Fuel 289 (2021) 119767

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Fuel
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Full Length Article

A merged kinetic mechanism study of two aviation surrogate fuels

Dong-Xu Tian a, b, Yue-Xi Liu a, b, Bing-Yin Wang a, b, Zhen-Yu Tian a, b, *
a
Institute of Engineering Thermophysics, Chinese Academy of Sciences, 11 Beisihuanxi Rd., Beijing 100190, China
b
University of Chinese Academy of Sciences, 19A Yuquan Rd., Beijing 100049, China

A R T I C L E I N F O A B S T R A C T

Keywords: A detailed chemical reaction kinetic mechanism involving 1181 species and 6964 reactions was developed for
Aviation surrogate fuel the combustion of two-components (surrogate A) and three-components (surrogate B) surrogate fuels for JP-8
Kinetic mechanism and RP-3. The low temperature oxidation characteristics of the two surrogate fuels were compared regarding
Low temperature oxidation
the aspects of components difference, negative temperature coefficient (NTC), intermediates and products for­
Ignition delay times
mation. The surrogate A consists of 77.0% n-decane (NC10H22) and 23.0% 1,3,5-trimethylbenzene (T135MB) by
Rate of production analysis
Sensitivity analysis mole fraction. The composition of surrogate B is 66.2% n-dodecane (NC12H26), 15.8% n-propylbenzene (NPB or
A1C3H7) and 18.0% 1,3,5-trimethylcyclohexane (T135MCH) by mole fraction. The initial reaction temperature,
NTC temperature range and fuel depletion temperature of surrogate A are significantly lower than those of
surrogate B. Surrogate A tends to produce more aromatics and oxygenates than surrogate B in terms of quantity
and type. Acetaldehyde was observed in the oxidation of the two surrogate fuels, while methanol, ethanol,
acrylaldehyde, 1-propanol, 2-propanol and acetone were only detected in surrogate A oxidation. According to
ROP analysis, T135MB is consumed mainly by methyl abstraction reactions. However, consumption of NPB is
dominated by decompositions on the propyl group. Sensitivity analysis indicates that the reactions
H2O2(+M)<=>OH + OH(+M) and HO2 + HO2<=>H2O2 + O2 are the most promoting and inhibiting reactions
on T135MB and NPB consumption. Moreover, the present mechanism could reproduce the ignition delay times of
JP-8 and RP-3 surrogates. As the merged mechanism could simulate the macro and micro characteristics of fuel
and surrogate fuel reasonably, it will be helpful to deepen the understanding of combustion process of aviation
fuels.

1. Introduction and cycloalkane. n-Decane is an important component to simulate the

As the major energy source of aircraft engine, aviation fuels are al­
ways considered upon its combustion efficiency and pollution. However,
aviation kerosene is a complex mixture of hydrocarbons including
hundreds of components, such as alkanes, cycloalkanes and aromatic
hydrocarbons [1–4]. The complexity of the fuel composition cause that
it is impossible to build a detailed reaction kinetic mechanism for the
actual aviation fuel. In order to study the combustion chemistry mech­
anism of aviation fuels, surrogate fuels have been widely used for
mechanism establishment in the past decades. Surrogate components
are selected based on the components of jet fuels, which should repre­
sent the physical properties, chemical properties, or combustion prop­
erties (kinetic, speed or efficiency of combustion) of the jet fuels.
In recent years, it is gradually accepted to study the combustion
characteristics of actual aviation fuel by building surrogate fuels with
specific components. Surrogate fuels usually include n-alkane, aromatic
alkanes in the fuel. Kerosene Jet-A1 and n-decane have been studied
experimentally in a jet-stirred reactor (JSR) at atmospheric pressure and
four surrogate fuels: 100% n-decane (NC10H22); NC10H22 and n-pro­
pylbenzene (NPB, A1C3H7) (74%/26%mol); NC10H22 and n-propylcy­
clohexane (74%/26% mol); NC10H22, NPB, and n-propylcyclohexane
(74%/15%/11% mol) were used to simulate kerosene experiment by
Dagaut et al. [5] where the 3-components surrogate fuel could best
simulate the experimental results. After that, several studies of surrogate
fuels were performed including flame, low-temperature oxidation and
high pressure ignition [1–4,6–8]. Kang et al. [7] studied the autoignition
characteristics of Jet-A, surrogates (UM I and UM II) and single
component, namely n-dodecane (NC12H26), iso-cetane, methyl­
cyclohexane (MCH), decalin and toluene, based on physical and chem­
ical properties which indicate that decalin as a cycloalkane could
improve physical properties of the surrogates obviously. Besides, Kuk­
kadapu et al. [9] studied the kinetic mechanism of surrogate

* Corresponding author at: Institute of Engineering Thermophysics, Chinese Academy of Sciences, 11 Beisihuanxi Rd., Beijing 100190, China.
E-mail address: tianzhenyu@iet.cn (Z.-Y. Tian).

https://doi.org/10.1016/j.fuel.2020.119767
Received 30 August 2020; Received in revised form 9 November 2020; Accepted 11 November 2020
Available online 4 December 2020
0016-2361/© 2020 Elsevier Ltd. All rights reserved.
D.-X. Tian et al. Fuel 289 (2021) 119767

