50th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition AIAA 2012-0977

09 - 12 January 2012, Nashville, Tennessee

Surrogate Model Design for GtL Kerosene

N. Slavinskaya1, U. Riedel2, E. Saibov3,

German Aerospace Center (DLR,) Institute of Combustion Technology
Stuttgart, Pfaffenwaldring 38-40, Germany, 70569

Kumaran Kannaiyan4
Texas A&M University at Qatar
Doha, 258Texas A&M Engineering Building, Education City, Qatar, 23874

The focus of this study is on combustion modeling the synthetic kerosene

manufactured via the Fisher-Tropsch synthesis process from Natural Gas. The input
formula of surrogate (IFS) is determined from the optimization of set of criteria
(formation enthalpy, density, C/H ratio, viscosity, sooting tendency index, critical point,
distillation curve and flame speeds and ignition delays), which has been extended with
cetane number (CN). CN depends on both the chemical and the physical characteristics
of the fuel, the molecular structure of its constituent hydrocarbons, and can be used to
count the ratio of mono-branched and multi-branched iso-paraffins in the fuel. The
proposed surrogate consists of 17% of 2,7-dimethyloctane, 32% of 2-methyldecane, 15%
of n-propylcyclohexane and 36% of n-decane. Due the lack of necessary data for 2, 7-
dimethyloctane and 2-methyldecane 2 simplified surrogates composed of n-decane,
n-propylcyclohexane and iso-octane and the same with 2-methyldecane have been
suggested. For that the chemical kinetic model for a mono iso-paraffin, 2-methyldecane,
has been developed. The experimental data for ignition delay of synthetic kerosene have
been modeled applying these two simplified surrogates and results have been compared.

I. Introduction

U ntil now, the fossil fuels have contributed to over 80% of energy expenses, and among them, oil played the
dominant role. It is expected that its use will decline up till the next two or three decades. The
transportation sector including aviation, an essential part of our modern society, represents the largest part
of petroleum base fuel consumption. Its importance has continuously grown at a very fast rate over the last
century. Rising costs of fossil fuels in combination with increased demands on emissions require newer type of
engines, which are also able to provide the required services with mixtures of kerosene and alternative fuels,
while lowering fuel consumption and minimal emissions.
The specification for petroleum-based aviation kerosene is extremely tight. There are a number of reasons. The
over arching reason is safety and the requirement for any fuel not to compromise the safety of the aircraft in any
way. One of the other reasons that the industry is conservative with the fuel that it burns is that the fuel has been
developed along with the product namely the gas turbine. Over the past 60 years the less desirable elements of
kerosene have been developed out.

1
Senior research fellow, Chemical Kinetics Department, Nadja.Slavinskaya@dlr.de, AIAA Senior Member.
2
Prof. Head of Department, Chemical Kinetics Department, Uwe.Riedel@dlr.de, AIAA Senior Member.
3
Master of Science, Research Associate, Chemical Kinetics Department, Emin.Saibov@dlr.de, AIAA Junior
Member.
4
Postdoctoral Research Associate, Mechanical Engineering Program, Kumaran.Kannaiyan@qatar.tamu.edu,
AIAA Senior Member.
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American Institute of Aeronautics and Astronautics

Copyright © 2012 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.
It is anticipated that the introduction of alternative fuels will alter the combustion performance in a number of
respects such as altitude relight and gaseous emissions. The previously used tools for the engine design must be
extended to the specific characteristics according to these novel fuel mixtures. The fuel composition and the data
of the involved substances (fluid mechanics and thermodynamics) as well as the individual components of the
mixtures have a particular importance in this case.

Figure 1. Contents diagram of GtL Blends to be

modeled.

