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Lecture 5:

Species Transport Model


15.0 Release

Advanced Combustion Modeling

1 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Outline
Diffusion flame & premixed flames
Introduction & background
Species transport
Properties & material
Eddy dissipation Model
Theory
Model set up and solution strategies
Reacting channel model
Detailed chemistry models
Laminar, EDC and PDF transport
Chemistry acceleration tools

2 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Non-premixed Vs Premixed Combustion
Fuel
Non-Premixed Combustion Combustion chamber
Separate streams for Fuel and oxidizer Oxidizer Non-Premixed
Convection or diffusion of reactants from either side
into a flame sheet Fuel
Turbulent eddies distort the laminar flame shape and Combustion chamber
+ Premixed
enhance mixing
May be simplified to a mixing problem Oxidizer

Premixed combustion
Fuel and oxidizer are already mixed at the molecular
level prior to ignition
Flame propagation from hot products to cold reactants
Rate of propagation (flame speed) depends on the
internal flame structure
Turbulence distorts the laminar flame shape and thus
accelerates flame propagation
Non-Premixed Premixed
3 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Turbulent Reacting Flows
Most of the engineering reacting problems are turbulent
IC Engines, gas turbines, boilers, furnaces, rocket engines..
Modeling challenges
Accurately represent three interconnected phenomena
Inhomogeneous turbulent flow
The chemistry of combustion
Turbulent fluctuations of temperature, species and density
Approaches
Direct Numerical Solution (DNS)
Most accurate approach
Not possible because of wide range of time and length scales involved
So far, DNS efforts are limited to laboratory flames for research purpose
Mean flow closure Reynolds Average Navier-Stokes (RANS)
Most commonly used for practical purposes
Large Eddy Simulation (LES)
Stands in between DNS and RANS
Larger energy scales are resolved and sub-grid energy scales are modeled
Hybrid models (DES, SAS or ELES)
4 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Turbulent Reacting Flows (Cont)
Favre averaged species equation for turbulent reacting flows

+ = " " +

Involves additional term combining velocity and species fluctuations


Requires modeling
is mean source from chemical reactions
Coupled with temperature
Can fluctuate significantly about its mean value if evaluated from mean
temperature as ()
This term is considered to be the main challenge while using moment methods in
turbulent combustion
Therefore, alternate closures are suggested in literature
Turbulent combustion models
5 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Modeling Turbulent Reacting Flows
Simplify the chemistry
Use finite rate/eddy dissipation approach
Considers global chemical reaction mechanisms
Decouple chemistry from flow
Use mixture fraction approach
Equilibrium chemistry PDF model
Laminar flamelet model
Progress variable (premixed model)
Mixture fraction and progress variable (partially premixed model)
Model detailed chemistry (stiff chemistry)
CPU intensive
Typically requires use of very small time steps to achieve numerical stability
and convergence
Can be impractical
Use of the stiff chemistry solver will allow larger time steps to be used
6 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Reacting Flow Models in Fluent 15.0
Flow Configuration
Non-Premixed Partially Premixed
Premixed Combustion
Combustion Combustion
Finite Rate/Eddy Dissipation Model (Species Transport)

Non-Premixed Equilibrium Partially Premixed Model


Premixed Combustion
Fast Chemistry Model Reaction Progress Variable
Model
Closures +
Mixture Fraction
Chemistry

Reaction Progress Mixture Fraction


Variable
Steady Laminar Flamelet Model
Finite Chemistry Flamelet Generated Manifold Model (Premixed/Diffusion)
Closures Unsteady Laminar Flamelet Model
Finite Rate Laminar Finite Rate Model
Chemistry Eddy-Dissipation Concept (EDC) Model
Models Composition PDF Transport Model

7 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Species Transport Model
Properties & Materials 15.0 Release

Advanced Combustion Modeling

8 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Setting-up Mixture and Properties
Mixture of reacting species is
defined as type Mixture
Required species can be included as a Mixture material name
part of mixture
Species included in a
Transport equations are solved for mixture
(N-1) species
Maximum 500 species can be
included
Species in a mixture are defined as
type Fluid Parent mixture
Three types of species
Gaseous
Site Mixture properties
CVD application Fluid properties
Solid
e.g. Solid carbon