Table 1 studied by some groups [14–19]. Zhang et al. [14] studied the auto-
Experimental conditions. ignition characteristics of RP-3 jet fuel and proposed using a mixture
Fuel Surrogate A (Jet-A) Surrogate B (RP-3) of a mixture of 88.7% NC10H22 and 11.3% 1,2,4-trimethylbenzene by
mole as a surrogate for RP-3 fuel. The mixture showed good agreement
XNC12H26 – 0.00331
XT135MCH – 0.00090 with experimental results of real RP-3. Zheng et al. [15] used GC and
XNPB – 0.00079 GC–MS to detect the components of RP-3 jet fuel, and reported that RP-3
XNC10H22 0.00770 – is composed of 53.0% alkanes, 4.6% aromatics, 37.7% naphthenes and
XT135MB 0.00230 – other species and proposed that aromatic components in RP-3 fuel is
XO2 0.07230 0.04140
XAr 0.91770 0.95360
lower than JP-8 and Jet-A fuels. In addition, Zheng et al. [15] presented
XTFMF 0.01000 0.00500 a 4-components RP-3 surrogate fuel (40% NC10H22, 42% NC12H26, 13%
TFR (sccm) 1000 1000 ethycyclohexane and 5% p-xylene by molar fraction) which showed the
τ (s) 1.06–2.33 1.06–2.02 physical and chemical similarity compared to the real RP-3 fuel. Xu et al.
Temperature (K) 500–1100 575–1100
[16] present a 3-components surrogate consists with 66.2% NC12H26,
Equivalence Ratio 2.0 2.0
P (atm) 1.0 1.0 18.0% 1,3,5-trimethylcyclohexane (T135MCH), and 15.8% NPB to
study the ignition delay times of RP-3 jet fuel in a high pressure shock
Note: TFR refers to total flow rate; NC12H26, T135MCH, NPB, NC10H22 and
tube. The simulation results of this surrogate for RP-3 could reproduce
T135MB stand for n-dodecane, 1,3,5-trimethylcyclohexane, n-propylbenzene, n-
the high temperature ignition characteristics of RP-3 kerosene. Based on
decane and 1,3,5-trimethylbenzene; TFMF refers to total fuel mole fraction; τ
refers to residence time, respectively.
this study, Liu et al. [20] investigated the oxidation, high pressure
ignition and flame speed of this surrogate and presented a comprehen­
sive kinetic model. The comprehensive kinetic model could match the
experimental results well.
components which show that the structure of aromatics has a significant
Although there have been a lot of experimental or modeling studies
effect on the combustion characteristics, especially on ignition
on surrogate fuels, the comparative study of JP-8 and RP-3 fuels are
characteristics.
scarce. It is interesting to analyze the difference between the JP-8 and
Several research groups have carried out experiments and mecha­
RP-3 fuel by comparing the combustion characteristics of their surrogate
nism studies on surrogate fuel of Jet A and JP-8 aviation kerosene.
fuels, due to sufficient works showing that surrogate fuels with
Among these studies, a surrogate fuel called Aachen surrogate (74%
reasonable components could reproduce the combustion process of
NC10H22 and 26% 1,2,4-trimethylbenzene) presented by Honnet et al.
target fuel. It is more reasonable to compare the combustion charac­
[10] was widely used in the simulation of jet fuels. It is very similar for
teristics of JP-8 and RP-3 surrogate fuels by building a merged
critical conditions of extinction, autoignition, and volume fraction of
mechanism.
soot measured in laminar non premixed flows burning between Aachen
This work focuses on the establishment of a merged mechanism for
surrogate and kerosene. Gehmlich et al. [11] studied the influence of
combustion of surrogate fuels. The components of NC10H22, T135MB,
pressure on critical extinction conditions of laminar non-premixed
NC12H26, NPB and T135MCH have been proved to be effective to
flames of hydrocarbon fuels, jet fuels, and surrogates (surrogate C:
structure surrogates. Therefore, the subset mechanisms of these com­
80% NC10H22 and 20% 1,3,5-trimethylbenzene (T135MB); surrogate C’:
ponents were combined. Based on an updated mechanism, the results of
49.6% NC12H26, 24.3% iso-octane, 19.8% NPB, and 6.3% T135MB). The
oxidation experiments of JP-8 and RP-3 surrogate fuels were reproduced
experiment results show that surrogate C’ could simulate the extinction
[13,20]. Besides, the flux and sensitivity analysis are carried out for the
curve JP-8 well at moderate pressures. Wang et al. [12,13] studied a
consumption process of aromatics in fuel components. These results will
similar surrogate (74% NC10H22 and 26% T135MB) in 2018 and
enrich the mechanism database of surrogate fuels and deepen the un­
developed a detailed mechanism to emulate its oxidation and high
derstanding about combustion processes of aviation surrogate fuels.
pressure ignition. The ignition delay characteristics of JP-8 fuel could be
reasonably simulated by this surrogate fuel.
2. Experimental
RP-3 is the most widely used jet fuel in China. Recently, attention has
been paid to the research of RP-3 surrogates fuel due to few studies on
The experiments of JP-8 and RP-3 surrogates were performed and
chemical mechanism of RP-3 fuel. The surrogate fuels of RP-3 have been
presented in previous works [13,20]. Experiments of these surrogate

Table 2
Important reaction pathways updated and added in the mechanism.
Number Reactions A n Ea Ref.
a
R3874 D13MCPDJ<=>C5H4CH3CH2 6.00E+12 0.00 50,400.00
b
R3875 C5H4CH3CH2<=>S6XMCH13E 1.40E+13 0.00 17,400.00
c
R3876 CH3C6H4CH2O<=>A1CH3 + HCO 2.37E+32 − 6.10 28,810.00
c
R3877 D35MB1CH2O<=>D13MB + HCO 2.37E+32 − 6.10 28,810.00
d
R3878 A1CH2O<=>A1 + HCO 2.37E+32 − 6.10 28,810.00
e
R3879 D35MB1CH2O<=>D13MBJ + CH2O 7.21E+33 − 6.21 36,850.00
e
R3880 CH3C6H4CH2O<=>C6H4CH3 + CH2O 7.21E+33 − 6.21 36,850.00
d
R3881 A1CH2O<=>A1-+CH2O 7.21E+33 − 6.21 36,850.00
f
R4016 CH3C6H4CH2CH3 + H<=>A1C2H5 + CH3 9.49E+05 2.00 944.00

Note: The rate constants are given in the form k = A⋅Tn⋅exp(-Ea/RT), where A has units of cm, mol and s, T has units of K, and Ea has units of kcal/mol.
a
Rate constants referred to the analogous reactions of methylcyclopentadienyl radical proposed by Lifshitz et al. [34].
b
Rate constants referred to the estimated value proposed by Gudiyella et al. [30].
c
Rate constants referred to the reaction of A1CH2O<=>A1 + HCO proposed by Da Silva et al. [31].
d
Rate constants referred to the value proposed by Da Silva et al. [31].
e
Rate constants referred to the reaction of A1CH2O<=>A1-+CH2O proposed by Da Silva et al. [31].
f
Rate constants referred to the reaction of A1CH3 + H<=>A1 + CH3 proposed by Ellis et al. [32].

