Chemical Kinetics LLNL

Lawrence Livermore National Laboratory
Multidimensional simulation and chemical kinetics

development for high efficiency clean combustion engines
Dan Flowers, Salvador Aceves, William J. Pitz
DOE DEER Meeting

Dearborn Michigan, Aug 5, 2009
This presentation does not contain any proprietary or confidential information
This work performed under the auspices of the U.S. Department of Energy by
Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344
Our team develops chemical kinetic mechanisms and applies
them to simulating engine combustion processes
LLNL Team Partners

• Salvador Aceves • DOE working groups
• M. Lee Davisson • Sandia Livermore
• Oak Ridge
• Dan Flowers • Los Alamos
• Mark Havstad • International
• Nick Killingsworth • UC Berkeley
• Matt McNenly • University of Wisconsin
• Marco Mehl • University of Michigan
• Chalmers University
• Tom Piggott • FACE working group
• William J. Pitz • National Univ. of Ireland
• J. Ray Smith • RPI
• Russell Whitesides • Princeton University
• Charles K. Westbrook • Univ. of Tokyo

LLNL-PRES- 123456 DEER 2009
2
We apply simulations methodologies to gain insight into
advanced combustion regimes
Prediction of partially stratified

combustion with kiva3v-multizone
Improved surrogate chemical
kinetic model for gasoline
Improved kinetic solver numerics
Prediction of PCCI combustion with

Simulating SI-HCCI an artificial neural network-based
transition with ORNL chemical kinetic model

3
We continue to expand and improve chemical kinetic
mechanisms for diesel and gasoline components
 Improving models for diesel  Improving models for gasoline-
engines fueled engines:
• Completed validation of component
• Completed development of models for n-heptane, iso-octane
high and low temperature and toluene, important components
model for heptamethyl nonane, for gasoline fuels
important component and CH3
primary reference fuel for
diesel
 Developed new surrogate models

for gasoline fuels

4
We have developed a model for heptamethylnonane, a
primary reference fuel for diesel
 One of the two primary reference fuels for Recommended surrogate for diesel
diesel ignition properties (cetane number) fuel (Farrell et al., SAE 2007):
• n-hexadecane
• 2,2,4,4,6,8,8 heptamethylnonane
 High and low temperature portion of the

mechanism complete
• First-ever complete set of high and low
temperature kinetic mechanisms for
heptamethylnonane

5
Diesel Fuel Surrogate palette:
New n-dodecane
component tetralin n-tridecane
New
n-tetradecane
next year n-pentadecane components
n-hexadecane last year
n-alkane
n-decyl-benzene branched alkane
alpha-methyl-naphthalene
cycloalkanes
hepta-methyl-nonane aromatics
others
butylcyclohexane
decalin
New diesel component

model this year

6
Heptamethylnonane (HMN) has a lot of structural
similarities to iso-octane
C C C C
HMN C - C - C - C - C - C - C - C - C
C C C
Site-specific
C C reaction rates
iso-octane C - C - C - C - C for HMN
based largely on
C iso-octane

LLNL-PRES-123456
7
Heptamethyl nonane (HMN) detailed chemical kinetic
mechanism contains 1114 species 4468 reactions
2,2,4,4,6,8,8 heptamethylnonane
 Iso-octane and HMN are surrogate components useful

for Fischer-Tropsch fuels that can be bio-derived
 Mechanism includes low and high temperature
reactions => can examine low temperature combustion
strategies in engines
 Recent experiments now available on HMN for
mechanism validation

8
Recent experimental results show excellent
agreement with modeling for HMN
Experimental data shock tube data on iso-cetane (or HMN) from

Oehlschlaeger et al, Rensselaer Polytechnic Institute, 2009

9
Recent improvements to fuel surrogate models:
Gasoline
Improved component models

LLNL-PRES-123456
10
Improving numerics: Processing the Jacobian is the most
computationally expensive part of CHEMKIN-Multizone
 94% of the total computational cost solving kinetic ODEs is spent
generating the Jacobian and solving the associated linear system.
Computational breakdown of the CHEMKIN - Multizone model
60 32M calls to the CHEMKIN 4400 Gaussian eliminations for

species production rate 1300 x 1300 system
Percentage of original cost
50
40
30 Original Method
20
10
0
Generating Jacobian Solving Jacobian Other
System

