Computational Model of Forward and

Opposed Smoldering Combustion with

Improved Chemical Kinetics

Guillermo Rein
Department of Mechanical Engineering
University of California at Berkeley, USA

Presentation originally given in December 2005, California

Remake in March 2011, Scotland

Rein, PhD. Thesis, University of California at Berkeley, 2005

http://repositories.cdlib.org/cpl/fs/ReinPhD05
 Smouldering Fire Safety

First leading cause of fire deaths (25% of
the total) due to:
 Difficult to detect
 Higher yield of toxic gases
 Sudden transition to flaming
Fire safety in space flights

Rein, International Review of Chemical Engineering, 2009.

http://hdl.handle.net/1842/2678
Transition to Flaming Combustion

Torero 1992, UCB

1h 30 min 1s 1s
 Smoldering Combustion

Rein, International Review of Chemical Engineering, 2009.

Heterogeneous reactions at solid surface

Weak combustion inside porous materials

Low temperature (~500 ˚C)

Low heat release rate (~5 kJ/g-O2)

http://hdl.handle.net/1842/2678

Slow propagation (~0.1 mm/s)
 Objective
(knowledge on smoldering is very immature)

Solve the chemical inconsistency between forward
an opposed smouldering which have been
experimentally observed to be controlled by
different kinetics
 Virgin foam

Degraded foam Char

 Method to Extract Parameters:
Inverse Modelling

1. Experimental data
4. Optimization 2. Kinetic mechanism
3. Mathematical Model

Extract kinetic parameters

Thermogravimetric curves

Data from Chao and Wang, JFS 2001

 New 5-
5-step Mechanism

Mechanism: 5 heterogeneous reactions + 4
solid species

Foam pyrolysis: Foam → ν β, p β - foam + ν gp, p Gas

β-foam pyrolysis: β - foam → ν c, pβ Char + ν gp, pβ Gas

Foam oxidation: Foam + νO2 ,o O2 → νc,o Char + ν gp,o Gas

β-foam oxidation: β - foam + νO2 ,oβ O2 → νc,oβ Char + ν gp,oβ Gas

Char oxidation: Char + νO2 ,c O2 → ν r,c Residue + ν gp,c Gas

Rein et al., Combustion and Flame, 2006.
http://hdl.handle.net/1842/894
 Mass-
Mass-loss Model
d  m  d  m f  d  mβ  d  m c  d  m r 
  =   +   +   +   =
dt  m 0  dt  m 0  dt  m 0  dt  m 0  dt  m 0 
(ν β,p − 1)ω& p + (ν c,pβ − 1)ω& pβ + (ν c,o − 1)(ω&o + ω& oβ ) + (ν r,c − 1)ω
&c

0-Dimensional transient model

Comparison to experiments

5-step => 16 parameters (!)
E ai ni
 W −
ω
& i = Ai e RT  i  y O2
 W0 
Rein et al., Combustion and Flame,
2006.
http://hdl.handle.net/1842/894
Steps in Genetic Algorithms
 5-step TG curves

Rein et al., Combustion and Flame, 2006.

http://hdl.handle.net/1842/894
 Kinetic Parameters
Parameter Best Range Units
Ep 148 [136, 160] kJ/mol
log10(A p ) 11.3 [10.4, 12.5] log10(1/s)
np 0.21 [0.13, 0.31] -

Rein et al., Combustion and Flame, 2006.

ν β, p 0.70 [0.69, 0.71] kg/kg
E pβ 124 [121, 127] kJ/mol
http://hdl.handle.net/1842/894
log10(A pβ ) 8.2 [7.8, 8.5] log10(1/s)
n pβ 1.14 [1.12, 1.18] -
ν c, pβ 0.05 [0.04, 0.06] kg/kg
Eo 194 [161, 220] kJ/mol
Log10(A o ) 15.4 [12.6, 16.7] log10(1/s)
no 0.52 [0.47, 0.69] -
ν c, o 0.57 [0.55, 0.57] kg/kg
E oβ 194 [161, 220] kJ/mol
Log10(A oβ ) 15.4 [12.6, 16.7] log10(1/s)
n oβ 0.52 [0.47, 0.69] -
ν c, oβ 0.57 [0.55, 0.57] kg/kg
Ec 201 [193, 220] kJ/mol
log10( A c ) 15.2 [14.5, 16.7] log10(1/s)
nc 1.23 [1.10, 1.49] -
ν r, c
0.23 [0.21, 0.25] kg/kg
 Model of Smouldering