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D.-X. Tian et al. Fuel 289 (2021) 119767

Table 3
Intermediates and products identified in the oxidation of surrogate fuels.
Formula Species Surrogate A Surrogate B

XM XM/MFuel.in TF/K TM/K XM XM/MFuel.in TF/K TM/K

H2 Hydrogen 1.95E− 02 1.95E+00 775 1100 1.59E− 02 3.17Eþ00 950 1100

CO Carbon monoxide 5.16E− 02 5.16E+00 550 1025 3.81E− 02 7.62Eþ00 600 1100
CO2 Carbon dioxide 1.02E− 02 1.02E+00 550 1100 5.10E− 03 1.02E+00 600 1100
CH4 Methane 8.72E− 03 8.72E− 01 750 1100 3.73E− 03 7.46E− 01 825 1075
C2H2 Acetylene 1.55E− 04 1.55E− 02 900 1100 4.73E− 05 9.46E− 03 725 950
C2H4 Ethylene 6.11E− 04 6.11E− 02 550 925 5.89E− 03 1.18E+00 600 975
C2H6 Ethane 3.61E− 05 3.61E− 03 700 975 2.52E− 04 5.05E− 02 825 1000
C3H4-A Allene – – – – 9.00E− 06 1.80E− 03 650 700
C3H4-P Propyne 2.52E− 06 2.52E− 04 550 925 2.67E− 04 5.33E− 02 650 900
C3H6 Propylene 1.44E− 04 1.44E− 02 575 875 1.37E− 03 2.74E− 01 625 925
C3H8 Propane 4.37E− 06 4.37E− 04 775 925 2.75E− 05 5.50E− 03 650 1000
C4H6-13 Butadiene 1.44E− 06 1.44E− 04 575 875 1.53E− 04 3.06E− 02 700 950
NC4H8 Butylene 2.07E− 04 2.07E− 02 600 800 4.68E− 04 9.36E− 02 600 900
IC4H8 iso-Butene 5.74E− 05 5.74E− 03 650 800 7.76E− 05 1.55E− 02 600 900
IC4H10 iso-Butane 1.14E− 04 1.14E− 02 800 1100 – – – –
N-C7H14 Heptene – – – – 7.10E− 05 1.42E− 02 625 900
N-C8H16 Octene – – – – 4.83E− 05 9.66E− 03 625 875
A1 Benzene 3.87E− 04 3.87E− 02 550 1000 – – – –
A1CH3 Toluene 7.91E− 05 7.91E− 03 550 900 – – – –
A1C2H3 Styrene 7.51E− 05 7.51E− 03 550 750 – – – –
A1C2H5 Ethylbenzene 1.27E− 05 1.27E− 03 550 800 – – – –
A1(CH3)2–12 o-Xylene 2.54E− 05 2.54E− 03 550 600 – – – –
A1(CH3)2–13 m-Xylene 1.92E− 04 1.92E− 02 550 800 – – – –
A1(CH3)2–14 p-Xylene 1.20E− 05 1.20E− 03 550 800 – – – –
A1C3H7 n-Propylbenzene 1.12E− 03 1.12E− 01 550 750 – – – –
A1CH(CH3)2 iso-Propylbenzene 2.59E− 05 2.59E− 03 550 750 – – – –
T124MB 1,2,4-Trimethylbenzene 3.76E− 06 3.76E− 04 600 800 – – – –
T135MB 1,3,5-Trimethylbenzene – – – – 1.10E− 04 2.20E− 02 600 750
A1CH2CHCH2 2-Propenylbenzene – – – – 4.04E− 05 8.08E− 03 600 750
A1CHCHCH3 1-Propenylbenzene – – – – 1.27E− 05 2.54E− 03 600 750
C14H14 Bibenzyl – – – – 4.90E− 05 9.80E− 03 600 750
A1OH Phenol – – – – 8.33E− 04 1.67E− 01 600 750
CH3OH Methanol 4.45E− 04 4.45E− 02 550 750 – – – –
CH3CHO Acetaldehyde 1.70E− 03 1.70E− 01 550 675 6.62E− 04 1.32E− 01 600 900
C2H5OH Ethanol 2.91E− 05 2.91E− 03 550 775 – – – –
C2H3CHO Acrylaldehyde 1.95E− 03 1.95E− 01 550 850 – – – –
C3H7OH 1-Propanol 8.66E− 05 8.66E− 03 550 850 – – – –
CH3CHOHCH3 2-Propanol 1.93E− 06 1.93E− 04 750 900 – – – –
CH3COCH3 Acetone 1.74E− 04 1.74E− 02 575 800 – – – –

Note: XM refers to maximum mole fraction for formation of species; TF refers to initial temperature for formation of species; TM refers to the temperature relating to the
peak mole fraction; XM/MFuel.in refers to normalized mole fraction which equals to maximum mole fraction divided by inlet fuel; the values in bold are with bigger XM/
MFuel.in ones for a specific species.

fuels were performed in the low temperature oxidation installation
which has been described previously [21]. Only a brief introduction is
given here. The experiments were performed in a spherical jet-stirred
reactor (JSR) which is making by fused quartz. The volume of the
reactor is 65 cm3 with the diameter of 5 cm. Four nozzles with different
injection directions are arranged in the reactor to produce turbulent jets
and gas mixture. The combustion of jet fuel in the gas turbine is a very
complex process, involving multiple disciplines such as flow, heat
transfer and chemical reaction while the reaction process changes with
space and time. The JSR provides an approximate 0-dimensional reac­
tion condition, which makes the chemical reaction process decoupled
from the complex heat and mass transfer process. Besides, the mole
fraction of products as a function of different parameters such as tem­
perature, pressure, residence time and equivalence ratio can be obtained
by using appropriate analytical equipment, which can be used for the
study of detailed reaction mechanism.
The experimental temperature range is from 500 to 1100 K for JP-8
surrogate (surrogate A) and from 575 to 1100 K for RP-3 surrogate
(surrogate B). The detailed experimental conditions are shown in
Table 1. The surrogate fuels were injected into an evaporation tank by a
high-pressure infusion pump and evaporated at 473 K. The flow rates
were controlled by MKS mass-flow controllers. The pipes before and
after JSR were preheated to 473 K to avoid condensation of fuels and
products. A K-type thermocouple located at the center of the JSR was
used to measure the reaction temperature. Online GC and GC–MS were
equipped to qualify the chemical structures and quantify the mole
fractions of reactants, products and intermediates. Two different de­
tectors were used on GC. TCD was used to analyze H2, CO, CO2 and CH4.
Light hydrocarbons and aromatics were quantified by FID detector with
chromatographic columns of Al2O3-KCl and HP-INNOWax, respectively.
The calibration was performed by injecting known amounts of the
standard gas. The detection threshold of GC was about 0.1 ppm for FID
and 10 ppm for TCD. The estimated uncertainty was about ± 5% for
major species and ± 10% for intermediates.
3. Modeling
An updated detailed mechanism came from the surrogate mecha­
nisms presented by Wang et al. [13], and Liu et al. [20]. The updated
surrogate mechanism was established based on previous works
[13,20–22]. The NC10H22 mechanism proposed by Biet et al. [23], the
T135MB sub-mechanism from Diévart et al. [24] with the modification
by Wang et al. [12], the NPB sub-mechanism presented by Liu et al. [25],
NC12H26 sub-mechanism developed by Banerjee et al. [26], and
T135MCH sub-mechanism estimated from methylcyclohexane pre­
sented by Wang et al. [27] were employed in the present merged model.

