Surrogate models of gasoline typically include the primarily reference fuel (PRF) n-heptane. The chemical kinetics literature contains many models for n-heptane, but no comprehensive survey or performance validation for these models exist. This paper objectively compares the performance of various chemical kinetics models for n-heptane for autoignition, using experimental data from a variety of sources. In doing so, recommendations for choosing appropriate models are made and areas of improvement identified. As a secondary goal, this work also collected and standardized a wide range of shock tube and rapid compression machine autoignition data for this neat fuel. This study represents the first step of a comprehensive study of models for n-heptane, isooctane, toluene, and ethanol alone and in binary, ternary, and quaternary mixtures.

1. An autoignition performance
comparison of chemical
kinetics models for n-heptane
Kyle Niemeyer
Oregon State University
WSSCI Spring 2016 Meeting
21 March 2016
Contact: Kyle.Niemeyer@oregonstate.edu

2. Motivation
2

3. Motivation
1. Establish performance of various published models
for n-heptane
2

4. Motivation
1. Establish performance of various published models
for n-heptane
➡ PRF, TRF, & TRF+ethanol mixtures
2

5. Motivation
1. Establish performance of various published models
for n-heptane
➡ PRF, TRF, & TRF+ethanol mixtures
2. Enable more robust performance testing of models
2

6. Motivation
1. Establish performance of various published models
for n-heptane
➡ PRF, TRF, & TRF+ethanol mixtures
2. Enable more robust performance testing of models
➡ Open-source validation software, and publish full
set of experimental data used
2

7. Motivation
1. Establish performance of various published models
for n-heptane
➡ PRF, TRF, & TRF+ethanol mixtures
2. Enable more robust performance testing of models
➡ Open-source validation software, and publish full
set of experimental data used
3. Encourage openness in combustion/chemical
kinetics research
2

8. Similar work
3

9. Similar work
• Sheen & Tsang (2014)1: comparison of n-heptane
models
• Only three experimental ignition datasets
• Four models considered; LLNL model also here
• Olm et al. (2014 & 2015): comprehensive
performance comparison of models for hydrogen2
and syngas3 combustion
3

10. Models
4

11. Models
4
Name Coverage # Species # Reactions Ar? Reference
Tsurushima-2009 PRF 33 48 4
ERC-2013 PRF 73 454 5
Ogura-2007 PRF+EtOH 634 3724 ✓ 6
Saisirirat-2011 PRF+EtOH 1046 8576 7
CNRS-2009 TRF 536 2987 ✓ 8
Dalian-2013 TRF 56 191 9
Andrae-2013 TRF 138 641 ✓ 10
LLNL-2012 TRF 1388 10479 ✓ 11
Princeton-2009 TRF+EtOH 469 1267 ✓ 12
Cancino-2011 TRF+EtOH 1130 9158 ✓ 13
Tsinghua-2014 TRF+EtOH 91 411 ✓ 14
CRECK-2014 TRF+EtOH 317 12353 ✓ 15
Aachen-2015 TRF+EtOH 339 1693 ✓ 16

12. Experimental data
5

13. Experimental data
5
Study P (atm) T (K) ϕ
Vermeer et al.17 1.4–4.1 1270–1580 1.0
Burcat et al.18 2.0–11.8 1137–1661 0.5–2.0
Ciezki & Adomeit19 3.16–41.5 660–1350 0.5–3.0
Fieweger et al.20 39.5 700–1200 1.0
Colket & Spadaccini21 4.1–7.8 1229–1427 0.5
Horning et al.22 1.15–5.71 1329–1547 0.5–2.0
Gauthier et al.23 2–60 800–1400 1.0
Smith et al.24 1, 2 1150–1700 0.5–2.0
Herzler et al.25 49.3 720–1130 0.1–0.4
Sakai et al.26 2 1319–1567 1.0
Shen et al.27 10.5–53.6 786–1396 0.25–1.0
Hartmann et al.28 39.5 692–1275 0.5, 1.0
Vandersickel et al.29 19.7–64.2 700–1100 0.5–1.0
Karwat et al.30 9 660–707 1.0

14. 6

15. Approach
7

16. Approach
• Similar approach to that of Olm et al.2,3
:
7

17. Approach
• Similar approach to that of Olm et al.2,3
:
• Obtained experimental data and encoded into modified
ReSpecTh31
XML format
7

18. Approach
• Similar approach to that of Olm et al.2,3
:
• Obtained experimental data and encoded into modified
ReSpecTh31
XML format
• eval_kinetic_models32
software parsed XML files and
set up Cantera-based33
autoignition simulations
7

