A Plug Flow Reactor For Studying Fuel Autoignition Chemistry at Pressures of Up To 50 Bar

A Plug Flow Reactor for studying fuel autoignition
chemistry at pressures of up to 50 bar

by
Julien Cochet
Submitted to the Department of Mechanical Engineering
in partial fullment of the requirements for the degree of
Master of Engineering in Mechanical Engineering
at the
UNIVERSITY OF MELBOURNE
July 2013
c Julien Cochet, MMXIII. All rights reserved.
The author hereby grants to UNIMELB permission to reproduce and to distribute
publicly paper and electronic copies of this thesis document in whole or in part in
any medium now known or hereafter created.
Author . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Department of Mechanical Engineering
September 13, 2013
Certied by . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Yi Yang
Senior Lecturer
Thesis Supervisor
Accepted by . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Michael Brear
Associate Professor
This page intentionally left blank.
A Plug Flow Reactor for studying fuel autoignition
chemistry at pressures of up to 50 bar
by
Julien Cochet
Submitted to the Department of Mechanical Engineering
on September 13, 2013, in partial fullment of the
requirements for the degree of
Master of Engineering in Mechanical Engineering
Abstract
In this thesis, a High Pressure Flow Reactor (HPFR) is designed to study the combustion
chemistry of conventional and alternative fuels over a wide range of conditions. The facility
can operate at pressures of up to 50 bar and temperatures of up to 1000 K. At these conditions,
the reactor was designed such that it meets the most recent Australian Standards (AS) and
University of Melbourne safety requirements. The design methodology is divided in four step:
1. reaction rate calculations to set the design constraints
2. sizing, structural dimensioning and CAD modelling of the pressure vessel
3. characterisation and development of the static in-line coaxial mixer
4. accuracy and efciency numerical estimation of the mixer within the reactor
The chemical kinetics calculations were conducted using Chemkin software. At the heart
of the PFR is a 1 m quartz tube with an internal diameter of 25 mm. The entire length of the
tube is considered as the test section and is maintained isothermal to within 5 K using four
insulated ceramic bre heaters. The mixing section consist in a series of parallel injectors
used to supply the fuel and the oxidiser to the ow reactor. For a better understanding of the
reactions in the HPFR, a model was developed using Comsol Multiphysics
R
, which couples
the injection process and the mixing reaction mechanism using a three-dimensional turbulent
jet in a coaxial ow model. The injector conguration in the PFR was chosen to minimise the
time to mix the injected fuel with the hot cross-ow of air.
Thesis Supervisor: Yi Yang
Title: Senior Lecturer
iii
When we nally got down to something,
which the individual says he really
wants to do, I will say to him, you do
that ; and forget the money. Because, if
you say that getting the money is the
most important thing, you will spend
your life completely wasting your time.
Youll be doing things you dont like
doing in order to go on living, that is to
go on doing things you dont like doing,
which is stupid. Better to have a short
life that is full of what you like doing
than a long life spent in a miserable way.
What If Money Was No Object?
Alan Wilson Watts
v
Preface
It must be mentioned that the design of a chemical reactor is no routine matter, and many
alternatives are probable for each process. In searching for the optimal solution, it is not just
the cost of the reactor that determines our decision, since one design may have the lowest
reactor cost, but the materials leaving the unit may be such that the treatment requires a
much higher cost than alternative solutions.
Reactor design uses information, knowledge and experience from a variety of chemical
engineering areas: thermodynamics, chemical kinetics, uid mechanics, heat transfer, mass
transfer and nally economics. Hence, when making these important decisions, I have come
to rely on several individuals for guidance and support.
In particular, I would like to thank my thesis advisor, Dr. Yi Yang without whom this
project would have never seen the light. His insight and inuence have always kept me
pointed in the right direction. When this project seemed to be at a standstill for extended
periods of time, he was understanding and patient. I have vast respect for him and am
thankful to have had the opportunity to work with him.
One person deserves a special recognition, although he was not here the full time, he was
vital from the very beginning of this work. Rhys Frazer passed on many of his insight and
was one of the guiding force in the modelling of the High Pressure Flow Reactor. Thank you
Rhys.
I would also like to express my heartfelt gratitude to Kai Morganti, Ashley Wiese, Peter
Dennis and Matthew Blom for their availability, kindness and dedication in contributing their
time and advice to assist me. They have shown more diligence in sharing their outstanding
knowledge that was intended to be only temporary, than anybody else in the thermodynamics
laboratory.
My family has been unconditionally supportive of my academic and non-academic
exploits over the years. I am grateful to have such a caring family. Thank you Mom and Dad.
And thank you M elanie.
Finally, I want to dedicate this thesis to my soon to be born nephew. I hope that in some
way, this accomplishment can serve as an inspiration for him to chase his dreams and achieve
his goals.
vii
Contents
Abstract iii
Preface vii
Contents xi
List of Figures xiv
List of Tables xv
List of Symbols xviii
1 Background 1
1.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.2 Motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.2.1 Generalities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.2.2 Octane index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.3 Objectives . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
2 Overview 5
2.1 Air delivery and heating . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
2.1.1 Air mass ow requirements . . . . . . . . . . . . . . . . . . . . . . . . . 6
2.1.2 Compressor selection . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.1.3 Air heater . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.2 Fuel delivery system . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
2.2.1 Fuel mass ow requirements . . . . . . . . . . . . . . . . . . . . . . . . 8
2.2.2 Fuel supply . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
2.2.3 Fuel ow control . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
2.2.4 Fuel heater calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
2.2.5 Fuel vaporisation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
2.2.6 Nitrogen supply . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
2.2.7 Nitrogen heater . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
2.2.8 Mixing device . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
3 Experimental apparatus 15
3.1 Flow reactor system . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
3.1.1 Quartz tube . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
3.1.2 Wall heater . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
3.1.2.1 Power requirements . . . . . . . . . . . . . . . . . . . . . . . . 16
3.1.2.2 Application . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
3.1.3 Insulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
ix
3.1.4 Pressurised vessel . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3.1.4.1 Stress calculation . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3.1.4.2 Material selection . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.1.5 Pipe ange . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.1.6 Ring seal . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.1.7 Radial thermal expansion . . . . . . . . . . . . . . . . . . . . . . . . . . 23
4 Mixing device 25
4.1 Principle . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
4.2 Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
4.2.1 Chocked ow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
4.2.1.1 Critical static pressure . . . . . . . . . . . . . . . . . . . . . . . 26
4.2.1.2 Maximum mass ow rate . . . . . . . . . . . . . . . . . . . . . 27
4.2.2 Hole distribution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
4.2.2.1 Conguration . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
4.2.2.2 Nitrogen nozzles diameter . . . . . . . . . . . . . . . . . . . . 28
4.2.2.3 Pitch of the holes . . . . . . . . . . . . . . . . . . . . . . . . . . 28
4.2.2.4 Nitrogen inlet depth . . . . . . . . . . . . . . . . . . . . . . . . 29
4.2.3 Air hole diameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
4.3 Material selection . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
4.4 Stress calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
4.4.1 Data input . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
4.4.1.1 Simulation mode . . . . . . . . . . . . . . . . . . . . . . . . . . 30
4.4.1.2 Elements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
4.4.2 Material . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
4.4.3 Results and discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
4.4.3.1 Thermal expansion . . . . . . . . . . . . . . . . . . . . . . . . 31
4.4.3.2 Stress . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
4.4.3.3 Orice plate lifetime . . . . . . . . . . . . . . . . . . . . . . . . 32
4.4.4 Thickness of the plate . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
4.5 Diffuser . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
4.5.1 Principle . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
4.5.2 Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
5 Mixing efciency 35
5.1 Flow problem formulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
5.1.1 Geometry and ow model . . . . . . . . . . . . . . . . . . . . . . . . . . 35
5.1.2 Governing equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
5.1.2.1 Turbulent ow . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
5.1.2.2 Mass balance . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
5.2 Boundary conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
5.2.1 Initial conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
5.2.2 Diffusion coefcient . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
5.2.3 Schmidt number . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
5.2.4 Symmetry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
5.3 CFD modelling strategy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
5.3.1 Mesh . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
5.3.2 Solver . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
5.4 Validation and verication . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
5.4.1 Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
5.4.2 Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
5.4.3 Jet entry length . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
x
5.4.4 Comparisons of the results . . . . . . . . . . . . . . . . . . . . . . . . . 41
5.5 Results and discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
5.5.1 Velocity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
5.5.1.1 Recirculation zone . . . . . . . . . . . . . . . . . . . . . . . . . 42
5.5.1.2 Turbulence kinetic energy . . . . . . . . . . . . . . . . . . . . 42
5.5.2 Concentration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
5.5.3 Evolution of concentration . . . . . . . . . . . . . . . . . . . . . . . . . 44
5.6 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
6 Conclusion 47
6.1 Specications . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
6.2 Notable achievements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
6.2.1 Overall design . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
6.2.2 Fuel-oxidiser mixer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
6.3 Further work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 48
A Calculations 49
A.1 Chemkin fuel consumption simulations . . . . . . . . . . . . . . . . . . . . . . 50
A.2 Fuel ow calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
A.2.1 air . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
A.2.2 ethanol . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
A.2.3 iso-octane . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
A.2.4 n-heptane . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
A.2.5 toluene . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
A.3 Nitrogen ow calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
A.4 Nitrogen supply calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59
A.5 Fuel/Nitrogen vessel mixing calculations . . . . . . . . . . . . . . . . . . . . . 60
A.6 Pressure loss calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
A.6.1 Orice plate . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
A.6.2 Quartz tube . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
A.6.2.1 Friction factor . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
A.6.2.2 Newton-Raphson . . . . . . . . . . . . . . . . . . . . . . . . . 67
A.7 Thermal-Stress analysis . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71
B Drawings 73
B.1 Detailed drawings of the mixing section . . . . . . . . . . . . . . . . . . . . . . 74
B.2 Details of the parts contained within the injector . . . . . . . . . . . . . . . . . 75
B.3 Main dimensions of the orice plate . . . . . . . . . . . . . . . . . . . . . . . . 76
C CFD analysis process 77
C.1 Details of the CFD domain . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 78
C.2 Computational mesh . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
C.3 Smith et al. numerical results . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80
C.3.1 Side view concentration . . . . . . . . . . . . . . . . . . . . . . . . . . . 80
C.3.2 Cross sectional concentration . . . . . . . . . . . . . . . . . . . . . . . . 81
C.4 CFD results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82
C.4.1 Air mass ow rate: 12 g/s . . . . . . . . . . . . . . . . . . . . . . . . . . 82
C.4.2 Air mass ow rate: 60 g/s . . . . . . . . . . . . . . . . . . . . . . . . . . 83
C.4.3 Cross sectional nitrogen/air axis velocity proles . . . . . . . . . . . . 84
C.4.4 Turbulent kinetic energy . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
Bibliography 91
xi
List of Figures
1.1 World primary energy consumption . . . . . . . . . . . . . . . . . . . . . . . . 1
2.1 Schematic of the PFR facility . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
2.2 Pressure of vaporisation vs temperature for ethanol and iso-octane . . . . . . 10
2.3 Breakup regime reached for 1
st
analysis . . . . . . . . . . . . . . . . . . . . . . 12
2.4 Breakup regime reached for 2
nd
analysis . . . . . . . . . . . . . . . . . . . . . . 13
2.5 Spray trajectories for nal nozzle diameter of 300 m . . . . . . . . . . . . . . 13
3.1 Schematic of a PFR [Dryer, 1992] . . . . . . . . . . . . . . . . . . . . . . . . . . 15
3.2 Upper limit lines for heater performance . . . . . . . . . . . . . . . . . . . . . . 18
3.3 One-dimensional heat ow through cylindrical section . . . . . . . . . . . . . 19
3.4 Stress in cylinder under internal pressure . . . . . . . . . . . . . . . . . . . . . 20
3.5 Stress distribution in a cylinder under internal pressure . . . . . . . . . . . . . 22
4.1 Orice plate outline . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
4.2 Distribution of holes on the perforated plate . . . . . . . . . . . . . . . . . . . 28
4.3 FEA domain, load and boundary overview . . . . . . . . . . . . . . . . . . . . 30
4.4 Orice plate under thermal and pressure load . . . . . . . . . . . . . . . . . . 32
4.7 Side view . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
4.5 Average Stress to Rupture of Stainless Steel 253 MA . . . . . . . . . . . . . . . 33
4.6 Lifetime of the perforated plate . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
4.8 Conical diffuser schematic . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
4.9 Mixing efciency versus diffuser angle [Patterson, 1938] . . . . . . . . . . . . 34
5.1 Simplication of the orice plate for the CFD model . . . . . . . . . . . . . . . 36
5.2 Setup of Smith et al. experiment of JICF . . . . . . . . . . . . . . . . . . . . . . 41
5.3 Axial mean velocity decay along the jets axis at 12 g/s . . . . . . . . . . . . . . 43
5.4 Axial mean velocity decay along the jets axis at 60 g/s . . . . . . . . . . . . . . 43
5.5 Axial normalised Turbulent Kinetic Energy along the jet axis at 12 g/s . . . . 44
5.6 Axial normalised Turbulent Kinetic Energy along the jet axis at 60 g/s . . . . 44
5.7 Evolution of normalised concentration at 12 g/s . . . . . . . . . . . . . . . . . 45
5.8 Evolution of Nitrogen concentration at 60 g/s . . . . . . . . . . . . . . . . . . . 45
A.1 Consumption rates of iso-octane at T = 1000 K . . . . . . . . . . . . . . . . . . 50
A.2 Consumption rates of n-heptane at T = 1000 K . . . . . . . . . . . . . . . . . . 50
A.3 Consumption rates of ethanol at T = 1000 K . . . . . . . . . . . . . . . . . . . . 51
A.4 Pressure loss vs velocity for = 17.015 kg/m
3
. . . . . . . . . . . . . . . . . . . 66
A.5 Pressure loss vs Open Area for v = 16.41 m/s . . . . . . . . . . . . . . . . . . . 67
B.1 Details and parts name of the mixing section . . . . . . . . . . . . . . . . . . . 74
B.2 Details of the injection . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
B.3 Main dimensions of the orice plate . . . . . . . . . . . . . . . . . . . . . . . . 76
xiii
C.1 Domain and dimensions of the CFD simulation . . . . . . . . . . . . . . . . . . 78
C.2 CFD Mesh for the turbulent ow equations . . . . . . . . . . . . . . . . . . . . 79
C.3 CFD Mesh for the mass transport equations . . . . . . . . . . . . . . . . . . . . 79
C.4 Side-view averaged concentration . . . . . . . . . . . . . . . . . . . . . . . . . 80
C.5 Cross sectional averaged concentration r = 10 . . . . . . . . . . . . . . . . . . 81
C.6 Cross sectional averaged concentration r = 20 . . . . . . . . . . . . . . . . . . 81
C.7 Velocity prole along the mixing section at m
Air
= 12 g/s . . . . . . . . . . . . 82
C.8 Concentration along the mixing section at m
Air
= 12 g/s . . . . . . . . . . . . . 82
C.9 Velocity prole along the mixing section at m
Air
= 60 g/s . . . . . . . . . . . . 83
C.10 Concentration along the mixing section at m
Air
= 60 g/s . . . . . . . . . . . . . 83
C.11 Proles of mean cross sectional velocity at 12 g/s . . . . . . . . . . . . . . . . . 84
C.12 Proles of mean cross sectional velocity at 60 g/s . . . . . . . . . . . . . . . . . 84
C.13 Volume plot of the turbulent kinetic energy (upper limit) . . . . . . . . . . . . 85
C.14 Volume plot of the turbulent kinetic energy (lower limit) . . . . . . . . . . . . 85
xiv
List of Tables
2.1 Mass ow of air for different fuels/environment . . . . . . . . . . . . . . . . . 6
2.2 Predicted sampling distance for iso-octane at m = 60 g/s . . . . . . . . . . . . 7
2.3 Power of the heater . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.4 Kiln properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
2.5 Fuel properties and ow rates . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
2.6 Fuel heater power for temperature change of 210 K . . . . . . . . . . . . . . . 10
2.7 Required enthalpy change for fuel to vaporise . . . . . . . . . . . . . . . . . . 10
2.8 Number of nitrogen bottles required to run for 4 h at 3 g/s . . . . . . . . . . . 11
2.9 Droplet lifetime and vessel length for different vessel diameters . . . . . . . . 12
3.1 Parameters of air at 1000 K and 50 bar . . . . . . . . . . . . . . . . . . . . . . . 16
3.2 Dimensions of components at 1000 K . . . . . . . . . . . . . . . . . . . . . . . . 23
4.1 Pressure loss for different drill bits . . . . . . . . . . . . . . . . . . . . . . . . . 29
4.2 Chemical composition of Stainless Steel 253 MA in % [Otokumpu, 2011] . . . 30
4.3 Load and boundary of FEA simulation . . . . . . . . . . . . . . . . . . . . . . . 31
4.4 Physical properties of 253 MA Stainless Steel . . . . . . . . . . . . . . . . . . . 31
5.1 L
T
and I
T
values used for nitrogen and air inlet . . . . . . . . . . . . . . . . . . 38
5.2 CFD simulation boundary conditions . . . . . . . . . . . . . . . . . . . . . . . 40
5.3 CFD simulation parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
5.4 Average mixing time and mixing length . . . . . . . . . . . . . . . . . . . . . . 46
xv
List of Symbols
Compounds
C
2
H
6
O ethanol
C
8
H
18
iso-octane
C
7
H
16
n-heptane
C
6
H
5
CH
3
toluene
Dimensionless numbers
Nu Nusselt number
Oh Ohnesorge number
Pr Prandtl number
Re Reynolds number
We Weber number
Greek letters
thermal expansion coefcient
w
layer thickness
strain
i
Lennard-Jones energy
specic heat ratio
dynamic viscosity
poissons ratio
density
stress
i
hard sphere collision diameter
residence time
mix
mixing time
Roman letters
A area
A
t
area at the throat
c concentration
c normalised concentration
c
p
specic heat at constant pressure
c
v
specic heat at constant volume
xvii
D diffusion coefcient
d diameter
d
h
hydraulic diameter
E young modulus
f friction factor
H enthalpy
h heat-transfer coefcient
H
vap
heat of vaporisation
I
T
turbulent intensity
J momentum ux ratio
J
c
critical momentum ux ratio
k thermal conductivity
l length
l
e
entry length
l
mix
mixing length
l
s
sampling distance
L
T
turbulent length scale
m mass ow rate
M molar mass
m mass
P power
p pressure
Q volumetric ow rate
q heat ow
R thermal resistance
r radius
Rp
0.2
yield strength at 0.2 % strain
s factor of safety
Sc
t
turbulent Schmidt number
T temperature
t thickness
t
r
time to rupture
U overall heat-transfer coefcient
V volume
v velocity
Y mass fraction
Subscripts
()
f in
nal
()
i
inner
()
ini
initial
()
o
outer
xviii
CHAPTER 1
Background
The correlation between the Gross Domestic Product (GDP) of economies and their energy
consumption is widely acknowledged, particularly for economies in the developed coun-
tries. Despite ongoing improvements in energy efciency
1
and energy intensity
2
, worldwide
economic growth continues to be accompanied by increased energy production and consump-
tion. As GDP growth is often used as an indicator of improvement in quality of life and it is
common for governments to focus policy-making on economic growth. As a result, it appears
unlikely that energy demand will fall in the coming years. In fact, the only recent annual
global decrease (1.5%) in fossil fuel consumption measured occurred in 2009 and coincided
with the only recent decrease (2.3%) in global GDP g. 1.1 [BP p.l.c, 2010, USDA, 2012].
Figure 1.1: World primary energy consumption from 1986 to 2011 [BP p.l.c, 2010]
1
Amount of primary energy consumed to perform a unit of work
2
$GDP per unit of primary energy consumed
1
1. BACKGROUND
1.1 Introduction
Combustion technology is widespread, well understood and is likely to remain the largest
contributor to world energy supply in the near future. In 2009, combustion of coal, oil and gas
still accounted for 81% of global energy production and is therefore considered as one of the
most important phenomenon [Vandooren and Dias, 2013]. However, the major issue is the
large and increasing amount of harmful by-products that it generates. These toxic substances
are emitted primarily into the earth atmosphere, causing air pollution and human health
problems. The major air pollutants from hydrocarbon combustion are carbon monoxide,
nitrogen oxides, sulfur oxides and unburned hydrocarbons. For decades, international
societies have been trying to reduce the amount of pollutant emission using technological
innovation on engines, where detailed knowledge of combustion processes and chemical
kinetics plays an important role [IEA, 2011]. On the same basis, reaction mechanisms can
be efciently improved using a hierarchical approach, beginning with systems that are
commonly used in the world, internal-combustion spark-ignition engines (IC-SI). The most
widely used method to reduce CO
2
emission from IC-SI is by improving thermal efciency
and increase of compression ratios. However, any signicant increase in compression ratio in
SI engines is limited by the phenomenon of engine knock [Chen, 1999].
1.2 Motivation
Fuel conversion efciency of an IC-SI engine is directly related to engine compression ratio.
Although the relationship is not linear, increasing the compression ratio will increase the
output of an engine. Because increasing internal mechanical losses uses more power than
increasing compression ratio, a practical limit is reached when the compression ratio ap-
proaches 16-to-1 [Heisler, 1995]. Unfortunately, increasing compression ratio leads to changes
in the combustion process. These changes can cause abnormal combustion event: knock.
1.2.1 Generalities
Engine knock, also known as autoignition, occurs when the end-gas, the portion of gas
between the ame and the cylinder, self-ignite before the arrival of the ame. Autoignition in
the end-gas produces unwanted pressure spikes which can be heard as a sharp metallic sound,
and thus, called engine knock. It can cause severe damage and its cause are therefore deeply
investigate in order to avoid auto-ignition in an IC-SI engine [Towers and Hoekstra, 1998].
1.2.2 Octane index
It is specic to high-performance engines and is affected by four parameters: pressure, temper-
ature, residence time and fuel composition [Heywood, 1988]. Consequently, these parameters
have been investigated to characterise their effect on autoignition and two methods have
been established: the Research method and the Motor method [Franklin and Murphy, 1989].
Their main objective is to measure the octane index (OI) of different fuels. The higher the OI,
the more effectively it can resist the occurrence of autoignition. In both methods, the OI is
obtained by comparing the knock tendency of this fuel with the tendency of an equivalent
mixture of two primary reference fuels: iso-octane and n-heptane. iso-Octane is assigned an
OI of 100, while n-heptane is assigned an OI of 0. Because iso-octane can resists autoignition