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D.-X. Tian et al. Fuel 289 (2021) 119767

intermediates, including inorganic, aliphatic, aromatic, alcohol and

aldehyde products, were detected in the surrogate A oxidation, while
only 22 products and intermediates were detected in the surrogate B
oxidation. Normalized mole fractions of aliphatics, oxygenates and ar­
omatics in surrogate A and B oxidation process were shown in Fig. 1.
More aliphatic species were detected in surrogate B oxidation, while
more oxygenated and aromatic species were detected in surrogate A
oxidation process. The oxidation of surrogate B tends to produce less
pollutants such as aromatics and aldehydes.
The simulated results compared to the experimental data are pre­
sented in Figs. 2–5. Fig. 2 shows the profiles of the fuels. To compare the
difference between surrogates A and B in the oxidation experiment, the
concentration of carbon atoms of the surrogates A and B at the outlet
was divided by the concentration of carbon atoms at the inlet. The
normalized result is shown in Fig. 2a. The mole fractions of each com­
pounds are shown in the Fig. 2b-2f. The surrogate A begins to consume
at a lower temperature and has more significant NTC behavior than
those of surrogate B. In general, the deviation between experimental
data and simulation results is acceptable. The NTC region of surrogate A
starts from 500 K and ends at 775 K, where the maximum fuel con­
sumption is at 600 K with about 80% n-decane and 50% T135MB
consumed. The NTC region of surrogate B is narrower than the region of
surrogate A. The onset temperature is 625 K and the end point is 775 K,
the same as surrogate A. The NTC region of surrogate B reaches the
bottom at 675 K. The appearance of the NTC regions are dominated by
long chain alkanes, which are the major components of these two sur­
rogate fuels. The alkane concentration in surrogate A (74% NC10H22) is
higher than the surrogate B (66.2% NC12H26) and the molecular mass of
NC10H22 is lighter than NC12H26, so the NTC region onset of surrogate A
is lower than the that of surrogate B. In the meantime, the consumption
of aromatic components are also affected by NTC effect from alkanes.
Fig. 3 exhibits experimental and simulated results of the major
Fig. 1. Normalized mole fractions of aliphatics, oxygenates and aromatics
products. The two surrogate fuels produce CO, CO2 and H2 in a similar
during the JSR oxidation experiments of surrogate A (τ = 1.06–2.33) and B (τ
tendency. Among them, CO and CO2 show significant NTC effects under
= 1.06–2.02) at 1 atm and an equivalence ratio (ϕ) of 2.0.
low temperature. The final mole fractions of CO, CO2, and H2 in the
oxidation of surrogate B are higher than those of surrogate A, because
The coupled reactions in two surrogate mechanisms were estimated
the average molecular formula of surrogate B (C11.0H22.3) is larger than
mostly based on the reactions reported by Biet et al. [23], Zeng et al.
surrogate A (C9.8H19.7) which lead to more production of CO, CO2, and
[28] and Sivaramakrishnan et al. [29].
H2 under the same inlet concentration. The simulation results of CO2 in
Besides, several elementary reactions were updated or added in the
surrogate A oxidation are obviously different from the experimental
mechanism to make the reaction pathways more complete. The impor­
results. It could be attributed to that the formation paths and reaction
tant reaction pathways are shown in Table 2. The detailed mechanism
constants related to CO2 are not accurate enough in the mechanism. In
and chemical structures are available in the Supplemental Material
general, this mechanism could successfully predict the mole fractions of
(SM). Due to under-predictions of aromatics in the surrogate A oxidation
these major products, especially the CO2 production under low tem­
[13], the reaction pathways related to the formation or consumption of
perature (NTC region) which was not accurately predicted previously
benzene (A1), toluene (A1CH3), ethylbenzene and m-xylene were
[20].
added. The reaction pathways from 1,3-dimethylcyclopentadiene
Figs. 4 and 5 show the mole fraction profiles of alkanes, aromatics,
radical (D13MCPDJ) to generate S6XMCH13E proposed by Gudiyella
aldehydes, and ketones measured in the oxidation process of surrogates
et al. [30] were added into the mechanism. The rate constants (R3876,
A and B. For surrogate A shown in Fig. 4, the mechanism could repro­
R3877, R3879 and R3880) of removal of CH2O group on benzene ring
duce the mole fraction profiles of several important intermediates
(CH3C6H4CH2O and D35MB1CH2O) to form HCO and CH2O radicals
reasonably. For CH4, the simulation results can match the experimental
were based on the reactions (R3871 and R3881) proposed by Da Silva
results very well. It should be noted that C2 and C3 species like C2H4,
et al. [31]. The rate constants of CH3C6H4CH2CH3 + H<=>A1C2H5 +
C2H6, C3H6 and C3H8 have deviations between experimental and
CH3 referred to the reaction of A1CH3 + H<=>A1 + CH3 proposed by
modeling results. According to ROP analysis, these C2 and C3 species are
Ellis et al. [32]. The updated mechanism is composed of 1181 species
generated mainly from alkanes decomposition. C2H6 is mainly formed
and 6964 reactions. The simulation work was performed by using
from the combination of CH3 radicals which are generated from NC3H7
CHEMKIN II software [33]. The PSR and SENKIN codes were used to
radicals decomposition. C2H4 and C3H8 are formed from C2H5 which are
calculate the speciation results of oxidation and ignition delay times
originated from decomposition of the PC4H9 radicals. C3H6 is an
(IDT), respectively.
important product of C10H21 radical decomposition. Both NC3H7 and
PC4H9 are also products of C10H21 radicals decomposition. NC4H8 is also
4. Results and discussion
a product formed from C10H21 radical by β-scission. Therefore, updating
the reaction rate constants of C10H21 radicals decomposition might
4.1. Mole fraction profiles
improve the accuracy of this mechanism. For CH3CHO and C2H3CHO,
the mechanism can predict their change trend reasonably, though the
The experimental data involved in this work are from the previous
results have a deviation of 2–3 times. For the aromatics like A1, A1CH3
work [13,20], as shown in Table 3. More than 30 products and
and m-xylene, the accuracy of simulated results has been significantly

