Fuel Processing Technology 98 (2012) 45–50

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Fuel Processing Technology

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Simulation of non-catalytic partial oxidation and scale-up of natural gas reformer

Wenyuan Guo, Yanzeng Wu, Liang Dong, Caixia Chen ⁎, Fuchen Wang
Key Laboratory of Coal Gasification of Ministry of Education, East China University of Science and Technology, Shanghai 200237, China

a r t i c l e i n f o a b s t r a c t

Article history: Computational Fluid Dynamics (CFD) has been applied in the simulation of non-catalytic partial oxidation
Received 13 September 2011 (NC-POX) of methane and scale up of natural gas reformers. An industrial reference reformer and a large
Received in revised form 11 January 2012 scale virtual prototype were considered in this study. Benchmark simulations were performed using the pre-
Accepted 18 January 2012
sumed PDF model and the Eddy-Dissipation-Concept (EDC) model, respectively. The results show that the
Available online 23 February 2012
PDF model is sufficient and more suitable for an engineering level estimation and trend prediction of the
Keywords:
reactions in a NC-POX reformer. Simulations of a large scale prototype reformer were performed using the
Non-catalytic partial oxidation of methane PDF approach. The predicted peak gas temperature and its relation to the burner parameters were examined
Industrial natural gas reformer numerically. The results suggest that decreasing the temperature of input streams does not necessarily delay
Scale-up the ignition of methane/oxygen mixture. It is verified that a relatively small nozzle can effectively shift the
CFD flame downward, and generate a strong recycle flow field in the reformer.
© 2012 Elsevier B.V. All rights reserved.

1. Introduction known technical problems encountered in NC-POX reformers con-

Chemical conversion of natural gas into liquid fuels, known as
Gas-to-Liquid (GTL) technology, has gained considerable attention
in recent years due to the surge in need for liquid fuels and the
increase in crude price. Usually, a GTL process is mainly comprised
of three steps. These are the thermochemical reforming of natural
gas into syngas (with or without catalysts), followed by the synthetic
conversion of syngas into longer chain hydrocarbons on a catalyst
surface, and finally the upgrading of chemical products to meet the
market specifications. Among the three steps of conversions, the syn-
gas production is the most capital intensive part of a GTL plant. There-
fore, there is a strong economic incentive to develop very large scale
natural gas reformers for the purpose of cost deductions [1].
Steam reforming (SR), non-catalytic partial oxidation (NC-POX),
and autothermal reforming (ATR) are the three major technologies
used in producing syngas from natural gas. Principally, ATR combines
NC-POX and SR in a single process, and provides the most favorable
H2/CO ratio for cobalt-based catalyst. Hence, it is ideally proper for
GTL application. However, ATR has limited commercial experience
due to the uncertainty related to the formation of soot particles.
These undesired carbon particles formed in the oxidation zone tend
to deposit on the catalyst beds and result in subsequent coking and
deactivation; consequently lead to the damage of equipment and
heat transfer problems [2,3]. On the other hand, the conventional
NC-POX technique has been successfully commercialized in large
scales and utilized in GTL plants worldwide. Similar to ATR, some
⁎ Corresponding author. Tel./fax: + 86 21 64251092.
E-mail address: cxchen@ecust.edu.cn (C. Chen).
cern the hot-spot temperatures amounting to 1500-2000 K, which
frequently causes burner damages. Excessive local temperatures
also lead to refractory wall failures. Recently, a 2-million ton/year
GTL project has been proposed in China. To meet the goal, multiple
reformers with single-line capacity of 63,700 Nm 3/h (natural gas)
has been under development. The reformer is expected to largely
exceed the previous scale of industrial references. In order to assess
and mitigate any risks associated with the scale-up, the new design
of the large scale NC-POX reformer need to be evaluated in detail.
Modeling and simulation has been used in virtual prototyping of
the reactor and thus helps in design, optimization and scale up of
chemical reactors. 0-dimensional perfectly stirred reactor model [4]
and 1-dimensional premixed model [5–7] were reported for the sim-
ulations of bench scale NC-POX reactors. Similarly, 1-dimensional
plug flow model was used in the simulation of catalytic partial oxida-
tion (CPOX) membrane reactor [8] and ATR process [9]. Recently,
Amirshaghaghi et. al. performed 3-dimensional simulation of meth-
ane partial oxidation in the burner and combustion chamber of ATR
process. A simple two-step reaction mechanism was used for the
gas combustion in conjunction with an Eddy Dissipation model for
the reaction rates [10]. In our previous work [11], detailed kinetic
simulations were performed for the reactions of natural gas/O2/H2O
mixture under industrial conditions, and an in-house multi-
dimensional model that takes the turbulent mixing into account
was developed for the simulation of NC-POX process [12]. In this in-
house model [12], a rather simplified presumed PDF model is used
in the description of interactions between the turbulent mixing and
the multi-step chemical reactions in the reformers. The initial compo-
sition of the oxides (oxygen and steam) was assumed uniform, and
only a single mixture fraction was used to track the mixing of fuel

0378-3820/$ – see front matter © 2012 Elsevier B.V. All rights reserved.
doi:10.1016/j.fuproc.2012.01.019
46 W. Guo et al. / Fuel Processing Technology 98 (2012) 45–50

and oxides. In practice, however, oxygen and steam are injected Table 1
through different channel and mixed in the furnace. To take this effect Geometry parameter of Reformer A and B.