effectively, researches have been focusing on developing a model predicting its chemical
2
1.3 Objectives
kinetic under various conditions [Westbrook and Pitz, 1987, Grifths, 1995]. This models
need to be validated with experimental data obtained in devices including CFR engines,
shock tubes, jet stirred or plug ow reactors.
1.3 Objectives
Several studies can be found in the literature relating iso-octane and n-heptane oxidation
at low temperatures and elevated pressures. However, these studies do not cover all au-
toignition phenomenon as it does not occur until it has entered the intermediate temperature
regime [Leppard and Engineers, 1992, Ciajolo and DAnna, 1998]. Therefore, the main objec-
tive of this work is to design a reactor capable of studying pressures, and more importantly
temperatures effects, on those species.
3
CHAPTER 2
Overview
The following section describes the design for the ow reactor system (see g. 2.1 page 6).
There are 4 main lines described from top to bottom:
Line 1 (N2): Bottled nitrogen gas will be regulated to above operating pressure, heated
and then will be used to vaporise fuel in a mixing device.
Line 2 (Fuel): Pressurised cylinders containing fuel will be used to generate fuel ow. The
fuel will then be heated to below the vapour temperature at the prescribed pressure and
sprayed into a vessel with a cross ow of hot nitrogen in order to be vaporised.
Line 1+2 (N2+Fuel): Nitrogen and vaporised fuel will ow through this line up until a
mixing device (yet to be specied) where perfect mixing is to occur with compressed, oil-free
air.
Line 3 (Inner Air): Compressed air in this line will be metered for ow control at the
compressor delivery pressure, then regulated to the operating pressure as required. The air
will then be heated and reach a mixing device where it will perfectly mix with the fuel.
Line 4 (Outer Air): Compressed air in this line will be regulated to the required operating
pressure and ow through a pressure vessel surrounding the quartz tube. The purpose of
the line is to maintain the pressure of the outer wall of the quartz tube so it is the same as
that of the inside, minimising pressure differentials across the tube wall. Line 4 will most
likely have a small ow rate as once the vessel is pressurised, the hot tube will in turn heat
the air and increase the pressure. Therefore a valve will be required downstream to regulate
the outer pressure.
Line 3+4 (Equalisation): Line 3 and 4 are interconnected before line 3s heater in order
to equalise pressure on the inner and outer of the quartz tube on startup. This minimises
the impact of pressure differentials on the system. Once pressurisation is complete, a valve
mounted on this line will be closed, isolating both lines.
Quartz Tube: Once the air and fuel mix, they enter a quartz tube where some initial
chemical reaction is predicted to occur. A sample probe connected to a gas chromatograph
and mass spectrometer collects the products to be analysed. The remaining products will
pass through a valve that controls the pressure in the reactor and then into the exhaust.
5
2. OVERVIEW
Line 1
Line 2
Line 4
Line 3
Nitrogen
200
bar
60
bar
Compressor
Filter Air receiver
Regulator
Regulator
Regulator
Regulator
30-70
bar
124
bar
Pressurised liquid
fuel container
Meter valve Shutoff valve
Shutoff valve
10-50
bar
10-50
bar
Flowmeter
Heater
Heater
Gaseous fuel
Mixing
device
Check
valve
PFR
Back pressure
valve
Back pressure
valve
Meter valve
Meter valve
Flowmeter
Flowmeter
Flowmeter
Mixing
device
Heater
Exhaust
Shutoff valve
Figure 2.1: Schematic of the PFR facility
2.1 Air delivery and heating
2.1.1 Air mass ow requirements
Using Chemkin [Chemkin, 2012], simulations were conducted in order to nd the upper and
lower limits of the mass ow requirements for the proposed design of the high pressure plug
ow reactor. The chemical kinetics mechanisms of ethanol, iso-octane and n-heptane were
sourced from [LLNL, 2012] and used in several simulations.
The simulations were performed using a plug ow reactor of length 1000 mm and diame-
ter 25 mm, with an equivalence ratio of = 0.05. The condition of matching the reaction time
with the residence time was used in conjunction with several pressures and temperatures.
The reaction time was considered to be when the original fuel was completely consumed
at the end of the reactor (1000 mm). The velocity and mass ow rates were recorded (see
table 2.1), and Reynolds numbers were calculated (using average approximations of viscosity
and density) to ensure turbulent ow.
Table 2.1: Mass ow of air for different fuels/environment
Fuel
T p V Re m
[K] [bar] [m/s] [s] [-] [g/s]
C
8
H
18
800 10 0.5 2 2 300 1.14
700 50 1 1 5 000 12.2
850 50 6 0.17 50 000 60
1 000 50 115 0.0087 120 000 1 000
C
7
H
16
900 50 105 0.0095 100 000 1 000
1 000 50 257 0.0039 200 000 2 200
C
2
H
6
O
1 000 10 15 0.07 100 000 25
1 000 50 50 0.02 100 000 475
6
2.1 Air delivery and heating
From these results the compressor required to supply the air to the ow reactor must be
sufcient to supply approximately 12 2200 g/s to allow the reaction time to be of a similar
magnitude to that of the residence time, and provide a high enough Reynolds number to
ensure turbulent ow in the reactor. The free air delivery to the compressor will be in the
range 473 113000 L/min.
2.1.2 Compressor selection
An oil free single cylinder compressor has been sourced that can provide 50 60 bar of
pressure at a ow rate up to 60 g/s (3000 L/min). For the higher temperature reactions listed
in table 2.1, it should be noted that although the reaction time (consumption of fuel) occurs
quite rapidly, there will still be the possibility that some samples can be collected at the very
start of the reactor (cf. table 2.2). Appendix A.1 shows the predicted variation in the fuel
consumption rates at different pressures for iso-octane, n-heptane and ethanol at 1000 K.
Table 2.2: Predicted sampling distance for iso-octane at m = 60 g/s
P T Q l
s
[bar] [K] [g/L] [L/s] [mm]
10 1 000 3.48 17.22 880
20 1 000 6.97 8.61 300
30 1 000 10.45 5.74 160
40 1 000 13.94 4.30 100
50 1 000 17.42 3.44 70
50 950 18.34 3.27 170
50 900 19.36 3.10 400
50 850 20.50 2.76 900
50 800 21.78 2.76 1 000
50 750 23.23 2.58 1 000
50 700 24.89 2.41 1 000
2.1.3 Air heater
The compressed air is required to be heated after a ow meter. Assuming that we require a
nal temperature T
2
= 1000 K(max) froman initial T
1
= 300 K(temperature fromcompressor)
we can calculate the power required to be supplied by the heater using the mass ow rate,
q = mc
p
(T
2
T
1
) (2.1)
using c
p
= 1.13 J/g K from [LLNL, 2012], the heating power can be found table 2.3.
Table 2.3: Power of the heater
m T
1
T
2
P
[g/s] [K] [K] [kW]
12 300 600 4
12 300 1000 9.5
60 300 600 20.3
60 300 1000 47.5
There is a possibility of a kiln being used as the heating source. The specications of
this kiln are listed in table 2.4. In order to determine the temperature of the exiting air given
7
2. OVERVIEW
the kiln specications, a simple Steady Flow Energy Equation (SFEE) assuming a calorically
perfect gas (cf. eq. (2.1)). Using this analysis the air could possibly reach a temperature
of approximately 455 K when the mass ow is greatest (60 g/s) or 1000 K at the lower rate
(12 g/s).
Table 2.4: Kiln properties
Type
Dimensions V P Power supply Temp
[mm] [L] [kW] [V] [A] [K]
Tetlow 460460460 97.34 10.8 415 15 1573 K
2.2 Fuel delivery system
2.2.1 Fuel mass ow requirements
Using an equivalence ratio = 0.05 and a mass ow rate ranging from 12 60 g/s, we
can calculate the fuel ow requirements for ethanol, iso-octane, n-heptane and toluene (ap-
pendix A.2). The results are outlined in table 2.5.
Table 2.5: Fuel properties and ow rates
Fuel
M m
[g/L] [g/mol] [mol/s] [g/s] [L/min]
C
2
H
6
O 800 46 1.5-7.3 10
3
67-335 10
3
5-25 10
3
C
8
H
18
720 114 0.3-1.7 10
3
40-199 10
3
3-17 10
3
C
7
H
16
684 100 0.4-2 10
3
40-199 10
3
3-17 10
3
C
6
H
5
CH
3
870 92 0.5-2.4 10
3
45-223 10
3
3-15 10
3
From these calculations we can assume that our ow range of fuel through a positive
displacement ow meter will be in the range 0.003 0.025 L/min. If we were to undertake
4 hours of continuous operation, the fuel used will be 0.8 6.1 L depending on the type of
fuel and the test conditions. The ow meter sourced must have peruoro seals in order to
account for corrosive fuels, including ethanol and ketones.
2.2.2 Fuel supply
We would like to use a nitrogen bottle to pressurise the fuel for supply. This will provide a non
pulsating ow of the fuel, allowing the experiment to offer more accurate results. To enable
this, we would like to use Swagelok double ended sample cylinders [Swagelok, 2013]. The
cylinder would start full of fuel in a vertical position, with the top end attached to a nitrogen
ow at the required pressure, and the bottom end connected to the fuel line. The sample
cylinders have a pressure rating of 124 bar and volume of 3.8 L. Therefore, for maximum
fuel consumption over 4 h (6.1 L), there must be a minimum of two cylinders, linked via a
manifold to allow for refuelling during testing (if required).
This approach will consume some of the nitrogen gas, which is a downside of this
approach. If the nitrogen is regulated down to 124 bar, from the cylinder pressure, and
assuming it will have a temperature of 300 K, then the density can be approximated using
the ideal gas law (142 g/L). From this value, and the fact that we know at maximum fuel
ow rate we use 6.1 L over 4 h, we can calculate the mass of nitrogen needed to pressurise
the fuel system (0.9 kg excluding line losses).
8
2.2.3 Fuel ow control
If the pressurised cylinder system was to be used, the extra ttings (compared to a standard
fuel pump) that would be required to run the system would be:
one high pressure regulator to regulate the nitrogen from tank conditions.
two double ended cylinders.
two ball valves per cylinder to allow for refuelling and isolation.
The common products that are required are a metering valve (needle or similar) and a
ow meter (positive displacement preferred). These two items can be replaced with a device
that completes both operations, such as a mass ow controller.
2.2.4 Fuel heater calculations
If we were to heat the fuel before spraying it into a hot nitrogen ow, in order to vaporise
it, we need to limit the temperature to the saturation temperature of the fuel, so multi-phase
ow through the nozzle is avoided. From [Lange and Dean, 1973] the vapor pressure of
ethanol as a function of temperature is,
p
mmHg
= 10
8.04494
1554.3
222.65+T
(2.2)
which gives us for iso-octane [Reid et al., 1987],
log
e
_
p
vp
p
c
_
= (1 x)
1
[Ax + Bx
1.5
+ Cx
3
+ Dx
6
] (2.3)
where,
x = 1
T
T
c
T
c
= 54 K p
c
= 25.7 bar
_
_
A = 7.3889
B = 1.25294
C = 3.16606
D = 2.22001
(2.4)
Using both of these formulas and comparing with [NIST, 2011], g. 2.2 shows that if the
fuel is kept below 514 K, single phase ow can be maintained. This can be conrmed by the
critical temperatures of the fuels in their pure forms (cf. table 2.6) at their corresponding
pressures.
Table 2.6 outlines the heater requirements for a change in temperature of 210 K for the
different fuels. The critical temperatures were sourced from [NIST, 2011] along with the c
p
values, which were averaged across the temperature range 300 500 K. These calculations
show that the heater required for pre-heating the fuel should be rated to at least 200 W to
allow for some losses in the system. It should also be noted that the heater should be able to
be used down to 90 W, to allow for the minimum ows of the fuels.
2.2.5 Fuel vaporisation
The enthalpy of the fuel will need to be increased by a cross-ow of heated nitrogen in order
to achieve vaporisation of the fuel. This increase is outlined in table 2.7.
The heat supply to the nitrogen is limited by a number of factors, including the initial
temperature of the nitrogen, the ow rate of the nitrogen and the nal temperature of the
9
2. OVERVIEW
1
10
100
300 350 400 450 500 550 600
p
[
b
a
r
]
T [K]
ethanol
octane
Figure 2.2: Pressure of vaporisation vs temperature for ethanol and iso-octane
Table 2.6: Fuel heater power for temperature change of 210 K
Fuel
T
c
c
p
mmax P
[K] [J/kgK] [g/L] [L/min] [g/s] [W]
C
2
H
6
O 514 2 467 800 0.025 0.335 173
C
8
H
18
544 2 610 720 0.017 0.199 109
C
7
H
16
540 2 644 684 0.017 0.199 110
C
6
H
5
CH
3
590 2 067 870 0.015 0.223 97
nitrogen and subsequently the nal fuel temperature. To limit the parameters in the problem,
the initial temperature of the nitrogen has been set to the uppermost temperature limit of
the material that is most likely to be used in manufacture, 316L stainless steel (800 K). The
exit temperature of the vaporiser has been set above the vapor point of all fuels at the partial
pressure (550 K), so that condensation is prevented within the line. At this temperature, the
enthalpies of each substance can be calculated, and using the rst law of thermodynamics
the mass ow of the nitrogen can be found.
It was established in appendix A.3 that if a mass ow rate of 1 g/s was used for the
nitrogen at 800 K, the enthalpy of all fuels would increase enough to achieve vaporisation,
and the nal temperature after mixing, 550 K, would allow the fuels to be maintained in their
vapour phases.
Table 2.7: Required enthalpy change for fuel to vaporise
Fuel
Qmin Qmax H
vap
min H max H
[mol/s] [mol/s] [kJ/mol] [J/s] [J/s]
C
2
H
6
O 1.5 10
3
7.3 10
3
38.56 57.84 281.49
C
8
H
18
0.3 10
3
1.7 10
3
34.41 10.32 58.50
C
7
H
16
0.4 10
3
2.0 10
3
31.77 12.71 23.54
C
6
H
5
CH
3
0.5 10
3
2.4 10
3
37.79 18.90 90.70
10
2.2.6 Nitrogen supply
The ow rate is limited only by the time for which we wish to operate the ow reactor, the
volume and pressure of the nitrogen bottle(s) and the temperature to which the nitrogen can
be heated (for piping purposes). A ow rate of 1 g/s has been calculated for fuel vaporisation
and thus 14.4 kg of N
2
will be required if the process was to run for 4 h. On top of this, an
extra 1 kg of N
2
must be available to account for pressurising the fuel tank at the maximum
fuel ow rate, if the Swagelok double ended sample cylinders are to be used for fuel delivery.
The nitrogen bottles that have currently been sourced are outlined in table 2.8. Assuming
they can only be used down to a pressure of 70 bar (likely pressure the N
2
carrier gas will be
used at), the full mass in the bottles will not be able to be used (see appendix A.4).
Table 2.8: Number of nitrogen bottles required to run for 4 h at 3 g/s
Supplier
p V m m
av
< 100 bar # bottles
[bar] [L] [kg] [kg] [-]
Coregas E 200 21.5 4.83 3.14 5
Coregas G 176 47.73 9.43 5.68 3
Supagas 300 43.33 14.59 11.19 2
Airliquide 147 46.26 7.63 4 4
Stargas 200 45.50 10.22 6.64 3
2.2.7 Nitrogen heater
Assuming the nitrogen tank initially starts at 300 K and undergoes isentropic expansion
through the regulator (from 200 to 70 bar) we can expect the temperature of the nitrogen
before the heater to drop according to,
T = T
t
(
p
p
t
)
1
(2.5)
From this, the lowest temperature that is expected before the heater is 160 K and thus to
increase the temperature to 800 K (the requirement for vaporisation) at a ow rate of 1 g/s,
the heater must be rated greater than 850 W.
2.2.8 Mixing device
Using the ow details of the fuel and nitrogen, along with and the expected temperatures
during mixing, some analysis was used to optimise the fuel nozzle type and dimensions of
the mixing vessel. It was assumed that the fuel is going to be injected as a spray of droplets
into the hot nitrogen ow, and vaporise from a liquid predominately via heat transfer. The
droplets were assumed to be of the same size as the holes in the nozzle.
From these assumptions, several calculations (see appendix A.5) of spray trajectory
[Salewski, 2006] and droplet lifetime [Turns, 2012] were completed. The variables in the
problem, listed in eqs. (A.13) and (A.14), were the number of nozzle holes, the size of nozzle
holes and the diameter of nitrogen ow. The number of holes was set to 7 as [Ismail, 2010]
found that this promoted the greatest mixing from a diesel injector at different ow rates.
The diameter of the nitrogen ow was set to 6.35 mm to allow for ease in manufacture
(standard piping size) and the size of the holes was iterated until the nozzle atomisation
11
2. OVERVIEW
criterion (g. 2.3) of Oh = 100Re
0.92
[Lefebvre, 1989] was satised. The diameters of the 7
orices were made only to satisfy the atomisation criterion, to allow for optimal trajectory of
the fuels. It was found that the diameters were extremely small (of of 10 m), and as such
the manufacturing process required (laser drilling) limited the depth of the cut to 100 m,
leaving the nozzle wall susceptible to failure due to the pressure differential. The mixing
vessel and cross ow setup could be completed simply with a standard Swagelok 6.35 mm
Tee with 6.35 mm ttings attached [Knox, 2013]. A stainless steel nozzle with holes of a size
of a standard drill bit (down to 0.3 mm) can be then silver soldered (brazed) onto the fuel
inlet line. This nozzle would be able to withstand the pressures across the wall, as the wall
can have a thickness of greater than 1 mm if required.
To design this nozzle the same process was undertaken as above but the number of
holes was set to 1. A breakup regime of Second wind induced (cf. g. 2.4) was deemed
acceptable, as it became difcult to achieve the atomisation regime due to the size of the holes
being larger. The trajectories of each fuel for a single orice of 300 m can be seen in g. 2.5.
It can be seen that some wall wetting may occur, but if steady state conditions are achieved,
this should not be an issue (especially if the Tee itself is heated). The droplet lifetime and
vessel length are summarised in table 2.9, which assumes the droplet diameter is that of the
orice diameter (300 m). From these results it would be benecial to increase the diameter
of the tubing after the mixing, to ensure that all of the fuel has been vaporised without having
a substantial amount of pipe where heat can be lost. The pipe after mixing should be well
insulated, if not heated, to prevent condensation of the fuel before entering the quartz reactor.
Table 2.9: Droplet lifetime and vessel length for different vessel diameters
Fuel
Droplet d
vessel
for d
vessel
for d
vessel
for d
vessel
for
lifetime l = 6.35 mm l = 12.7 mm l = 19.0 mm l = 25.4 mm
[ms] [mm] [mm] [mm] [mm]
C
2
H
6
O 97 109 27 12 7
C
4
H
18
413 462 116 51 29
C
7
H
16
86 7 24 11 6
C
6
H
5
CH
3
111 124 31 14 8
0.001
0.01
0.1
1
10
100
1 10 100 1000 10000 100000
O
h
Re
Atomisation regime
Second wind induced regime
fuel
+
+
+
+
+
Figure 2.3: Breakup regime reached for 1
st
analysis using hole diameters of 10 m
12
0.001
0.01
0.1
1
10
100
1 10 100 1000 10000 100000
O
h
Re
Atomisation regime
Second wind induced regime
fuel
+
+
+
+
+
Figure 2.4: Breakup regime reached for 2
nd
analysis using hole diameters of 300 m
0
5
10
15
20
1 0 1 2 3 4 5 6
y
/
d
x
/d
Ethanol
iso-Octane
n-Heptane
Toluene
Figure 2.5: Spray trajectories for nal nozzle diameter of 300 m
13
CHAPTER 3
Experimental apparatus
An important aspect of this project was the design of a novel High Pressure Flow Reactor facility.
This facility enables investigations of homogeneous combustion chemistry involving gaseous
reactants of the elements H, O, C and N at pressures of up to 50 bar, and temperature of up
to 1000 K.
The facility is shown g. 3.1 and can be divided into 3 main sections. The rst is the
reactor system which consists of the ow reactor, the quartz tube and all the components
contained within the pressure vessel. The second system includes the ow control hardware
used to regulate the gas ow into the reactor : (i) meter valves (ii) ow meters (iii) mix-
ing devices (iv) regulators. The third system includes the various probes, analysers and
sample conditioning hardware used to acquire measurements inside the ow reactor. It is
based on several models ([Dryer, 1992], [Held, 1993], [Schmidt, 2001], [Lenhert, 2004] and
[Rasmussen, 2005]), but since major changes have been made, a full description of these three
systems is explained in details in the following chapters.
Electrical resistance
heater
Main N
2
carrier gas
Wall heaters
Sample probe
Mixer/Diffuser
Fuel line
Oxygen inlet
Fuel evaporator
Figure 3.1: Schematic of a High Pressure Flow Reactor [Dryer, 1992]
15
3. EXPERIMENTAL APPARATUS
3.1 Flow reactor system
3.1.1 Quartz tube
Due to the nature of the chemical reactivity occurring within the reactor, the walls of the
reactor have be a non-reactive material, which can also handle high temperatures. These
requirements eliminate Teon and Viton coated pipes, as they cannot handle high temper-
atures well. Thus, the reaction takes place in a quartz tube (d
i
= 25 mm, d
o
= 40 mm). The
outer diameter (o.d.) has been chosen by taking into account the minimum internal diameter
(i.d.) of both the cylindrical heaters ( 45 mm) and the graphete seal ( 40 mm) that are
commercially available (see sections 3.1.2 and 3.1.6).
3.1.2 Wall heater
3.1.2.1 Power requirements
Air at T
a
= 1000 K, p = 50 bar and m = 60 g/s enters the quartz (k = 1.4 W/m K) tube
having the following dimensions: d
i
= 25 mm, d
o
= 40 mm, l = 1000 mm. Giving the ambient
temperature T
= 293.15 K, the inner and outer surface temperature of the tube respectively
T
i
and T
o
, the objective is to nd out the heat loss per unit length of quartz tube. The ow
regime existing in the tube may be determined by calculating the Reynolds number:
Re =
vd
(3.1)
Using [NIST, 2011] for the properties of air at the above conditions:
Table 3.1: Parameters of air at 1000 K and 50 bar
c
p
k Pr
[kg/m
3
] [J/kgK] [W/mK] [Pas] [-]
17.15 1.14 10
3
67.52 10
3
43.6 10
6
0.702
with,
v =
m
A
i
= 7.12 m/s (3.2)
yields,
Re =
4 m
d
= 70 087 (3.3)
Assuming the ow enters the quartz tube fully developed, eq. (3.3) results in a turbulent
regime. In this case, a traditional expression for calculation of heat transfer in smooth tubes
is that recommended by [Dittus and Boelter, 1930],
Nu = 0.023Re
0.8
Pr
0.4
= 150.2 (3.4)
In fully developed turbulent ow regime at Re > 10 000, the most widely applicable
correlation for h is,
h
i
=
k
d
i
Nu = 405.7 W/m
2
K (3.5)
16
The thermal resistance of the quartz tube per meter is,
R
q
=
ln(
r
o/r
i
)
2k
= 53.4 10
3
(3.6)
On the same basis, the thermal resistance on the inside is,
R
i
=
1
h
i
2r
i
= 31.4 10
3
The free-convection heat-transfer coefcient on the outside of the pipe depends on the
temperature difference between the surface and ambient air. However, this temperature
being unknown and depending on the overall energy balance, we can still write the thermal
resistance,
R
o
=
1
h
o
2r
o
(3.7)
However we know from [Holman, 2010] that for laminar ow, the simplied relation for
h
o
from a horizontal cylinder to air is,
h
o
= 1.32
_
T
s
T
d
_
1
/4
(3.8)
The energy balance of the system can therefore be written as,
T
a
T
i
R
i
=
T
i
T
o
R
q
=
T
o
T
R
o
(3.9)
Combining eqs. (3.7) and (3.8) gives,
T
o
T
R
o
= 2r
o
1.32
d
1
/4
(T
o
T
)
5
/4
(3.10)
This relation may be introduced into eq. (3.9) to yield two equations with two unknowns,
surface temperature T
i
and T
o
,
1000 T
i
31.4 10
3
=
T
i
T
o
53.4 10
3
= 0.04
1.32
0.04
1
/4
(T
o
293.15)
5
/4
(3.11)
solving this system using Matlab gives,
T
o
= 904.4 K T
i
= 964.6 K
As a result, the outside heat-transfer coefcient and thermal resistance are,
h
o
= 1.32
_
T
o
T
d
o
_
1
/4
R
o
=
1
h
o
d
o
= 14.67 W/m
2
K = 0.542
The overall heat-transfer coefcient based on the outer area can now be written in term
of resistance,
U
o
=
1
A
o
(R
i
+ R
q
+ R
o
)
= 12.6 W/m
2
K (3.12)
Using eq. (3.12), the heat transfer for the above system is,
q = U
o
A
o
T
o
(3.13)
= U
o
A
o
(T
a
T
)
= 1 127 W
17
3.1.2.2 Application
The test section is maintained isothermal to within 5 K using three insulated electrical
resistance heaters with dimensions d
i
= 45 mm d
o
= 102 mm L = 305 mm (700 W,
240 V). As the pressure vessel experiences severe thermal shock (and probably chemical
attack), the use of fully cylindrical ceramic bre heaters easily ts the shape of the pressurised
vessel, but also provides high resistance and lightness. Because of its very low thermal
mass and thermal conductivity, it can handle extremely rapid cycling. From the ve existing
congurations : (i) Coil (ii) Embeded sinuated (iii) Exposed sinuated (iv) Embeded V-
sinuated (v) Exposed V-sinuated, and giving the details of the heaters performance from
[Watlow, 2011] (see g. 3.2), the coil conguration was favoured because of its low watt
density requirements, thus less energy consumption.
By taking into account the longitudinal thermal expansion of the pressurised vessel
during operation
1
, the heaters are xed on the lower end of the reactor while linked with a
prismatic joint on the upper end.
800
900
1000
1100
1200
1300
1400
1500
1600
0 1 2 3 4 5 6
L
o
a
d
t
e
m
p
e
r
a
t
u
r
e
[
K
]
Inner surface watt density [W/cm
2
]
Safe Performance
Beyond limits
(i)
(ii)
(iii)
(iv)
(v)
Figure 3.2: Upper limit lines for heater performance with (i) Coil (ii) Embeded sinuated (iii)
Exposed sinuated (iv) Embeded V-sinuated (v) Exposed V-sinuated
The inside temperature of each heater is controlled independently using four i.d. 0.140 mm
thermocouples. The required power to maintain the section isothermal, cf. eq. (3.13), being
far below the accumulated power of the heaters, they have to run at about 50 % of their
maximum capacity.
3.1.3 Insulation
The Australian Standard [AS2129, 2000] impose a maximumworking temperature of 923.15 K
for the elements used in the design of pressurised vessel.
Consider a multiple-layer cylinder with an inner material that is a ceramic ber insulator
with inside radius r
1
and outside radius r
2
. The outer material is a stainless steel tube with
inside radius r
2
and outside radius r
3
such as shown g. 3.3 page 19.
1
Due to the high ratio
L
/D > 10 of the pressurised vessel, the transversal expansion was neglected at this stage.
However it is explained in details section 3.1.7.
18
q
r
3
r
1
r
2
T
1
T
2
T
Figure 3.3:
One-dimensional heat ow
through cylindrical section
It may be assumed that the heat ows only in radial direc-
tion, such that the only spacial coordinate needed to specify the
system is r. While the inside temperature T
1
is maintained at
1000 K and the outside surface is exposed to the environment
at T
= 293.15 K, the temperature T