9 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Mixture Material Properties
Density
Incompressible ideal gas (default)
Ideal gas law with constant operating pressure
Thus, density as a function of temperature only
Ideal gas
Density as a function of temperature and pressure both
Real gas equation of state
Thumb rule: Use when P/Pc > 1 and T/Tc < 2
P Pressure, T Temperature, Pc Critical pressure, Tc Critical temperature
Redlich-Kwong (RK), Aungier-Redlich-Kwong (ARK), Soave- Redlich-Kwong (SRK), Peng-
Robinson (PR) equation of states are available
Volume weighted mixing law
Density of liquid mixtures should be defined as volume weighted mixing law
User defined
DEFINE_PROPERTY UDF
Need to specify speed of sound
10 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Mixture Material Properties (cont)
Specific heat
Mixing law (recommended option for reacting flow cases)
Constant, Piecewise-linear, Piecewise-polynomial, Polynomial
User defined

Thermal conductivity and Viscosity


Several options are available
Constant is recommended for highly turbulent flow

Absorption coefficient
If radiation is included
Constant; Piecewise-linear; Piecewise-polynomial; Polynomial; various WSGGM options
WSGGM-domain-based is recommended

Mass Diffusivity
Dilute approximation (recommended for highly turbulent flow)
Multi-component
Unity Le diffusivity option

11 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Species (Fluid) Material Properties
Specific heat
Constant (default)
Piecewise-linear
Piecewise-polynomial
Polynomial
Thermal conductivity and viscosity
Constant (default)
Piecewise-linear
Piecewise-polynomial
Polynomial
Diffusivity
Kinetic theory (L-J parameters)
Dij coefficient

12 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Eddy Dissipation Model
15.0 Release

Advanced Combustion Modeling

13 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Eddy Dissipation Model
Remove the influence of chemistry
A good assumption for fast reacting fuels (Da >> 1)
Most of the useful fuels are fast burning
D Brian Spalding (1971) suggested eddy break-up (EBU) model
Introduced eddy lifetime, k/
Bjorn F Magnussen and B. H. Hjertager (1976) adapted EBU and
generalized it for non-premixed and partially premixed combustion
Eddy dissipation model (EDM)

D. B. Spalding, Chemical Eng. Sci. 26-1 (1971), 95-107


B. F. Magnussen and B. H. Hjertager, 16th Symposium (Int.) on Combustion (1976) p. 719
14 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Eddy Dissipation Model (Cont)
Reaction is mixing limited
Chemistry is described by a global reaction mechanism
1 or 2 steps
Reaction rate is governed by large-eddy mixing time scale
Eddy break-up (EBU) or turbulence time scale, k/
Rate of production of a species, i due to reaction, r
= () , ()

() =


() =

A and B are constants A = 4.0 and B = 0.5 suggested by Magnussen


Works fine for most of the problems
Sometimes needs tuning to get required temperature distribution
The rates are not function of temperature

15 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Eddy Dissipation Model (Cont)
Remove the influence of chemistry (Da >> 1)
Rates are mixing limited and depend on
Turbulence time scale
Reactants/Products mass fractions
Model constants
Advantages
Simple and physically based
Applicable to every flow configuration
Disadvantages
Rates are temperature independent
React towards complete products
Cannot capture detailed chemistry effects
Does not predict intermediate species and dissociation effects
Temperature over predicted
Model constants require sometimes calibration

16 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Finite Rate/Eddy Dissipation Model
The source term for species i is the sum of sources in all participating
reactions
NR
Ri M i R

i, k
k 1

The rate of production or consumption of species i in reaction k, Rik


Computed from both
Arrhenius rate (kinetics)

Reaction rate, =

A Pre exponential factor
Ea Activation energy
Cf and Cox Concentrations
The eddy breakup rate (mixing dependent rate)
Smaller of these two is used to calculate production or consumption
17 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Model Set-up
Switch on turbulence model
Switch on species transport model
Enable volumetric reaction
Select eddy dissipation model
Mixture materials
Some default reacting mixture materials
are available
Can be customized
Material properties
Mixture
Species, reactions, density, transport
properties
Individual species
Specific heat, molecular weight,
standard state enthalpy and entropy
Set up boundary conditions
Species mass/mole fraction