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 First, well investigated iC8H18 has been implemented in the proposed surrogate instead 2,7-dimethyloctane and
2-methyldecane so the “short” surrogate, denoted as surrogate-1 has been obtained with a 15% of propyl-
cyclohexane, 36% of n-decane and 49% of iso-octane. On the second step 2-methyldecane will be introduce in
IFS and iso-octane will replace only 2,7-dimethyloctane giving surrogate-2 with a 15% of propyl-cyclohexane,
36% of n-decane, 32% of 2-methyldecane and 17% of iso-octane.
The third step of mechanism development will be performed after the ignition delay measurements for 2,7-
dimethyloctane and 2-methyldecane and optimization on these data the kinetic schemes of their oxidation.
In Table 4 we compare the physical properties of the GtL Blend 3 and obtained mixtures and also compare the
distillation curves and two phase diagrams, Fig. 6 and 7.
In that what follows we present the ignition delays of GtL fuel modeled with surrogate-1, reaction model
development for iC11H24 and ignition delays modeling with surrogate-2.
Results obtained with surrogate-1 will be used as reference data for a reaction mechanism developed for 2-
methyldecane.

Table 4. Comparison of physical properties for the obtained 4 component surrogate and GtL Blend 3.

SPK Surrogate SPK Surrogate-2 SPK Surrogate-1

Properties Blend 3 0.15cyC9H18+0.17iC10H22+ 0.15cyC9H18+0.17iC8H18+ 0.15cyC9H18+0.49iC8H18+
+0.32iC11H24+0.36nC10H22 +0.32iC11H24+0.36nC10H22 +0.36nC10H22

Density (kg/m3) 751.00 738.99 733.86 714.06

430 -
435-470 420-460 396-460
Boiling temp (K) 630
Specific energy,
44.09 47.34 47.41 47.59
(MJ/kg)
Viscosity @ -20C
2.88 2.35 2.24 1.64
(cSt)
Hydrogen:Carbon
2.183 2.167 2.17 2.2
Ratio H/C
Smoke point 26 27 27 27
Cetene Number 50 50 37 18
Iso – to N
1.3 1.36 1.36 1.3
Paraffins ratio

-20 0 20 40 60 80 100 120

SPK Surrogate
480 SPK Surrogate-2 480
SPK Surrogate-1
465 Blend 3 data 465

450 450
T, [K]

435 435

420 420

405 405

390 390
-20 0 20 40 60 80 100 120
V, [vol%]

Figure 6. Comparison of distillation curves for surrogates.

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 Figure 2. Distillation curves of GtL Blends to be modelled.

Table 1. Basic properties of studied GtL Blends.

BLENDS[1]
Properties Unit
Pearl Blend 1 Blend 2 Blend 3 Bintulu

Hydrogen:Carbon Ratio ratio H/C 2.2 2.197 2.152 2.183 2.269

3
Density @ 15°C Kg/m 749.2 746.9 758.2 751 737.6
Viscosity @ 40°C cSt 1.097 1.094 1.158 1.024 0.944
Smoke Point - 25 27 26 26 >50
Specific Energy MJ/kg 44.126 44.144 44.027 44.088 44.236
Iso/normal paraffins ratio - 2.27 2.81 2.29 1.3 1.28