19. Approach
• Similar approach to that of Olm et al.2,3
:
• Obtained experimental data and encoded into modified
ReSpecTh31
XML format
• eval_kinetic_models32
software parsed XML files and
set up Cantera-based33
autoignition simulations
• Model performance with dataset evaluated using error
function
and absolute deviation function
7
Ei =
1
Ni
NiX
j=1
log ⌧exp
ij log ⌧sim
ij
(log ⌧exp
ij )
!2
Di =
1
Ni
NiX
j=1
log ⌧exp
ij log ⌧sim
ij
(log ⌧exp
ij )

20. The details: uncertainty
Dataset standard
deviation σi:
• Spline fit of
experimental data2,3
• σi = standard deviation
of difference between
data and fit
• Minimum allowable: 10%
8

21. The details: ignition modeling
9

22. The details: ignition modeling
• Most shock tube experiments: modeled as
adiabatic constant volume reactor
9

23. The details: ignition modeling
• Most shock tube experiments: modeled as
adiabatic constant volume reactor
• Cases with preignition pressure increase: reported
dP/dt employed using
9
P(t) = P0 +
Z tend
0
✓
dP
dt
◆
dt
v(t) = v0
⇢0
⇢(t) s0

24. The details: ignition modeling
• Most shock tube experiments: modeled as
adiabatic constant volume reactor
• Cases with preignition pressure increase: reported
dP/dt employed using
9
P(t) = P0 +
Z tend
0
✓
dP
dt
◆
dt
v(t) = v0
⇢0
⇢(t) s0
then volume history applied as reactor wall
velocity

25. The details: ReSpecTh
10
# n-heptane ignition delay from Colket and Spadaccini 2001
# P (atm), T (K), Ignition Delay (µs)
# Mole Fraction nC7H16 O2 Ar : 0.00192 0.04224 0.95584
7.72 ,1393 ,85
7.78 ,1299 ,345
7.04 ,1235 ,631
6.38 ,1299 ,348
7.53 ,1372 ,134
6.08 ,1236 ,678
7.35 ,1340 ,148
6.63 ,1328 ,211
6.94 ,1395 ,89
CSV file21

26. The details: ReSpecTh
10
Obtaining experimental data:
# n-heptane ignition delay from Colket and Spadaccini 2001
# P (atm), T (K), Ignition Delay (µs)
# Mole Fraction nC7H16 O2 Ar : 0.00192 0.04224 0.95584
7.72 ,1393 ,85
7.78 ,1299 ,345
7.04 ,1235 ,631
6.38 ,1299 ,348
7.53 ,1372 ,134
6.08 ,1236 ,678
7.35 ,1340 ,148
6.63 ,1328 ,211
6.94 ,1395 ,89
CSV file21

27. The details: ReSpecTh
10
Obtaining experimental data:
PDF table18
# n-heptane ignition delay from Colket and Spadaccini 2001
# P (atm), T (K), Ignition Delay (µs)
# Mole Fraction nC7H16 O2 Ar : 0.00192 0.04224 0.95584
7.72 ,1393 ,85
7.78 ,1299 ,345
7.04 ,1235 ,631
6.38 ,1299 ,348
7.53 ,1372 ,134
6.08 ,1236 ,678
7.35 ,1340 ,148
6.63 ,1328 ,211
6.94 ,1395 ,89
CSV file21