2
needs to be reduced to
923.15 K. The external area of the cylindrical system is,
A = 2rL (3.14)
Fouriers law can be written,
q
r
= kA
dT
dr
(3.15)
Substituting eq. (3.14) into eq. (3.15),
q
r
= 2krL
dT
dr
To simplify g. 3.3, the electrical analogy for this system can be written,
T
1
T
2
T
ln(r
2
/r
1
)
2k
f
L
ln(r
3
/r
2
)
2k
s
L
1
2r
Lh
q
Knowing that the ow must be the same through all sections,
q
L
=
2(T
1
T
2
)
ln(r
2
/r
1
)
k
f
=
2(T
2
T
)
ln(r
3
/r
2
)
k
s
+
1
r
3
h
(3.16)
where k
f
= 0.31 W/mK and k
s
= 17 W/mK are the respective thermal conductivities of
alumina and stainless steel at 1000 K [GMI, 2009], and h = 3.0 W/m
2
is the convective heat
transfer coefcient of air at ambient temperature [Bockh and Wetzel, 2012].
Referring to section 3.1.4 for the estimation of r
2
and r
3
, and applying a factor of safety of
s = 1.5, the thickness of ceramic ber required can be evaluated as,
t = (r
2
r
1
)s = 13.8 mm
The inside of the vessel being constantly under pressure regulation, the use of hard
ceramic bre was necessary because of its higher resistance, and thus lower probability of
becoming damaged from the ow. It was achieved using 3 alumina cylinder from Zircar type
SALI with the following dimensions: d
i
= 105.1 mm, d
o
= 131.76 mm, t = 13.3 mm.
3.1.4 Pressurised vessel
3.1.4.1 Stress calculation
Cylindrical pressure vessels carrying uids at high pressure develop both radial and tangen-
tial stresses, with values that depend upon the radius of the element under consideration. In
19
determining the radial stress,
r
, and the tangential stress,
t
, we make use of the assumption
that the longitudinal elongation is constant around the circumference of the cylinder.
In other words, a section of the cylinder remains plane after stressing. Referring to
g. 3.4a, we designate the inside radius of the cylinder by r
i
, the outside radius by r
o
, the
internal pressure by p
i
, and the external pressure by p
o
. The forces in the r direction are
obtained from g. 3.4b by multiplying the stresses by their respective area. Thus,
F
r
= (
r
+ d
r
) (r + dr) d dz
r
r d dz 2
dr dz cos
d
2
In the equilibrium state, since d is innitesimal, then cos(d/2) = 1. When the higher-
order terms d
r
, dr, d, and dz are neglected, the result is,
r
+ r
d
r
dr

= 0 (3.17)
r
o
dr
p
i
r
i
x
y
(a) A cylinder subjected to internal
pressure
r
+ dr
d
r
rd
dr
(b) Stress on an innitesimal element at
r,
Figure 3.4: Stress in cylinder under internal pressure
Considering strain in the axisymmetric element, there is no displacement and only
radial displacement exists. The tangential and radial strains are given by Hookes law,
r
=
du
r
dr
=
1
E
(
r
) (3.18)
=
u
r
r
=
1
E
(
r
) (3.19)
Solving for u
r
in eq. (3.19) and differentiating yields,
du
r
dr
=
1
E
_
r
d
dr

_
r
d
r
dr
+
r
__
(3.20)
Substituting eq. (3.18) into eq. (3.20) yields,
20
r
d
dr
r
d
r
dr
+ (1 + )(
r
) = 0 (3.21)
From eq. (3.17),
= r
d
r
dr
+
r
(3.22)
Differentiation with respects to r yields,
d
dr
= r
d
2
r
dr
2
+ 2
d
r
dr
(3.23)
Substituting eqs. (3.22) and (3.23) into eq. (3.21) yields,
r
d
2
r
dr
2
+ 3
d
r
dr
= 0 (3.24)
The form of the solution of this equation is
r
= Cr
n
and yields n = 0 and n = 2. Thus
the solution is,
r
= C
1
+
C
2
r
2
(3.25)
Substituting eq. (3.25) into eq. (3.22) yields,
= C
1
C
2
r
2
(3.26)
From g. 3.4a we have the boundary conditions,
r
=
_
p
i
at r = r
i
0 at r = r
o
(3.27)
Solving eq. (3.25) with eq. (3.27) results in,
C
1
=
p
i
r
2
i
r
2
o
r
2
i
C
2
=
(r
i
r
o
)
2
(p
i
)
r
2
o
r
2
i
(3.28)
Substituting these into eqs. (3.25) and (3.26) produces the nal equations,
r
=
r
2
i
p
i
r
2
o
r
2
i
_
1
r
2
o
r
2
_
=
r
2
i
p
i
r
2
o
r
2
i
_
1 +
r
2
o
r
2
_
(3.29)
The maximum stress is the tangential stress
while the minimum stress is the radial

stress both occurring at r = r
i
. Thus, using the Tresca maximum shear,
tr
=
r=r
i

r
r=r
i
= p
i
+ p
i
_
r
2
o
+ r
2
i
r
2
o
r
2
i
_
(3.30)
21
p
i
0
pi
r
i
r
o
S
t
r
e
s
s
[
M
P
a
]
r [mm]
pi
_
r
2
i
+r
2
o
r
2
o
r
2
i
_
y
r
Figure 3.5: Stress distribution in a cylinder under internal pressure
3.1.4.2 Material selection
In the critical case where the vessel would reach a temperature of 1000 K, the Australian
Standard [AS2010, 2010] impose the use of stainless steel TP316 with a maximum stress of
23.6 MPa. Thus, using an internal pressure of 5 MPa (50 bar), eq. (3.30) yields
23.6 5 + 5
_
r
2
o
+ (r
o
t)
2
r
2
o
(r
o
t)
2
_
(3.31)
t 0.31 r
o
(3.32)
From eq. (3.32), the pressurised vessel had to be manufactured from a stainless steel tube
ASTM 316 d
i
= 131.76 mm, d
o
= 168.28 mm, t = 18.26 mm.
A control system consisting of two thermal mass ow pressure controllers automatically
delivers air to the shell-side of the reactor to obtain a pressure similar to that inside the reactor,
thus avoiding devastating pressure gradients across the quartz tube.
The hazard level of the contents is B. It is expected that the pressure vessel will last for 20
years with testing completed once per day. The number of pressure cycles (no load load
unload) during this period is,
N = 1
cycle
day
365
days
year
20 years = 7 10
3
cycles (3.33)
3.1.5 Pipe ange
The Australian Standard [AS4331, 1995] impose a maximum working pressure of 64.2 bar for
anges working at a temperature of 1000 K if using class 2500 Steel ange. Thus, the anges
were made from an austenitic SS 316 DN 150.
The tube is welded on each end to the Welding neck pipe ange using a regular V-groove
weld bead 10 mm30
. This solution offers the greatest factor of safety and fatigue strength
because welding cannot cause distortion of the ange face.
22
3.1.6 Ring seal
Outside each pipe ange are located 3 graphete seal ring which can handle a pressure of
20 bar each at a temperature of 1073.15 K. These seals are located radially and detached from
the outside steel frame, thus sealing the reactor interior from the pressure shell compartment
without damaging the glass during the thermal expansion of the metal.
3.1.7 Radial thermal expansion
A commonly used expression for the thermal expansion is,
=
L
LT
thus, to check the radial clearance after heat up, the nal diameter of each part can be
determined from eq. (3.34),
d
f in
= d
ini
+ d
= d
ini
(1 + T) (3.34)
Using [GMI, 2009] for the value of , the nal diameter of each part due to an increase of
temperature from 293.15 K to 1000 K can be resumed following table 3.2,
Table 3.2: Dimensions of components at 1000 K
Quartz tube Heater Insulation Steel tube
Material Quartz Ceramic Alumina Steel
10
6
/K 0.52 4.11 8.00 15.00
d
i
ini
mm 25 45 104.14 131.76
d
i
f in
mm 25 45.131 104.73 133.16
d
o
ini
mm 40 102 131.76 168.28
d
o
f in
mm 40.01 102.29 132.50 170.06
23
CHAPTER 4
Mixing device
One of the most important elements of a chemical ow reactor is the mixing section. It must
provide rapid and thorough mixing of the fuel and oxidiser in order to minimise the reaction
that occurs prior to the reactants entering the constant area quartz tube.
Thus, the following goals were set for the design of the mixer:
1. achieve rapid and complete mixing
2. maintain a high degree of turbulence
3. minimize the potential catalytic interaction
Although the continuous mixing of two uid streams can be achieved using a number of
techniques, many procedures such as the use of agitated tanks and impellers was unsuitable
due to the small amount of space available. A high-length, high-turbulence mixer similar
to [Lee and Santavicca, 1990] was also deemed unsuitable due to the immediate reaction
occurring between heated air and fuel. The mixing time produced by the use of an in-line side-
entry jet mixer such as the one used by [Hunter et al., 1994] and [Schmidt and Bowman, 2001]
was reported to be in the range of
mix
= 10 ms. Recognising this issue, [Koert, 1990] and
[Ramotowski, 1992] rst started to develop internal injection in an annular section, thus
reducing the value of d
H
. This design was later reused by [Mueller, 2000] and [Li, 2004] to
which they adapted a bafe plate to create counter-mixing. However, reducing the hydraulic
diameter also reduces the turbulence intensity, hence relying essentially on mass diffusion
and no longer on turbulent mixing. To conrm this assumption, CFD simulations have
shown that the average mixing time for an in-line internal-entry jet mixer was in the range of
mix
= 19 ms.
Thus, the new design of an orice plate injecting in a conical diffuser was used. From all
the solutions that were conceived, drawn and discussed, the design shown in g. 4.1 was
proven to offer the best combination of parameters to satisfy the goals above. Further details
of the parts and assembly can be found in gs. B.1 and B.2.
4.1 Principle
The orice plate represented g. 4.1 consists of a 16.34 mm disc drilled with 21 1.75 mm
holes, evenly distributed on the disc surface, through which ows air along the longitudinal
axis (cf. section 4.5 for the disc diameter estimation). The disc includes 16 1 mm inlet
25
4. MIXING DEVICE
holes, extending radially from the centre of the disk to the outer surface, allowing nitrogen to
exit via 12 holes, laser drilled to a 80 m diameter, parallel to each air holes.
A
A
SECTIONA-A
Air orifice
N
2
orifice
N
2
inlet
c
Figure 4.1: Orice plate outline
(N
2
nozzles diameter increased 10)
The efciency of the injector resides in the large amount of small nozzle, reducing the
mixing length of the whole system.
4.2 Calculations
4.2.1 Chocked ow
In order to obtain the maximum mixing efciency, the distribution of nitrogen along the
radial axis of the tube must remain of equal quantity. In other words, each nozzle must
distribute the same mass ow rate of nitrogen thus imposing the use of converging chocked
nozzles.
4.2.1.1 Critical static pressure
The pressure and temperature attained when brought to rest isentropically can be expressed
by eqs. (4.1) and (4.2) [Greitzer et al., 2004],
T
0
= T +
v
2
2c
p
(4.1)
p
0
p
=
_
T
0
T
_

1
(4.2)
Noting that cp =
R
/1, c
2
= RT, and Ma =
v
/c, we can simplify eq. (4.1) to,
T
0
T
= 1 +
v
2
2c
p
T
(4.3)
26
4.2 Calculations
with,
v
2
2c
p
T
=
v
2
2
R
1
T
=
_
1
2
_
v
2
c
2
=
_
1
2
_
Ma
2
(4.4)
Substitution yields,
T
0
T
= 1 +
_
1
2
_
Ma
2
(4.5)
Substituting eq. (4.2) with eq. (4.5) yields to the ratio of stagnation to static pressure,
p
0
p
=
_
1 +
_
1
2
_
Ma
2
_

1
(4.6)
Thus, the critical static pressure to obtain Ma = 1 at the throat,
p
p
0
=
_
2
+ 1
_

1
(4.7)
Given the back pressure p
= 50 bar in the quartz tube and the specic heat ratio of

nitrogen = 1.4, the stagnation pressure p
0
will have to be greater than 95 bar. However, for
calculation and reading simplication, the regulator is set to 100 bar.
4.2.1.2 Maximum mass ow rate
When the back pressure is reduced to p = p
, the mass ow rate reaches a maximum value

and the ow is said to be chocked. Further reduction of the back pressure does not result in
additional changes in the pressure distribution. Under steady-ow conditions, the mass ow
rate through the nozzle is constant and expressed as,
m = A
t
v =
_
p
RT
_
A
t
_
Ma
_
RT
_
= pA
t
Ma
_

RT
(4.8)
Using eq. (4.6), m can be expressed as function of the stagnation pressure,
m =
A
t
Map
0
_

RT
0
_
1 + ( 1)
Ma
2
2
_
+1
2(1)
(4.9)
Since the only location in the nozzle where Ma = 1 is the location of minimum ow area, the
mass ow rate is a maximum through the nozzle at the throat. Denoting this area by A
, we
obtain the equation from eq. (4.9) by substituting Ma = 1,
m
max
= A
t
p
0
_

RT
0
_
2
+ 1
_
+1
2(1)
(4.10)
4.2.2 Hole distribution
4.2.2.1 Conguration
When mixing a small amount of gas over a larger one using coaxial jet
1
, the literature
stipulates that v
N
2
/v
Air
> 0 [Choi et al., 1986, Kleinstein, 1964, Baek et al., 2003]. Knowing
1
Can also be applied to JICF, side entry and tubular mixer.
27
4. MIXING DEVICE
that m
N
2
< m
Air
, a reasonable assumption is to have each nitrogen nozzle surrounded by
the same number of air orices. This disposition, imposing the most outer row of holes to
be used for air, would allow a higher ratio
N
Air/N
N
2
, but most importantly would avoid extra
concentration of nitrogen near the tube wall. From all the available conguration, the round
cane [IPA, 1978] was the most suitable in regard to the manufacturing cost and designing
aspect (cf. g. 4.2 page 28).
(a) N
inj
Air
= 12
N
inj
N
2
= 5
(b) N
inj
Air
= 21
N
inj
N
2
= 12
(c) N
inj
Air
= 32
N
inj
N
2
= 21
Figure 4.2: Distribution of holes on the perforated plate
(N
2
4.2.2.2 Nitrogen nozzles diameter
Due to the high diameter of the disc and the high strength Stainless Steel used (cf. section 4.3),
one of the main limitations was the nitrogen inlet through holes diameter. The rst Cobalt
HSSE drill bits available of 1 mm, using conguration represented g. 4.2c would lead both
air orice and nitrogen inlet to join. Thus, the conguration represented g. 4.2b was the
most suitable considering its higher number of orice compared to g. 4.2a. Using eq. (4.10)
with 12 nitrogen nozzles, their diameter can be estimated using eq. (4.11),
d
inj
N
2
=
_
_
_
4 m
N
2
N
inj
N
2
p
0
_
k
RT
0
_
2
k+1
_ k+1
2(k1)
_
_
_
1
2
(4.11)
80 m (4.12)
4.2.2.3 Pitch of the holes
The ideal hole distribution for a perforated plate can be found in [IPA, 1978] linking the Open
Area (OA) ratio to the pitch c (cf. g. 4.1) and the diameter d of the holes,
OA =
d
2
inj
0.7854
c
2
=
d
2
inj
N
inj
d
2
disk
(4.13)
Solving for c results in,
c = 0.8862
d
disk
_
N
inj
(4.14)
28
4.3 Material selection
Thus using the number of air holes N
inj
Air
= 21 and 16.34 mm as the diameter of the disk,
c = 3.16 mm.
4.2.2.4 Nitrogen inlet depth
Laser drilled, narrow holes with length to diameter ratios of larger than twenty cannot
be machined in Stainless Steel [Day, 2013]. Giving the diameter of the nitrogen nozzles of
80 m, therefore t < 1.6 mm. Since the diameter of the nozzles dictates the mass ow rate of
nitrogen, a precision of 1 m is required thus the maximum length to diameter ratio was set
to 15, giving the value of t = 1.25 mm (cf. g. 4.7 page 32).
4.2.3 Air hole diameters
The ability to sample at 50 bar resides essentially in the selected air compressor (cf. sec-
tion 2.1.2). Knowing that 60 bar is the extreme maximum deliverable pressure, less than
10 bar must be lost through the entire reactor
2
. While the regulators and ttings can be
signicantly increased in diameter, thus reducing P, the xed dimensions of the perforated
plate could not lead to a loss greater than 1 bar.
For a given orice plate conguration, thickness and mass ow rate of air, a decrease
in the hole diameter (and OA) causes the pressure drop to increase [McAllister et al., 1958].
As no empirical equation could be found relating the pressure loss to the OA ratio, the
experimental data from [IPA, 1978] were chosen and adapted to the thermodynamic state of
the reactor. The calculations are explained in details in appendix A.6, and therefore only the
results are given here.
Table 4.1 summarise the resulting pressure loss through the reactor vessel determined
using eq. (A.25) combined with eq. (A.31). Due to the close distance between the air holes
and the nitrogen inlet, the only possible hole diameter was 1.75 mm.
Table 4.1: Pressure loss for different drill bits
Drill bits OA p
plate
p
tube
p
tot
[mm] [%] [bar] [bar] [bar]
1 7.86 11.57 0.0266 11.60
1.25 12.28 3.16 0.0266 3.18
1.5 17.69 1.09 0.0266 1.11
1.75 24.08 0.44 0.0266 0.46
2 31.46 0.20 0.0266 0.22
4.3 Material selection
Since the orice plate is subjected to an extremely high pressure gradient, the material must
be able to handle high temperature strain. Moreover, the starting point of the combustion
occurring within few millimetre after the injection point, the oxidant atmosphere had to be
taken into account. The high precision required for the orice plate and the fact that the
reactor runs at different temperature, controlled plastication was not possible [Powell, 2013],
thus imposing the material to work in the elastic domain. From all available materials, the
2
Including tubes, ttings, regulator, valves. . .
29
4. MIXING DEVICE
253 MA
R
[Otokumpu, 2011] was judged the most appropriate for the following reasons
[Canivenc, 2013] (see tables 4.2 and 4.4 for more details):
1. high temperature creep strength
2. corrosion and oxidation resistant
3. high stretching capabilities
Table 4.2: Chemical composition of Stainless Steel 253 MA in % [Otokumpu, 2011]
C Cr Ni Si Mn N Ce
0.09 21 11 1.7 0.4 0.17 0.06
4.4 Stress calculations
The number of cavities inside the plate reduced the gauge section by 90% (from 209.7 mm
2
to 14.5 mm
2
). Thus, due to the complexity of the part, resistance calculation was made using
the FEA code Abaqus 6.12 [Dassault, 2012].
4.4.1 Data input
4.4.1.1 Simulation mode
The complete test was modelled Implicitely using Abaqus/Standard. Since analysis and
testing are done at steady state, the model was set to run at steady state. The geometry being
bi-planar symmetric, only a
1
/4 of the plate was modelled and two symmetry were used (see
g. 4.3).
(a) Front view
Loads
(b) Back view
Boundaries
Figure 4.3: FEA domain, load and boundary overview
In order to account for the expansion at elevated temperature, the model was developed
in Temperature-Displacement mode using the Temperature Boundary DOF #11. The STEPs are
described following table 4.3. However, because the application of a prescribed BC returns
the nodes to their original locations at the next STEP, the option FIXED was used to freeze the
Temperature and Displacement DOF in the STEP 2 (see algorithm A.6 for more details).
30
4.4 Stress calculations
Table 4.3: Load and boundary of FEA simulation
Initial Step 1 - Temp Step 2 - Stress Colour
Boundary
Temperature 293.15 K 1000 K 1000 K All
Symx - u
x
= 0 u
x
= 0 Green
Symz - u
z
= 0 u
z
= 0 Red
Encastre - - u
x
= u
y
= u
z
= 0 Orange
Load
P
N
2
- - 10 MPa Turquoise
P
Air
- - 5 MPa Yellow
4.4.1.2 Elements
Since quadratic curved elements are not recommended for coupled temperature-displacement
simulation [Hibbitt et al., 2012], the domain was meshed using 2
nd
order C3D4T
3
elements.
From a total volume of 183 mm
3
, 730 000 elements were used with an average of 30 within
the thickness.
4.4.2 Material
The input material properties were extracted from [Otokumpu, 2011] and dened following
table 4.4.
Table 4.4: Physical properties of 253 MA Stainless Steel
T E c
p
Rp
0.2
[K] [kg/m
3
] [GPa] [-] [10
6
/K] [W/mK] [J/kgK] [MPa]
293.15 7.8 200 0.31 - 15 500 280
873.15 - 155 0.31 18.5 22.5 600 140
1073.15 - 135 0.31 19 25.5 630 120
1273.15 - 120 0.31 19.5 29 660 -
4.4.3 Results and discussion
The simulation was solved on an Intel c Core
TM
i7-3630QM 8 CPU with a computational time
of 48 min.
4.4.3.1 Thermal expansion
After the increase of temperature, the external radius of the orice increased from 8.17 mm
to 8.278 mm (cf. g. 4.4a). Rearranging eq. (3.34) page 23 and comparing the value from
table 4.4 can conrm the convergence of the applied thermal load:
=
r
r
ini
T
=
r
f in
r
ini
r
ini
T
= 19 10
6
(4.15)
3
4 nodes tetrahedron three-dimensional continuum stress element with 3 displacement and 1 temperature
DOF.
31
4. MIXING DEVICE
4.4.3.2 Stress
The stress is not due to the increase of temperature but to the applied pressure. As expected,
the maximal stress is located at the junction of the nitrogen inlets and air injectors, where the
thickness is minimal. At this region, the maximal stress reaches up to 73.75 MPa, which is far
below the elastic limit of the material at 1000 K (cf. table 4.4). However, it is located on the
inner surface of the inlet nitrogen cavity (see g. 4.4c).
(a) Disp. magnitude
Front view
(b) Von Mises stress
Front view (Deformation scale
factor = 500)
(c) Von Mises stress
Side view (Deformation scale
factor = 500)
Figure 4.4: Von mises stress, deformation and displacement of the perforated plate under
thermal and pressure load
This conrms that only a reduction of the inlet nitrogen or air orice diameter would
reduce the applied stress. The critical point of the plate being the small diameter nozzles,
their area are only affected by the temperature increase. The deection at the centre of the
plate reaches a maximum value of 2 m, which is judged sufciently low to not inuence the
trajectory of either nitrogen or air jet.
4.4.3.3 Orice plate lifetime
Figure 4.5 represents the mean values of the applied stress to produce the rupture of the
material after a certain period of time. Several simulations were carried out to determine
the Von Mises stress sustained by the orice plate at the temperatures given in g. 4.5.
Assuming the reactor will run an average of 8 h per day, g. 4.6 page 33 represents the
approximate lifetime according to thermal conditions. That being said, we can safely ensure
that if the reactor was set to run constantly under 1000 K, the plate will have to be replaced
at a maximum frequency of twice a year.
4.4.4 Thickness of the plate
t
p
N
2
r
i
p
Air
Figure 4.7: Side
view
Several simulations with variation of the upstream thickness were per-
formed conrming that its inuence on the average stress was minor.
However, [Gan and Riffat, 1997] studied the inuence of the thickness
of perforated plates on the pressure drop and established that,
P 0
t
d
inj
1.5 (4.16)
As a result, and using t
tot
= 2t + 2r
i
= 3.5 mm,
t
/d
inj
= 2.3.
32
4.5 Diffuser
10
100
1000
10 100 1000 10000 100000
[
M
P
a
]
time [h]
866 K
+
+
922 K
977 K
1033 K
Figure 4.5: Average Stress to Rupture of Stainless Steel 253 MA