4
D.-X. Tian et al.
Fig. 2. Mole fraction profiles of surrogate A (black, τ = 1.06–2.33) and B (red, τ = 1.06–2.02) during the JSR oxidation experiments at 1 atm and an equivalence
ratio (ϕ) of 2.0. Symbols and lines represent experimental and simulated results, respectively. (For interpretation of the references to colour in this figure legend, the
reader is referred to the web version of this article.)
improved. Most of these three aromatics were formed from T135MB
decomposition.
The simulated results of surrogate B are shown in Fig. 5. It can be
seen that the mechanism could successfully reproduce the formation and
consumption curves of intermediates. The simulated results of CH4
shows a good agreement with the experimental data. The formation
pathways of CH4 are very similar with those of surrogate A. H-abstrac­
tion reactions of CH2O, C2H4, C2H3CHO and H2O2 radicals reacting with
CH3 radicals are the main routes to generate CH4 which account for
65.4%. Simulated results of other light hydrocarbons such as C2H4,
C3H6, C3H8 and NC4H8 could match the experimental data very well.
According to ROP analysis, most of light hydrocarbons come from heavy
hydrocarbons decomposition and recombination with CH3 radicals.
However, the generation pathways of C3H6 show an obvious difference
with surrogate A. Part of C3H6 (37.15%) are formed from T135MCH
decomposition products.
This mechanism overestimated the production of C4H6-13 and
NC8H16 at NTC region. According to ROP analysis, C4H6-13 is a
decomposition product of C5-C10 alkenes by reacting with OH radicals,
which reactions are global reactions and not accurate enough. The
decomposition of C12H25 radicals is an important source of NC8H16.
Besides, the changing trend of CH3CHO was successfully predicted in the
NTC region with a reasonable overestimation. Aromatic intermediates,
A1CH2CHCH2 and A1CHCHCH3, are generated from NPB by H-
abstraction and β-scission. This mechanism could catch the changing
5
Fuel 289 (2021) 119767
trend of A1CH2CHCH2 well, though the peak temperature in the NTC
region was a little lower than experiment data. Simulated result of
A1CHCHCH3 is unsatisfactory due to obvious deviation at peak tem­
perature and peak value. It could be attributed to that in the oxidation
process of surrogate B, the reaction rate constants related to
A1CHCHCH3 formation were underestimated.
4.2. ROP analysis
In order to illustrate the consumption pathways of the surrogate
components, ROP analysis was performed. The contribution of
elementary reactions involving surrogates A and B consumption from
500 to 1100 K were shown in the Figs. 6 and 7. The important
elementary reactions related to surrogate fuels consumption were shown
in Tables 4 and 5. As presented in Fig. 6, consumption patterns of
NC10H22 are very similar to those of T135MB. H abstraction reactions by
OH, H and HO2 radicals play important roles on NC10H22 and T135MB
consumption which account for more than 75% of NC10H22 and T135MB
consumption from 500 to 1100 K. At temperatures lower than 1000 K,
the proportions of H abstraction reactions caused by OH radicals are
dominant, and show a significant decreasing trend with temperature
increasing. H abstraction reactions by HO2 show an opposite trend
compared with these by OH radicals at temperatures lower than 900
K⋅H2O2 is an important intermediate related to consumption of HO2 and
formation of OH radicals. The ratio of H2O2 generated from HO2 show a
D.-X. Tian et al.
Fig. 3. Mole fraction profiles of the major products during the JSR oxidation
experiments of surrogate A (black, τ = 1.06–2.33) and B (red, τ = 1.06–2.02) at
1 atm and an equivalence ratio (ϕ) of 2.0. Symbols and lines represent exper­
imental and simulated results, respectively. (For interpretation of the references
to colour in this figure legend, the reader is referred to the web version of
this article.)
similar trend compared with H abstraction of NC10H22 which is sus­
pected to be one reason of this result. The ratio of H abstraction by H
radicals and dissociation reactions of NC10H22 shows a significant in­
crease at temperatures higher than 1000 K. It could be attributed to the
high activation energy barrier of such reactions which rates increase
significantly in the high temperature region.
Consumption ratios of surrogate B were shown in Fig. 7. Similar to
the consumption of surrogate A, H abstraction reactions by OH are main
consumption paths of surrogate fuels at temperatures lower than 1000
K. H abstraction reactions by HO2 radicals show an opposite trend
compared with these reactions by OH radicals. At temperatures higher
than 1000 K, the effect of H abstraction reactions by H radicals on fuel
consumption increase significantly which become the main consump­
tion paths of surrogate B. Different from surrogate A consumption, the
coupling reactions between fuel molecules are important consumption
paths at temperatures lower than 600 K. Because of more reaction po­
sitions on the molecules, the main consumption pathways of T135MCH
and NPB account more complicated than those of T135MB.
According to ROP analysis, the aromatics in the oxidation of surro­
gates A and B are mainly from the aromatic components in the surrogate
fuels. To illustrate the major reaction channels of aromatic compounds
in the surrogate fuel, the flux analysis for consumption of T135MB
6
Fuel 289 (2021) 119767
(53.9% conversion at 625 K and 44.3% conversion at 850 K) and NPB
(39.3% conversion at 675 K and 59.5% conversion at 875 K) of surrogate
fuels under NTC and intermediate-temperature region have been per­
formed in Figs. 8 and 9. H-abstraction reactions of methyl group with O,
OH, HO2 and other radicals are the main consumption paths of T135MB
which proportions are more than 90% at 625 and 850 K. However, it is
difficult to trigger the H-abstraction reactions on benzene ring because
the hydrogen atom on the benzene ring is very stable. In addition, the
methyl group on the benzene ring could also be replaced by H radical to
produce m-xylene directly, but the proportion is much lower, which is
only 1.0% at 625 K and 2.8% at 850 K, compared with H abstraction
reactions. The consumption routes of NPB are more complicated than
these of T135MB. H abstraction reactions on propyl group of NPB to
form A1CH2CH2CH2 and A1CHCH2CH3 radicals are the two main con­
sumption pathways. More than 90% of NPB was consumed by these two
paths. Though, most of A1CHCH2CH3 generate NPB in reverse at 625 K.
The other two secondary consumption channels are H abstraction re­
actions to produce A1CH2CHCH3 radicals and H addition reaction to
produce A1 and C3H7 radical which is not shown in Fig. 9 (see SM).
A1C2H3, which could directly or indirectly produce by A1CHCH2CH3,
A1CH2CHCH3 or A1CH2CH2CH2, is an important intermediate of NPB
decomposition. Most of A1C2H3 (70.7% at 625 K and 63.3% at 850 K)
was consumed by H abstraction reactions to form A1CCH2 and A1CHCH.
Part of A1C2H3 could also decompose to A1- and A1CH2 radicals
directly. These minor consumption pathways of A1C2H3 are not shown
in the Fig. 9 but shown in SM.
In general, the consumption paths of T135MB are mainly a series of
dehydrogenation, oxidation and oxygenated branch chain removal re­
actions, which cause three methyl groups to be removed one by one. A
series of reactions following the sequence –CH2 → –CH2O → –CH2OH →
–CHOH → –CHO → –CO play important roles in the decomposition
progress of T135MB. The consumption process of NPB is dominated by
decomposition reactions on branched chain which include dehydroge­
nation, isomerization, C–C bond breaking, and oxidation reactions
which cause the length of the branch to be gradually shortened and
finally detached. The methyl group in NPB consumption progress shares
the same consumption path with in T135MB. In addition, the pathways
of benzene formation are quite similar. A1CH3 reacts with H radical to
form S6XMCH13E radical which, then, decomposes to A1 and CH3
radicals.
4.3. Sensitivity analysis
The results of sensitivity analysis related to T135MB and NPB in the
oxidation of the two surrogate fuels are shown in Figs. 10 and 11. Except
H-abstraction reactions on T135MB by OH and HO2 and H-abstraction
reactions on A1C3H7 by OH and O2, the initial reactions of the fuels show
neither a significant positive nor negative effect on the consumption of
aromatics in surrogate fuels. However, the elementary reactions related
to light hydrocarbon radicals formation or consumption have significant
effects on the decomposition of NPB and T135MB due to the large
amount of straight alkanes in surrogate fuels which can decompose into
light hydrocarbon radicals. Besides, the transformation among OH, HO2
and H2O2 also show an obvious impact on the fuel consumption. The
reaction H2O2(+M) = OH + OH(+M) and HO2 + HO2 = H2O2 + O2 are
the most promoting and inhibiting reactions, for T135MB and NPB at
low temperature, respectively. This is consistent with the previous ROP
analysis results, where H-abstraction reactions by OH and HO2 radicals
are the main consumption pathways at low temperature. In the NTC
region, the effect of elementary reactions on fuel consumption is
significantly weakened, except for the H abstraction reaction on fuel
molecules by OH radicals with an obvious increase both in surrogates A
and B. These reactions are main consumption pathways of fuel mole­
cules at NTC region and intermediate region, according to ROP analysis.
D.-X. Tian et al. Fuel 289 (2021) 119767

