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ComputationalComputationalComputationalComputational ModelModelModelModel ofofofof ForwardForwardForwardForward andandandand OpposedOpposedOpposedOpposed SmolderingSmolderingSmolderingSmoldering CombustionCombustionCombustionCombustion withwithwithwith ImprovedImprovedImprovedImproved ChemicalChemicalChemicalChemical KineticsKineticsKineticsKinetics

KineticsKineticsKineticsKinetics Guillermo Rein Department of Mechanical Engineering
KineticsKineticsKineticsKinetics Guillermo Rein Department of Mechanical Engineering

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

Presentation originally given in December 2005, California Remake in March 2011, Scotland

in December 2005, California Remake in March 2011, Scotland Rein, PhD. Thesis, University of California at

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

Higher yield of toxic gases Sudden transition to flaming Fire safety in space flights Rein, International

Fire safety in space flights

Sudden transition to flaming Fire safety in space flights Rein, International Review of Chemical Engineering ,
Sudden transition to flaming Fire safety in space flights Rein, International Review of Chemical Engineering ,

Rein, International Review of Chemical Engineering, 2009.

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

Fire safety in space flights Rein, International Review of Chemical Engineering , 2009. http://hdl.handle.net/1842/2678
safety in space flights Rein, International Review of Chemical Engineering , 2009. http://hdl.handle.net/1842/2678
Transition to Flaming Combustion Torero 1992, UCB 1 h 30 min 1 s 1 s
Transition to Flaming Combustion
Torero 1992, UCB
1 h
30 min
1 s
1 s

Review of Chemical Engineering , 2009.International

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

Rein,

SmolderingSmolderingSmolderingSmoldering CombustionCombustionCombustionCombustion

Heterogeneous reactions at solid surface Weak combustion inside porous materials

Low

Low heat release rate (~5 kJ/g-O 2 ) Slow propagation (~0.1 mm/s)

temperature (~500 ˚C)

porous materials Low Low heat release rate (~5 kJ/g-O 2 ) Slow propagation (~0.1 mm/s) temperature
porous materials Low Low heat release rate (~5 kJ/g-O 2 ) Slow propagation (~0.1 mm/s) temperature
porous materials Low Low heat release rate (~5 kJ/g-O 2 ) Slow propagation (~0.1 mm/s) temperature
materials Low Low heat release rate (~5 kJ/g-O 2 ) Slow propagation (~0.1 mm/s) temperature (~500

ObjectiveObjectiveObjectiveObjective

(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

between forward an opposed smouldering which have been experimentally observed to be controlled by different kinetics
between forward an opposed smouldering which have been experimentally observed to be controlled by different kinetics
Virgin foam Degraded foam Char
Virgin foam
Virgin foam
Degraded foam
Degraded foam
Char
Char
Virgin foam Degraded foam Char
MethodMethodMethodMethod totototo ExtractExtractExtractExtract Parameters:Parameters:Parameters:Parameters:
MethodMethodMethodMethod totototo ExtractExtractExtractExtract Parameters:Parameters:Parameters:Parameters:
InverseInverseInverseInverse ModellingModellingModellingModelling
1. Experimental data
4. Optimization
2. Kinetic mechanism
3. Mathematical Model
Extract kinetic parameters
ThermogravimetricThermogravimetricThermogravimetricThermogravimetric curvescurvescurvescurves Data from Chao and Wang,
ThermogravimetricThermogravimetricThermogravimetricThermogravimetric curvescurvescurvescurves
Data from Chao and Wang, JFS 2001
 

NewNewNewNew 55-55--step-stepstepstep MechanismMechanismMechanismMechanism

 

Mechanism: 5 heterogeneous reactions + 4 solid species

 

Foam pyrolysis:

Foam

 

,p

β

- foam

 

+

gp,p

Gas

-foam pyrolysis:

β

- foam

c,p

Char

+

gp,p

Gas

Foam oxidation:

Foam

+

O ,o

2

O

2

c,o

Char

+

gp,o

Gas

-foam oxidation:

β

- foam

+

O ,o

2

O

2

 

c,o

Char

+

gp,o

Gas

Char oxidation:

Char

+

O ,c

2

O

2

r,c

Residue

+

 

gp,c

Gas

Rein et al., Combustion and Flame, 2006.