100
1000
10000
100000
880 900 920 940 960 980 1000
t
r
[
d
a
y
]
T [K]
Larsen-Miller creep
f(x)
Figure 4.6: Lifetime of the perforated plate at constant load and various temperature
4.5 Diffuser
4.5.1 Principle
One of the most important causes of low efciency in duct systems is the large loss which
accompanies a transformation from kinetic energy to pressure. In most case, an opposing
pressure gradient on the boundary layer at a wall increases the thickness of the layer and,
when the pressure gradient is large, produces a separation of the ow from the wall. These
phenomena occur in diverging ducts or diffusers where an opposing pressure gradient
is required to reduce the velocity. A large head loss results from the separation and this
constitutes the main design problem. Research shows however that high efciency can be
obtained.
33
4. MIXING DEVICE
4.5.2 Calculations
Based on [McDonald and Fox, 1966], the angle of the conical diffuser needs to be a 4
half
angle (see g. 4.8) with a ratio
A
2/A
1
= 2.34 in order to reduce its length while maintaining its
efciency
4
to the maximum (see g. 4.9 page 34).
/2
A
2
A
1
l
r
2
r
1
Figure 4.8: Conical diffuser schematic
0.8
0.82
0.84
0.86
0.88
0.9
0.92
0.94
0.96
0 2 4 6 8 10 12 14 16 18
]
Peters
Gibson
Eiffel
Figure 4.9: Mixing efciency versus diffuser angle with Peters
A
2/A
1
= 2.34, Gibson
A
2/A
1
= 4.00 and Eiffel
A
2/A
1
= 2.50 [Patterson, 1938]
The diffuser was machined from a bloc of Silica Foam Cotronic 310-M c to a diameter
7.5 mm bigger than the internal diameter of the quartz tube. The ideal length of the diffuser
was calculated following eq. (4.17),
L =
r
2
tan
_
1
1
AR
_
(4.17)
resulting in l = 61.92 mm with r
1
= 8.17 mm and r
2
= 12.5 mm
4
Depends on various factor which the most important is the rate of expansion of the ow, since this factor
determines the magnitude of the opposite pressure gradient.
34
CHAPTER 5
Mixing efciency
To verify the efciency of the mixing within the orice plate, the mixer was optimised using
a CFD simulation on Comsol Multiphysics. The purpose of the mixer being explained in
chapter 4, three objectives were set in this analysis:
1. ascertaining the velocity prole throughout the mixing device.
2. determine the concentration prole for both air mass ow rate.
3. use the code to improve the efciency of the device.
5.1 Flow problem formulation
There are many mixing models and [Patterson, 1981] suggests two types:
Lagrangian: study the evolution of uid particles inside the mixer, the geometry of which is
not taken into account (the reactor is treated as a black box). The inner uids are discretised
into aggregates or drops. The mixer is cut out in different areas, ones considered as perfectly
mixed, the others considered as segregated. The different areas can exchange matter ones
with each others. These exchanges are simulated by different laws of transfer.
Eulerian: is concerned with the variations of mixing quantities (e.g. velocities, concentra-
tions, . . . ) at xed points in the mixer. This one is cut out into real volumes upon which
the local quantities are calculated by mass and momentum balances taking into account the
convection and the diffusion . When the volumes are innitely small, these balances lead to
the classical mass and momentum conservation equations, which have to be solved by nite
differences or nite elements techniques.
The aim of the simulation being the understanding of the ow phenomenon occurring in
the mixer, the eulerian approach was chosen and divided in two stages:
1. The Navier-Stokes k equations are rst solved on a ne triangular mesh.
2. The velocity, pressure and kinetic energy elds are then mapped onto a coarser mesh to
evaluate the diffusive mass-transport term.
5.1.1 Geometry and ow model
The model was created on a 3D domain consisting of one quarter air orice and one quarter
nitrogen nozzle to save computational time. Figure 5.1 is a description of the system being
35
5. MIXING EFFICIENCY
modelled.
(a) Orice plate (b) Biplanar symmetry (c) Quadriplanar symmetry
Figure 5.1: Simplication of the orice plate for the CFD model
(N
2
The domain, detailed in g. C.1, is divided in 3 different sections and was entirely
generated using parametric geometries:
1
/4 Air injector - 1.75 mml = 3.5 mm
1
/4 N
2
injector - 0.08 mml = 1.75 mm
Mixing region - a = 1.58 mml = 15 a = 23.7 mm.
Since analysis and testing are done at steady state, the model was set to run at steady state.
5.1.2 Governing equations
5.1.2.1 Turbulent ow
Following section 4.2.1, the compressible turbulent Reynolds Average Navier-Stokes equa-
tions, the turbulent kinetic energy k and the specic dissipation associated with the mass
diffusion are the primary equations for this model. Here the k model is selected over
the k model. The reason for this is that the plate will show separation and pressure
loss around the recirculation zone after the orice, and the k model has a tendency to
perform poorly for ows involving strong pressure gradients, separation and strong stream-
line curvature [Menter, 1993]. The equations for the momentum transport are the stationary
Navier-Stokes equations in 3D,
(u )u =
_
P1 + ( +
T
)
_
u + (u)
T
_
2
3
( +
T
) ( u) 1
2
3
k1
_
+ F (5.1)
(u) = 0 (5.2)
(u ) k = [( +
T
k
) k] + P
k
k (5.3)
(u ) = [( +
T
) ] +
k
p
k
2
(5.4)
T
=
k
(5.5)
P
k
=
T
_
u :
_
u + (u)
T
_
2
3
( u)
2
_
2
3
k u (5.6)
36
5.1 Flow problem formulation
The inow boundary conditions used for the nitrogen and air jet are described from
eqs. (5.7) to (5.9) while the wall functions are given from eqs. (5.10) to (5.14),
u = u
0
n (5.7)
k =
3
2
(u
0
I
T
)
2
(5.8)
=
k
1
/2
(
0
)
1
/4
L
T
(5.9)
u n = 0 (5.10)
_
( +
T
)
_
u + (u)
T
_
2
3
( +
T
) ( u) 1
2
3
k1
_
n =
u
+
w
u
tang
(5.11)
u
tang
= u (u n) n (5.12)
k n = 0 (5.13)
=
k
+
w
(5.14)
The following equation is the neutral boundary condition for the outow,
p = p
0
(5.15)
_
( +
T
)
_
u + (u)
T
_
2
3
k1
_
n = 0 (5.16)
k n = 0 (5.17)
n = 0 (5.18)
and the initial conditions are,
u(t
0
) = u
0
(5.19)
v(t
0
) = v
0
(5.20)
p(t
0
) = p
0
(5.21)
5.1.2.2 Mass balance
In the case of large temperature gradient, the thermal mass diffusion has a larger effect on
the ow elds compared to the pressure mass diffusion. Thus, the uids properties are
not affected by the change in concentration of the dissolved species and isotropic diffusion
coefcient can be used [Kamali et al., 2005]. This assumption simplies the mass transport
equation and results in,
c
t
+ (Dc + cu) = 0 (5.22)
where the boundary conditions of the system for the convection diffusion are explained from
eqs. (5.23) and (5.24),
c = c
0
(5.23)
n (Dc) = 0 (5.24)
37
5.2 Boundary conditions
5.2.1 Initial conditions
For stability and convergence purposes [Menter, 1994], both nitrogen and air inlet are input
using velocity inlets. While the nitrogen inlet is set as constant velocity v
N
2
= 478.1 m/s,
the air inlet is computed using average velocity eld following eq. (5.25),
v
inj
Air
=
4 (k m)
d
2
inj
N
inj
(5.25)
The value of the parameter k being explained in section 5.3.2, in the case of k = 0.2 results
in an average velocity of v
inj
Air
13 m/s while in the case of k = 1, v
inj
Air
68 m/s.
Using eq. (5.26) from [Gerhart et al., 1992] to determine the turbulence intensity and the
turbulence length scale, the boundary conditions can be resumed as follow,
L
T
= 0.07d
H
I
T
= 0.16Re
1
/8
d
H
(5.26)
Table 5.1: L
T
and I
T
values used for nitrogen and air inlet
Inlet
Velocity c L
T
I
T
[m/s] [mol/m
3
] [m] [-]
Air 13-68 0 122.5 10
6
50 10
3
-41 10
3
N
2
478.1 1 5.6 10
6
41.5 10
3
5.2.2 Diffusion coefcient
To estimate the diffusion coefcient of nitrogen into air, the kinetic theory of gases and the
Chapman-Enskog theory was used [Reid et al., 1987] relating the diffusion coefcient to the
pressure and temperature with eq. (5.27):
D(T, p) = D(0, 1)
_
p
0
p
__
T
T
0
_
(5.27)
Sampling inside the reactor is to occur at pressures ranging from 1 to 50 bar. The system
was therefore modelled at the state where the mixing time is maximal equivalent to the
minimal diffusion rate. Following eq. (5.27) with T
0
and p
0
respectively the ambient tempera-
ture and atmospheric pressure, and using a coefcient = 1.81 and D(0, 1) = 0.1788 cm
2
/s
from [Massman, 1998, Marrero and Mason, 1972], the diffusivity coefcient at T = 1000 K
and p = 50 bar was found to be,
D(1000, 50) = 0.0375 cm
2
/s
38
5.3 CFD modelling strategy
5.2.3 Schmidt number
[Reynolds, 1975] and [Kamotani and Greber, 1974] have studied the effect of the Schmidt
number and found out that its variation had a signicant effect on the prediction of species
spreading rate, especially for the case where the momentum ux ratio are very small (J <
100).
J =
_
A
N
2
N
2
v
2
N
2
dA
Air
v
2
Air
(5.28)
Thus, in the present work where 13 < J < 65, the turbulent Schmidt number had to be
chosen carefully. [He et al., 1999] and [Tominaga, 2007] both concluded that for a jet injecting
in a main ow, the predicted concentration distribution was closer in the case of Sc
t
= 0.2.
However, the temperature eld was more precise if using the regular value of Sc
t
= 0.7.
Because the main objective of this simulation is the concentration prole throughout the
mixer, the turbulent Schmidt number was set to a constant value of 0.2.
5.2.4 Symmetry
Because of the quadri-planar symmetry aspect of the reactor, four symmetries were applied
to the outer wall of the domain to keep the velocity and concentration prole continuous (cf.
g. C.1).
5.3 CFD modelling strategy
5.3.1 Mesh
The high Reynolds numbers, particularly in the injectors section implies that the Navier-
Stokes equations require a dense mesh. For this reason, they are solved on a ne mesh which
is ner in the downstream area of the nitrogen and air inlet and coarser near the outlet. The
computational mesh is unstructured and consists of approximately 0.4 million tetrahedral
elements. The geometry is meshed such that the grid size was smallest at the nozzle tip and
the grid size gradually increased in the jet downstream direction (cf. gs. C.2 and C.3). This
was achieved by rst meshing the orices and then imposing a maximum element growth
rate for the mixing section. For further details, a brief comparison of the precision regarding
the mesh grid density can be found in [Kandakure et al., 2008] and [Kandakure et al., 2009].
5.3.2 Solver
The turbulent ow equations were solved using a Segregated method while the mass trans-
port was solved using a Fully Coupled method (both using GMRES solver). Since the model
is highly non-linear, a parametric solver was used consisting of ramping up the velocity of
air via the source term k detailed in table 5.2. Not only this solution allowed the evaluation of
both case m
Air
= 12 to 60 g/s, but it also offers a higher convergence probability [Carin, 2013].
The simulations is carried out and the solution is iterated until the convergence is achieved,
such that the residue for each equation fell below 10
3
.
39
Table 5.2: CFD simulation boundary conditions
Name Expression Unit Description
m
Air
k 60 g/s Mass ow rate of Air
v
Air
m
Air
/(
Air
0.05) m/s Velocity of Air
v
N
2
478.1 m/s Velocity of N
2
Air
17.4 kg/m
3
Density of Air
N
2
61.3 kg/m
3
Density of N
2
T
Air
1000 K Temperature of Air
T
N
2
550 K Temperature of N
2
p
0
50 bar Back pressure
c
N
2Air
0 mol/m
3
N
2
concentration at Air inlet
c
N
2N
2
1 mol/m
3
N
2
concentration at N
2
inlet
k range(0.1,0.1,1) - Source term
Remark 1 The value 0.05 found in the equation of the air velocity correspond to the area which the
air ows through: d
2
inj
Air
N
inj
Air
/4.
5.4 Validation and verication
Literature containing experimental data on the mixing of a nitrogen jet in an air cross ow
could not be found. Thus, instead of proceeding to the original order (i) CFD Simulation
followed by (ii) Validation and Verication, the V&V step was done rst, to then proceed to
the change of geometry and adapt it to the PFR mixer. By modelling the experiment from
[Smith and Mungal, 1998] and using the above equations and boundary conditions, but on a
different domain, the same ow problem can be qualitatively compared to the experiment,
and we can easily estimate its efciency. The accuracy however, would still remain dependant
on the mesh quality of each domain.
5.4.1 Description
In this paper, a jet of air containing acetone vapour was introduced into a cross ow of air.
The uorescence of the acetone was measured with a laser to create visualisations. The
experiments from Smith used gas ows of equal densities and similar ow rates as the model
created in the project, which makes for an excellent comparison between the two.
Smith uses the jet-to-crossow velocity ratio R to compare ows of equal densities at
atmospheric pressure and ambient temperature.
5.4.2 Model
Figure 5.2 page 41 is a depiction of the system being modelled while table 5.3 regroups the
parameters of the simulations given in [Smith and Mungal, 1998].
40
5.4 Validation and verication
5
4

c
m
94 cm
20 cm
Air
cross ow
Air jet
Outlet
A
B
x
y
z
Figure 5.2: Setup of Smith et al. experiment of JICF
Table 5.3: CFD simulation parameters
R Re
j
Rd U
c f
d
[-] [-] [mm] [m/s] [mm]
10 16 600 50 5.0 5
15 16 600 50 5.0 3.3
20 16 600 50 5.0 2.5
5.4.3 Jet entry length
A reasonable entry length for different Re is the one given by [Gerhart et al., 1992],
l
e
d
H
4.4(Re)
1
/6
(5.29)
For the operating conditions given in table 5.3 and using the highest value of d
H
as 5 mm,
a nominal value of l
jet
e
is,
l
jet
e
= 111 mm (5.30)
but to ensure that the ow really becomes fully developed, the air jet was modelled 150 mm
long.
5.4.4 Comparisons of the results
Figures C.4b, C.4d and C.4f are from[Smith and Mungal, 1998] while gs. C.4a, C.4c and C.4e
are the Comsol simulations. They both represent the side view of the averaged concentration
on a 5Rd 4Rd screen on surface A (see g. 5.2). The Comsol jet proles look very similar to
the concentration surface plot taken from Smith. However, the simulations show less mixing
than the gures of Smith, especially in the downstream area of the jet. The reason for that is
that Smith uses a camera and records the side-view ensemble-averaged concentration on the
plan A along thez direction. Since a circular jet develops a kidney shaped cross section
after it is deected by the cross ow [Rajaratnam, 1976], Smiths camera adds up the overall
concentration and the lower downstream concentration is in fact the at representation of the
counter rotating vortex. However, Comsol plot shows only the concentration on the surface
A. The vortex are presented gs. C.5a, C.5b, C.6a and C.6b taken on the B surface, at a
distance 4Rd on a 4Rd 3Rd screen. Also, Smith et al.s experiments were air to air ows
which do not diffuse well and as no data could be found regarding D
AirAir
, the coefcient of
acetone
1
into air (D = 0.11 10
4
m
2
/s) was used. The similarities between the experimental
1
Smith used acetone as primary tracer to track the velocity and concentration prole along the cross ow.
41
and the numerical results were found to qualitatively agree with the accuracy required for
the mixer.
5.5 Results and discussion
The simulation was solved on an Intel c Core
TM
i7-3630QM 8 CPU with a computational time
of 33 h 41 min. Figures C.7 to C.10 are the results of the Comsol simulation.
5.5.1 Velocity
Figures C.7 and C.9 are the respective surface plot of the velocity at 12 g/s and 60 g/s. The
range of the colours has been adapted to the average velocity of the air jet in order to visualise
both jet. The presence of jets emerging from the holes can be clearly seen. It can also be
observed that both jets travels in the longitudinal direction toward the outlet. As it travels to
the wall, the jet velocity decreases and their width increases (due to the expansion of the jets).
The region where the velocity is minimal is located on the downstream surface of the plate
whereas its maximal value is reached at the outlet of the N
2
injector.
5.5.1.1 Recirculation zone
In the case of large-velocity-ratio coaxial jets, two main ow regimes in the near eld can
be identied [Rehab et al., 1997]. When mixing uid of different density, both regimes are
depending upon the momentum ux ratio (cf. eq. (5.28) page 39). One when 1 < J < J
c
and
the other when J
c
< J < where reverse ow is observed [Villermaux et al., 1994]. This
phenomenon appears when the value of J
c
lies between 5 and 8 depending on the velocity
proles at the nozzles. In the present work where 13 < J < 65, one regime is present and can
be observed at both mass ow rate.
Figures 5.3 and 5.4 page 43 are the plot of the normalised velocity decay along the jets
centreline. In both case, it can be seen an extended zone in which the ow direction is
reversed. In the case of m
Air
= 12 g/s, the air centreline velocity decreases until a distance
of 8.5 mm. From that point and for a zone that extend for 7 mm, the air ows backward
until 15.7 mm. However, for the 60 g/s case, this region is located at approximately the
same distance, from 7 mm until 12.7 mm, but apply to the nitrogen jet. Conrming what
Villermaux observed, those 2 recirculation zones are dened within the near eld of the jets
and are represented gs. C.11 and C.12.
5.5.1.2 Turbulence kinetic energy
[Ko and Chan, 1979] and [Villermaux et al., 1994] both concluded that the recirculation zones
produced by large-velocity-ratio coaxial jets were responsible of instability. On the same basis,
[Monkewitz and Huerre, 1982] analysed the instability produced by coaxial jet at different
velocity ratio and found out that instability increases when velocity gradient increases which
implies a higher turbulent kinetic energy (TKE). This is demonstrated by gs. 5.5 and 5.6
page 44 representing the normalised TKE along the mixing section.
Both simulations present a pick of TKE at the starting point of their respective recirculation
zone. The rate of increase of TKE is highly enhanced in the 12 g/s case compared to the
60 g/s.
42
5.5 Results and discussion
0.4
0.2
0
0.2
0.4
0.6
0.8
1
1.2
0 5 10 15 20 25
v
/
v
0
[
-
]
Position along mixing section
x
/x
tot
[-]
N
2
C
L
Air C
L
Figure 5.3: Axial mean velocity decay along the jets axis at 12 g/s
0.2
0
0.2
0.4
0.6
0.8
1
1.2
0 5 10 15 20 25
v
/
v
0
[
-
]
Position along mixing section [mm]
N
2
C
L
Air C
L
0.1
0
0.1
6 8 10 12 14
Figure 5.4: Axial mean velocity decay along the jets axis at 60 g/s
5.5.2 Concentration
Figures C.8 and C.10 present the respective surface plot of the concentration at 12 g/s and
60 g/s. In order to study the mixing process, the concentrations have been normalised as,
c =
c c
fully mixed
c
initial
c
fully mixed
(5.31)
In the case of 12 g/s, the fully mixed concentration is 0.0456 mol/m
3
. Due to the higher
mass ow rate of air in the case of 60 g/s, the fully mixed concentration drop down to
0.01352 mol/m
3
. As per the above denition, the normalised concentration is 1 before
mixing occurs and it becomes 0 under fully mixed condition. It can be seen that, as the
gas comes out of the holes, its concentration is high (as no mixing has occurred just at the
tip of the holes) and the normalised concentration is equal to 1. This is indicated by the
43
0
0.01
0.02
0.03
0.04
0.05
0.06
0 5 10 15 20 25
T
K
E
/
v
20
[
-
]
N
2
C
L
Air C
L
Figure 5.5: Axial normalised Turbulent Kinetic Energy along the jet axis at 12 g/s
0
0.002
0.004
0.006
0.008
0.01
0.012
0.014
0.016
0.018
0 5 10 15 20 25
T
K
E
/
v
20
[
-
]
N
2
C
L
Air C
L
Figure 5.6: Axial normalised Turbulent Kinetic Energy along the jet axis at 60 g/s
red colour. As the jet mixes with the air-ow, the concentration reduces and the nal, fully
mixed concentration is equal to zero, as indicated with blue colour. In the case of 12 g/s,
the velocity ratio is too high and the nitrogen jet penetrate the volume of air. This can be
seen by the amount of blue color near the downstream surface of the plate. However, in the
second case, we can observe a higher concentration of nitrogen around the nozzles. This can
be explained by the fact that at 12 g/s, only the air jet is affected by the recirculation zone. At
60 g/s however, the nitrogen becomes trap and ows in the reverse direction thus reaches
the perforated plate.
5.5.3 Evolution of concentration
Figures 5.7 and 5.8 page 45 present the normalised concentration of nitrogen along the mixing
section. They have been extracted along 1 direction/2 origins corresponding to (cf. g. C.1):
44
5.6 Summary
(i) the axis of the nitrogen nozzle and (ii) the axis of the air orice. Along the nitrogen nozzle
direction, as the ow travels through the mixing section, the concentration decreases as it
mixes with air until it reaches c = c
fully mixed
. Along the air orice, the nitrogen is not present,
thus having an initial concentration c
initial
of 0 and a normalised concentration of 1, until
an average distance of 6 mm. At this distance, the nitrogen appears and the concentration
reaches rapidly the fully mixed concentration.
0
0.2
0.4
0.6
0.8
1
0 5 10 15 20 25
c
[
-
]
N
2
C
L
Air C
L
Figure 5.7: Evolution of normalised concentration along the longitudinal direction of the
mixing section at 12 g/s
0
0.2
0.4
0.6
0.8
1
0 5 10 15 20 25
c
[
-
]
N
2
C
L
Air C
L
Figure 5.8: Evolution of Nitrogen concentration along the longitudinal direction of the
mixing section at 60 g/s
5.6 Summary
Table 5.4 page 46 regroups the average mixing length and mixing time extracted from the
Comsol Simulations. The mixing length has been determine by plotting the maximumand the
45
minimum value of the concentration on the cross section along the x axis. Once c
max
= c
min
,
the mixing time was calculated by taking the average velocity along the 3D cut line from the
origin of the domain, to the intersection point.
Table 5.4: Average mixing time and mixing length
Case l
mix

mix
[g/s] [mm] [ms]
12 22.8 0.456
60 17.2 0.352
Compared to the total residence time of the fuel in the test section (given in table 2.1),
approximately 0.5 ms is a reasonable time to complete rapid mixing. It is important to note
that
mix
is evaluated using CFD computation and does not represent the true mixing time.
This can be evaluated only by experiment but still gives a brief overview of the mixing
efciency.
The very small amount of time to complete mixing can be explained by the constant
increase of turbulent kinetic energy (cf. g. 5.5 vs g. 5.6). Figure C.13 shows the model
having the largest amount of turbulent kinetic energy after the point of nitrogen injection. It
reaches 1600 m
2
/s
2
at the tip of the nozzle and decreases rapidly until an average of 70 m
2
/s
2
.
For information only, the average turbulent kinetic energy of a 20 m/s jet injecting in a 10 m/s
cross ow of air was evaluated at 35 m
2
/s
2
[Lilik, 2007]. It can be seen that the actual distance
to reach a stabilised value is around 16 mm which correspond to the mixing length in g. 5.8.
At the end of the mixing section, the kinetic energy is still very high as shown in g. C.14.
46
CHAPTER 6
Conclusion
This thesis has documented the starting point of the design process of the High Pressure
Flow Reactor that will be used by the University of Melbourne. This reactor was designed in
such a way that it meets the most recent Australian Standards and University of Melbourne
safety requirements. It enables the oxidation of ethanol, iso-octane, n-heptane and toluene
to be studied at pressures of up to 50 bar and temperatures of up to 1000 K.
6.1 Specications
A preliminary study has been established to determine the thermodynamic state of the
chemical composition entering the reactor. The mixture conditions was ascertained using
Chemkin Reaction Design Software with the explicit goal of completing full consumption
of the fuel within the total length of the reactor. The model has shown a wide range of data
to which the oxidation of iso-octane, ethanol and n-heptane can be studied. In conjunction
with the mechanical and nancial constraints, this range has been reduced and optimised in
order to satisfy the optimum capabilities of the system.
6.2 Notable achievements
6.2.1 Overall design
The reaction takes place in a quartz tube enclosed in a stainless steel tube that acts as a
pressure shell. Inside the steel pressure shell is positioned four electrically heated oven that
produces an isothermal reaction zone (5 K) of 1219 mm. The reactant gases are premixed
before entering the reactor. The air compressor pressurise the inside of the quartz tube to the
outside environment and allow the reactor to operate in the turbulent ow regime. To lower
radial velocity gradients, in terms of axial dispersion, the facility is maintained in the vertical
position to account for gravity and increase the plug effect.
6.2.2 Fuel-oxidiser mixer
Detailed comparison of the previous HPFRdesigns found in the literature has been performed.
It concluded that, giving the characteristic residence time, the use of internal or external
injection was unable to achieve homogeneous mixing. Thus, the new design of an orice
47
6. CONCLUSION
plate was developed. The plate consists of a plain disc, drilled with several micro holes evenly
distributed on the disc surface. Through this holes ows the fuel, allowing the reactants
to merge into the main cross ow of air. The orice plate design is based on the results of
thermodynamics calculations and nite element analyses. Each aspect of the device has been
analysed in order to prevent rupture from temperature and pressure cycles, reduce pressure
loss due to the throat area, and account for manufacturing capabilities. Computational uid
dynamics simulations have been carried out using Comsol Multiphysics which couples the
injection process and the mixing reaction mechanism using a three-dimensional turbulent
jet in a coaxial ow model. For the cases studied, the model has shown a perfectly mixed
fuel-oxidiser-composition within a time of 0.5 ms.
6.3 Further work
Despite the nal stage of the pressure vessel, several aspects are still at their initial phase
and need to be developed. The rst area is the exhaust section. After the combustion has
occurred, the burned fuels need to quenched and de-pressurised in order to be evacuated.
The second area currently in development is the sample probe. The latter must be able to
reach the extreme end of the quartz tube, while capturing cross measurements of the ow
along the radial direction, without vibrating nor deecting.
48
APPENDIX A
Calculations
49
A. CALCULATIONS
A.1 Chemkin fuel consumption simulations
0
0.0001
0.0002
0.0003
0.0004
0.0005
0.0006
0.0007
0.0008
0.0009
0 100 200 300 400 500 600 700 800 900 1000
M
o
l
e
f
r
a
c
t
i
o
n
Distance along PFR [mm]
10 bar
++++++
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
++++++++++++++++++++++++++++++
+
20 bar
30 bar
40 bar
50 bar
Figure A.1: Consumption rates of iso-octane at T = 1000 K