Fig. 4. Mole fraction profiles of the intermediates during the JSR oxidation experiments of surrogate A (τ = 1.06–2.33) at 1 atm and an equivalence ratio (ϕ) of 2.0.
Symbols and lines represent experimental and simulated results, respectively.

Fig. 5. Mole fraction profiles of the intermediates during the JSR oxidation experiments of surrogate B (red, τ = 1.06–2.02) at 1 atm and an equivalence ratio (ϕ) of
2.0. Symbols and lines represent experimental and simulated results, respectively.7
D.-X. Tian et al. Fuel 289 (2021) 119767

4.4. Ignition delay times

To further validate the prediction of this merged mechanism against

the oxidation of surrogate fuels and actual fuel, the IDT of JP-8 fuel and
RP-3 surrogate fuel published by Kuamr et al. [46] and Liu et al. [20]
were simulated, as displayed in Figs. 12 and 13. Kuamr et al. [46] car­
ried out the IDT experiment of JP-8 in a rapid compression machine at
15 bar from 634.9 to 758.0 K with oxidizer-to-fuel (O/F) mass ratio of
13. The present mechanism could reproduce the ignition progress well
under the assumption of constant volume, though it was a little slower
than experiment data [46] and the mechanism of Wang et al. [13]. The
simulated results of RP-3 surrogate fuel were shown in Fig. 13. Liu et al.
[20] carried out the IDT experiment of RP-3 surrogate fuel in a shock
tube under 16 atm with equivalence ratio of 1.0 from 700 to 1500 K. The
present mechanism could catch the experimental data better than the
mechanism of Liu et al. [20] at high temperature region. However, there
is an obvious difference between experiment data and simulated results
at NTC and low temperature region. It could be attributed that the rate
constants and combustion pathways of the fuels are not accurate and
complete enough at high pressure. In order to improve the mechanism of
fuels consumption to make it closer to the real experimental results,
more theoretical and experimental studies under high pressure need to
be carried out.

Fig. 6. Important reactions related to the consumption of surrogate A. 5. Conclusions

This work compares the experimental and simulated results of two

aviation surrogate fuels. The oxidation results of both surrogates show
significant NTC effect, while the NTC region of surrogate A appears at
lower temperature with more consumption of fuel. More inorganic
products (CO, CO2 and H2) and aliphatics were detected in surrogate B
oxidation. However, surrogate B is more environmentally friendly than
surrogate A due to lower aromatics and oxygenates emission. A merged
mechanism involving these two surrogate fuels was developed with
reasonable predictions of the fuel consumption, production formation
and NTC region. Based on the ROP analysis, the formation and con­
sumption pathways of aromatics in surrogate fuels were compared and
analyzed. The main decomposition pathways of NPB are more complex
than that of T135MB. H abstraction by OH radicals are the dominant
consumption pathway of fuel at low temperature which change to by H
radicals at high temperature. From the sensitivity analysis, the promo­
tion and inhibition of the initial reactions involving T135MB and NPB
consumption were not significant. In contrast, the reactions related to
the formation and consumption of OH and HO2 radicals dominated the
T135MB and NPB consumption. Moreover, this merged mechanism
could reproduce the IDT experiments of JP-8 and RP-3 surrogate fuel
well. These results will be benefit for the understanding of combustion
kinetic of jet fuel and the further studies of surrogate and jet fuels
combustion.

CRediT authorship contribution statement

Dong-Xu Tian: Investigation, Writing - original draft. Yue-Xi Liu:

Model development. Bing-Yin Wang: Model development. Zhen-Yu
Tian: Conceptualization, Methodology, Supervision.

Declaration of Competing Interest

The authors declare that they have no known competing financial

interests or personal relationships that could have appeared to influence
the work reported in this paper.

Acknowledgements

The authors thank the financial support from National Nature Sci­
Fig. 7. Important reactions related to the consumption of surrogate B. ence Foundation of China (No. 51976216/51888103), Ministry of