 
http://hdl.handle.net/1842/894

http://hdl.handle.net/1842/894

 
+   gp,c Gas Rein et al., Combustion and Flame , 2006.   http://hdl.handle.net/1842/894  
MassMass-MassMass--loss-losslossloss ModelModelModelModel d  m  d  m  d  m  d
MassMass-MassMass--loss-losslossloss ModelModelModelModel
d  m 
d
 m 
d
 m 
d
 m 
d
 m 
f
 +
c
 +
r
 =
  =
  +
dt m
 dt m
dt m
dt m
 dt m
0
0
0
0
0
(
)
(
1)
&
+
(
1)
&
+
(
1)
&
+
&
+
(
1)
&
,p
p
c,p
p
c,o
o
o
r,c
c
0-Dimensional
transient model
Comparison to experiments
5-step => 16 parameters (!)
E
n
a
i
i
 W 
&
= A e
RT
i
y
i
i
O2
W
0
Rein et al., Combustion and Flame, 2006.
http://hdl.handle.net/1842/894
Steps in Genetic Algorithms
Steps in Genetic Algorithms
55-55--step-stepstepstep TGTGTGTG curvescurvescurvescurves Rein et al., Combustion and Flame, 2006.
55-55--step-stepstepstep TGTGTGTG curvescurvescurvescurves
Rein et al., Combustion and Flame, 2006.
http://hdl.handle.net/1842/894
 

KineticKineticKineticKinetic ParametersParametersParametersParameters

 

Parameter

 

Best

Range

Units

 

E

p

 

148

[136, 160]

kJ/mol

 

log10(

A

p

)

11.3

[10.4, 12.5]

log10(1/s)

and Flame , 2006.Combustion

 

n

p

0.21

[0.13, 0.31]

-

,p

 

0.70

[0.69, 0.71]

kg/kg

 

E

 

124

[121, 127]

kJ/mol

http://hdl.handle.net/1842/894

   

p

A

log10(

p

 

)

8.2

[7.8, 8.5]

log10(1/s)

 

n

p

1.14

[1.12, 1.18]

-

 

c,p

 

0.05

[0.04, 0.06]

kg/kg

 

E

o

 

194

[161, 220]

kJ/mol

Log10(

A

 

o

)

15.4

[12.6, 16.7]

log10(1/s)

 

n

o

0.52

[0.47, 0.69]

-

Rein et al.,

 

c,o

0.57

[0.55, 0.57]

kg/kg

 

E

o

194

[161, 220]

kJ/mol

A

Log10(

o

 

)

15.4

[12.6, 16.7]

log10(1/s)

 

n

o

 

0.52

[0.47, 0.69]

-

 
    c,o   0.57 [0.55, 0.57] kg/kg
 

c,o

 

0.57

[0.55, 0.57]

kg/kg

 

E

c

201

[193, 220]

kJ/mol

 

log10(

 

A

 

c

)

15.2

[14.5, 16.7]

log10(1/s)

 

n

c

 

1.23

[1.10, 1.49]

-

 

r,c

0.23

[0.21, 0.25]

kg/kg

 
10 (1/s)   n c   1.23 [1.10, 1.49] -   r,c 0.23 [0.21, 0.25] kg/kg

Model of Smouldering

MomentumMomentumMomentumMomentum transfer in porous media HeatHeatHeatHeat transport by: Conduction, Radiation and Convection MassMassMassMass transport by: Convection and Diffusion Chemical ReactionsReactionsReactionsReactions in the solid/gas interface:

Pyrolysis and Oxidations

in the solid/gas interface: Pyrolysis and Oxidations Rein et al., Proceedings of the Combustion Institute ,
in the solid/gas interface: Pyrolysis and Oxidations Rein et al., Proceedings of the Combustion Institute ,