11
We apply LLNL’s ODE integrator
with an iterative matrix solver (DLSODPK)
 Use LLNL’s iterative solver DLSODPK along with a preconditioner matrix P
P-1Ax = P-1b
 Here P is the Jacobian of a simplified CHEMKIN-multizone model that yields
a block diagonal matrix (neglecting interaction between zones)
Internal zone
variables
Zero

12
The new DLSODPK scheme accelerates computations
enabling detailed multizone kinetics on desktop PCs
Computational breakdown of the CHEMKIN - Multizone model
60
17x fewer calls to CHEMKIN
50species production rate Total Gaussian elimination cost is
Percentage of original cost
+400x smaller
40
Original Method
30
DLSODPK
20
10
0
Generating Jacobian Solving Jacobian Other
System
60x speedup for 20 zones; 6 minutes (6 hours) with 63 species
250x speedup for 40 zones; 24 minutes (100 hours) 63 species
13
We are analyzing ORNL results for stability and emissions
during SI-HCCI transition due to increased residual gas fraction
Heat
Ignition transfer
to walls
Flame propagation
14
1-dimensional chemical kinetic model
matches pressure traces well for motored, SI and HCCI cases
 Spark-ignited  HCCI (RGF=75%)

15
ORNL Test data for SI to HCCI transition:
heat release patterns vary with residual gas fraction
Spark-ignited (RGF~10%) Increasing RGF
Increasing RGF
HCCI (RGF~60%)
16
LLNL Simulation results for SI to HCCI transition:
heat release patterns vary with residual gas fraction
Spark-ignited (RGF~10%) Increasing RGF
Increasing RGF
HCCI (RGF~60%)
17
We are analyzing three consecutive cycles
of the Sandia automotive PCCI engine (Steeper)

LLNL-PRES-123456
18
The Sandia engine runs in PCCI mode with dual injection:
one injection during NVO and a main injection

LLNL-PRES-123456
19
KIVA3V-MZ-MPI shows promise for
accurately predicting direct injected PCCI

LLNL-PRES-123456
20
Summary: we are enhancing our analysis capabilities
and improving computational performance
60x-250x Improved numerics HCCI-SI transition modeling
Gasoline surrogate Partially stratified combustion

21
Summary: we are expanding the range of mechanisms
available for representative fuel components
Diesel Fuel Palette Gasoline Fuel Palette

22
Appendix

23
Recent improvements to fuel surrogate models:
Gasoline
Improved component models

LLNL-PRES-123456
24
n-Heptane and iso-octane behave well over a wide
pressure and temperature range
100
Shock tube and rapid compression machine
3-4.5 atm validation of n-heptane & iso-octane
Ignition Delay Times [ms]
mechanisms:
10
6.5 atm n-heptane:
10 atm
P = 3 - 50 atm
20 atm
30 atm
13 atm T = 650K - 1200K
1
= 1
41 atm
50 atm n-heptane 100

0.1
0.8 0.9 1 1.1 1.2 1.3 1.4 1.5

1000K/T 34 atm
15 atm
10
iso-octane:
P = 15 - 45 atm 45 atm
T = 650K - 1150K 1
= 1
Iso-octane
Significant improvements over the 0.1
0.8 0.9 1 1.1 1.2 1.3 1.4 1.5
whole range of pressures
1000K/T
Minetti R., M. Carlier, M. Ribaucour, E. Therssen, L. R. Sochet (1995); H.K.Ciezki, G. Adomeit (1993); Gauthier B.M., D.F. Davidson, R.K.
Hanson (2004); Mittal G. and C. J. Sung,(2007); Minetti R., M. Carlier, M. Ribaucour, E. Therssen, L.R. Sochet (1996); K. Fieweger, R.
Blumenthal, G. Adomeit (1997).
LLNL-PRES-123456
25
After much development work, toluene
mechanism behaves quite well
1000
stoichiometric Mittal G. and Sung, C.J. (2007)

Rapid Compression Machine 44 atm Good agreement with experimental
100
measurements
10
Shock Tube 12 atm
The model explains the differences
1
between the ignition delay times
obtained in shock tube and rapid
0.1 Shock Tube 55 atm compression machine experiments
Vanderover, J. and Oehlschlaeger, M. A. (2008) toluene
0.01
0.7 0.8 0.9 1 1.1
1E-2
1000K/T TOLUENE
CH2O
CH4
BENZALDEHYDE
1E-3
Mole Fraction
Species profiles measured in a jet
stirred reactor are correctly 1E-4
reproduced as well
P = 1 atm 1E-5
Τ = 0.1s
1E-6
1100 1150 1200 1250 1300 1350 1400
T[K]
Dagaut, P., G. Pengloan, Ristori, A. (2002)
LLNL-PRES-123456
26
Examined binary and surrogate mixtures relevant
to gasoline fuels
Gasoline fuel surrogate palette