8
D.-X. Tian et al. Fuel 289 (2021) 119767

Table 4
Important reactions related to fuel consumption of surrogate A.
Number Reactions A n Ea Ref.
a
R3364 T135MB + H<=>CH3 + D13MB 2.85E+06 2.00 944.00
b
R3367 T135MB + H<=>D35MB1CH2 + H2 1.94E+01 3.98 3,384.00
c
R3368 T135MB + CH3<=>D35MB1CH2 + CH4 8.82E+11 0.00 9,245.00
d
R3369 T135MB + HO2<=>D35MB1CH2 + H2O2 1.19E+12 0.00 14,069.40
e
R3370 T135MB + O2<=>D35MB1CH2 + HO2 6.54E+07 2.50 46,045.00
f
R3371 T135MB + OH<=>D35MB1CH2 + H2O 5.31E+05 2.39 − 602.00
g
R3388 T135MB + OH<=>T135MBJ + H2O 7.98E+07 1.42 1,450.00
h
R4210 C10H22-1(+M)<=>CH3 + R366C9H19(+M) 4.28E+14 0.00 69,902.00
LOW / 5.34E+17 0.00 42,959.00/
TROE / 0.28 0.10 1500 50,000.00/
h
R4211 C10H22-1(+M)<=>C2H5 + R34C8H17(+M) 5.44E+15 0.00 75,605.00
LOW / 9.44E+18 0.00 49,575.00/
TROE / 0.28 0.10 1500 50,000.00/
h
R4212 C10H22-1(+M)<=>NC3H7 + R36C7H15(+M) 5.44E+15 0.00 75,605.00
LOW / 9.44E+18 0.00 49,575.00/
TROE / 0.28 0.10 1500 50,000.00/
h
R4213 C10H22-1(+M)<=>PC4H9 + R38C6H13(+M) 5.44E+15 0.00 75,605.00
LOW / 9.44E+18 0.00 49,575.00/
TROE / 0.28 0.10 1500 50,000.00/
h
R4214 C10H22-1(+M)<=>R40C5H11 + R40C5H11(+M) 5.44E+15 0.00 75,605.00
LOW / 9.44E+18 0.00 49,575.00/
TROE / 0.28 0.10 1500 50,000.00/
i
R5979 C10H22-1 + H=>H2 + R26C10H21 5.70E+07 2.00 7,700.00
i
R5980 C10H22-1 + H=>H2 + R27C10H21 1.80E+07 2.00 5,000.00
i
R5981 C10H22-1 + H=>H2 + R28C10H21 1.80E+07 2.00 5,000.00
i
R5982 C10H22-1 + H=>H2 + R29C10H21 1.80E+07 2.00 5,000.00
i
R5983 C10H22-1 + H=>H2 + R30C10H21 1.80E+07 2.00 5,000.00
j
R5984 C10H22-1 + OH<=>R26C10H21 + H2O 2.73E+07 1.81 868.30
j
R5985 C10H22-1 + OH<=>R27C10H21 + H2O 1.41E+10 0.94 504.70
j
R5986 C10H22-1 + OH<=>R28C10H21 + H2O 1.14E+E+07 1.81 − 1,015.40
j
R5987 C10H22-1 + OH<=>R29C10H21 + H2O 1.12E+12 0.32 846.50
j
R5988 C10H22-1 + OH<=>R30C10H21 + H2O 1.12E+12 0.32 846.50
i
R5989 C10H22-1 + HO2=>H2O2 + R26C10H21 1.20E+12 0.00 17,000.00
i
R5990 C10H22-1 + HO2=>H2O2 + R27C10H21 8.00E+11 0.00 15,500.00
i
R5991 C10H22-1 + HO2=>H2O2 + R28C10H21 8.00E+11 0.00 15,500.00
i
R5992 C10H22-1 + HO2=>H2O2 + R29C10H21 8.00E+11 0.00 15,500.00
i
R5993 C10H22-1 + HO2=>H2O2 + R30C10H21 8.00E+11 0.00 15,500.00
i
R5994 C10H22-1 + CH3=>CH4 + R26C10H21 6.00E− 01 4.00 8,200.00
i
R5995 C10H22-1 + CH3=>CH4 + R27C10H21 4.00E+11 0.00 9,600.00
i
R5996 C10H22-1 + CH3=>CH4 + R28C10H21 4.00E+11 0.00 9,600.00
i
R5997 C10H22-1 + CH3=>CH4 + R29C10H21 4.00E+11 0.00 9,600.00
i
R5998 C10H22-1 + CH3=>CH4 + R30C10H21 4.00E+11 0.00 9,600.00

Note: The rate constants are given in the form k = A⋅Tn⋅exp(-Ea/RT), where A has units of cm, mol and s, T has units of K, and Ea has units of kcal/mol.
a
Rate constants referred to the reaction of A1CH3 + H<=>A1 + CH3 proposed by Ellis et al. [32], and A was multiplied by 3 since T135MB contains 3 methyls.
b
Rate constants referred to the reaction of A1CH3 + H<=>A1CH2 + H2 proposed by Oehlschlaeger et al. [35], A was multiplied by 3 since T135MB contains 3
methyls.
c
Rate constants referred to the reaction of A1CH3 + CH3<=>A1CH2 + CH4 proposed by Metcalfe et al. [36], A was multiplied by 3 since T135MB contains 3
methyls.
d
Rate constants referred to the reaction of A1CH3 + HO2<=>A1CH2 + H2O2 proposed by Baulch et al. [37], A was multiplied by 3 since T135MB contains 3
methyls.
e
Rate constants referred to the reaction of A1CH3 + O2<=>A1CH2 + HO2 proposed by Oehlschlaeger et al. [38], A was multiplied by 3 since T135MB contains 3
methyls.
f
Rate constants referred to the reaction A1CH3 + OH<=>A1CH2 + H2O of proposed by Seta et al. [39], A was multiplied by 3 since T135MB contains 3 methyls.
g
Rate constants referred to the reactions of A1 + H/OH/HO2/CH3<=>A1-+H2/H2O/H2O2/CH4 proposed by Bounaceur et al. [40].
h
Rate constants referred to the reactions of C4H10(+M) = C2H5 + C2H5(+M) proposed by Zeng et al. [28].
i
Rate constants referred to the values proposed by Biet et al. [23].
j
Rate constants referred to the values proposed by Sivaramakrishnan et al. [29].