0
0.0002
0.0004
0.0006
0.0008
0.001
0 100 200 300 400 500 600 700 800 900 1000
M
o
l
e
f
r
a
c
t
i
o
n
10 bar
+++++++++++++++++++
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+++++++++++++++++++++++++ +++
+
20 bar
30 bar
40 bar
50 bar
Figure A.2: Consumption rates of n-heptane at T = 1000 K

50
A.1 Chemkin fuel consumption simulations
0
0.0005
0.001
0.0015
0.002
0.0025
0.003
0.0035
0 100 200 300 400 500 600 700 800 900 1000
M
o
l
e
f
r
a
c
t
i
o
n
10 bar
+++++++++++++++++++++++++++++++++
+++
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
20 bar
30 bar
40 bar
50 bar
Figure A.3: Consumption rates of ethanol at T = 1000 K

51
A. CALCULATIONS
A.2 Fuel ow calculations
A.2.1 air
m

M =
_
min := 12
1
28.84
= 0.416 mol/s
max := 60
1
28.84
= 2.08 mol/s
(A.1)
A.2.2 ethanol
a =
2 +
6
/4
1
/2
0.05
= 60
_
min :=
0.416
4.7660
= 0.0015 mol/s
max :=
2.08
4.7660
= 0.0073 mol/s
(A.2)
using M = 46 g/mol and = 800 g/L, giving a range of :
0.005 0.025 L/min (A.3)
A.2.3 iso-octane
a =
8 +
18
/4
0
/2
0.05
= 250
_
min :=
0.416
4.76250
= 0.0003 mol/s
max :=
2.08
4.76250
= 0.0017 mol/s
(A.4)
0.003 0.017 L/min (A.5)
A.2.4 n-heptane
a =
7 +
16
/4
0
/2
0.05
= 220
_
min :=
0.416
4.76220
= 0.0004 mol/s
max :=
2.08
4.76220
= 0.002 mol/s
(A.6)
0.003 0.017 L/min (A.7)
A.2.5 toluene
a =
7 +
8
/4
0
/2
0.05
= 180
_
min :=
0.416
4.76180
= 0.0005 mol/s
max :=
2.08
4.76180
= 0.0024 mol/s
(A.8)
0.003 0.015 L/min (A.9)
52
A.3 Nitrogen ow calculations
The following method was implemented in a Matlab script (cf. algorithm A.1) where the
specic heat constants of each fuel and nitrogen gas at their corresponding temperatures are
calculated following eq. (A.10) [Burcat, 2006]. It then uses the mass ow rates of the fuels
calculated in Appendix B and the temperature difference in the ows to solve for the nitrogen
ow rate required to increase the enthalpy of the fuels enough to induce vaporisation.
c
p
= a + bT + cT
2
+ dT
3
+ eT
4
(A.10)
where a, b, c, d, e are curve t coefcients corresponding to each species for different phases
[Burcat, 2006] and T is the temperature that c
p
is to be evaluated at.
Using the mass ow rate of the particular fuel in question the corresponding nitrogen
ow rate can then be calculated using the conservation of energy principle.
m
N
2
(c
p
T
in
T
in
c
p
T
out
T
out
)
N
2
= m
fuel
(c
p
T
in
T
in
c
p
T
out
T
out
)
fuel
m
N
2
=
m
fuel
(c
p
T
in
T
in
c
p
T
out
T
out
)
fuel
(c
p
T
in
T
in
c
p
T
out
T
out
)
N
2
(A.11)
In this analysis it was assumed that the temperature of the two uids exiting the mixing
chamber was equal as they would have enough time to reach equilibrium.
Algorithm A.1: Nitrogen ow calculation
1 % 1. Heat t r a n s f e r ( c o nv e c t i v e and r a d i a t i v e he a t l o s s f rom pi pe t o s ur r oundi ngs .
2 % 2. Fi na l a i r f u e l mi xt ur e t e mpe r a t ur e @ dew po i nt ( s t o i c h i o me t r i c mi xt ur e ) .
3 % 3. Fue l t e mpe r a t ur e p r i o r t o mi xi ng c o ns t a nt @ 25C.
4 % 4. Ambi ent t e mpe r a t ur e @ 15C
5
6 cl ose a l l ; c l ear a l l ; c l c ;
7 val i dat i on = 0;
8
9 gl obal A e l A e g A t l A t g A i l A i g A n l A n g A n2 g A o2 g mw e mw t mw i mw n
mw n2 mw o2
10
11 %% Data f rom BURCAT & NIST Che mi s t r y WebBook
12
13 % mol ar mass ( g / mol ) f rom NIST Che mi s t r y WebBook
14 mw e = 46. 0684;
15 mw t = 92. 1384;
16 mw i = 114. 2285;
17 mw n = 100. 2019;
18 mw n2 = 28. 0134;
19 mw o2 = 31. 9988;
20
21 % Et hanol 6 4 1 7 5
22 x = [ 200 273. 15 298. 15 300 4 0 0 ] ;
23 y = [ 52. 02 61. 46 65. 21 65. 49 8 1 . 2 2 ] ;
24 petoh = pol yf i t ( x , y , 3 ) ;
25 F e = @( x1 ) petoh ( 1 ) x1 . 3+ petoh ( 2 ) x1 . 2+ petoh ( 3 ) x1+petoh ( 4 ) ;
26 hf e l = 276000/mw e ; %J / g
27 hf e g = 234000/mw e ; %J / g
28 % C2H5OH l i q u i d Et hanol ( L)DATA FROM TRC 12/ 84 HF298 = 277. 51 k J {HF298 = 277. 028 +/ 0 . 2 k J
REF=ATcT C 2011}
29 % C2H5OH( L) P12 / 84C 2 .H 6 .O 1. 0 . C 159. 000 390. 000 B 46. 06844 1
30 A e l = [ 7. 56212501 e+00 6. 05917882 e 0 2 4. 59385998 e 0 4 . . .
31 1. 40542149 e 0 6 1. 08065385 e 0 9 3. 65331092 e+04 3. 17590773 e +01] ;
32 % 6 4 1 7 5
33 % C2H6O ETHANOL (C2H5OH) STATWT=1. SIGMA=3 ROSYM(CH3) =3. ROSYM(OH) =1
34 % Thi s i s an e q ui l i b r i um mi xt ur e o f one t r a ns and two gauche i s ome r s , t h e r e f o r e
35 % si gma was s e t a r t i f i c i a l y t o 3 . The two gauche i s o me r s a r e e q ua l . The t r a ns
53
A. CALCULATIONS
36 % va l ue s a r e : IAIBIC=218. 459 Br ot (CH3) =6. 4144 cm 1 V( 3 ) CH3=1166. Br ot (OH) =21. 07
37 % cm 1 V(OH) ( 1 ) =57 ( 2 ) =8. 025 ( 3 ) =395. NU=3659 , 2985 , 2939 , 2900 , 1460 , 1430 , 1395 ,
38 % 1320 , 1245 , 1055 , 1026 , 883 , 422 , 2887( 2) , 1460 , 1270 , 1117 , 801 The c i s va l ue s a r e :
39 % IAIBIC=233. 455E 1 1 7 Br ot (CH3) =6. 416 cm 1 Br ot (OH) =20. 94 cm 1 V( 3 ) CH3=1331
40 % V(OH) as f o r t r a ns NU=3675 , 2985 , 2939 , 2900 , 1460( 2) , 1430 , 1395 , 1320 , 1245 , 1055 , 1026 ,
41 % 887 , 596 , 2887( 2) 1270 , 1070 , 801 HF298 = 234. 95 k J REF=CHAO, HALL, MARSH & WILHOIT
42 % JPCRD 15 ( 1986) , 1369. {HF298 = 2 3 4 . 5 6 +/ 0 . 2 k J REF=ATcT A}
43 % C2H5OH L 8/ 88C 2H 6O 1 0G 200. 000 6000. 000 B 46. 06904 1
44 A e g = [ 0. 48586957 e+01 0. 37401726 e 0 2 0. 69555378 e 0 4 . . .
45 0. 88654796 e 0 7 0. 35168835 e 1 0 0. 29996132 e+05 0. 48018545 e +01] ;
46
47 % Tol uene 1 0 8 8 8 3
48 x = [ 200 273. 15 298. 15 300 4 0 0 ] ;
49 y = [ 69. 85 94. 68 103. 7 104. 4 1 3 9 . 9 ] ;
50 pt ol = pol yf i t ( x , y , 3 ) ;
51 F t = @( x4 ) pt ol ( 1 ) x4 . 3+ pt ol ( 2 ) x4 . 2+ pt ol ( 3 ) x4+pt ol ( 4 ) ;
52 h f t l = 12000/mw t ; %J / g
53 hf t g = 50100/mw t ; %J / g
54 % TOLUENE Li qui d REF= TRC 10/ 86 TABLES. HF298 ( L) =12. 18 k J . {HF298 =1 2 . 3 6 +/ 0 . 3 5 k J
55 % REF=ATcT C} Max Ls t Sq Er r or Cp @ 500 K 0.23%
56 % TOLUENE( L) P10 / 86C 7 .H 8. 0 . 0. L 178. 150 500. 000 C 92. 14052
57 A t l = [ 2. 93676022 e+01 1. 94722686 e 0 1 9. 74773096 e 0 4 . . .
58 1. 91472689 e 0 6 1. 48097019 e 0 9 4. 16318442 e+03 1. 12019966 e +02] ;
59 % 1 0 8 8 8 3 [ F&W no t a t i o n A1CH3]
60 % C7H8 TOLUENE STATWT=1 SIGMA=1 IA=14. 652 IB =33. 346 IC=48. 000 I r =0. 5214
61 % ROSYM=6 V( 3 ) =4. 876 cm 1 REF=Rudol ph e t a l Z. Nat ur f or s hung 22A, ( 1 9 6 7 ) , 940
62 % NU=3085 , 3070 , 3058 , 2920 , 1604 , 1493 , 1378 , 1208 , 1176 , 1028 , 1002 , 784 , 524 , 973 , 841 , 406 ,
63 % 2979 , 1455( 3) , 1040 , 983 , 893 , 734 , 690 , 467 , 217 , 3037 , 3028 , 2950 , 1540 , 1331 , 1313 , 1153 ,
64 % 1080 , 1040 , 620 , 347 REF=HITCHCOCK & LAPOSA J . Mol ec . Spe c t r . 5 4 , ( 1 9 7 5 ) , 223
65 % HF298=50. 17 k J HF0=73. 48 k J {HF298 =5 0 . 4 0 +/ 0 . 3 5 k J REF=ATcT C; V( 3 ) =3. 176
66 % cm 1 REF=Mel i us BAC/MP4 A72L 1987} MAX LST SQ ERROR Cp @ 200 K 0. 92 %.
67 % C7H8 TOLUENE g 1/ 93C 7 .H 8 . 0 . 0. G 200. 000 6000. 000 B 92. 13842 1
68 A t g = [ 1. 61200102 e+00 2. 11179855 e 0 2 8. 53239986 e 0 5 . . .
69 1. 32568501 e 0 7 5. 59411406 e 1 1 4. 09654820 e+03 2. 02969771 e +01] ;
70
71 % I s o o c t a ne
72 x = [ 200 273. 15 298. 15 300 4 0 0 ] ;
73 y = [ 130. 58 173. 97 188. 4 189. 45 2 4 4 . 6 ] ;
74 pc8 = pol yf i t ( x , y , 3 ) ;
75 F i = @( x2 ) pc8 ( 1 ) x2 . 3+ pc8 ( 2 ) x2 . 2+ pc8 ( 3 ) x2+pc8 ( 4 ) ;
76 h f i l = 259300/mw i ; %J / g
77 hf i g = 224100/mw i ; %J / g
78 % C8H18( L) i s o o c t a n P10 / 82C 8 .H 18. 0 . 0. C 165. 790 380. 000 380.
79 % C8H18 l i q u i d ISOOCTANE DATA TAKEN FROM TRC 10/ 82 HF298 = 61. 941 k c a l
80 % {HF298 = 2 5 8 . 8 +/ 1 . 4 6 k J REF=ATcT C 2011} Max Ls t Sq Er r or Cp @ 220 K 0. 03%.
81 A i l = [ 1. 75199280 e+01 1. 57483711 e 0 2 7. 35946809 e 0 5 . . .
82 6. 10398277 e 1 0 4. 70619213 e 1 3 3. 77423257 e+04 6. 83211023 e +01] ;
83 % C8H18 , i s o o c t a n e P 4/ 85C 8 .H 18. 0 . 0. G 200. 000 6000. 000 1000.
84 % C8H18 2 , 2 , 4 TRIMETHYLPENTANE TRC 4/ 85 DATA EXTRAPOLATED THROUGH WILHOIT S
85 % POLYNOMIALS HF298 = 224. 01 k J HF0= 171. 54 k J {HF298 = 2 2 3 . 6 3 +/ 1 . 5 k J
86 % REF=ATcT A} MAX LST SQ ERROR Cp @ 6000K 0.30% . HF298 = 53. 54 KCAL
87 A i g = [ 8. 15741071 e 0 1 7. 32647307 e 0 2 1. 78301503 e 0 5 . . .
88 6. 93592790 e 0 8 3. 21630852 e 1 1 3. 04774255 e+04 2. 41511097 e +01] ;
89
90 % n Heptane 1 4 2 8 2 5
91 x = [ 200 273. 15 298. 15 300 4 0 0 ] ;
92 y = [ 127. 65 154. 64 165. 2 165. 98 2 1 0 . 6 6 ] ;
93 pc7 = pol yf i t ( x , y , 3 ) ;
94 F n = @( x3 ) pc7 ( 1 ) x3 . 3+ pc7 ( 2 ) x3 . 2+ pc7 ( 3 ) x3+pc7 ( 4 ) ;
95 hf n l = 224400/mw n; %J / g
96 hf n g = 187800/mw n; %J / g
97 % C7H16 l i q u i d n he pt a ne REF=TRC 10/ 75 HF298 = 224. 35 k J {HF298 = 2 2 3 . 9 1 +/ 0 . 7 k J
98 % REF=ATcT C 2011} Max Ls t Sq Er r or Cp @ 200 K 0. 04%.
99 % C7H16( L) n he pt P10 / 75C 7 .H 16. 0 . 0. C 182. 580 380. 000 C 100. 20194 1
100 A n l = [ 6. 98058594 e+01 6. 30275879 e 0 1 3. 08862295 e 0 3 . . .
101 6. 40121661 e 0 6 5. 09570496 e 0 9 3. 68238127 e+04 2. 61086466 e +02] ;
102 % 1 4 2 8 2 5
103 % C7H16 N HEPTANE TRC 10/ 85 VALUES EXTRAPOLATED THROUGH WILHOIT S POLYNOMIALS
104 % HF298 = 187. 78 k J HF0= 145. 88 k J {HF298 = 1 8 7 . 3 4 +/ 0 . 7 k J REF=ATcT C} MAX LST
105 % SQ ERROR Cp @ 200 K 0. 75%.
106 % C7H16 n he pt a ne P10 / 85C 7 .H 16. 0 . 0. G 200. 000 6000. 000 C 100. 20194 1
107 A n g = [ 1. 11532994 e+01 9. 49419773 e 0 3 1. 95572075 e 0 4 . . .
108 2. 49753662 e 0 7 9. 84877715 e 1 1 2. 67688904 e+04 1. 59096837 e +01] ;
54
109
110 % 7 7 8 2 4 4 7
111 % O2 CALCULATED FROM ORIGINAL VALUES HF298=0 KJ REF=Gurvi ch 1989. Co r r e c t e d by
112 % B. McBri de NASA TP 2 0 0 2 2 1 1 5 5 6 Max Ls t Sq Er r or Cp @ 1200 K 0.31%
113 % O2 REF ELEMENT TPIS89O 2. 0 . 0. 0 . G 200. 000 6000. 000 A 31. 99880 1
114 A o2 g = [ 3. 78245636 e+00 2. 99673416 e 0 3 9. 84730201 e 0 6 . . .
115 9. 68129509 e 0 9 3. 24372837 e 1 2 1. 06394356 e+03 3. 65767573 e +00] ;
116
117 % 7 7 2 7 3 7 9
118 % N2 REFERENCE ELEMENT HF=0. f rom TSIV Ta b l e s Max Ls t Sq Er r or Cp @ 6000 K 0.29%
119 % N2 REF ELEMENT G 8/ 02N 2. 0. 0. 0 . G 200. 000 6000. 000 A 28. 01340 1
120 A n2 g = [ 3. 53100528 e+00 1. 23660988 e 0 4 5. 02999433 e 0 7 . . .
121 2. 43530612 e 0 9 1. 40881235 e 1 2 1. 04697628 e+03 2. 96747038 e +00] ;
122
123
124
125 %% Va l i d a t i o ns o f BURCAT t he r mo c he mi c a l d a t a b a s e a g a i ns t NIST Che mi s t r y
126 i f val i dat i on == 1
127
128 for i i =1: 5
129
130 T f uel =[ 298. 15 300 350 500 7 5 0 ] ;
131 T=T f uel ( i i ) ;
132
133 h e g2 ( i i ) = quad( F e , 2 9 8 . 1 5 , T) /mw e + hf e g ;
134 h e g ( i i ) = A e g ( 1 ) + A e g ( 2 ) T/2 + A e g ( 3 ) T2/3 + A e g ( 4 ) T3/4 + . . .
135 A e g ( 5 ) T4/5 + A e g ( 6 ) /T;
136 h e g ( i i ) = h e g ( i i ) 8. 3144621T; %J / mol
137 h e g ( i i ) = h e g ( i i ) /mw e ; %J / g
138 Cp e g ( i i ) = A e g ( 1 ) + A e g ( 2 ) T + A e g ( 3 ) T 2 + A e g ( 4 ) T 3 + . . .
139 A e g ( 5 ) T 4 ;
140 Cp e g ( i i ) = Cp e g ( i i ) 8. 3144621/mw e ;
141 Cp e l ( i i ) = A e l ( 1 ) + A e l ( 2 ) T + A e l ( 3 ) T 2 + A e l ( 4 ) T 3 + . . .
142 A e l ( 5 ) T 4 ;
143 Cp e l ( i i ) = Cp e l ( i i ) 8. 3144621/mw e ;
144
145 h t g2 ( i i ) = quad( F t , 2 9 8 . 1 5 , T) /mw t + hf t g ;
146 h t g ( i i ) = A t g ( 1 ) + A t g ( 2 ) T/2 + A t g ( 3 ) T2/3 + A t g ( 4 ) T3/4 + . . .
147 A t g ( 5 ) T4/5 + A t g ( 6 ) /T;
148 h t g ( i i ) = h t g ( i i ) 8. 3144621T; %J / mol
149 h t g ( i i ) = h t g ( i i ) /mw t ; %J / g
150 Cp t g ( i i ) = A t g ( 1 ) + A t g ( 2 ) T + A t g ( 3 ) T 2 + A t g ( 4 ) T 3 + . . .
151 A t g ( 5 ) T 4 ;
152 Cp t g ( i i ) = Cp t g ( i i ) 8. 3144621/mw t ;
153 Cp t l ( i i ) = A t l ( 1 ) + A t l ( 2 ) T + A t l ( 3 ) T 2 + A t l ( 4 ) T 3 + . . .
154 A t l ( 5 ) T 4 ;
155 Cp t l ( i i ) = Cp t l ( i i ) 8. 3144621/mw t ;
156
157 h i g2 ( i i ) = quad( F i , 2 9 8 . 1 5 , T) /mw i + hf i g ;
158 h i g ( i i ) = A i g ( 1 ) + A i g ( 2 ) T/2 + A i g ( 3 ) T2/3 + A i g ( 4 ) T3/4 + . . .
159 A i g ( 5 ) T4/5 + A i g ( 6 ) /T;
160 h i g ( i i ) = h i g ( i i ) 8. 3144621T; %J / mol
161 h i g ( i i ) = h i g ( i i ) /mw i ; %J / g
162 Cp i g ( i i ) = A i g ( 1 ) + A i g ( 2 ) T + A i g ( 3 ) T 2 + A i g ( 4 ) T 3 + . . .
163 A i g ( 5 ) T 4 ;
164 Cp i g ( i i ) = Cp i g ( i i ) 8. 3144621/mw i ;
165 Cp i l ( i i ) = A i l ( 1 ) + A i l ( 2 ) T + A i l ( 3 ) T 2 + A i l ( 4 ) T 3 + . . .
166 A i l ( 5 ) T 4 ;
167 Cp i l ( i i ) = Cp i l ( i i ) 8. 3144621/mw i ;
168
169 h n g2 ( i i ) = quad( F n , 2 9 8 . 1 5 , T) /mw n + hf n g ;
170 h n g ( i i ) = A n g ( 1 ) + A n g ( 2 ) T/2 + A n g ( 3 ) T2/3 + A n g ( 4 ) T3/4 + . . .
171 A n g ( 5 ) T4/5 + A n g ( 6 ) /T;
172 h n g ( i i ) = h n g ( i i ) 8. 3144621T; %J / mol
173 h n g ( i i ) = h n g ( i i ) /mw n; %J / g
174 Cp n g ( i i ) = A n g ( 1 ) + A n g ( 2 ) T + A n g ( 3 ) T 2 + A n g ( 4 ) T 3 + . . .
175 A n g ( 5 ) T 4 ;
176 Cp n g ( i i ) = Cp n g ( i i ) 8. 3144621/mw n;
177 Cp n l ( i i ) = A n l ( 1 ) + A n l ( 2 ) T + A n l ( 3 ) T 2 + A n l ( 4 ) T 3 + . . .
178 A n l ( 5 ) T 4 ;
179 Cp n l ( i i ) = Cp n l ( i i ) 8. 3144621/mw n;
180
181 h n2 g2 ( i i ) = ( 28. 98641( T/1000) +1. 853978/2(T/1000) 2 . . .
55
A. CALCULATIONS
182 9. 647459/3( T/1000) 3+16. 63537/4( T/1000) 4 . . .
183 0. 000117/( T/1000) 8 . 6 7 1 9 1 4 ) 1000/mw n2;
184 h n2 g ( i i ) = A n2 g ( 1 ) + A n2 g ( 2 ) T/2 + A n2 g ( 3 ) T2/3 + A n2 g ( 4 ) T3/4 + . . .
185 A n2 g ( 5 ) T4/5 + A n2 g ( 6 ) /T;
186 h n2 g ( i i ) = h n2 g ( i i ) 8. 3144621T; %J / mol
187 h n2 g ( i i ) = h n2 g ( i i ) /mw n2; %J / g
188 Cp n2 ( i i ) = A n2 g ( 1 ) + A n2 g ( 2 ) T + A n2 g ( 3 ) T 2 + A n2 g ( 4 ) T 3 + . . .
189 A n2 g ( 5 ) T 4 ;
190 Cp n2 ( i i ) = Cp n2 ( i i ) 8. 3144621/mw n2;
191
192 h o2 g2 ( i i ) = ( 31. 32234( T/1000) 20. 23531/2( T/1000) 2 . . .
193 +57. 86644/3(T/1000) 3 36. 50624/4( T/1000) 4 . . .
194 0. 007374/( T/1000) 8 . 9 0 3 4 7 1 ) 1000/mw o2 ;
195 h o2 g ( i i ) = A o2 g ( 1 ) + A o2 g ( 2 ) T/2 + A o2 g ( 3 ) T2/3 + A o2 g ( 4 ) T3/4 + . . .
196 A o2 g ( 5 ) T4/5 + A o2 g ( 6 ) /T;
197 h o2 g ( i i ) = h o2 g ( i i ) 8. 3144621T; %J / mol
198 h o2 g ( i i ) = h o2 g ( i i ) /mw o2 ; %J / g
199
200 end
201 end
202
203 % %% Et hanol
204 % m e =1. 595; %g / s
205 % T2=750; %K
206 % Tf 1 =500; %K
207 % i f ( ( Tf 1 = T f ue l ( 4 ) ) | | ( T2= T f ue l ( 5 ) ) )
208 % f p r i n t f ( WRONG! ! ! ! ! \ n )
209 % end
210 %
211 % e r r =I nf ;
212 % s h i f t =1;
213 % m n2a =2; %g / s
214 % T n2b =100; %K
215 % t o l =0. 008;
216 % whi l e abs ( e r r )>t o l
217 % Cp n2a = A n2 g ( 1 ) + A n2 g ( 2 ) T n2b + A n2 g ( 3 ) T n2b 2 + A n2 g ( 4 ) T n2b 3 + . . .
218 % A n2 g ( 5 ) T n2b 4 ;
219 % Cp n2a = Cp n2a 8. 3144621/ mw n2 ;
220 % Cp n2 T n21 =( m eCp e g ( 5 ) T2+m n2aCp n2 ( 5 ) T2 m e Cp e l ( 4 ) Tf 1 ) / m n2a ;
221 % Cp n2b=Cp n2 T n21 / T n2b ;
222 % e r r =Cp n2a Cp n2b ;
223 % i f abs ( e r r )>t o l
224 % T n2b=T n2b+ s h i f t ;
225 % end
226 % end
227 % T n2b
228 % m n2a
229 % %% i s o Octane
230 % m i =0. 949; %g / s
231 % T2=750; %K
232 % Tf 1 =500; %K
234 % f p r i n t f ( WRONG! ! ! ! ! \ n )
235 % end
236 %
237 % e r r =I nf ;
238 % s h i f t =1;
239 % m n2a =1. 17; %g / s
240 % T n2b =100; %K
241 % t o l =0. 9;
244 % A n2 g ( 5 ) T n2b 4 ;
245 % Cp n2a = Cp n2a 8. 3144621/ mw n2 ;
246 % Cp n2 T n21 =( m i Cp i g ( 5 ) T2+m n2aCp n2 ( 5 ) T2 m i Cp i l ( 4 ) Tf 1 ) / m n2a ;
247 % Cp n2b=Cp n2 T n21 / T n2b ;
248 % e r r =Cp n2a Cp n2b ;
249 % i f abs ( e r r )>t o l
250 % T n2b=T n2b+ s h i f t ;
251 % end
252 % end
253 % T n2b
254 % m n2a
56
255 % %% Hept ane
256 % m n=0. 946; %g / s
257 % T2=750; %K
258 % Tf 1 =500; %K
260 % f p r i n t f ( WRONG! ! ! ! ! \ n )
261 % end
262 %
263 % e r r =I nf ;
264 % s h i f t =1;
265 % m n2a =0. 73; %g / s
266 % T n2b =100; %K
267 % t o l =0. 9;
270 % A n2 g ( 5 ) T n2b 4 ;
271 % Cp n2a = Cp n2a 8. 3144621/ mw n2 ;
272 % Cp n2 T n21 =( m nCp n g ( 5 ) T2+m n2aCp n2 ( 5 ) T2 m n Cp n l ( 4 ) Tf 1 ) / m n2a ;
273 % Cp n2b=Cp n2 T n21 / T n2b ;
274 % e r r =Cp n2a Cp n2b ;
275 % i f abs ( e r r )>t o l
276 % T n2b=T n2b+ s h i f t ;
277 % end
278 % end
279 % T n2b
280 % m n2a
281 %% mass f l o w n2
282 T f uel =[300 5 5 0 ] ; %i n i t i a l and f i n a l temps , K
283 T n2 =[750 T f uel ( 2 ) ] ; %i n i t i a l and f i n a l temps , K
284 T r ef =298;
285 a =1;
286 %e t h a no l
287 m e =[ 0. 335 0 . 0 6 7 ] ; %g / s
288 %l i q u i d
289 h e l = A e l ( 1 ) + A e l ( 2 ) T r ef /2 + A e l ( 3 ) T r ef 2/3 + . . .
290 A e l ( 4 ) T r ef 3/4 + A e l ( 5 ) T r ef 4/5 + A e l ( 6 ) /T r ef ;
291 h e l = h e l 8. 3144621 T r ef ; %J / mol
292 h e l = h e l /mw e ; %J / g
293 Cp e l = A e l ( 1 ) + A e l ( 2 ) T r ef + A e l ( 3 ) T r ef 2 + . . .
294 A e l ( 4 ) T r ef 3 + A e l ( 5 ) T r ef 4 ;
295 Cp e l = Cp e l 8. 3144621/mw e ;
296
297 %gas
298 h e g = A e g ( 1 ) + A e g ( 2 ) T f uel ( 2 ) /2 + A e g ( 3 ) T f uel ( 2 ) 2/3 + . . .
299 A e g ( 4 ) T f uel ( 2 ) 3/4 + A e g ( 5 ) T f uel ( 2 ) 4/5 + A e g ( 6 ) /T f uel ( 2 ) ;
300 h e g = h e g 8. 3144621 T f uel ( 2 ) ; %J / mol
301 h e g = h e g/mw e ; %J / g
302 Cp e g = A e g ( 1 ) + A e g ( 2 ) T f uel ( 2 ) + A e g ( 3 ) T f uel ( 2 ) 2 + . . .
303 A e g ( 4 ) T f uel ( 2 ) 3 +A e g ( 5 ) T f uel ( 2 ) 4 ;
304 Cp e g = Cp e g 8. 3144621/mw e ;
305
306 %i s o o c t a ne
307 m i =[ 0. 199 0 . 0 4 ] ; %g / s
308 %l i q u i d
309 h i l = A i l ( 1 ) + A i l ( 2 ) T r ef /2 + A i l ( 3 ) T r ef 2/3 + . . .
310 A i l ( 4 ) T r ef 3/4 + A i l ( 5 ) T r ef 4/5 + A i l ( 6 ) /T r ef ;
311 h i l = h i l 8. 3144621 T r ef ; %J / mol
312 h i l = h i l /mw i ; %J / g
313 Cp i l = A i l ( 1 ) + A i l ( 2 ) T r ef + A i l ( 3 ) T r ef 2 + . . .
314 A i l ( 4 ) T r ef 3 + A i l ( 5 ) T r ef 4 ;
315 Cp i l = Cp i l 8. 3144621/mw i ; %J / gK
316
317 %gas
318 h i g = A i g ( 1 ) + A i g ( 2 ) T f uel ( 2 ) /2 + A i g ( 3 ) T f uel ( 2 ) 2/3 + . . .
319 A i g ( 4 ) T f uel ( 2 ) 3/4 + A i g ( 5 ) T f uel ( 2 ) 4/5 + A i g ( 6 ) /T f uel ( 2 ) ;
320 h i g = h i g 8. 3144621 T f uel ( 2 ) ; %J / mol
321 h i g = h i g/mw i ; %J / g
322 Cp i g = A i g ( 1 ) + A i g ( 2 ) T f uel ( 2 ) + A i g ( 3 ) T f uel ( 2 ) 2 + . . .
323 A i g ( 4 ) T f uel ( 2 ) 3 +A i g ( 5 ) T f uel ( 2 ) 4 ;
324 Cp i g = Cp i g 8. 3144621/mw i ;
325
326 %n he pt a ne
327 m n=[ 0. 199 0 . 0 4 ] ; %g / s
57
A. CALCULATIONS
328 %l i q u i d
329 h n l = A n l ( 1 ) + A n l ( 2 ) T r ef /2 + A n l ( 3 ) T r ef 2/3 + . . .
330 A n l ( 4 ) T r ef 3/4 + A n l ( 5 ) T r ef 4/5 + A n l ( 6 ) /T r ef ;
331 h n l = h n l 8. 3144621 T r ef ; %J / mol
332 h n l = h n l /mw n; %J / g
333 Cp n l = A n l ( 1 ) + A n l ( 2 ) T r ef + A n l ( 3 ) T r ef 2 + . . .
334 A n l ( 4 ) T r ef 3 + A n l ( 5 ) T r ef 4 ;
335 Cp n l = Cp n l 8. 3144621/mw n;
336
337 %gas
338 h n g = A n g ( 1 ) + A n g ( 2 ) T f uel ( 2 ) /2 + A n g ( 3 ) T f uel ( 2 ) 2/3 + . . .
339 A n g ( 4 ) T f uel ( 2 ) 3/4 + A n g ( 5 ) T f uel ( 2 ) 4/5 + A n g ( 6 ) /T f uel ( 2 ) ;
340 h n g = h n g 8. 3144621 T f uel ( 2 ) ; %J / mol
341 h n g = h n g/mw n; %J / g
342 Cp n g = A n g ( 1 ) + A n g ( 2 ) T f uel ( 2 ) + A n g ( 3 ) T f uel ( 2 ) 2 + . . .
343 A n g ( 4 ) T f uel ( 2 ) 3 + A n g ( 5 ) T f uel ( 2 ) 4 ;
344 Cp n g = Cp n g8. 3144621/mw n;
345
346 %t o l ue ne
347 m t =[ 0. 223 0 . 0 4 5 ] ; %g / s
348 %l i q u i d
349 h t l = A t l ( 1 ) + A t l ( 2 ) T r ef /2 + A t l ( 3 ) T r ef 2/3 + . . .
350 A t l ( 4 ) T r ef 3/4 + A t l ( 5 ) T r ef 4/5 + A t l ( 6 ) /T r ef ;
351 h t l = h t l 8. 3144621 T r ef ; %J / mol
352 h t l = h t l /mw t ; %J / g
353 Cp t l = A t l ( 1 ) + A t l ( 2 ) T r ef + A t l ( 3 ) T r ef 2 + . . .
354 A t l ( 4 ) T r ef 3 + A t l ( 5 ) T r ef 4 ;
355 Cp t l = Cp t l 8. 3144621/mw t ;
356
357 %gas
358 h t g = A t g ( 1 ) + A t g ( 2 ) T f uel ( 2 ) /2 + A t g ( 3 ) T f uel ( 2 ) 2/3 + . . .
359 A t g ( 4 ) T f uel ( 2 ) 3/4 + A t g ( 5 ) T f uel ( 2 ) 4/5 + A t g ( 6 ) /T f uel ( 2 ) ;
360 h t g = h t g 8. 3144621 T f uel ( 2 ) ; %J / mol
361 h t g = h t g/mw t ; %J / g
362 Cp t g = A t g ( 1 ) + A t g ( 2 ) T f uel ( 2 ) + A t g ( 3 ) T f uel ( 2 ) 2 + . . .
363 A t g ( 4 ) T f uel ( 2 ) 3 +A t g ( 5 ) T f uel ( 2 ) 4 ;
364 Cp t g = Cp t g 8. 3144621/mw t ;
365
366 %ni t r o g e n
367 for i i =1: 2
368 h n2 g ( i i ) = A n2 g ( 1 ) + A n2 g ( 2 ) T n2 ( i i ) /2 + . . .
369 A n2 g ( 3 ) T n2 ( i i ) 2/3+ A n2 g ( 4 ) T n2 ( i i ) 3/4 + . . .
370 A n2 g ( 5 ) T n2 ( i i ) 4/5 + A n2 g ( 6 ) /T n2 ( i i ) ;
371 h n2 g ( i i ) = h n2 g ( i i ) 8. 3144621 T n2 ( i i ) ; %J / mol
372 h n2 g ( i i ) = h n2 g ( i i ) /mw n2; %J / g
373 Cp n2 ( i i ) = A n2 g ( 1 ) + A n2 g ( 2 ) T n2 ( i i ) + A n2 g ( 3 ) T n2 ( i i ) 2 + . . .
374 A n2 g ( 4 ) T n2 ( i i ) 3 + A n2 g ( 5 ) T n2 ( i i ) 4 ;
375 Cp n2 ( i i ) = Cp n2 ( i i ) 8. 3144621/mw n2;
376 end
377
378 m n2 e=m e ( a ) ( h e g h e l ) /( h n2 g ( 1 ) h n2 g ( 2 ) )
379 m n2 i=m i ( a ) ( h i g h i l ) /( h n2 g ( 1 ) h n2 g ( 2 ) )
380 m n2 n=m n( a ) ( h n g h n l ) /( h n2 g ( 1 ) h n2 g ( 2 ) )
381 m n2 t=m t ( a ) ( h t g h t l ) /( h n2 g ( 1 ) h n2 g ( 2 ) )
382
383 m n2 e=m e ( a ) ( Cp e g T f uel ( 2 ) Cp e l T f uel ( 1 ) ) /( Cp n2 ( 1 ) T n2 ( 1 ) Cp n2 ( 2 ) T n2 ( 2 ) )
384 m n2 i=m i ( a ) ( Cp i g T f uel ( 2 ) Cp i l T f uel ( 1 ) ) /( Cp n2 ( 1 ) T n2 ( 1 ) Cp n2 ( 2 ) T n2 ( 2 ) )
385 m n2 n=m n( a ) ( Cp n g T f uel ( 2 ) Cp n l T f uel ( 1 ) ) /( Cp n2 ( 1 ) T n2 ( 1 ) Cp n2 ( 2 ) T n2 ( 2 ) )
386 m n2 t=m t ( a ) ( Cp t g T f uel ( 2 ) Cp t l T f uel ( 1 ) ) /( Cp n2 ( 1 ) T n2 ( 1 ) Cp n2 ( 2 ) T n2 ( 2 ) )
58
A.4 Nitrogen supply calculations
A.4 Nitrogen supply calculations
Assuming the nitrogen can be modelled as an ideal gas for the purpose of the expansion from
bottle conditions to line conditions, we can calculate the mass available for use, given the
bottle properties and line pressures.
The following formula was used to calculate the mass available for use from each bottle
described in table 8.
m =
(p
1
p
2
)v
1
R
N
2
T
(A.12)
where subscript 1 represents cylinder conditions and 2 represents line conditions. In this
equation, it is assumed that the temperature is constant (ie. T
1
= T
2
). The formula is derived
from the ideal gas law and conservation of mass principle.
59
A. CALCULATIONS
A.5 Fuel/Nitrogen vessel mixing calculations
The following method was implemented into a Matlab script (see algorithm A.2) which plots
several different expected trajectories for the spray plume, and also calculates the droplet
lifetime given initial parameters. The diffusivity of the fuels is calculated in the function
algorithm A.3. Several non-dimensional parameters were used to characterise the cross ow
[Salewski, 2006].
We =