The optimal composition for a surrogate blend, a percentage of the appropriate surrogate candidates, can be
obtained through the specified criteria. Previously [3,4] we defined the next set of criteria: formation enthalpy,
density, C/H ratio, viscosity, sooting tendency index, critical point, distillation curve and flame speeds and
ignition delays. The influence of iso/normal paraffins ratio should be further considered, Table 1, to reflect
influence of variations in fuel molecular structure on the autoignition. The importance of this criterion and
influence of the isomer structure on the fuel ignition can be illustrated with data obtained by Ribaucour and co-
authors [5] for three pentane isomers: n-pentane, neopentane and iso-pentane. Fig. 3, shows computed
temperatures for each isomer at a compression temperature of 757 K and initial pressure of 400 torr.
The compression histories of the three cases are virtually identical, but the constant-volume ignition time delays
are quite different.
To count in the IFS optimisation loop the structure of iso-paraffins, the ration of the mono-branched to multi-
branched paraffines and to n-paraffins the Cetane Number (CN) has been also introduced additively to the
iso/normal paraffins ratio in the set of criteria. CN are ones of the characteristics of spark-ignition engine fuels
such as gasoline and jet fuel. CN depends on both the chemical and the physical characteristics of the fuel, the
molecular structure of its constituent hydrocarbons, and simultaneously can be presented in simple mathematic
form to be included in the automatic loop for IFS optimization. For the same carbon number or boiling point,
cetane number of n-alkanes (n-paraffins), methylalkanes (iso-paraffins), n-alkylcyclopentanes (naphthenes) and
n-alkylbenzenes (aromatics) vary significantly [6,7], Fig.4. How it is shown, Figure 4 [7], n-paraffins have the
highest CNs, and it increases with the carbon number; i.e., the longer the backbone carbon chain, the higher the
CN. The greater is the degree of branching for i-paraffins the lower the CN. The position of the branch also plays
a role (although secondary) in the CN. If the branching is concentrated at one end of the molecule, leaving a long
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Figure 4. Pure-component CNs for different hydrocarbon classes as a
function of the number of carbon atoms in the molecule from [7]. The
chemical structures associated with each class are shown only for
visual clarity [7].

methyldecane have been selected for surrogate. The second reason to select these compounds is their availability
to investigate the ignition delays in shock tube experiments.
Due the lack of thermochemical data for cycle molecules with eleven carbons propyl-cyclohexane has been
incorporated in the IFS, Table 3.

Table 2. Data to calculate the CN for blend 3 [2,7]

Blend3 N-paraffins I-parrafins Naphthenes

vi βi CNi vi βi CNi vi βi CNi
C9 11.2 0.52 85.4 3.4 7.4 42
C10 14.1 0.52 80.9 13.1 7.4 47.3 2.3 0.0727 14
C11 9.9 0.52 84.7 18.8 7.4 48 10.8 0.0727 16
C12 12.3 7.4 50 1.8 0.0727 16.5

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 Figure 5. The input formula of surrogate (IFS) optimization loop.

Again due to the lack of experimental data it is difficult today to construct the reaction mechanisms for the low
and high temperature oxidation of large iso-paraffins for a surrogate model. To overcome that the three steps
strategy for development of the kinetic reaction surrogate model has been adopted.

Table 3. The general content of full surrogate for GtL Blend 3.

Blend 3: Input Formula of full Surrogate

Naph. cyC H Propyl-Cyclohexane 15.0 %

9 18

iC H 17%
i-P 10 22 2.7-dimethyloctane

i-P iC H 2-methyldecane 32%

11 24

n-P nC H n-decane 36.0 %

10 22

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 Figure 5. The input formula of surrogate (IFS) optimization loop.

Again due to the lack of experimental data it is difficult today to construct the reaction mechanisms for the low
and high temperature oxidation of large iso-paraffins for a surrogate model. To overcome that the three steps
strategy for development of the kinetic reaction surrogate model has been adopted.

Table 3. The general content of full surrogate for GtL Blend 3.

Blend 3: Input Formula of full Surrogate

Naph. cyC H Propyl-Cyclohexane 15.0 %

9 18

iC H 17%
i-P 10 22 2.7-dimethyloctane

i-P iC H 2-methyldecane 32%

11 24

n-P nC H n-decane 36.0 %

10 22

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 First, well investigated iC8H18 has been implemented in the proposed surrogate instead 2,7-dimethyloctane and
2-methyldecane so the “short” surrogate, denoted as surrogate-1 has been obtained with a 15% of propyl-
cyclohexane, 36% of n-decane and 49% of iso-octane. On the second step 2-methyldecane will be introduce in
IFS and iso-octane will replace only 2,7-dimethyloctane giving surrogate-2 with a 15% of propyl-cyclohexane,
36% of n-decane, 32% of 2-methyldecane and 17% of iso-octane.
The third step of mechanism development will be performed after the ignition delay measurements for 2,7-
dimethyloctane and 2-methyldecane and optimization on these data the kinetic schemes of their oxidation.
In Table 4 we compare the physical properties of the GtL Blend 3 and obtained mixtures and also compare the
distillation curves and two phase diagrams, Fig. 6 and 7.
In that what follows we present the ignition delays of GtL fuel modeled with surrogate-1, reaction model
development for iC11H24 and ignition delays modeling with surrogate-2.
Results obtained with surrogate-1 will be used as reference data for a reaction mechanism developed for 2-
methyldecane.