9
D.-X. Tian et al. Fuel 289 (2021) 119767

Table 5
Important reactions related to fuel consumption of surrogate B.
Number Reactions A n Ea Ref.
a
R2502 A1C3H7 + H<=>A1CH2CH2CH2 + H2 6.31E+07 2.23 8640.70
b
R2504 A1C3H7 + OH<=>A1CH2CH2CH2 + H2O 1.19E+04 2.86 − 1223.00
c
R2507 A1C3H7 + CH3<=>A1CH2CH2CH2 + CH4 5.00E+12 0.00 11,710.00
a
R2528 A1C3H7 + OH<=>A1CHCH2CH3 + H2O 3.00E+06 2.00 − 1520.00
d
R2529 A1C3H7 + HO2<=>A1CHCH2CH3 + H2O2 6.32E+01 3.37 13,720.00
c
R2530 A1C3H7 + O2<=>A1CHCH2CH3 + HO2 4.00E+13 0.00 35,800.00
c
R2538 A1C3H7 + H<=>NC3H7 + A1 2.40E+13 0.00 5123.00
c
R2540 A1C3H7<=>A1CH2CH2 + CH3 5.00E+16 0.00 78,500.00
e
R3168 C12H26-1 + H<=>R391C12H25 + H2 1.30E+06 2.50 6756.00
e
R3169 C12H26-1 + H<=>R392C12H25 + H2 3.07E+06 2.40 4471.00
e
R3170 C12H26-1 + H<=>R393C12H25 + H2 3.49E+06 2.40 4471.00
e
R3171 C12H26-1 + H<=>R394C12H25 + H2 2.96E+06 2.40 4471.00
e
R3172 C12H26-1 + H<=>R395C12H25 + H2 3.86E+06 2.40 4,471.00
e
R3173 C12H26-1 + H<=>R396C12H25 + H2 2.70E+06 2.40 4,471.00
e
R3180 C12H26-1 + OH<=>R391C12H25 + H2O 2.73E+07 1.80 868.30
e
R3181 C12H26-1 + OH<=>R392C12H25 + H2O 1.41E+10 0.90 504.70
e
R3182 C12H26-1 + OH<=>R393C12H25 + H2O 1.14E+07 1.80 − 1015.40
e
R3183 C12H26-1 + OH<=>R394C12H25 + H2O 1.12E+12 0.30 846.50
e
R3184 C12H26-1 + OH<=>R395C12H25 + H2O 1.12E+12 0.30 846.50
e
R3185 C12H26-1 + OH<=>R396C12H25 + H2O 1.12E+12 0.30 846.50
e
R3192 C12H26-1 + HO2<=>R391C12H25 + H2O2 4.76E+04 2.50 16,490.00
e
R3193 C12H26-1 + HO2<=>R392C12H25 + H2O2 1.90E+04 2.60 13,910.00
e
R3194 C12H26-1 + HO2<=>R393C12H25 + H2O2 1.90E+04 2.60 13,910.00
e
R3195 C12H26-1 + HO2<=>R394C12H25 + H2O2 1.90E+04 2.60 13,910.00
e
R3196 C12H26-1 + HO2<=>R395C12H25 + H2O2 1.90E+04 2.60 13,910.00
e
R3197 C12H26-1 + HO2<=>R396C12H25 + H2O2 1.90E+04 2.60 13,910.00
f
R3217 T135MCH + H<=>TXT135MCH + H2 5.64E+07 1.90 3443.10
f
R3218 T135MCH + H<=>CH3SXD35MCH + H2 5.22E+07 1.90 5984.30
g
R3222 T135MCH + OH<=>PXCH2D35MCH + H2O 2.82E+04 2.92 − 900.80
h
R3223 T135MCH + OH<=>TXT135MCH + H2O 2.00E+05 2.80 2966.00
h
R3224 T135MCH + OH<=>CH3SXD35MCH + H2O 4.88E+04 2.80 − 1479.00
h
R3229 T135MCH + HO2<=>TXT135MCH + H2O2 3.72E+03 2.80 10,500.00
i
R3679 C12H26-1 + A1CH2CH2CH2<=>R391C12H25 + A1C3H7 3.00E+11 0.00 4440.00
i
R3680 C12H26-1 + A1CH2CH2CH2<=>R392C12H25 + A1C3H7 1.30E+11 0.00 3850.00
i
R3681 C12H26-1 + A1CH2CH2CH2<=>R393C12H25 + A1C3H7 1.30E+11 0.00 3,850.00
i
R3682 C12H26-1 + A1CH2CH2CH2<=>R394C12H25 + A1C3H7 1.30E+11 0.00 3850.00
i
R3683 C12H26-1 + A1CH2CH2CH2<=>R395C12H25 + A1C3H7 1.30E+11 0.00 3850.00
i
R3684 C12H26-1 + A1CH2CH2CH2<=>R396C12H25 + A1C3H7 1.30E+11 0.00 3850.00
i
R3691 C12H26-1 + A1CHCH2CH3<=>R391C12H25 + A1C3H7 3.00E+11 0.00 4440.00
i
R3692 C12H26-1 + A1CHCH2CH3<=>R392C12H25 + A1C3H7 1.30E+11 0.00 3850.00
i
R3693 C12H26-1 + A1CHCH2CH3<=>R393C12H25 + A1C3H7 1.30E+11 0.00 3850.00
i
R3694 C12H26-1 + A1CHCH2CH3<=>R394C12H25 + A1C3H7 1.30E+11 0.00 3850.00
i
R3695 C12H26-1 + A1CHCH2CH3<=>R395C12H25 + A1C3H7 1.30E+11 0.00 3850.00
i
R3696 C12H26-1 + A1CHCH2CH3<=>R396C12H25 + A1C3H7 1.30E+11 0.00 3850.00
n
Note: The rate constants are given in the form k = A⋅T ⋅exp(-Ea/RT), where A has units of cm, mol and s, T has units of K, and Ea has units of kcal/mol.
a
Rate constants referred to the values proposed by Wang et al. [41].
b
Rate constants referred to the values proposed by Liu et al. [25].
c
Rate constants referred to the values proposed by Dagaut et al. [42].
d
Rate constants referred to the reactions of C3H8 proposed by Burke et al. [43].
e
Rate constants referred to the values proposed by Banerjee et al. [26], an optimized version of JetSurF model [44].
f
Rate constants referred to the values proposed by Liu et al. [20].
g
Rate constants referred to the values proposed by Liu et al. [20], estimated from [45].
h
Rate constants referred to the values proposed by Wang et al. [27].
i
Rate constants referred to the values proposed by Wang et al. [13].

10
D.-X. Tian et al. Fuel 289 (2021) 119767

Fig. 8. ROP analysis of of T135MB in the oxidation of surrogate A of at T = 625 K (53.9% conversion, corresponding to the valley value at NTC region) and 850 K
(44.3% conversion, italic), p = 1 atm, ϕ = 2.0.

Fig. 9. ROP analysis of NPB in the oxidation of surrogate B at T = 675 K (39.3% conversion, corresponding to the valley value at NTC region) and 875 K (59.5%
conversion, italic), p = 1 atm, ϕ = 2.0.
11
D.-X. Tian et al.
Fig. 10. Sensitivity analysis of T135MB in the oxidation of surrogate A at T =
625 K (53.9% conversion, corresponding to the valley value at NTC region) and
850 K (44.3% conversion), 1 atm, ϕ = 2.0.
Fig. 11. Sensitivity analysis of NPB in the oxidation of surrogate B at T = 675 K
(39.3% conversion, corresponding to the valley value at NTC region) and 875 K
(59.5% conversion), 1 atm, ϕ = 2.0.
Science and Technology of China (2017YFA0402800), Beijing Munic­
ipal Natural Science Foundation (20JQC0019) and Recruitment Pro­
gram of Global Youth Experts.
Appendix A. Supplementary data
Supplementary data to this article can be found online at https://doi.
org/10.1016/j.fuel.2020.119767.
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Fuel 289 (2021) 119767
Fig. 12. Experimental and simulated results for JP-8/air mixture in a rapid
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