28. The details: ReSpecTh
10
Obtaining experimental data:
PDF table18
Aps
mild ignition Ts=1040 K
I I I I
t [ms3
I Fig. 2. Pressure-time histories for a s~oichio-
~- metric benzene-air mixture.
region the dependence of the ignition delay
time upon temperature can be expressed ap-
proximately by straight lines in the Arrhenius
plot. The corresponding global activation ener-
gies decrease with increasing pressure.
For Ps around 13.5 bar the dependence be-
comes strongly nonlinear in a temperature
range between 950 and 700 K. In this interme-
diate temperature region a decrease in ignition
delay time is observed with decreasing temper-
atures. This leads to an S-shaped curve with a
maximum and a minimum. Between both ex-
termal values the dependence possesses a neg-
ative temperature coefficient. The position of
this transition region shifts to higher tempera-
tures with increasing pressures Ps- In the low-
temperature region--below approximately 700
K--the dependence of the ignition delay time
upon temperature can again be expressed by a
linear dependence. Because the measuring time
of the shock tube is limited, the delay times
could be determined only above 660 K, so that
only a short part of the low-temperature region
could be investigated in our experiments. The
influence of pressure on the ignition delay is
most pronounced in the transition region,
smallest for low temperatures and of varying
degree in the high-temperature region, where
with increasing temperature this dependence
becomes smaller.
"1~z
[ms]
101
100
1o-1
162
,, 3.2bar ,,./--~-~.~ /.-'~
o 6.s ,, ./ '---J.//
O I£3 " / ' / n [] ..~-/
30 ,,,, .o
,~_ D,,- x i< 3 bar 1 Comoufofion
~o/"°E~/" × ~+.---+-.---L_._.+_.~..~" ~ X13 " ,, [ , " ,
t/~ / /" !.ine of /+0 " j el'. a[.
/.z~ ~/ ./ pressure variation
,/~// T=9/,0 K (Fig.11) T
/ 1200 1000 800 [K]
I I I i I I I I I l I
0:8 1.o 1.2 114 loooK
T
Fig. 3. Ignition delay times.
Figure19
# n-heptane ignition delay from Colket and Spadaccini 2001
# P (atm), T (K), Ignition Delay (µs)
# Mole Fraction nC7H16 O2 Ar : 0.00192 0.04224 0.95584
7.72 ,1393 ,85
7.78 ,1299 ,345
7.04 ,1235 ,631
6.38 ,1299 ,348
7.53 ,1372 ,134
6.08 ,1236 ,678
7.35 ,1340 ,148
6.63 ,1328 ,211
6.94 ,1395 ,89
CSV file21

29. The details: ReSpecTh
10
Obtaining experimental data:
PDF table18
Aps
mild ignition Ts=1040 K
I I I I
t [ms3
I Fig. 2. Pressure-time histories for a s~oichio-
~- metric benzene-air mixture.
region the dependence of the ignition delay
time upon temperature can be expressed ap-
proximately by straight lines in the Arrhenius
plot. The corresponding global activation ener-
gies decrease with increasing pressure.
For Ps around 13.5 bar the dependence be-
comes strongly nonlinear in a temperature
range between 950 and 700 K. In this interme-
diate temperature region a decrease in ignition
delay time is observed with decreasing temper-
atures. This leads to an S-shaped curve with a
maximum and a minimum. Between both ex-
termal values the dependence possesses a neg-
ative temperature coefficient. The position of
this transition region shifts to higher tempera-
tures with increasing pressures Ps- In the low-
temperature region--below approximately 700
K--the dependence of the ignition delay time
upon temperature can again be expressed by a
linear dependence. Because the measuring time
of the shock tube is limited, the delay times
could be determined only above 660 K, so that
only a short part of the low-temperature region
could be investigated in our experiments. The
influence of pressure on the ignition delay is
most pronounced in the transition region,
smallest for low temperatures and of varying
degree in the high-temperature region, where
with increasing temperature this dependence
becomes smaller.
"1~z
[ms]
101
100
1o-1
162
,, 3.2bar ,,./--~-~.~ /.-'~
o 6.s ,, ./ '---J.//
O I£3 " / ' / n [] ..~-/
30 ,,,, .o
,~_ D,,- x i< 3 bar 1 Comoufofion
~o/"°E~/" × ~+.---+-.---L_._.+_.~..~" ~ X13 " ,, [ , " ,
t/~ / /" !.ine of /+0 " j el'. a[.
/.z~ ~/ ./ pressure variation
,/~// T=9/,0 K (Fig.11) T
/ 1200 1000 800 [K]
I I I i I I I I I l I
0:8 1.o 1.2 114 loooK
T
Fig. 3. Ignition delay times.
Figure19
# n-heptane ignition delay from Colket and Spadaccini 2001
# P (atm), T (K), Ignition Delay (µs)
# Mole Fraction nC7H16 O2 Ar : 0.00192 0.04224 0.95584
7.72 ,1393 ,85
7.78 ,1299 ,345
7.04 ,1235 ,631
6.38 ,1299 ,348
7.53 ,1372 ,134
6.08 ,1236 ,678
7.35 ,1340 ,148
6.63 ,1328 ,211
6.94 ,1395 ,89
CSV file21 Email plea