Table 4. Comparison of physical properties for the obtained 4 component surrogate and GtL Blend 3.

SPK Surrogate SPK Surrogate-2 SPK Surrogate-1

Properties Blend 3 0.15cyC9H18+0.17iC10H22+ 0.15cyC9H18+0.17iC8H18+ 0.15cyC9H18+0.49iC8H18+
+0.32iC11H24+0.36nC10H22 +0.32iC11H24+0.36nC10H22 +0.36nC10H22

Density (kg/m3) 751.00 738.99 733.86 714.06

430 -
435-470 420-460 396-460
Boiling temp (K) 630
Specific energy,
44.09 47.34 47.41 47.59
(MJ/kg)
Viscosity @ -20C
2.88 2.35 2.24 1.64
(cSt)
Hydrogen:Carbon
2.183 2.167 2.17 2.2
Ratio H/C
Smoke point 26 27 27 27
Cetene Number 50 50 37 18
Iso – to N
1.3 1.36 1.36 1.3
Paraffins ratio

-20 0 20 40 60 80 100 120

SPK Surrogate
480 SPK Surrogate-2 480
SPK Surrogate-1
465 Blend 3 data 465

450 450
T, [K]

435 435

420 420

405 405

390 390
-20 0 20 40 60 80 100 120
V, [vol%]

Figure 6. Comparison of distillation curves for surrogates.

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 400 450 500 550 600 650 700
30 30
SPK Surrogate
25 SPK Surrogate-2 25
SPK Surrogate-1
Blend 3
20 20

P, [atm]
15 15

10 10

5 5

0 0
Exp. Jet- A Edwards &Maurice, 2001
-5 -5
400 450 500 550 600 650 700
T, [K]

Figure 7. Comparison two phase diagram for surrogates.

Note: that two phase diagram is especially important for the atomization and evaporation modeling and on our
opinion has to be normatively included in the set of reference properties at surrogate model design [3,4].

III. Fuel Combustion

A. i-C8H18, n-C10H22, cyC9H18

The reaction model for simplified surrogate is derived from global reaction data base staying under development
in DLR Institute of Combustion Technology. This kinetic data base has a strong hierarchical structure and is
developed through continuous adaptation, validation and optimization. The core detailed reaction model
consists of C1-C2 mechanism with poly-aromatic hydrocarbon (PAH) formation reaction model [10,11], n-
heptane (n-C7H16) and iso-octane [12] reaction mechanisms. Further this model has been extended by including
toluene (C7H8) oxidation and 1-methylnaphthalene (A2CH3) and in a subsequent step by n-decane (n-C10H22),
propylcyclohexane (cyC9H18), n-dodecane and (n-C12H26), and n-hexadecane (n-C16H34) oxidation sub-
mechanisms [4,13].
Iso-octane (i-C8H18) detailed mechanism [12] has been updated with C1-C4 sub-mechanism [11] and reduced to
the skeletal model applying RedMaster code [13] and further extended with sub-models of large hydrocarbons
(C9 - C16) by applying the general approach to develop reduced reaction mechanism for surrogate fuel blends.
This means the implementation of a minimal set of new components, elementary and lumped reactions in the
core detailed kinetic mechanism and the concatenation of sub-mechanisms to the overall mechanism.
Simplifications, analogy rules and lumping techniques have been applied to sub-models for cyC9H18 and n-
C10H22 to reduce the reaction pool to a set of reference reactions and to restrict long-chained radicals and
intermediate molecules directly to smaller radicals and molecules already existing in the core model. For that,
firstly, reactions of relatively heavy radicals have been neglected for the following reasons: (a) rate constants for
reactions of radical addition. H abstraction and chain-termination with large radicals decrease with increasing
number of C atoms in the molecule; (b) rate constants for reactions of internal isomerisation and decomposition
increase with increasing number of C-atoms in the molecule that yield smaller radicals and unsaturated
molecules. Secondly, lumping techniques has been applied [14] to isomers with equivalent components and to a
cascading decomposition chemistry of olefins and alkyl radicals. Details to model validation for ignition delays
can be found in [4,13].