Momentum transfer in porous media

Heat transport by: Conduction, Radiation and
Convection

Mass transport by: Convection and Diffusion

Chemical Reactions in the solid/gas interface:
Pyrolysis and Oxidations

Rein et al., Proceedings of the Combustion Institute, 2007.

http://hdl.handle.net/1842/897
 Mechanisms in Smouldering I
K Momentum
u=− ∇p
µ
∂
(φρg ) = −∇ ⋅ (uφρ g ) + ∑ ω& j (v − v ) Continuity
∂t j

RTg
p = ρg State Law
MW

Rein et al., Proceedings of the Combustion Institute, 2007. ~0g

http://hdl.handle.net/1842/897
 Mechanisms in Smouldering II
∂h′′′
= ∇(φk∇T ) − ∇ ⋅ (uφρc p (T − T0 )) − ∑ ω& j ∆h j +
∂t j
Energy
+ h gs (Tg − Ts ) − U e AL (Ts − T0 )
A gs
V V

Rein et al., Proceedings of the Combustion Institute, 2007.

http://hdl.handle.net/1842/897
 Mechanisms in Smouldering III
∂y i
= D∇ 2 y i + ∇ ⋅ (y i u ) ± ∑ ω& jν i, j
∂t j
∂m i Species
= ± ∑ ω& jν i, j
∂t j

Rein et al., Proceedings of the Combustion Institute, 2007.

http://hdl.handle.net/1842/897
 Mechanisms in Smouldering IV

Rein et al., Proceedings of the Combustion Institute, 2007.

http://hdl.handle.net/1842/897
 Computational Model

Equations
discretized with
finite-differences

System of 9
ODEs per node
(solved in time
using the stiff
integrator)
 Modelling vs. Experiments
Opposed Forward

Bar-Ilan, Combustion Science and Technology, 2004. Bar-Ilan, Experimental Thermal and Fluid Science, 2004
http://repositories.cdlib.org/postprints/350 http://repositories.cdlib.org/postprints/341
 Contribution: 1D Front Structure
Opposed Forward

Rein et al., Proceedings of the Combustion Institute, 2007.

http://hdl.handle.net/1842/897
 NEW: Propagation vs. Airflow

Rein et al., Proceedings of the Combustion Institute, 2007.

http://hdl.handle.net/1842/897
 Conclusions

Novel and efficient determination of
solid-phase kinetics

New PU mechanism

Model reproduces most important
features of both opposed and forward
1D smouldering

This is a major a improvement in the
modeling of smoldering combustion
opening the door to 2D/3D modelling
Rein, PhD. Thesis, University of California at Berkeley, 2005
http://repositories.cdlib.org/cpl/fs/ReinPhD05
 Dissertation Committee:
Prof. Fernandez-Pello
Prof. Chen
Prof. Stephens

Am I a Ph.D. now?

Research sponsored by NASA

Collaborators:
Urban, Torero, Lautenberg,
Putzeys, Kallman, Bar-Ilan
PhD Journal Publications
Rein, International Review of Chemical Engineering, 2009.
http://hdl.handle.net/1842/2678
Rein et al., Proceedings of the Combustion Institute, 2007.
http://hdl.handle.net/1842/897
Rein et al., Combustion and Flame, 2006.
http://hdl.handle.net/1842/894
Rein et al., Proceedings of the Combustion Institute, 2005.
http://escholarship.org/uc/item/3104664p
Bar-Ilan et al., Combustion Science and Technology, 2004.
http://repositories.cdlib.org/postprints/350
Bar-Ilan et al., Experimental Thermal and Fluid Science, 2004
http://repositories.cdlib.org/postprints/341
 What I would do different

Contributions are decided by community and time

Manuscript style thesis, papers vs traditional chapter

Much larger empathy with audience

Much more on Why is this important

Head of Mouse or Lion's tail?

Prepared for incoming quest: Head of Lion