EtOH , MTBE, ETBE
Oxygenates n-paraffins
CH 3
arom atics
Iso -paraffins
naphthenes
CH 3
olefins

LLNL-PRES-123456
27
Mechanism simulates well n-heptane/toluene mixtures in a rapid
compression machine
50% 50%
1000
Toluene 15 atm
100
Mixture 3.9-4.9 atm R• RH •
10
Allylic site on toluene depresses reactivity of
N-heptane 3.3-4.6 atm mixture by formation of unreactive benzyl radicals
1
0.9 1 1.1 1.2 1.3 1.4 1.5 1.6
1000K/T
Toluene delays the low temperature heat release

and high temperature ignition
Experiments: Vanhove, G., Minetti, R., Petit, G. (2006)

LLNL-PRES-123456
28
Iso-octane/toluene mixtures well simulated
65% 35%
1000 1500
Iso‐Octane
Toluene 15 atm Mixture 12-14.6 atm
1300 Mixture
100
1100
T [K]
900
10
700
Iso-octane 12.6-16.1 atm
Vanhove, G., Minetti, R., Petit, G. (2006)
500
1
0.9 1 1.1 1.2 1.3 1.4 1.5 1.6 0 50 100 150
1000K/T Time [ms]
Interactions similar to those Toluene addition lowers low temperature

observed for n-heptane heat release and delays high temperature
ignition

LLNL-PRES-123456
29
Iso-octane/1-hexene mixtures well simulated
R• RH
82% 18% •
Allylic site on 1-hexene depresses reactivity of
1000 mixture
Ketohydroperoxides + OH
Iso-octane 12.6-16.1 atm •
100
Some low temperature reactivity from 1-hexene
Mixture 11.4-14 atm
•OH
10 HO •
1-hexene 8.5-10.9 atm Radical Scavenging from the double bond

1
0.9 1 1.1 1.2 1.3 1.4 1.5 1.6
1000K/T
Experimental data: Vanhove, G., Minetti, R., Petit, G. (2006)

LLNL-PRES-123456
30
Reasonable agreement for toluene/1-hexene mixtures
30% 70%
1000
•
Toluene 15 atm Mixture 11.4-13.9 atm
•
100
Formation of allylic radicals suppresses reactivity
10
Ketohydroperoxides + OH
1-hexene 8.5-10.9 atm •
1 Some low temperature reactivity from 1-hexene
0.9 1 1.1 1.2 1.3 1.4 1.5 1.6
1000K/T
Experimental data: Vanhove, G., Minetti, R., Petit, G. (2006)

LLNL-PRES-411416
31
Gasoline surrogate well simulated
47% 35% 18% 50% 35% 15%
1000 1E-3
CH2O C4H6 C6H6
CH2O C4H6 C6H6
1E-4
Mole fractions
100
1E-5
10
1E-6
Surrogate 11.8-14.8 atm
1 1E-7
0.9 1 1.1 1.2 1.3 1.4 1.5 1.6 700 800 900 1000 1100 1200
1000K/T T [K]
Jet stirred reactor validation:

Rapid compression machine validation
10 atm, τ = 0.5 s
Experiments: Vanhove, G., Minetti, R., Petit, G. (2006) Experiments: M. Yahyaoui, N. Djebaïli-Chaumeix, P. Dagaut, C.-E. Paillard, S.
Gail (2007)

LLNL-PRES-123456
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Key component interactions identified
n-alkane Iso-alkane
R R
Long unsaturated chain promotes
low temperature reactivity Primary sites reduce reactivity –
substitutions on the chain interfere
with isomerizations
n-alkene toluene
R
Abstraction on the
benzylic site generates
stable radicals –
Double bonds act as radical
suppresses reactivity
scavenger – allylic sites depress
reactivity
LLNL-PRES-123456
33
30
1050 rpm
Heat-Release Rate [J/°CA]

PRF80 Experimental
25 1200 rpm
HCCI engine results:

(Dec and Sjöberg 1300 rpm
20 1400 rpm
Sandia)
1500 rpm
15 1600 rpm
1700 rpm
10
5
a)
0
30330 335 340 345 350 355 360 365
Crank Angle [°CA]