B. iC11H24
Despite their relatively high concentrations in practical fuels, the chemistry of branched alkanes has not been as
extensively studied as n-paraffines. Generally, only the oxidation of iso-butane, iso-pentane and iso-octane has
been studied [15-31]. Iso-octane has been especially extensively investigated and modeled as a primary reference
fuel [20-31]. Recently Oehlschlaeger at al, [32] published the autoignition experiments and kinetic modeling
results for iso-cetane (2,2,4,4,6,8,8-heptamethylnonane, C16H34) oxidation. To our knowledge, such
investigations of combustion of iso-paraffines larger than iso-octane are the first of their kind. Iso-C16H34 is a
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highly branched alkane reference compound for determining cetane ratings and is also a candidate branched
alkane representative in surrogate mixtures for diesel and jet fuels. A new kinetic mechanism for the iso-cetane
oxidation of developed in [32] based on a previous mechanism for iso-octane.
The presented here sub-mechanisms for iso-undecan has been also developed based mostly on the iso-
octane and h-heptane combustion investigations [21-26] and follows from our recently performed the i-C8H18, n-
C10H22 and n-C12H26 sub-model generation [12,13]. A limited number of reaction classes have been selected to be
necessary included for hydrocarbon oxidation mechanism. We allocated four different CH groups in iso-
undecane, which are assigned with letters to identify their positions. 12 secondary H atoms are pontificated with
b, Figure 8. The correspond notification are used for the different iC11 radicals and molecules.

a
b
a d
c
Figure 8. iC11H24 and notification of the
H-atom abstraction sites.

As it is impossible today to validate carefully the iC11H24 reaction mechanism, the radical pool involved in the
iC11H24 oxidation scheme has been intensively extended in comparison to the i-C8H18, n-C10H22 and n-C12H26 sub-
models but kept as the reduced one relatively possible detailed scheme. Main molecules and radicals selected for
such skeletal model are demonstrated in the Figures 9-11 to obtain the quick overview on the mechanism
structure.
In the Fig.9, the structures of iC11 radicals and molecules described in the model are collected. The smaller
radicals and molecule which are appeared during iC11H24 decomposition and oxidation are demonstrated in the
Fig.10. We have not shown corresponding olefins and alkenyls, which can be sequentially produced from
radicals in the Fig.14, but they are also presented in reaction scheme. The grey color is used for the radicals,
which have been already included in the reaction mechanisms for i-C8H18 and n-C10H22.
Such selected molecules and radicals take place mostly in the high temperature fuel consumption following
through a sequence of steps:

Figure 9. Structures of the main iC11 radicals and molecules in the model.

 thermal decomposition of the parent hydrocarbon RH to form smaller alkyl radicals or iC11 radical and
H atom. The rate constant expressions have been evaluated followed experimental data for alkane
decomposition recommended in [33] for processes like iC3H7 - tC4H9 → iC3H7 + tC4H9, cC6H11 - tC4H9
→ cC6H11 + tC4H9, etc. For recombination of an alkyl radical and H atom we assume the rate constant
recommended in Curran et al. [23];

 H atom abstraction by O, OH, H, HO2, CH3, C2H3, C2H5, and O2 takes place at a, b, c and d sites of iso-
undecane, which leads to the formation of four distinct iso-undecanyl radicals R•, Fig. 9. The reaction
rate constants have been adopted from [23];