30. The details: ReSpecTh
11
<commonProperties>
<property name="initial composition">
<component><speciesLink preferredKey="nC7H16" InChI="1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3"/>
<amount units="mole fraction">0.010</amount>
</component>
<component><speciesLink preferredKey="O2" InChI="1S/O2/c1-2"/>
<amount units="mole fraction">0.110</amount>
</component>
<component><speciesLink preferredKey="Ar" InChI="1S/Ar"/>
<amount units="mole fraction">0.880</amount>
</component>
</property>
</commonProperties>
<dataGroup id="dg1" label="ignition delay">
<dataGroupLink dataGroupID="" dataPointID=""/>
<property id="x1" label="T" name="temperature" units="K" description="Temperature behind reflected shock wave"/>
<property id="x2" label="P" name="pressure" units="atm" description="Pressure behind reflected shock wave"/>
<property id="x3" label="tau" name="ignition delay" units="us" description="Ignition delay time"/>
<dataPoint><x2>4.6600e+00</x2><x1>1.2600e+03</x1><x3>3.2300e+02</x3></dataPoint>
<dataPoint><x2>5.1700e+00</x2><x1>1.4100e+03</x1><x3>7.0000e+01</x3></dataPoint>
<dataPoint><x2>4.5200e+00</x2><x1>1.3230e+03</x1><x3>1.7000e+02</x3></dataPoint>
<dataPoint><x2>2.0300e+00</x2><x1>1.2680e+03</x1><x3>6.4700e+02</x3></dataPoint>
<dataPoint><x2>3.1500e+00</x2><x1>1.3410e+03</x1><x3>1.5500e+02</x3></dataPoint>
<dataPoint><x2>3.0800e+00</x2><x1>1.6020e+03</x1><x3>2.5000e+01</x3></dataPoint>
<dataPoint><x2>9.2300e+00</x2><x1>1.3610e+03</x1><x3>8.7000e+01</x3></dataPoint>
<dataPoint><x2>8.3400e+00</x2><x1>1.2860e+03</x1><x3>2.0000e+02</x3></dataPoint>
<dataPoint><x2>1.1810e+01</x2><x1>1.5650e+03</x1><x3>1.0000e+00</x3></dataPoint>
</dataGroup>
<ignitionType target="p" type="d/dt max" />
ReSpecTh XML

31. Model performance
12

32. 13
Error function

33. 14
Absolute deviation

34. 15
Analysis of Aachen-2015

35. 16
Analysis of Aachen-2015
*Outliers not displayed

36. 17
Aachen-2015 absolute deviation

37. Discussion
18

38. Discussion
• Best performing models: Cancino-2011,
Tsurushima-2009, ERC-2013, Dalian-2013, &
Aachen-2015
18

39. Discussion
• Best performing models: Cancino-2011,
Tsurushima-2009, ERC-2013, Dalian-2013, &
Aachen-2015
• Tsurushima-2009, ERC-2013, & Dalian-2013: reduced
models, with optimized rate parameters based on
experimental data.
18

40. Discussion
• Best performing models: Cancino-2011,
Tsurushima-2009, ERC-2013, Dalian-2013, &
Aachen-2015
• Tsurushima-2009, ERC-2013, & Dalian-2013: reduced
models, with optimized rate parameters based on
experimental data.
• Aachen-2015: calibrated using uncertainty
quantification technique
18

41. Discussion
• Best performing models: Cancino-2011,
Tsurushima-2009, ERC-2013, Dalian-2013, &
Aachen-2015
• Tsurushima-2009, ERC-2013, & Dalian-2013: reduced
models, with optimized rate parameters based on
experimental data.
• Aachen-2015: calibrated using uncertainty
quantification technique
• Room for improvement in all models
18

42. Future work
19

43. Future work
• This work is first step towards comparison of
models for ignition of PRFs, TRFs, and TRF+EtOH
mixtures.
19

44. Future work
• This work is first step towards comparison of
models for ignition of PRFs, TRFs, and TRF+EtOH
mixtures.
• Explore alternate means to estimate
experimental variability
19

45. Future work
• This work is first step towards comparison of
models for ignition of PRFs, TRFs, and TRF+EtOH
mixtures.
• Explore alternate means to estimate
experimental variability
• All experimental data in XML format and
automatic analysis software
eval_kinetic_models will be released openly.
19

46. Thank you! Questions?
20
Acknowledgements: Dr. Bryan Weber; OSU School of Mechanical,
Industrial, and Manufacturing Engineering

47. Thank you! Questions?
20
?
Acknowledgements: Dr. Bryan Weber; OSU School of Mechanical,
Industrial, and Manufacturing Engineering

48. Thank you! Questions?
20
?
Acknowledgements: Dr. Bryan Weber; OSU School of Mechanical,
Industrial, and Manufacturing Engineering

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22