25
2002Mechanism
PRF54 2002 mechanism
20 PRF80
15
fueling
10
5
b)
0
Better simulation of
30330 335 340 345 350 355 360 365
New 2008 mechanism
Crank Angle [°CA]
PRF68 2008 Mechanism
25
heat release rate 20
15
10
5
c)
0
330 335 340 345 350 355 360 365
Crank Angle [°CA]

LLNL-PRES-123456
34
PRF80 Initial Species Results
PRF80
• Greater than 50 identifiable species in the
Hydrocarbons exhaust
• Similarity to results from iso‐octane and

Chevron‐Phillips Reference Gasoline
• Many species in common, but relative amount
varies
• Larger distribution of oxygenated species in

PRF80 near‐misfire exhaust conditions
Oxygenated hydrocarbons
2-methyl-1-propene
phenol

LLNL-PRES- 123456
Major exhaust species besides unburned fuel
DEER 2009
35
We collaborate with others to reduce our models for use
in reacting flow codes
n-decane Methyl-decanoate, biodiesel surrogate

O
O
940 species 211 species 3036 species 125 species
3887 reactions 794 reactions 8555 reactions 712 reactions
Niemeyer, Raju and Sung, 2009 70
Tianfeng Lu and C. K. Law, 2009
Fuel/O2/N2
1 atm
60 360K
N2/O2=3.76 (air-like
diluent)
50
Flame speed [cm/sec]

40
Laminar flame
speeds of MD
30
compare well with n-
20
decane
10 Model: methyldecanoate
Experiments: n-decane (Huang, Sung, and Eng, CF 2007)
0
0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5
Equivalence ratio
LLNL-PRES-123456
36
We now have state-of-the-art, chemical kinetic
models for transportation fuels
 Gasoline
• n-heptane
• iso-octane
 Diesel
• n-cetane
• iso-cetane
 Biodiesel

LLNL-PRES-411416
37
Mechanisms are available on LLNL website and by email
http://www-pls.llnl.gov/?url=science_and_technology-chemistry-combustion

LLNL-PRES-123456
38
Future activities
Develop detailed chemical kinetic models for:
 large alkyl benzene, important component for diesel

fuel
 gasoline surrogate with ethanol

 larger olefins in present gasoline (C5, C6 branched
olefins, nC7 olefins) for Advanced Petroleum Based
Fuels
 actual biodiesel component (methyl stearate) for Non-
Petroleum Based Fuels

LLNL-PRES-411416
39
HCCI is a promising engine operating regime, and is also an excellent
platform for developing & testing high fidelity chemical kinetic models
5.88 mm 5.23 mm 0.305 mm
testing
9.01 mm
(0.2314 in) (0.206 in) (0.355 in) (0.0120 in)
102 mm
(4.02 in)
tuning
Detailed kinetics of High fidelity

gasoline surrogates engine models
LLNL-PRES-123456
40
Gasoline surrogate model accurately predicts ignition time
as a function of equivalence ratio

41
But it does not properly replicate ignition time
as a function of intake pressure

42
Analysis of pressure sensitivity of low temperature reaction steps
may offer guidance toward improving quality of agreement
Radical
recombination
R + O2  RO2
Chain branching
O2QOOH  HO2QO + OH

43
Increasing the reactivity of the radical recombination reaction
R + O2  RO2 matches experimental results up to ~1.7 bar intake
450
RO2 x5
Baseline
400
TBDC [K]
x5
350
300
0.5 1.0 1.5 2.0 2.5 3.0
Intake Pressure [bar]