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  β-scission alkyl R• decomposition which produces smaller alkyls and olefins. We have included all
possible paths for β-scission of alkyl radicals, Fig.10. There is not information available for iC11H24
decomposition, such the analogy with C6, C7 and C8 alkyl radical decomposition has been used to
evaluate reaction rate constants;

 reactions of olefins formation through oxygen addition to alkyl radicals. Rate constants follow from
[20];

 alkyl isomerization

a-iC11H23 = c-iC11H23
c-iC11H23 = b-iC11H23
d-iC11H23 = b-iC11H23

have been evaluated from analogy with iso-octane alkyl radicals;

 decomposition of produced iso- and n-olefins isomerization have benn introduced in the model with the
same rate constant followed from [23];

 H atom abstraction from olefins by O, OH, H, and CH3 which leads to alkenyl formation have been
described for all produced alkenes with reaction constants recommended in [24];

 alkenyl radical decomposition has been described following recommendations [23] and analogy with
small molecules.

Figure 10. Small radical and molecules produced by the

iC11H24 and alkyl radicals decomposition.

For the low-temperature oxidation of i-C11H24, the lumped reaction scheme, successfully used for i-C8H18 [12]
has been applied:
R• + O2 = ROO
ROO = QOOH
QOOH = Q + HO2
QOOH = OH + Q’ n+CH2O
QOOH +O2 = OO Q nOOH
OO Q nOOH = OH + O R n’OOH
O R n’OOH = OH + smaller species.
where R n’ is the opportune alkenyl radical and Q is used for olefins. The chemical structures of molecules
involved in the low temperature oxidation are shown in the Fig. 11.

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 Figure 11. Molecules and radicals included in low temperature iso-undecane
oxidation scheme.

Thermo-dynamical properties for new components in the scheme have been calculated applying additive method
of Benson [34]. On this way the reaction mechanism for the surrogate combustion modeling with iso-octane, n-
decane , iso-undecane and propyl-cyclohexane with 155 species and 790 reactions has been developed. 24 new
species have been introduced in the mechanism for iC11H24 sub-model.

IV. Discussion

From Table 4 and Fig. 6,7, it is clear that the most difference in the proposed surrogate models are on distillation
curve, two phase diagram and on Cetena number. How it could be seen from Fig.6 and 7 the simplest 3-
component surrogate-1 has the biggest deviation from data of Blend 3.
To investigate how the content of surrogate is correlated with model capabilities to reproduce the ignition
characteristics of fuel we modeled the experimental ignition delay data for SPK with surrogate-1 and surrogate-2
reaction models.
The predictive capabilities of the new created iC11H24 reaction model have been first evaluated on the measured
data for iso-octane combustion, Fig.12.

a) b)
-2 Exp. Ciezki&Adomeit, 1993: iC5H12
10 -3
Normalized Ignition Time, [µs]

10 iC8H18
iC8H18/air, p =40 bar iC4H10
Ignition delay time, s

Model iC11H24
-4
-3 10
10

-5
10
-4
10 Calc. with iC 11H 24 :
-6
10
 = 1.0 21% O2, p=1 atm,  = 1,
D. F. Davidson et al., 2002
-5
10
0,8 0,9 1,0 1,1 1,2 1,3 1,4 1,5 0,50 0,55 0,60 0,65 0,70 0,75 0,80
1000/T, 1/K 1000/T, [1/K]
Figure 12. Testing of reaction mechanism for iso-undecane on the experimental ignition delay data for
iso-octane [25,27]