gas
v
2
gas
d
jet
fuel
q =

fuel
v
2
fuel
gas
v
2
gas
Oh =

fuel
_
fuel
fuel
d
jet
Re =
fuel
v
2
fuel
fuel
(A.13)
and,
R =
v
fuel
v
gas
(A.14)
Since mass ow for both fuel and gas were known the velocity was calculated via the
formula below where n represents either the fuel used or the gas (nitrogen).
v =
4 m
n
n
d
2
n
(A.15)
Salewski uses several relations in order to generalise the expected ow trajectories of
a liquid jet into a cross ow (LJICF). The maximum upwash between two vortices of the
counter-rotating vortex pair and the mean streamline through the nozzle centre respectively
(valid for circular nozzles) are the more useful of the set and are described below.
y
d
= 0.9772Re
0.9113
(
x
d
)
0.3346
y
d
= 0.3473Re
1.127
(
x
d
)
0.4291
(A.16)
where y and x are the distances from the jet entry point and are normalised with the
jet nozzle diameter. These were used to approximate the trajectories for the sprays once in
contact with the cross ow. The fuel droplet residence time was calculated via the following
method [Turns, 2012],
t
d
=
d
2
K
(A.17)
where
K =
8
g
D
f g
log(1 +
y
)
f
(A.18)
and
y
=
Y
s
Y
1 Y
s
(A.19)
where d is the droplet diameter,
g
,
f
are the densities of the gas and fuel respectively, D
f g
is the diffusivity between the gas and fuel and Y
s
, Y
are the mass fractions of fuel at the

surface of the droplet and far from the surface respectively.
The diffusivity between the fuels and nitrogen was approximated by eq. (A.20) from
[Reid et al., 1987] ,
D
ab
=
0.0266T
3
2
P(MW
0.5
ab
)
2
ab
D
(A.20)
where
D
=
A
(T
)
B
+
C
exp(DT
)
+
E
exp(FT
)
+
G
exp(HT
)
(A.21)
60
with
T
=
k
b
T
ab
=