44
We obtain improved agreement by reducing activation energy
of chain branching reactions as a function of pressure

45
Recent Publications
 M. A. Oehlschlaeger, J. Steinberg, C. K. Westbrook and W. J. Pitz, "The Autoignition of iso-Cetane: Shock Tube Experiments and
Kinetic Modeling," Combustion and Flame, submitted (2009).
 Westbrook, C. K., Pitz, W. J., Herbinet, O., Curran, H. J. and Silke, E. J., "A Detailed Chemical Kinetic Reaction Mechanism for n-Alkane
Hydrocarbons from n-Octane to n-Hexadecane," Combustion and Flame 156 (1) (2009) 181-199.
 Mehl, M., Vanhove, G., Pitz, W. J. and Ranzi, E., "Oxidation and Combustion of the n-Hexene Isomers: A Wide Range Kinetic Modeling
Study," Combustion and Flame 155 (2008) 756–772.
 Herbinet, O., Pitz, W. J. and Westbrook, C. K., "Detailed Chemical Kinetic Oxidation Mechanism for a Biodiesel Surrogate," Combustion
and Flame 154 (2008) 507-528. (2nd most downloaded paper in Combustion and Flame from July to September 2008).
 W. J. Pitz, C. K. Westbrook, O. Herbinet and E. J. Silke, "Progress in Chemical Kinetic Modeling for Surrogate Fuels," (Invited Plenary
Lecture), The 7th COMODIA International Conference on Modeling and Diagnostics for Advanced Engine Systems, Sapporo, Japan,
2008.
 C. K. Westbrook, W. J. Pitz, H.-H. Carstensen and A. M. Dean, "Development of Detailed Kinetic Models for Fischer-Tropsch Fuels,"
237th ACS National Meeting & Exposition, Salt Lake City, Utah, 2009.
 Dec, J.E., M.L. Davisson, M. Sjöberg, R. Leif, W. Hwang, 2008, Detailed HCCI exhaust speciation and the sources of hydrocarbon and
oxygenated hydrocarbon emissions, SAE Congress Paper Number 2008-01-0053.
 Seshadri, K., Lu, T., Herbinet, O., Humer, S., Niemann, U., Pitz, W. J. and Law, C. K., "Ignition of Methyl Decanoate in Laminar
Nonpremixed Flows," Proceedings of the Combustion Institute 32 (2009) 1067-1074.
 Sakai, Y., Miyoshi, A., Koshi, M. and Pitz, W. J., "A Kinetic Modeling Study on the Oxidation of Primary Reference Fuel-Toluene
Mixtures Including Cross Reactions between Aromatics and Aliphatics," Proceedings of the Combustion Institute, 32 (2009) 411-418.
 Westbrook, C. K., Pitz, W. J., Curran, H. J. and Mehl, M., “The Role of Comprehensive Detailed Chemical Kinetic Reaction Mechanisms
in Combustion Research” in:M. Dente, (Eds), Chemical Engineering Greetings to Prof. Eliseo Ranzi on Occasion of His 65th Birthday,
AIDIC (Italian Association of Chemical Engineering) with the cultural partnership of Reed Business Information, 2008.
 Westbrook, C. K., Pitz, W. J., Westmoreland, P. R., Dryer, F. L., Chaos, M., Osswald, P., Kohse-Hoinghaus, K., Cool, T. A., Wang, J.,
Yang, B., Hansen, N. and Kasper, T., "A Detailed Chemical Kinetic Reaction Mechanism for Oxidation of Four Small Alkyl Esters in
Laminar Premixed Flames," Proceedings of the Combustion Institute, 32 (2009) 221-228.
 C. K. Westbrook, W. J. Pitz, M. Mehl and H. J. Curran, "Detailed chemical kinetic models for large n-alkanes and iso-alkanes found in
conventional and F-T diesel fuels," U.S. National Combustion Meeting, Ann Arbor, MI, 2009.
 M. Mehl, H. J. Curran, W. J. Pitz and C. K. Westbrook, "Detailed Kinetic Modeling of Gasoline Surrogate Mixtures," U.S. National
Combustion Meeting, Ann Arbor, MI, 2009.
LLNL-PRES-123456
46
Recent Publications
1. Pathline Analysis of Full-cycle Four-stroke HCCI Engine Combustion Using CFD and Multi-Zone Modeling, Randy P. Hessel,
David E. Foster, Richard R. Steeper, Salvador M. Aceves, Daniel L. Flowers, SAE Paper 2008-01-0048.
2. Modeling Iso-octane HCCI using CFD with Multi-Zone Detailed Chemistry; Comparison to Detailed Speciation Data over a
Range of Lean Equivalence Ratios, Randy P. Hessel, David E. Foster, Salvador M. Aceves, M. Lee Davisson, Francisco Espinosa-
Loza, Daniel L. Flowers, William J. Pitz, John E. Dec, Magnus Sjöberg, Aristotelis Babajimopoulos, SAE Paper 2008-01-0047.
3. Liquid penetration Length in Direct Diesel Fuel Injection, S. Martínez-Martínez, F.A. Sánchez-Cruz, J.M. Riesco-Ávila, A.
Gallegos-Muñoz and S.M. Aceves, Applied Thermal Engineering, Vol. 28, pp. 1756-1762, 2008.
4. HCCI Engine Combustion Timing Control: Optimizing Gains and Fuel Consumption Via Extremum Seeking, N.J.
Killingsworth, S.M. Aceves, D.L. Flowers, F. Espinosa-Loza, and M. Krstic, Accepted for publication, IEEE Transactions On Control
Systems Technology, 2009.
5. Demonstrating Optimum HCCI Combustion with Advanced Control Technology, Daniel Flowers, Nick Killingsworth, Francisco
Espinoza-Loza, Joel Martinez-Frias, Salvador Aceves, Miroslav Krstic, Robert Dibble, SAE Paper 2009-01-1885, 2009.