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From the comparison of simulation results with experimental data for ignition delay time for iso-octane it could
be concluded that proposed mechanism describes generally correctly in trend and value the ignition chemistry of
iC11H24. The obtained results are almost closed to iso-octane data.
Fig.13 demonstrates that both surrogates generally describe the ignition delay data of studied GtL kerosene with
the approximately similar agreement. The slow improvement in simulations with surrogate-2 can be observed.
The more accurate conclusion about model feature could not be made on this stage of the model evaluation,
because the reaction model for iC11H24 has not been validated according to the appropriate data set. Nevertheless,
the ignition delay is less sensitive to input formula of surrogate than physical characteristics of fuel. Two
surrogates with different Cetena number describe almost identical ignition delay times. Therefore, it could be
possible that as a predictive capability of model is not affected by Cetane number. Nevertheless the further
investigations are necessary to prove this phenomena.
a) b)

Exp. DLR, 2011 Exp. DLR, 2011

JET A-1(REF 8199)
ignition delay time / µs

JET A-1(REF 8199)

4
4 GtL (REF 8069) 10 GtL / 50% naphtenic cut (REF 8075)
10
=1

ignition delay time / µs

=1
p= 16bar p= 16bar
dilution 1:2 dilution 1:2
3 3
10 10

2
10 10
2

calc. with Surrogate-2 calc. with Surrogate-2

calc. with Surrogate-1 calc. with Surrogate-1
1
10 1
0,6 0,7 0,8 0,9 1,0 1,1 1,2 10
0,7 0,8 0,9 1,0 1,1 1,2
1000 K / T
1000 K / T

Figure 13. Measured [35] ignition delay times at stoichiometric conditions, pressures of about 16 bar and
diluted (dilution 1:2) conditions and simulation with surrogate-1 and surrogate-2.
a) JET A-1 (REF 8199) (black stars) and GtL (REF 8069) (red stars)
b) JET A-1 (REF 8199) (black stars) and GtL / 50% naphtenic cut (REF 8075) (red stars)

V. Conclusion

The presented paper describes the work in progress to develop reaction kinetic model for syntetic GtL kerose.
The proposed process of reaction model design is based on the optimization of the initial formula of the
surrogate to mimic combustion enthalpy, formation enthalpy, molecular weight, C/H ratio, sooting tendency
index, critical point, two-phase diagram, distillation curve, cetane number and ignition delay times. Cetan
number has been introduced in the set of criteria to account the ration between mono and multi branched iso-
paraffins in the surrogate blend. The obtained surrogate consists of 17% of 2,7-dimethyloctane, 32% of 2-
methyldecane, 15% of n-propylcyclohexane and 36% of n-decane. Due the lack of necessary data for 2, 7-
dimethyloctane and 2-methyldecane 2 simplified surrogates composed of n-decane, n-propylcyclohexane and
iso-octane and the same with 2-methyldecane have been suggested.
The chemical kinetic model for the mono iso-paraffin, 2-methyldecane, has been developed and evaluated on the
experimental data for iso-octane ignition delays. The model demonstrates good trends in prediction the fuel
ignition.
Evaluations of physical and chemical properties of synthetic kerosene with proposed surrogates have shown that
physical properties are more sensitive to input formula of surrogate then chemical (ignition delays).
The further iC11H24 model improvements are possible on the appropriate experimental data which have to be
measured. The final surrogate model will be optimized to reproduce ignition delay and laminar flame data for
GtL kerosene.

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 Acknowledgments

This work was supported by a four -party research network between Texas A&M University at Qatar, Rolls-Royce, Shell and
German Aerospace Centre DLR named as: In-depth Characterization of Synthetic GTL Jet Fuel Combustion Performance in
Current & Future Gas Turbine Engines. The authors would also like to thank Dr. Elke Goos for the thermodynamical data
calculation.

References

1
Colket, M., Edwards, T., and Williams, S., 2008, “Identification of Target Validation Data for Development of
Surrogate Jet Fuels,” 46th AIAA, Aerospace Sciences Meeting and Exhibit, Reno, Nevada, AIAA 2008-972.
2
“QSTP Shell report”, 2011.
3
Slavinskaya, N. A., Zizin, A., 2009, “On surrogate fuel formulation”, J. Eng. Gas Turbines Power, Vol. 132, 2010,
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