A
B
2
MW
ab
= 2
_
1
MW
a
+
1
MW
b
_
1
(A.22)
The variables A H are listed in [Turns, 2012] along with some Lennard-Jones energies
and hard sphere collision diameter. For those that are not tabulated, they are approximated
via the formulas below [Perry et al., 2008].
= 2.44
_
T
c
p
c
_1
3
k
b
= 0.75T
c
(A.23)
Algorithm A.2: Spray trajectories and droplet lifetime
1 %% Li qui d J e t i n Cr os s Flow ( LJICF )
2 c l ear al l , cl ose al l , c l c
3
4 %Di mensi ons
5 a=1
6 d j =. 01;
7 d g=25/4;
8 number of j et s =1;
9 area=number of j et s /4pi d j 2
10 d j =d j /1000
11 d g=d g/1000
12 %e t h a no l p r o p e r t i e s
13 rho e =800; %d e ns i t y ( g / L) ( kg / m3)
14 m dot e =[ 0. 335 0 . 0 6 7 ] ; %mass f l o w r a t e ( g / s )
15 m dot e=m dot e ( a ) /number of j et s ; %mass f l o w r a t e ( g / s )
16 si gma e=20E 3 ; %s u r f a c e t e ns i o n wi t h a i r a t 30C (N/m)
17 mu e=1. 095E 3 ; %dynami c v i s c o s i t y a t 300K ( Pa . s )
18 V e=4m dot e /(1000 rho epi d j 2 ) ;%v e l o c i t y (m/ s )
19
20 %i s o o c t a ne p r o p e r t i e s
21 r ho i =720; %d e ns i t y ( g / L) ( kg / m3)
22 m dot i =[ 0. 199 0 . 0 4 0 ] ; %mass f l o w r a t e ( g / s )
23 m dot i =m dot i ( a ) /number of j et s ; %mass f l o w r a t e ( g / s )
24 si gma i =20E 3 ; %s u r f a c e t e ns i o n wi t h a i r a t 30C (N/m)
25 mu i =0. 510E 3 ; %dynami c v i s c o s i t y a t 300K ( Pa . s )
26 V i =4m dot i /(1000 r ho i pi d j 2 ) ;%v e l o c i t y (m/ s )
27
28 %n he pt a ne p r o p e r t i e s
29 rho n =684; %d e ns i t y ( g / L) ( kg / m3)
30 m dot n =[ 0. 199 0 . 0 4 0 ] ; %mass f l o w r a t e ( g / s )
31 m dot n=m dot n ( a ) /number of j et s ; %mass f l o w r a t e ( g / s )
32 sigma n=20E 3 ; %s u r f a c e t e ns i o n wi t h a i r a t 30C (N/m)
33 mu n=0. 376E 3 ; %dynami c v i s c o s i t y a t 300K ( Pa . s )
34 V n=4m dot n/(1000 rho npi d j 2 ) ;%v e l o c i t y (m/ s )
35
36 %t o ul e ne p r o p e r t i e s
37 r ho t =870; %d e ns i t y ( g / L) ( kg / m3)
38 m dot t =[ 0. 223 0 . 0 4 5 ] ; %mass f l o w r a t e ( g / s )
39 m dot t=m dot t ( a ) /number of j et s ; %mass f l o w r a t e ( g / s )
40 si gma t =20E 3 ; %s u r f a c e t e ns i o n wi t h a i r a t 30C (N/m)
41 mu t =0. 550E 3 ; %dynami c v i s c o s i t y a t 300K ( Pa . s )
42 V t =4m dot t /(1000 r ho t pi d j 2 ) ;%v e l o c i t y (m/ s )
43
44 %ni t r o g e n p r o p e r t i e s
45 rho n2 =( 70100000) / . . .
46 ( ( 8314/28) ( 273+537) ) ; %d e ns i t y ( g / L) ( kg / m3)
47 m dot n2 =1; %mass f l o w r a t e ( g / s )
48 mu n2=3. 63E 5 ; %dynami c v i s c o s i t y a t 300K ( Pa . s )
49 V n2=4m dot n2 / . . .
50 ( 1000 rho n2pi d g 2 ) ; %v e l o c i t y (m/ s )
51
52 %momentum r a t i o
53 q e =( rho eV e 2 ) /( rho n2V n2 2 ) ;
54 q i =( r ho i V i 2 ) /( rho n2V n2 2 ) ;
55 q n=( rho nV n 2 ) /( rho n2V n2 2 ) ;
61
A. CALCULATIONS
56 q t =( r ho t V t 2 ) /( rho n2V n2 2 ) ;
57 We e=rho n2V n2 2 d j /si gma e ;
58 We i=rho n2V n2 2 d j /si gma i ;
59 We n=rho n2V n2 2 d j /sigma n ;
60 We t=rho n2V n2 2 d j /si gma t ;
61 We=[ We e , We i , We n, We t ]
62 R=[ V e/V n2 , V i /V n2 , V n/V n2 , V t/V n2 ]
63 R e =[ sqr t ( rho eV e 2/( rho n2V n2 2 ) ) , sqr t ( r ho i V i 2/( rho n2V n2 2 ) ) , sqr t ( rho nV n
2/( rho n2V n2 2 ) ) , sqr t ( r ho t V t 2/( rho n2V n2 2 ) ) ]
64 q=[ q e , q i , q n , q t ]
65 x =0 : 0 . 0 1 : 1 0 ;
66 for i =1: length ( x ) ;
67 y e 1 ( i ) =4. 3 q e 0. 33 x ( i ) 0 . 3 3 ; %uppermost b o a r de r o f s pr ay f l ume
68 y e 2 ( i ) =0. 51 q e 0. 63 x ( i ) 0 . 4 1 ; %max s pr ay vol ume f l ux i n a c r o s s
s e c t i o n a l pl a ne
69 y i 1 ( i ) =4. 3 q i 0. 33 x ( i ) 0 . 3 3 ;
70 y i 2 ( i ) =0. 51 q i 0. 63 x ( i ) 0 . 4 1 ;
71 y n 1 ( i ) =4. 3 q n 0. 33 x ( i ) 0 . 3 3 ;
72 y n 2 ( i ) =0. 51 q n 0. 63 x ( i ) 0 . 4 1 ;
73 y t 1 ( i ) =4. 3 q t 0. 33 x ( i ) 0 . 3 3 ;
74 y t 2 ( i ) =0. 51 q t 0. 63 x ( i ) 0 . 4 1 ;
75 y e 3 ( i ) =0. 9772 R e ( 1 ) 0. 9113 x ( i ) 0 . 3 3 4 6 ; %f o l l o wi ng v a l i d f o r c i r c u l a r
no z z l e s
76 y e 4 ( i ) =0. 3473 R e ( 1 ) 1. 127 x ( i ) 0 . 4 2 9 1 ; %max upwash be t we e n two v o r t i c e s o f
CVP
77 y i 3 ( i ) =0. 9772 R e ( 2 ) 0. 9113 x ( i ) 0 . 3 3 4 6 ; %mean s t r e a ml i ne t hr ough no z z l e
c e nt r e
78 y i 4 ( i ) =0. 3473 R e ( 2 ) 1. 127 x ( i ) 0 . 4 2 9 1 ;
79 y n 3 ( i ) =0. 9772 R e ( 3 ) 0. 9113 x ( i ) 0 . 3 3 4 6 ;
80 y n 4 ( i ) =0. 3473 R e ( 3 ) 1. 127 x ( i ) 0 . 4 2 9 1 ;
81 y t 3 ( i ) =0. 9772 R e ( 4 ) 0. 9113 x ( i ) 0 . 3 3 4 6 ;
82 y t 4 ( i ) =0. 3473 R e ( 4 ) 1. 127 x ( i ) 0 . 4 2 9 1 ;
83 end
84 % f i g u r e ( 1 )
85 % p l o t ( x , y e 1 , x , y i 1 , x , y n 1 ) %p l o t s o f t he main j e t s t r e am us i ng
86 % %Wu e t a l r e l a t i o n
87 % l e ge nd ( e t ha no l , i s o oc t ane , n he pt ane , 4 )
88 % x l a b e l ( x / d )
89 % y l a b e l ( y / d )
90 % a x i s ( [ 1 , 6 , 0 , d g / d j ] )
91 % f i g u r e ( 2 )
92 % p l o t ( x , y e 1 , b , x , y e 2 , b , x , y i 1 , r , x , y i 2 , r , x , y n 1 , k , x , y n 2 , k )
93 % a x i s ( [ 1 , 6 , 0 , d g / d j ] )
94 % t i t l e ( Ci r c Noz Si ngl e Phase )
95 % x l a b e l ( x / d )
96 % y l a b e l ( y / d )
97 % f i g u r e ( 3 )
98 % p l o t ( x , y i 1 , b , x , y i 2 , b )
99 % a x i s ( [ 1 , 6 , 0 , d g / d j ] )
100 % x l a b e l ( x / d )
101 % y l a b e l ( y / d )
102 % f i g u r e ( 4 )
103 % p l o t ( x , y n 1 , b , x , y n 2 , b )
104 % a x i s ( [ 1 , 6 , 0 , d g / d j ] )
105 % x l a b e l ( x / d )
106 % y l a b e l ( y / d )
107
108 f i gur e ( 5 )
109 h=pl ot ( x , y e 3 , b , x , y e 4 , b , x , y i 3 , r , x , y i 4 , r , x , y n 3 , k , x , y n 4 , k , x , y t 3 , m ,
x , y t 4 , m ) ;
110 axi s ( [ 1 , 6 , 0 , d g/d j ] )
111 t i t l e ( Spray Tr aj ec t or y )
112 xl abel ( x/d )
113 yl abel ( y/d )
114 legend ( h ( 1 : 2 : 7 ) , { Ethanol , Iso Octane , n Heptane , Toulene } , 4)
115
116
117 % Fue l Dr o pl e t Re s i de nc e Time
118 [ D AB]= di f f us i v i t y c a l c ;
119
120 D=d j ; %di a me t e r o f d r o p l e t (mm)
121
122 R=8. 314; %gas c o ns t a nt ( J / mol . K)
62
123 P=70; %p r e s s ur e ( bar )
124 P=P100000/101325; %p r e s s ur e ( atm)
125 T g =800; %temp o f gas ( K)
126 MWg=142; %mo l e c ul a r we i ght o f gas ( g / mol )
127 rho g=P101. 325/( (R/MWg) T g ) ; %d e ns i t y o f gas ( kg / m3)
128 Y i nf =0; %f u e l mass f r a c t i o n f a r f rom d r o p l e t
129
130 % e t h a no l p r o p e r t i e s
131 rho e =800; %d e ns i t y o f f u e l ( kg / m3)
132 T b e =500; %b o i l i n g temp o f f u e l ( K)
133 T d e =470; %uni f orm d r o p l e t temp ( K)
134 H vap e =838; %he a t o f v a p o r i z a t i o n ( k J / kg )
135 MWe=46; %mo l e c ul a r we i ght o f f u e l ( g / mol )
136 D eg=D AB( 1 ) ; %d i f f u s i v i t y ( m2/ s )
137 T D eg =399; %temp d i f f u s i v i t y d e f i ne d ( K)
138 D eg=D eg( T g/T D eg ) ( 3/2) ; %d i f f u s i v i t y a t e l e v a t e d temp ( m2/ s )
139
140 %e t h a no l c a l c u l a t i o n s
141 X e=exp ( H vap e (1/T d e 1 / T b e ) /(R/MWe) ) ; %mol e f r a c t i o n
142 Y es=X e (MWe/( X eMWe+( 1 X e ) MWg) ) ; %mass f r a c t i o n a t s u r f a c e
143 B y e =( Y es Y i nf ) /( 1 Y es ) ; %t r a n s f e r number
144 K e=8rho gD eglog (1+ B y e ) /rho e ; %e v a p o r a t i o n c o ns t a nt
145 t d e=D2/K e ; %d r o p l e t l i f e t i m e
146
147
148 % i s o o c t a ne p r o p e r t i e s
149 r ho i =720; %d e ns i t y o f f u e l ( kg / m3)
150 T b i =620; %b o i l i n g temp o f f u e l ( K)
151 T d i =470; %uni f orm d r o p l e t temp ( K)
152 H vap i =302; %he a t o f v a p o r i z a t i o n ( k J / kg )
153 MW i=114; %mo l e c ul a r we i ght o f f u e l ( g / mol )
154 D ig=D AB( 2 ) ; %d i f f u s i v i t y ( m2/ s )
155 T D i g =399; %temp d i f f u s i v i t y d e f i ne d ( K)
156 D ig=D ig ( T g/T D i g ) ( 3/2) ; %d i f f u s i v i t y a t e l e v a t e d temp ( m2/ s )
157
158 %i s o o c t a ne c a l c u l a t i o n s
159 X i =exp ( H vap i (1/ T d i 1 / T b i ) /(R/MW i ) ) ; %mol e f r a c t i o n
160 Y i s =X i (MW i/( X i MW i +( 1 X i ) MWg) ) ; %mass f r a c t i o n a t s u r f a c e
161 B y i =( Y i s Y i nf ) /( 1 Y i s ) ; %t r a n s f e r number
162 K i =8rho gD iglog (1+ B y i ) /r ho i ; %e v a p o r a t i o n c o ns t a nt
163 t d i =D2/ K i ; %d r o p l e t l i f e t i m e
164
165 % n he pt a ne p r o p e r t i e s
166 rho n =684; %d e ns i t y o f f u e l ( kg / m3)
167 T b n =500; %b o i l i n g temp o f f u e l ( K)
168 T d n =470; %uni f orm d r o p l e t temp ( K)
169 H vap n=318; %he a t o f v a p o r i z a t i o n ( k J / kg )
170 MWn=100; %mo l e c ul a r we i ght o f f u e l ( g / mol )
171 D ng=D AB( 3 ) ; %d i f f u s i v i t y ( m2/ s )
172 T D ng=399; %temp d i f f u s i v i t y d e f i ne d ( K)
173 D ng=D ng( T g/T D ng ) ( 3/2) ; %d i f f u s i v i t y a t e l e v a t e d temp ( m2/ s )
174
175 %n he pt a ne c a l c u l a t i o n s
176 X n=exp ( H vap n(1/T d n 1 / T b n ) /(R/MWn) ) ; %mol e f r a c t i o n
177 Y ns=X n(MWn/( X nMWn+( 1 X n ) MWg) ) ; %mass f r a c t i o n a t s u r f a c e
178 B y n =( Y ns Y i nf ) /( 1 Y ns ) ; %t r a n s f e r number
179 K n=8rho gD nglog (1+B y n ) /rho n ; %e v a p o r a t i o n c o ns t a nt
180 t d n=D2/K n ; %d r o p l e t l i f e t i m e
181
182 % t o ul e ne p r o p e r t i e s
183 T b t =500; %b o i l i n g temp o f f u e l ( K)
184 T d t =470; %uni f orm d r o p l e t temp ( K)
185 H vap t =410; %he a t o f v a p o r i z a t i o n ( k J / kg )
186 MW t=92; %mo l e c ul a r we i ght o f f u e l ( g / mol )
187 D tg=D AB( 4 ) ; %d i f f u s i v i t y ( m2/ s )
188 T D tg =399; %temp d i f f u s i v i t y d e f i ne d ( K)
189 D tg=D tg ( T g/T D tg ) ( 3/2) ; %d i f f u s i v i t y a t e l e v a t e d temp ( m2/ s )
190
191 %n t o ul e ne c a l c u l a t i o n s
192 X t =exp ( H vap t (1/ T d t 1 / T b t ) /(R/MW t) ) ; %mol e f r a c t i o n
193 Y t s=X t (MW t/( X t MW t +( 1 X t ) MWg) ) ; %mass f r a c t i o n a t s u r f a c e
194 B y t =( Y t s Y i nf ) /( 1 Y t s ) ; %t r a n s f e r number
195 K t =8rho gD tglog (1+ B y t ) /r ho t ; %e v a p o r a t i o n c o ns t a nt
63
A. CALCULATIONS
196 t d t =D2/ K t ; %d r o p l e t l i f e t i m e
197
198 t d =[ t d e , t d i , t d n , t d t ]
199 di s t =[ V n2t d e , V n2 t d i , V n2t d n , V n2 t d t ]
200 V=(4m dot n2 /(1000 rho n2pi ( d g 2) 2 ) ) ;
201 di s t 2 =[Vt d e , V t d i , Vt d n , V t d t ]
202 V=(4m dot n2 /(1000 rho n2pi ( d g 3) 2 ) ) ;
204 V=(4m dot n2 /(1000 rho n2pi ( d g 4) 2 ) ) ;
206
207 Re L=[ rho e d j V e/mu e , r ho i d j V i /mu i , rho n d j V n/mu n, r ho t d j V t/mu t ]
208 Oh L=[ mu e/sqr t ( rho esi gma e d j ) , mu i/sqr t ( r ho i si gma i d j ) , mu n/sqr t ( rho nsigma n d j
) , mu t/sqr t ( r ho t si gma t d j ) ]
209 Re =1 : 1 0 5 ;
210 Oh=zeros ( 1 , length ( Re ) ) ;
211 for i =1: length ( Re )
212 Oh( i ) =100Re ( i ) ( 0 . 9 2 ) ;
213 end
214 f i gur e ( 6 )
215 l ogl og ( Re , Oh, r )
216 hold on
217 l i ne ( [ 11000 , 1 ] , [ 1 0 3 10] )
218 s c a t t e r ( Re L , Oh L , . , k )
219 hold of f
220 t i t l e ( Spray Regime )
221 xl abel ( Re=\rho L U L d j /\mu L )
222 yl abel ( Oh=\mu L/\surd ( \ rho L \sigma d o ) )
223 legend ( Atomization Regime , Second Wind Induced Regime , Fuel s )
224 % Oh=1 : 1 0 5 ;
225 % We L=z e r o s ( 1 , l e ngt h ( Oh) ) ;
226 % f o r i =1: l e ngt h ( Re )
227 % We L( i ) =(150Oh( i ) ( 0 . 0 8 7 ) ) 2 ;
228 % end
229 % l o g l o g ( We L , Oh)
230 % ho l d on
231 % s c a t t e r ( We, Oh L )
232
233
234 %de t e r mi ne what t ype o f f l o w i s t hr ough t he o r r i f i c e
235 %h t t p s : / / www. s h a r c ne t . ca / So f t wa r e / Fl ue nt 13 / he l p / f l u t h / f l u t h a t o mi z e r p l a i
236 %n o r i f i c e . ht ml
237 r =0
238 L=d j 10
239 Re h=[ d j rho esqr t ( 2100000( 124 70) /rho e ) , d j r ho i sqr t ( 2100000( 124 70) /r ho i ) , d j
rho nsqr t ( 2100000( 124 70) /rho n ) ]
240 K=( 124 60) /( 124 70)
241 for i =1: length ( Re h )
242 K i ncep ( i ) =1 . 9 ( 1 r/d j ) 2 10100/ Re h ( i ) ;
243 i f r/d j <0.05
244 K c r i t ( i ) =1+1/((1+L/(4 d j ) ) (1+2000/Re h ( i ) ) exp( 70 r/d j ) ) ;
245 el se
246 K c r i t ( i ) =1;
247 end
248 end
249 K i ncep
250 K c r i t
251
252 xl s wr i t e ( Tr a j e c t or i e s . xl s x , x , 1 , A1 )
253 xl s wr i t e ( Tr a j e c t or i e s . xl s x , y e 3 , 1 , A2 )
254 xl s wr i t e ( Tr a j e c t or i e s . xl s x , y e 4 , 1 , A3 )
255 xl s wr i t e ( Tr a j e c t or i e s . xl s x , y i 3 , 1 , A4 )
256 xl s wr i t e ( Tr a j e c t or i e s . xl s x , y i 4 , 1 , A5 )
257 xl s wr i t e ( Tr a j e c t or i e s . xl s x , y n 3 , 1 , A6 )
258 xl s wr i t e ( Tr a j e c t or i e s . xl s x , y n 4 , 1 , A7 )
259 xl s wr i t e ( Tr a j e c t or i e s . xl s x , y t 3 , 1 , A8 )
260 xl s wr i t e ( Tr a j e c t or i e s . xl s x , y t 4 , 1 , A9 )
261
262 xl s wr i t e ( Regime . xl s x , Re L , 1 , A1 )
263 xl s wr i t e ( Regime . xl s x , Oh L, 1 , A2 )
Algorithm A.3: Fuel diffusivity calculations
64
1 %% Di f f u s i v i t y c a l c u l a t i o n s
2 funct i on [ D AB]= di f f us i v i t y c a l c
3 T=800;
4 P=70;
5 P=P100000;
6
7 %e t h a no l
8 si gma e =4. 53; %hard s phe r e c o l l i s i o n di a me t e r ( angst rom ) s o ur c e =Turns
An i n t r o t o c ombus t i on
9 edi vk e =362. 6; %Lennard J o ne s Energy / Po t e n t i a l ( K) s o ur c e =Turns An
i nt r o t o c ombus t i on
10 MWe=46; %mo l e c ul a r we i ght ( g / mol )
11
12 %i s o o c t a ne
13 T c i =543. 9; %c r i t i c a l temp s o ur c e =NIST ( K)
14 P c i =25. 7100000/101325; %c r i t i c a l pr e s s o ur c e =NIST ( atm)
15 si gma i =2. 44( T c i /P c i ) ( 1/3) ; %e s t i ma t e out o f Perry s Chem Handbook
16 edi vk i =0. 75 T c i ; %e s t i ma t e out o f Perry s Chem Handbook
17 MW i=114;
18
19 %n he pt a ne
20 T c n =540; %c r i t i c a l temp s o ur c e =NIST ( K)
21 P c n =27. 4100000/101325; %c r i t i c a l pr e s s o ur c e =NIST ( atm)
22 sigma n =2. 44( T c n/P c n ) ( 1/3) ; %e s t i ma t e out o f Perry s Chem Handbook
23 edi vk n =0. 75 T c n ; %e s t i ma t e out o f Perry s Chem Handbook
24 MWn=100;
25
26 %Toul e ne
27 T c t =590; %c r i t i c a l temp s o ur c e =NIST ( K)
28 P c t =41. 1100000/101325; %c r i t i c a l pr e s s o ur c e =NIST ( atm)
29 si gma t =2. 44( T c t /P c t ) ( 1/3) ; %e s t i ma t e out o f Perry s Chem Handbook
30 edi vk t =0. 75 T c t ; %e s t i ma t e out o f Perry s Chem Handbook
31 MW t=92;
32
33 %ni t r o g e n
34 sigma n2 =3. 798;
35 edi vk n2 =71. 4;
36 MW n2=28;
37
38
39 %c a l c s
40 T s t ar en2=T/( edi vk n2edi vk e ) 0 . 5 ;
41 T s t ar i n2=T/( edi vk n2 edi vk i ) 0 . 5 ;
42 T st ar nn2=T/( edi vk n2edi vk n ) 0 . 5 ;
43 T s t ar t n2=T/( edi vk n2 edi vk t ) 0 . 5 ;
44
45 O=[ 1. 06036 0. 1561 0. 193 0. 47635 1. 03587 1. 52996 1. 76474 3 . 8 9 4 1 1 ] ;%c o ns t a nt s
46 Omega D en2=(O( 1 ) /( T s t ar en2 ) (O( 2 ) ) ) +(O( 3 ) /exp(O( 4 ) T s t ar en2 ) ) + . . .
47 (O( 5 ) /exp(O( 6 ) T s t ar en2 ) ) +(O( 7 ) /exp(O( 8 ) T s t ar en2 ) ) ;
48 Omega D in2=(O( 1 ) /( T s t a r i n2 ) (O( 2 ) ) ) +(O( 3 ) /exp(O( 4 ) T s t a r i n2 ) ) + . . .
49 (O( 5 ) /exp(O( 6 ) T s t a r i n2 ) ) +(O( 7 ) /exp(O( 8 ) T s t a r i n2 ) ) ;
50 Omega D nn2=(O( 1 ) /( T st ar nn2 ) (O( 2 ) ) ) +(O( 3 ) /exp(O( 4 ) T st ar nn2 ) ) + . . .
51 (O( 5 ) /exp(O( 6 ) T st ar nn2 ) ) +(O( 7 ) /exp(O( 8 ) T st ar nn2 ) ) ;
52 Omega D tn2=(O( 1 ) /( T s t ar t n2 ) (O( 2 ) ) ) +(O( 3 ) /exp(O( 4 ) T s t ar t n2 ) ) + . . .
53 (O( 5 ) /exp(O( 6 ) T s t ar t n2 ) ) +(O( 7 ) /exp(O( 8 ) T s t ar t n2 ) ) ;
54
55 sigma en2 =( si gma e+sigma n2 ) /2;
56 si gma i n2 =( si gma i +sigma n2 ) /2;
57 sigma nn2 =( sigma n+sigma n2 ) /2;
58 si gma t n2 =( si gma t +sigma n2 ) /2;
59 MW en2=2((1/MWe) +(1/MW n2) ) ( 1 ) ;
60 MW in2=2((1/MW i ) +(1/MW n2) ) ( 1 ) ;
61 MW nn2=2((1/MWn) +(1/MW n2) ) ( 1 ) ;
62 MW tn2=2((1/MW t) +(1/MW n2) ) ( 1 ) ;
63 D en2 =( 0. 0266T ( 3/2) ) /(P(MW en2 0 . 5 ) ( sigma en2 2 ) Omega D en2 ) ;
64 D in2 =( 0. 0266T ( 3/2) ) /(P( MW in2 0 . 5 ) ( si gma i n2 2 ) Omega D in2 ) ;
65 D nn2 =( 0. 0266T ( 3/2) ) /(P(MW nn2 0 . 5 ) ( sigma nn2 2 ) Omega D nn2 ) ;
66 D tn2 =( 0. 0266T ( 3/2) ) /(P(MW tn2 0 . 5 ) ( si gma t n2 2 ) Omega D tn2 ) ;
67 D AB=[ D en2 , D in2 , D nn2 , D tn2 ] ;
68 end
65
A. CALCULATIONS
A.6 Pressure loss calculations
A.6.1 Orice plate
The data represented g. A.4 were extracted from [IPA, 1978] and extrapolated beyond
the range of the data on the basis of the ratio of the anticipated velocity to the highest
tabulated velocity. This ratio squared multiplied by the tabulated pressure loss was used
to approximate the higher velocity loss. Using a different density of air, the pressure loss
was estimated by using the ratio of the anticipated liquid density to the tabulated density
as a multiplier of the noted loss. As the pressure loss is higher as the Reynolds number
increases [Gan and Riffat, 1997], only the case where the mass ow rate of air reaches 60 g/s
was studied, providing an average velocity of 16.42 m/s.
0
2
4
6
8
10
0 2 4 6 8 10 12 14 16
p
[
b
a
r
]
v [m/s]
10%
15%
20%
26%
30%
40%
50%
Figure A.4: Pressure loss as a function of the velocity at = 17.015 kg/m
3
The respective value of pressure loss corresponding to v = 16.42 m/s represented g. A.5
page 67 where t using a least square tting algorithm via eq. (A.24) resulting in,
p = A
_
1
OA
_
B
(A.24)
= 4667.85
_
1
OA
_
2.91
(A.25)
A.6.2 Quartz tube
A.6.2.1 Friction factor
Any irregularity or roughness in the quartz tube affects the ow, particularly by increasing
the friction factor. In uid mechanics, a surface is characterised as being rough when the hills
of roughness protude out of the viscous sublayer. A surface is said to be hydrodynamically
smooth when the sublayer submerges the roughness element [Engel, 2005]. Even tough quartz
66
0
2
4
6
8
10
0 20 40 60 80 100
p
[
b
a
r
]
OA [%]
exp
+
+
+
+
+
+
+
+
eq. (A.25)
Figure A.5: Pressure loss as a function of the Open Area ratio at a velocity of 16.41 m/s
is generally considered to be hydrodynamically smooth, its relative roughness is in major
part responsible of the pressure loss.
Considering the quartz tube developed in section 3.1.1, since Re > 4000, the ow is
turbulent. Taking = 0.002 mm, the average roughness of quartz from [GMI, 2009], to avoid
any reading error, the friction factor was determine from the Colebrook equation following
eq. (A.26),
1
_
f
= 2 log
10
_

3.7D
+
2.51
Re
_
f
_
(A.26)
A.6.2.2 Newton-Raphson
The Colebrook equation was solved using the Newton-Raphson iterative method (see algo-
rithm A.4),
f
n+1
= f
n
F( f
n
)
F
( f
n
)
(A.27)
Rewriting the equation in terms of x : F(x) = 0 results in,
1
_
f
+ 2 log
10
_

3.7D
+
2.51
Re
_
f
_
= 0 (A.28)
Taking the derivative of the function F with respect to f ,
F
f
=
1
2
f
3
/2
_
_
_
_
1 +
5.02
log
10
_