LLNL-PRES-123456
47
We have obtained engine speciation data for validation of
HCCI KIVA multizone model with detailed chemical kinetics
• Lee Davisson (LLNL) in collaboration with John Dec and Magnus

Sjöberg, Sandia
• Expanded sample standards to 25 neat materials, including oxygenated

hydrocarbons
• Developed HPLC method for derivatized C1-C5 aldehydes and ketones
• Collected and measured HCCI exhaust species using PRF80 fuel in

Sandia engine
 Pre-mix phi sweep from 0.32 to 0.08 equivalence ratio
 Collected several at near misfire conditions
 Analytical work 95% complete
 Data analysis ongoing
o e.g., comparison to previous gasoline and isooctane results

LLNL-PRES-411416
48
Reactivity for HMN is between those of iso-octane and
large n-alkanes
2.0
fuel/air
stoichiometric Iso-octane
1.5 13 bar
HMN
nc7h16 expt
1.0
nc7h16 calc
 [ms]
0.5 nc10h22 calc

nc10h22 expt
0.0 n-alkanes iso-c8h18 calc
log
ic8h18 expt
-0.5
hmn calc
Low temperature chemistry region
-1.0
-1.5
0.7 0.9 1.1 1.3 1.5
1000/T [K]
LLNL-PRES-123456
49
Similar behavior seen at 40 bar
similar compared
fuel/air mixtures
stoichiometric
40 bar Iso-octane
HMN
n-alkanes
Low temperature chemistry region

50

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Lawrence Livermore National Laboratory

Multidimensional simulation and chemical kinetics

Dan Flowers, Salvador Aceves, William J. Pitz

DOE DEER Meeting

LLNL Team Partners

Lawrence Livermore National Laboratory

Prediction of partially stratified

Improved kinetic solver numerics

Prediction of PCCI combustion with

Lawrence Livermore National Laboratory

 Developed new surrogate models

Lawrence Livermore National Laboratory

 High and low temperature portion of the

Lawrence Livermore National Laboratory

New diesel component

Lawrence Livermore National Laboratory

Lawrence Livermore National Laboratory

 Iso-octane and HMN are surrogate components useful

Lawrence Livermore National Laboratory

Experimental data shock tube data on iso-cetane (or HMN) from

Lawrence Livermore National Laboratory

Improved component models

Lawrence Livermore National Laboratory

60 32M calls to the CHEMKIN 4400 Gaussian eliminations for

Lawrence Livermore National Laboratory

Lawrence Livermore National Laboratory

 Spark-ignited  HCCI (RGF=75%)

Lawrence Livermore National Laboratory

Lawrence Livermore National Laboratory

Lawrence Livermore National Laboratory

Lawrence Livermore National Laboratory

60x-250x Improved numerics HCCI-SI transition modeling

Gasoline surrogate Partially stratified combustion

Diesel Fuel Palette Gasoline Fuel Palette

Lawrence Livermore National Laboratory

Lawrence Livermore National Laboratory

Improved component models

Lawrence Livermore National Laboratory

50 atm n-heptane 100

Ignition Delay Times [ms]

stoichiometric Mittal G. and Sung, C.J. (2007)

Gasoline fuel surrogate palette

Lawrence Livermore National Laboratory

Toluene delays the low temperature heat release

Experiments: Vanhove, G., Minetti, R., Petit, G. (2006)

Lawrence Livermore National Laboratory

Interactions similar to those Toluene addition lowers low temperature

Lawrence Livermore National Laboratory

1-hexene 8.5-10.9 atm Radical Scavenging from the double bond

Experimental data: Vanhove, G., Minetti, R., Petit, G. (2006)

Lawrence Livermore National Laboratory

Experimental data: Vanhove, G., Minetti, R., Petit, G. (2006)

Lawrence Livermore National Laboratory

47% 35% 18% 50% 35% 15%

Surrogate 11.8-14.8 atm

Jet stirred reactor validation:

Lawrence Livermore National Laboratory

Heat-Release Rate [J/°CA]