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

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

Pyrolysis and Oxidations Rein et al., Proceedings of the Combustion Institute , 2007. http://hdl.handle.net/1842/897
Mechanisms in Smouldering I K MomentumMomentumMomentumMomentum uuuu = p ∂ ( ) ( ) =
Mechanisms in Smouldering I
K
MomentumMomentumMomentumMomentum
uuuu =
p
(
)
(
)
=
uuuu
+
&
(v v)
ContinuityContinuityContinuityContinuity
g
g
j
t
j
RT
g
p
=
StateStateStateState LawLawLawLaw
g
MW
~0g
Rein et al., Proceedings of the Combustion Institute, 2007.
http://hdl.handle.net/1842/897
Mechanisms in Smouldering II ∂ h = ( k T ) ( )) ◊ uuuu
Mechanisms in Smouldering II
h
=
(
k T
)
(
))
uuuu
c T
(
T
&
h
+
p
0
j
j
t
j
EnergyEnergyEnergyEnergy
A
A
gs
(
)
L
+
h
T
T
U
(
T
T
)
gs
g
s
e
s
0
V
V
Rein et al., Proceedings of the Combustion Institute, 2007.
http://hdl.handle.net/1842/897
Mechanisms in Smouldering III ∂ y i 2 = D y + ◊ ( y
Mechanisms in Smouldering III
y
i
2
=
D
y
+
(
y uuuu
)
±
&
i
i
j i,j
t
j
SpeciesSpeciesSpeciesSpecies
m
i
= ±
&
j 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
Mechanisms in Smouldering IV
Rein et al., Proceedings of the Combustion Institute, 2007.
http://hdl.handle.net/1842/897
ComputationalComputationalComputationalComputational ModelModelModelModel Equations discretized with
ComputationalComputationalComputationalComputational ModelModelModelModel
Equations
discretized with
finite-differences
System of 9
ODEs per node
(solved in time
using the stiff
integrator)
Modelling vs. Experiments OpposedOpposedOpposedOpposed ForwardForwardForwardForward Bar-Ilan, Combustion Science and
Modelling vs. Experiments
OpposedOpposedOpposedOpposed
ForwardForwardForwardForward
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

OpposedOpposedOpposedOpposed

ForwardForwardForwardForward

OpposedOpposedOpposedOpposed ForwardForwardForwardForward Rein et al., Proceedings of the Combustion Institute ,
OpposedOpposedOpposedOpposed ForwardForwardForwardForward Rein et al., Proceedings of the Combustion Institute ,
OpposedOpposedOpposedOpposed ForwardForwardForwardForward Rein et al., Proceedings of the Combustion Institute ,
OpposedOpposedOpposedOpposed ForwardForwardForwardForward Rein et al., Proceedings of the Combustion Institute ,

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

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

Rein et al., Proceedings of the Combustion Institute , 2007. http://hdl.handle.net/1842/897
NEW:NEW:NEW:NEW: PropagationPropagationPropagationPropagation vs.vs.vs.vs. AirflowAirflowAirflowAirflow Rein et al.,
NEW:NEW:NEW:NEW: PropagationPropagationPropagationPropagation vs.vs.vs.vs. AirflowAirflowAirflowAirflow
Rein et al., Proceedings of the Combustion Institute, 2007.
http://hdl.handle.net/1842/897

ConclusionsConclusionsConclusionsConclusions

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

smoldering combustion opening the door to 2D/3D modelling Rein, PhD. Thesis, University of California at Berkeley

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

http://repositories.cdlib.org/cpl/fs/ReinPhD05

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
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

PhDPhDPhDPhD JournalJournalJournalJournal PublicationsPublicationsPublicationsPublications

http://hdl.handle.net/1842/2678Rein, International Review of Chemical Engineering , 2009.

Rein, International Review of Chemical Engineering, 2009.

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

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

Rein et al., Combustion and Flame , 2006. Combustion and Flame, 2006.

http://hdl.handle.net/1842/894

http://escholarship.org/uc/item/3104664pRein et al., Proceedings of the Combustion Institute, 2005.

Rein et al., Proceedings of the Combustion Institute, 2005.

http://repositories.cdlib.org/postprints/350Bar-Ilan et al., Combustion Science and Technology , 2004.

Bar-Ilan et al., Combustion Science and Technology, 2004.

http://repositories.cdlib.org/postprints/341Bar-Ilan et al., Experimental Thermal and Fluid Science , 2004

Bar-Ilan et al., Experimental Thermal and Fluid Science, 2004

2004. http://repositories.cdlib.org/postprints/341 Bar-Ilan et al., Experimental Thermal and Fluid Science , 2004

WhatWhatWhatWhat IIII wouldwouldwouldwould dodododo differentdifferentdifferentdifferent

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Much more on Why is this important Head of Mouse or Lion's tail? Prepared for incoming

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Much more on Why is this important Head of Mouse or Lion's tail? Prepared for incoming
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