18 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Some Tips & Tricks
Fluent solves for (N-1) included species
Keep the species with abundant mass fraction as the last species
Use temperature dependent specific heat for included species
To avoid unrealistic high temperature field
Global reaction mechanisms
Dissociated species are neglected. In high-temperature flames, may cause the temperature to be over-predicted
IFRF Cp polynomials (Rose and Cooper, 1977) give more realistic temperature field
RP var for some common species like CH4, CO2, CO, H2O, O2 , N2
(set-ifrf-cp-polynomials methane-air)
If radiation model is employed
Absorption coefficient for mixture as WSGGM-domain-based
For better convergence
Start with non-reacting flow (disable reactions)
Patch small values for product species mass fractions in the flame region
Also patch higher temperature (>1500 K) for finite rate/eddy dissipation model
Run reacting flow calculation with lower species and energy with under-relaxation factors (URF) ~ 0.9 in the beginning without radiation
Final solution with species and energy URFs of 1 and radiation included
19 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Species Reports
report/species-mass-flow
Print list of species mass flow rate at inlets
and outlets
Available after performing 1 iteration

These options are more accurate than


surface integrals at boundary zones since
no interpolation is used.
Report Fluxes

20 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Characteristic Time Scale Model-Relax to equilibrium
Extension of the Eddy Dissipation model
Species react towards chemical equilibrium state over a
characteristic time scale
No complete reaction
Reaction source terms for species equations are
independent of the reaction mechanism
Approach made affordable with ISAT (Discussed later)
Relax to equilibrium: Constrained Equilibrium
Equilibrium calculations using species included in the mixture
Non-premixed model Equilibrium using a set of species from
the thermodynamic file
Applications
Equilibrium with species transport
To obtain initial solution for detailed kinetic simulations

21 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Characteristic Time Scale Model
Relaxation to Chemical Equilibrium model
The reaction source term in the ith mean
species conservation equation is modeled
as

This option is available for LFR, ED and


FR/ED
Provides more accurate predictions of
intermediate species such as CO and
radicals required for NOx modeling such as
O and OH
22 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Outline
Diffusion flame & premixed flames
Introduction & background
Species transport
Properties & material
Eddy dissipation Model
Theory
Model set up and solution strategies
Reacting channel model
Detailed chemistry models
Laminar, EDC and PDF transport
Chemistry acceleration tools

23 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


1D Reacting Channel Model
Model fluids reacting in thin
tubes, which exchange heat with
an external flow
Flow inside the tubes is simple
(pipe profile), but the chemistry
is complex
Flow outside the tubes is
complex, but the chemistry is
usually simple (equilibrium)
Example applications: cracking
furnace, fuel reformers,

24 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Reacting Channel Model (cont...)
Must resolve the outer-
diameter of the channels
No mesh inside channels
Channels can be curvilinear
Channels with common
properties can be grouped

Flow direction specified


Different chemical mechanism
in different groups

25 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


1D Reacting Channel Model
No mesh inside the channels
Channels can be curvilinear
The channel can have variable cross-section
Detailed chemistry in the tube (plug flow)
Ability to define porous medium inside the
channel Bulk Mean Temperature
Surface reactions option available
Two reacting channels with different
materials with non reacting outer flow.

Results of the channel model are


compared with full simulation (mesh
inside Channels is resolved)

Channel wall Temperature


26 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Heat Transfer Calculations Inside the Channels
The plug flow equations are solved with a stiff ODE solver using time steps
based on the grid size ( size of the channel element) and the local channel
velocity

Convective heat transfer source :

Tw is averaged from the 3D outer flow temperature field on the resolved


channel wall
The heat transfer coefficient is calculated as :
Where:
Kc :gas-phase thermal conductivity
Dc : channel diameter
Nu: can be calculated from empirical correlations
27 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential
Outer Flow in the Domain

The energy solution of the outer flow uses a prescribed heat


flux boundary condition at the channel walls from the solution
of the reacting channel
Under relaxation parameter

Heat flux from


Channel heat gain/loss previous iteration

28 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Reacting Flow Channel Options
Surface chemistry / Porous medium in the
channel
The reacting channel can be model as porous
medium
Pressure drop will be taken into account
Surface chemistry can be included
Post-processing
Average quantities from the channel outlet
can be printed out directly
Plot options (one variable can be plot on
multiple channels in the same plot)

29 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Outline
Diffusion flame & premixed flames
Introduction & background
Species transport
Properties & material
Eddy dissipation Model
Theory
Model set up and solution strategies
Reacting channel model
Detailed chemistry models
Laminar, EDC and PDF transport
Chemistry acceleration tools

30 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential


Summary
Eddy dissipation Model
Theory
Model set up and solution strategies
Reacting channel model
Theory and model set up
Several tutorials available for these models

31 2013 ANSYS, Inc. July 18, 2014 ANSYS Confidential

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