3.7D
+
2.51
Re
f
_
Re
_
_
_
_
(A.29)
67
A. CALCULATIONS
Giving an initial value for f
0
= 0.01, the friction factor is determined to be f = 0.0183
resulting in a pressure loss per meter length of quartz of,
p
l
= f
v
2
2D
(A.30)
= 0.0266 bar/m (A.31)
Algorithm A.4: Friction factor and pressure loss
2
3 %Par ame t e r s f o r e s t i ma t i o n
4 pr ec i s i on =1. e 5 ;
5 maxi t er =300;
6 f 0 =1e 2 ;
7
8 %Di mensi ons (mm)
9 d=25;
10 l =1000;
11 e =0. 0025;
12 %Thermodynami c s t a t e ( g / s ) ( K) ( bar )
13 m ai r =60;
14 T ai r =1000;
15 P ai r =50;
16
17 %I d e a l gas l aw
18 rho=( P ai r 100000) /( 286. 9 T ai r ) ;
19 mu=18. 27e 6 ( ( 2 9 1 . 1 5 +1 2 0 ) /( T ai r +120) ) ( ( T ai r /291. 15) ( 3/2) ) ;
20 v=( 4( m ai r /1000) ) /( rhopi ( d/1000) 2 ) ;
21 Re=( 4( m ai r /1000) ) /( ( d/1000) mupi ) ;
22
23 %F r i c t i o n f a c t o r c a l c u l a t i o n
24 r es=pr ec i s i on ;
25 i =0;
26 while i < maxi t er && abs ( r es ) >= pr ec i s i on
27 f = 1. 0/ sqr t ( f 0 ) + 2. 0 log10 ( e /( 3. 7d) + 2. 51/( Re sqr t ( f 0 ) ) ) ;
28 devf =( 1/2) ( f 0 ( 3 /2 ) ) ( 1 +( ( 5 . 0 2 ) /( log10 ( e /( 3. 7d) + 2. 51/( Re sqr t ( f 0 ) ) ) Re ) ) ) ;
29 r es=f /devf ;
30 f 0=f0 r es ;
31 i =i +1;
32 end
33
34 %Pr e s s ur e l o s s pe r me t e r l e ngt h
35 Del taP=f 0 ( l /(d) ) ( rhov 2/2) 1e 2 ;
36
37 %Ve l o c i t y p r o f i l e c a l c u l a t i o n s
38 %Power l aw c o e f f i c i e n t
39 n=f 0 ( 1 /2 ) ;
40 %Maximale v e l o c i t y
41 Uc=( ( n+1) ( ( 2n) +1) ) /( 2( n 2 ) ) v ;
42
43 %Draw t he p r o f i l e
44 t = 0 : 0 . 0 0 1 : ( d/2) ;
45 y =( 1 ( t /(d/2) ) ) . ( 1 /n) Uc ;
46 % f i g u r e ( 1 )
47 % hFi g = f i g u r e ( 1 ) ;
48 % s e t ( gc f , Pape r Pos i t i onMode , aut o )
49 % s e t ( hFi g , Po s i t i o n , [ 250 150 1000 400] )
50 % s ub p l o t ( 1 , 2 , 1 ) ;
51 Vel oci t y = pl ot ( t , y) ;
52 set ( Vel oci t y , Linewidth , 2 , Li neSt yl e , , Color , r )
53 l i ne ( XData , [ 0 d/2] , YData , [ v v ] , Li neSt yl e , , LineWidth , 2 , Color , m ) ;
54 l i ne ( XData , [ d/2 d/2] , YData , [ 0 10] , Li neSt yl e , , LineWidth , 1 , Color , b ) ;
55 xl abel ( Radius [mm] ) ;
56 yl abel ( Vel oci t y [m/s ] ) ;
57 % s ub p l o t ( 1 , 2 , 2 ) ;
58 % l i n e ( XData , [ 0 1] , YData , [ Del t aP Del t aP ] , Li ne St yl e , : , . . .
59 % Li neWi dth , 2 , Col or , b ) ;
60 % y l a b e l ( Pr e s s ur e l o s s [ mbar ] ) ;
61 % t e x t ( 0 . 2 , Del taP 0 . 1 , num2str ( Del t aP ) ) ;
68
Algorithm A.5: Summary of equations for perforated plate design
1 %% Convergi ng no z z l e and p e r f o r a t e d p l a t e c a l c u l a t i o n s
3
4 %Di mensi ons
5 D i nl et =16. 34;
6 Rp02=120;
7 s =1. 5;
8 Rat i o =1/20;
9 N i nj n2 =12;
10 N i nj a i r =21;
11 d i n j a i r =1. 75;
12 d n2 i nl e t =1;
13 si gma e=Rp02/s ;
14
15 %I n i t i a l c o nd i t i o ns
16 %Ni t r oge n
17 m n2=0. 9932;
18 T n2 =550;
19 R n2 =296. 8;
20 Gamma n2=1. 40;
21 Cp n2 =1100. 2698549;
22 %Ai r
23 T ai r =1000;
24 P ai r =50;
25 R ai r =286. 9;
26 Gamma air =1. 40;
27 Cp ai r =1145. 833;
28
29 i =0;
30 r e s ul t s =zeros ( 25 , 2) ;
31
32 f or m ai r =[ 60 , 12]
33 i =i +1;
34 %I n l e t s t a g na t i o n p r e s s ur e f o r c ho c k e d f l o w
35 P 0i =P ai r /( ( 2/( Gamma n2+1) ) ( Gamma n2/(Gamma n2 1 ) ) ) ;
36 P 0 =100;
37 %I d e a l gas l aw
38 r ho ai r =( P ai r 100000) /( 286. 9 T ai r ) ;
39 rho n2 =( P 0 100000) /( 296. 8039 T n2 ) ;
40 mu air =18. 27e 6 ( ( 2 9 1 . 1 5 +1 2 0 ) /( T ai r +120) ) ( ( T ai r /291. 15) ( 3/2) ) ;
41 mu n2=17. 81e 6 ( ( 3 0 0 . 5 5 +1 1 1 ) /( T n2 +111) ) ( ( T n2 /300. 55) ( 3/2) ) ;
42 %Flow f unc t i o n
43 F=(Gamma n2/( sqr t ( Gamma n2 1 ) ) ) ( 2/(Gamma n2+1) ) ( ( Gamma n2+1) /( 2(Gamma n2 1 ) ) ) ;
44 %Area o f ni t r o g e n f o r 1g / s o f ni t r o g e n
45 A n2=1000000( m n2/1000) /( ( F( P 0 100000) ) /( sqr t ( Cp n2T n2 ) ) ) ;
46 %Ni t r oge n i n j e c t o r di a me t e r
47 d i nj n2 =( ( sqr t ( ( 4 A n2 ) /( N i nj n2 pi ) ) ) 10) /10;
48 %d=s q r t ( ( m n2 / 1000) / ( ( P 0 100000) s q r t ( Gamma n2 / ( R n2T n2 ) ) ( 2 / ( Gamma n2+1) ) ( (
Gamma n2+1) / ( 2 ( Gamma n2 1 ) ) ) ) ( 4 / ( pi N i nj n2 ) ) ) 10001000
49 %Maximum t h i c k n e s s t o d r i l l
50 t max =( d i nj n2/Rat i o ) /s ;
51 %Ve l o c i t y o f c ho c k e d ni t r o g e n
52 V i nj n2 =( sqr t ( Gamma n2R n2T n2 ) ) ;
53 %Open a r e a o f a i r i n j e c t o r
54 OA air =100( N i nj a i r d i n j a i r 2 ) /( D i nl et 2 ) ;
55 %Pi t c h o f h o l e s
56 c=sqr t ( ( ( d i n j a i r 2 ) 78. 54) /( OA air ) ) ;
57 %Area o f a i r i n j e c t o r s
58 A ai r=N i nj a i r ( d i n j a i r 2 ) pi /4;
59 %Ve l o c i t y o f a i r
60 V i nj a i r =( ( m ai r /1000) ) /( r ho ai r ( A ai r 1e 6 ) ) ;
61 %Ve l o c i t y r a t i o
62 V r at i o=V i nj n2/V i nj a i r ;
63 %Pr e s s ur e drop
64 i f m ai r ==60
65 P l os s =4667. 85( 1/OA air ) ( 2 . 9 1 ) ;
66 el se
67 P l os s =126. 411( 1/OA air ) ( 2 . 8 1 5 3 ) ;
68 end
69
70 %Re ynol ds number
71 Re i nj a i r =( r ho ai r V i nj a i r d i n j a i r ) /( mu air ) ;
69
A. CALCULATIONS
72 Re i nj n2 =( rho n2 V i nj n2 d i nj n2 ) /(mu n2) ;
73 %Tur bul e nc e l e ngt h s c a l e
74 Le i nj a i r =0. 07 d i n j a i r ;
75 Le i nj n2 =0. 07 d i nj n2 ;
76 %Tur bul e nc e i n t e n s i t y
77 I t i n j a i r =0. 16( Re i nj a i r ) ( 1 /8 ) ;
78 I t i n j n 2 =0. 16( Re i nj n2 ) ( 1 /8 ) ;
79 %Momentum f l ux r a t i o
80 J =sqr t ( ( rho n2 ( V i nj n2 2 ) ) /( r ho ai r ( V i nj a i r 2 ) ) ) ;
81 %E f f e c t i v e v e l o c i t y r a t i o
82 Ref f =sqr t ( rho n2/r ho ai r ) ( V i nj n2/V i nj a i r ) ;
83 % %Momentum f l ux r a t i o
84 % J =Re f f 2 ;
85
86 r e s ul t s ( 1 , i ) =r ho ai r ;
87 r e s ul t s ( 2 , i ) =rho n2 ;
88 r e s ul t s ( 3 , i ) =mu air 1000000;
89 r e s ul t s ( 4 , i ) =mu n21000000;
90 r e s ul t s ( 5 , i ) =P 0 ;
91 r e s ul t s ( 6 , i ) =t max ;
92 r e s ul t s ( 7 , i ) =c ;
93 r e s ul t s ( 8 , i ) =d i nj n2 ;
94 r e s ul t s ( 9 , i ) =d i n j a i r ;
95 r e s ul t s ( 10 , i ) =A n2 ;
96 r e s ul t s ( 11 , i ) =A ai r ;
97 r e s ul t s ( 12 , i ) =N i nj n2 ;
98 r e s ul t s ( 13 , i ) =N i nj a i r ;
99 r e s ul t s ( 14 , i ) =V i nj n2 ;
100 r e s ul t s ( 15 , i ) =V i nj a i r ;
101 r e s ul t s ( 16 , i ) =V r at i o ;
102 r e s ul t s ( 17 , i ) =OA air ;
103 r e s ul t s ( 18 , i ) =P l os s ;
104 r e s ul t s ( 19 , i ) =J ;
105 r e s ul t s ( 20 , i ) =Re i nj a i r ;
106 r e s ul t s ( 21 , i ) =Re i nj n2 ;
107 r e s ul t s ( 22 , i ) =Le i nj a i r ;
108 r e s ul t s ( 23 , i ) =Le i nj n2 ;
109 r e s ul t s ( 24 , i ) = I t i n j a i r ;
110 r e s ul t s ( 25 , i ) =I t i n j n 2 ;
111
112 end
113
114 di s pt abl e ( r es ul t s , 60 g/s | 12 g/s , Densi ty of a i r ( kg/m3) | Densi ty of n2 ( kg/m3) | Dynamic
vi s c os i t y of a i r ( 1 0 6 Pa . s ) | Dynamic vi s c os i t y of n2 ( 1 0 6 Pa . s ) | Upstream pressure ( bar
) | Maximum t hi cknes s f or l a s e r d r i l l (mm) | Pi t ch of hol es (mm) | Diameter of N2 i nj e c t o r (mm
) | Diameter of a i r i nj e c t o r (mm) | Area of N2 (mm 2 ) | Area of a i r (mm 2 ) | Number of N2
i nj e c t o r ( ) | Number of a i r i nj e c t o r ( ) | Vel oci t y of N2 (m/s ) | Vel oci t y of a i r | Vel oci t y
r a t i o ( ) | Open area of a i r (%) | Pressure drop ( bar ) | Momentum f l ux r a t i o ( ) | Re a i r j e t
( ) | Re n2 j e t ( ) | Lt a i r j e t (mm) | Lt n2 j e t (mm) | I t a i r j e t ( ) | I t n2 j e t ( ) ) ;
70
A.7 Thermal-Stress analysis
A.7 Thermal-Stress analysis
Algorithm A.6: Abaqus inp le for thermal-stress analysis
1 HEADING
2 Heating t he o r i f i c e pl at e and appl yi ng t he pressure
3 Uni t s (mm, N, MPa, K)
4
5 par amet r es
6
7 PARAMETER
8 T ai r = 1000.
9 P ai r = 5.
10 P ni t rogen = 10.
11
12 pa r t model l i ng
13
14 NODE, NSET=INJECTOR
15 INCLUDE, INPUT=Nodes . t x t
16 ELEMENT, TYPE=C3D4T, ELSET=INJECTOR
17 INCLUDE, INPUT=Elements . t x t
18 INCLUDE, INPUT=Set s . t x t
19
20 el em c ont r ol
21
22 SECTION CONTROLS,NAME=EC 1 , SECOND ORDER ACCURACY=YES
23 1 . , 1 . , 1 .
24
25 mat er i au
26
27 SOLID SECTION, ELSET=INJECTOR, CONTROLS=EC 1 , MATERIAL=SS253MA
28 MATERIAL,NAME=SS253MA
29 Densi ty
30 7. 8 e 0 9 ,
31 El a s t i c
32 200000. , 0. 31 , 293. 15
33 155000. , 0. 31 , 873. 15
34 135000. , 0. 31 , 1073. 15
35 120000. , 0. 31 , 1273. 15
36 Expansion
37 18. 5 e 0 6 , 873. 15
38 19e 0 6 , 1073. 15
39 19. 5 e 0 6 , 1273. 15
40 Spe c i f i c Heat
41 500. , 293. 15
42 600. , 873. 15
43 630. , 1073. 15
44 660. , 1273. 15
45 Conduct i vi t y
46 15. , 293. 15
47 22. 5 , 873. 15
48 25. 5 , 1073. 15
49 29. , 1273. 15
50
51 i n i t i a l c ondi t i ons
52
53 INITIAL CONDITION, TYPE=TEMP
54 I nj e c t or , 2 9 3. 1 5
55
56 boundary c ondi t i ons
57
58 BOUNDARY
59 SymX,XSYMM
60 SymZ,ZSYMM
61
62 t emper at ur e
63
64 STEP ,NAME=Temp
65 COUPLED TEMPERATURE DISPLACEMENT, CREEP=none , STEADY STATE
66 1 . , 1 . , 1e 0 5 , 1 .
67 BOUNDARY
68 I nj e c t or , 11 , 11 , <T ai r >
71
A. CALCULATIONS
69 END STEP
70
71 pr e s s ur e
72
73 STEP ,NAME=Pressure
74 COUPLED TEMPERATURE DISPLACEMENT, CREEP=none , STEADY STATE
75 1 . , 1 . , 1e 0 5 , 1 .
76 BOUNDARY, FIXED
77 I nj e c t or , 11 , 11
78 Li ai son , 1 , 3
79 DSLOAD
80 P50bar , P,<P ai r >
81 P100bar , P,<P ni t rogen>
82 END STEP
72
APPENDIX B
Drawings
73
B. DRAWINGS
B.1 Detailed drawings of the mixing section
B
DETAIL B
Cylinder
Pipe flange
Heater
Insulation
Quartz tube
Diffuser
Orifice plate
Injector
1/4 NPT
Centering flange
Figure B.1: Details and parts name of the mixing section
74
B.2 Details of the parts contained within the injector
B.2 Details of the parts contained within the injector
5
)

Q
u
a
r
t
z

t
u
b
e
4
)

D
i
f
f
u
s
e
r
2
)

1
/
4

N
P
T

e
l
b
o
w
7
)

O
r
i
f
i
c
e

p
l
a
t
e
8
)

I
n
j
e
c
t
o
r
3
)

C
e
n
t
e
r
i
n
g

f
l
a
n
g
e
9
)

C
H
C

M
8

(
6
x
)
6
)

M
e
t
a
l

s
e
a
l

(
2
x
)
1
)

S
h
e
a
r

p
i
n
2
1
3
4
5
6
7
8
9
1
0
1
1
1
2
1
0
)

N
2

i
n
l
e
t
1
1
)

A
i
r

o
r
i
f
i
c
e
1
2
)

N
2

o
r
i
f
i
c
e
Figure B.2: Details of the injection
75
B. DRAWINGS
B.3 Main dimensions of the orice plate

1
.
5
0

0
.
0
8

AA
BB
2 4 f 7

1
0

1 9 . 7 5 H 8
1 6 . 3 4

1
.
2
5

S
E
C
T
I
O
N

A
-
A

R
a

<

0
.
6

1

R
0
.
2
5

R
0
.
2
5

CC
S
E
C
T
I
O
N

B
-
B

S
E
C
T
I
O
N

C
-
C

Figure B.3: Main dimensions of the orice plate
76
APPENDIX C
CFD analysis process
77
C. CFD ANALYSIS PROCESS
C.1 Details of the CFD domain
2
3
.
7

m
m
1 . 5 8 m m
1
.
5
8

m
m
3
.
5
0

m
m
T
A
i
r
A
i
r
v
A
i
r
c
N
T
N
v
N
c
N
}
p
}
1
.
7
5

m
m
S
y
m
m
e
t
r
y
}
x
y
z
Figure C.1: Dimensions and variables of nitrogen nozzle and air injector
(N
2
78
C.2 Computational mesh
C.2 Computational mesh
Figure C.2: 452000 Tetrahedral element constituting the mesh for the turbulent ow
equations
Figure C.3: 324000 Tetrahedral element constituting the mesh for the mass transport
equations
79
C.3 Smith et al. numerical results
C.3.1 Side view concentration
(a) Comsol simulation at r = 10
92 S. H. Smith and M. G. Mungal
(a) r =10
(b) r =15
(c) r =20
(d) r =25
rd
4rd
rd
4rd
rd
4rd
rd
4rd
0, 0.1, 0.4, 1.0, 2.0, 3.5, 4.0, 6.0, 12, 24, 40 0, 0.1, 0.2, 0.4, 1, 1.6, 2, 3, 6, 12, 24, 40
0, 0.07, 0.15, 0.35, 1, 1.6, 2, 3, 6, 12, 24, 40 0, 0.1, 0.2, 0.4, 1.0, 1.6, 2.0, 3.0, 6.0, 12, 24, 40
Figure 6. Side-view ensemble-averaged concentration elds for (a) r = 10, (b) r = 15, (c) r = 20,
and (d) r = 25. Re
j
= 16 600 and image frame is 5 rd by 4 rd in all cases. Contour levels are given
below each image in percent jet uid concentration.
4. Jet trajectory and structure
The instantaneous images and the ensemble average acquired for each data set are
used to obtain trajectory, structure and scaling data. These results are presented in
this section.
4.1. Trajectory and scaling of physical dimensions
The jet trajectory presented here is dened to be the locus of points in the z = 0
plane at which the maximum concentration value occurs in a line perpendicular
to the local jet direction. Thus this trajectory is based upon local maximum mean
concentration, and not upon velocity measurements. Kamotani & Greber (1972)
and Haniu & Ramaprian (1989) show that the trajectory based on maximum local
velocity penetrates 510% deeper (+y) into the ow than the corresponding scalar
concentration trajectory.
Trajectory data are obtained from the ensemble-averaged contour plots of the side-
view images shown in gure 6, where each average is obtained from 400 instantaneous
images acquired at the same tunnel run conditions. Each image is shown in a frame
5 rd wide and 4 rd high.
Trajectory data are displayed in gure 7 for r = 5 to r = 25 using the rd = 50 mm
data. The x- and y-coordinates in the trajectory plot are normalized by the length
(b) Smith experiment at r = 10
(c) Comsol simulation at r = 15
(a) r =10
(b) r =15
(c) r =20
(d) r =25
rd
4rd
rd
4rd
rd
4rd
rd
4rd
0, 0.1, 0.4, 1.0, 2.0, 3.5, 4.0, 6.0, 12, 24, 40 0, 0.1, 0.2, 0.4, 1, 1.6, 2, 3, 6, 12, 24, 40
0, 0.07, 0.15, 0.35, 1, 1.6, 2, 3, 6, 12, 24, 40 0, 0.1, 0.2, 0.4, 1.0, 1.6, 2.0, 3.0, 6.0, 12, 24, 40
and (d) r = 25. Re
j
this section.
(d) Smith experiment at r = 15
(e) Comsol simulation at r = 20
(a) r =10
(b) r =15
(c) r =20
(d) r =25
rd
4rd
rd
4rd
rd
4rd
rd
4rd
0, 0.1, 0.4, 1.0, 2.0, 3.5, 4.0, 6.0, 12, 24, 40 0, 0.1, 0.2, 0.4, 1, 1.6, 2, 3, 6, 12, 24, 40
0, 0.07, 0.15, 0.35, 1, 1.6, 2, 3, 6, 12, 24, 40 0, 0.1, 0.2, 0.4, 1.0, 1.6, 2.0, 3.0, 6.0, 12, 24, 40
and (d) r = 25. Re
j
this section.
(f) Smith experiment at r = 20
Figure C.4: Side-view averaged concentration
Re
j
= 16 600 - image frame 5Rd 4Rd
c = 0, 0.1, 0.2, 0.4, 1, 1.6, 2, 3, 6, 12, 24, 40 for gs. C.4a, C.4b, C.4e and C.4f
c = 0, 0.07, 0.15, 0.35, 1, 1.6, 2, 3, 6, 12, 24, 40 for gs. C.4c and C.4d
80
C.3 Smith et al. numerical results
C.3.2 Cross sectional concentration
(a) Comsol simulation
Mixing in the jet in crossow 95
Re
j
=33000
2rd by 2.5rd
4.7% max value
Re
j
=33000
2rd by 2.5rd
11.8% max value
Re
j
=33000
2.5rd by 3.0rd
8.0% max value
Re
j
=16600
3.0rd by 4.0rd
4.8% max value
Re
j
=33000
2.5rd by 3.0rd
3.0% max value
Re
j
=16000
3.0rd by 4.0rd
2.7% max value
(a) r =10 (b) r =10 (c) r =10
(d) r =20 (e) r =20 ( f ) r =20
rd 2rd 4rd
rd 2rd 4rd
0, 1.5, 3, 4.5, 6, 7.5, 9, 10.5 0, 1, 2, 3, 4, 5, 6, 7 0, 0.75, 1.5, 2.2, 3, 3.75, 4.5
0, 0.3, 0.8, 1.5, 2.25, 3, 3.75, 4.5 0, 0.16, 0.5, 1, 1.5, 2, 2.5, 2.75 0, 0.1, 0.5, 1, 1.5, 2, 2.5
Figure 9. Ensemble-averaged end-view concentration elds for x = rd, 2rd and 4rd. Contour levels
are listed below each case, given in % concentration of initial jet uid. Re
j
, frame size and maximum
concentration are given for each case. (ac) r = 10; (df ) r = 20.
in the z > 0 region is twice that of the z < 0 region. Images (d) and (e) from gure
9 are from the same tunnel conditions. In this case, the asymmetry does not develop
until after x = rd (although very slight asymmetry is seen in gure 9d).
A literature review reveals a growing body of experimental work where the average
concentration prole is asymmetric about the z = 0 plane. Kamotani & Greber
(1972) show temperature proles from an r = 7 jet at distances of 3 d, 15 d and 70 d
downstream of the jet exit. The 3 d average is symmetric, while the 15 d and 70 d
averages are not. Asymmetries are also seen in the work of Ei (1996), McCann &
Bowersox (1996) and Liscinsky, True & Holdeman (1996). The only author to discuss
asymmetry is Kuzo (1995), who presents end-view particle image velocimetry results,
and shows that asymmetry occurs below a cut-o Reynolds number. The overall
ndings of several researchers, except Kuzo (1995), point to increasing asymmetry
with increasing r and increasing distance downstream.
This body of evidence is not large because often symmetry is assumed. Computa-
tional investigations employ boundary conditions and grids that cover only half the
ow eld (Kim & Benson 1992; Sykes et al. 1986), and laboratory eorts display only
(b) Smith experiment
Figure C.5: Cross sectional averaged concentration contour plot at r = 10
Distance: x = 4rd plot on 7 levels - symmetry applied numerically
(a) Comsol simulation
Mixing in the jet in crossow 95
Re
j
=33000
2rd by 2.5rd
4.7% max value
Re
j
=33000
2rd by 2.5rd
11.8% max value
Re
j
=33000
2.5rd by 3.0rd
8.0% max value
Re
j
=16600
3.0rd by 4.0rd
4.8% max value
Re
j
=33000
2.5rd by 3.0rd
3.0% max value
Re
j
=16000
3.0rd by 4.0rd
2.7% max value
(a) r =10 (b) r =10 (c) r =10
(d) r =20 (e) r =20 ( f ) r =20
rd 2rd 4rd
rd 2rd 4rd
0, 1.5, 3, 4.5, 6, 7.5, 9, 10.5 0, 1, 2, 3, 4, 5, 6, 7 0, 0.75, 1.5, 2.2, 3, 3.75, 4.5
0, 0.3, 0.8, 1.5, 2.25, 3, 3.75, 4.5 0, 0.16, 0.5, 1, 1.5, 2, 2.5, 2.75 0, 0.1, 0.5, 1, 1.5, 2, 2.5
Figure 9. Ensemble-averaged end-view concentration elds for x = rd, 2rd and 4rd. Contour levels
are listed below each case, given in % concentration of initial jet uid. Re
j
, frame size and maximum
concentration are given for each case. (ac) r = 10; (df ) r = 20.
in the z > 0 region is twice that of the z < 0 region. Images (d) and (e) from gure
9 are from the same tunnel conditions. In this case, the asymmetry does not develop
until after x = rd (although very slight asymmetry is seen in gure 9d).
A literature review reveals a growing body of experimental work where the average
concentration prole is asymmetric about the z = 0 plane. Kamotani & Greber
(1972) show temperature proles from an r = 7 jet at distances of 3 d, 15 d and 70 d
downstream of the jet exit. The 3 d average is symmetric, while the 15 d and 70 d
averages are not. Asymmetries are also seen in the work of Ei (1996), McCann &
Bowersox (1996) and Liscinsky, True & Holdeman (1996). The only author to discuss
asymmetry is Kuzo (1995), who presents end-view particle image velocimetry results,
and shows that asymmetry occurs below a cut-o Reynolds number. The overall
ndings of several researchers, except Kuzo (1995), point to increasing asymmetry
with increasing r and increasing distance downstream.
This body of evidence is not large because often symmetry is assumed. Computa-
tional investigations employ boundary conditions and grids that cover only half the
ow eld (Kim & Benson 1992; Sykes et al. 1986), and laboratory eorts display only
(b) Smith experiment
Figure C.6: Cross sectional averaged concentration contour plot at r = 20
Distance: x = 4rd plot on 7 levels - symmetry applied numerically
81
C.4 CFD results
C.4.1 Air mass ow rate: 12 g/s
Figure C.7: Isometric view of the velocity trajectory of both N
2
and Airjet [m/s]
color plotted from 0 to 14 m/s to visualise both jet
Figure C.8: Isometric view of the normalised concentration [mol/m
3
]
25 slides - c
fully mixed
= 40.97 10
3
mol/m
3
82
C.4 CFD results
C.4.2 Air mass ow rate: 60 g/s
Figure C.9: Isometric view of the velocity trajectory of both N
2
and Airjet [m/s]
color plotted from 0 to 65 m/s to visualise both jet
Figure C.10: Isometric view of the normalised concentration [mol/m
3
]
25 slides - c
fully mixed
= 13.52 10
3
mol/m
3
83
C.4.3 Cross sectional nitrogen/air axis velocity proles
Figure C.11: Proles of mean cross sectional velocity in array plot at 12 g/s
Figure C.12: Proles of mean cross sectional velocity in array plot at 60 g/s
84
C.4 CFD results
C.4.4 Turbulent kinetic energy
Figure C.13: Volume plot of the high turbulent kinetic energy [m
2
/s
2
]
m
Air
= 60 g/s - colour plot from 70 to 1600 m
2
/s
2
Figure C.14: Volume plot of the low turbulent kinetic energy [m
2
/s
2
]
m
Air
= 60 g/s - colour plot from 20 to 70 m
2
/s
2
85
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91
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A Plug Flow Reactor For Studying Fuel Autoignition Chemistry at Pressures of Up To 50 Bar

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A Plug Flow Reactor For Studying Fuel Autoignition Chemistry at Pressures of Up To 50 Bar

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chemistry at pressures of up to 50 bar

= 293.15 K, the temperature T

while the minimum stress is the radial

= 50 bar in the quartz tube and the specic heat ratio of

, the mass ow rate reaches a maximum value

Figure 4.5: Average Stress to Rupture of Stainless Steel 253 MA

Figure A.1: Consumption rates of iso-octane at T = 1000 K

Figure A.2: Consumption rates of n-heptane at T = 1000 K

Figure A.3: Consumption rates of ethanol at T = 1000 K

are the mass fractions of fuel at the

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