into account, the much robust commercial CFD software Ansys FLUENT Parameters Reformer A Reformer B
(Ansys Inc., Lebanon, NH) is considered in the present study. FLUENT
Diameter mm 1800.0 3150.0
provides a variety of turbulent reaction models, and offers more choices Height mm 11,580.0 18,000.0
of handling multi-stream mixing and their interactions. In this paper, Burner
we present the benchmark simulation of an industrial reformer using d1 mm (ignition fuel) 25.0 25.0
d2 mm (oxygen) 41.2 63.35
FLUENT 6.3 and compare the results of two different turbulent reaction
d3 mm (natural gas) 58.64 90.98
models. Simulation of a large scale prototype reformer is performed, d4 mm (steam) 65.0 99.48
and the gas velocity and temperature distributions in the prototype Mass flow rates:
large scale reformer are examined. Natural gas Nm3/h 16,708.0 57,920
Oxygen Nm3/h 11,428.0 39,650
Steam Vol. % 9.0 6.3
2. Methods
Angles
Natural gas 12 12
2.1. Reformers and geometry Oxygen 0 0
Steam 15 15.7
Temperature K
Two reformers are investigated in this paper. The first one is an
Natural gas 523 527
industrial NC-POX reformer which has been under operation in Oxygen 503 413
Neimeng province, China, hereinafter referred to as Reformer A. The Steam 653 653
second one is a proposed large scale prototype reformer, and referred Pressure MPa
to as Reformer B. Both reformers are geometrically similar, which Natural gas 6.0 5.5
Oxygen 6.3 5.5
are cylindrical, top-down pressure vessels with spherical/elliptical
Steam 7.0 10.0
domes. Preheated natural gas and the oxidizer (O2 and H2O) are Reactor 6.0 4.5
injected into the vessel through a multi-channel gas burner on the
top of the dome. A small amount of high pressure steam is injected
into the reformer with oxygen. By controlling the O2/CH4 ratio of following physical and chemical processes are taken into account:
feeding gases, the reformer is operated in the temperature range of (1) Turbulent flow of gas and mixing of gaseous reactants; (2) multi-
1473–1773 K to produce the maximum syngas yield with desired step reactions of methane-oxygen-steam mixture; and (3) Convective
compositions (CO, CO2 and H2). The schematic geometry of the burn- and radiation heat transfer. Partial oxidation of methane can be consid-
er is shown in Fig. 1(a). The major geometric parameters and operat- ered as a process of fuel rich methane combustion. From this point of
ing conditions of the two reformers are listed in Table 1. view, the methods of modeling NC-POX reforming are essentially alike
to methane combustion except for its partial oxidation kinetics. In the
2.2. Simulation methods present study, the widely used CFD code FLUENT 6.3 is employed. The
details of the numerical methods and the sub-models can be found in
For comprehensive modeling of the turbulent flow and non- the FLUENT User's Guide [13], and the major methodologies are sum-
catalytic partial oxidation of methane in a top fired reformer, the marized below.

Fig. 1. (a)Schematic diagram of burner; (b)Blocking structure of computational grids.

 W. Guo et al. / Fuel Processing Technology 98 (2012) 45–50
2.2.1. Generalized governing equations
The gas flow is assumed to be a steady state, reacting, continuum
field that can be described by a general conservation equation as
follows:
   
∂ ∂ ∂ ∂ μ ∂Φ ∂ μ ∂Φ
ðρuΦÞ þ ðρvΦÞ þ ðρwΦÞ ¼ þ
∂x ∂y ∂z ∂x σ Φ ∂x ∂y σ Φ ∂y
  ð1Þ
∂ μ ∂Φ
þ þ SΦ
∂z σ Φ ∂z
where, Φ represents any quantity of mass, velocity components (u, v
and w), turbulent kinetic energy (k) and turbulent kinetic energy
dissipation rate (ε), gas enthalpy (h), mixture fractions (fi) and their
variances (gi). SΦ is the source term. The turbulent viscosity μ is
modeled with the realizable two-equation k − ε model with the stan-
dard constants of the k − ε model.
2.2.2. Turbulent reaction model
FLUENT provides a variety of turbulence-reaction interaction
models. The presumed PDF model and the Eddy-Dissipation-Concept
(EDC) model are considered in the present work. In the presumed
PDF approach, two mixture fractions are used to track the mixing of
fuel-oxygen, and that of steam-fuel-oxygen, respectively. The variance
of the mixture fractions is modeled with a distribution of beta-function.
The EDC model implemented in the FLUENT is an extension of the
eddy-dissipation model to include multiple simultaneous chemical
reactions and detailed Arrhenius chemical kinetics in turbulent
flames [14]. The EDC model assumes that reactions occur in small
eddies or fine scales, with initial conditions taken from the current
species concentrations and temperature in the cell. Reactions proceed
over the time scale, governed by Arrhenius rates of reaction and are
integrated numerically using an In Situ Adaptive Tabulation (ISAT) al-
gorithm for tabulation [15]. The equations for the size of the fine scale
structure and time scale of reaction, along with the methodology of
the corresponding implementation of the EDC model can be found
in the reference [13].
2.2.3. Reaction mechanism
FLUENT 6.3 allows up to 50 gas species in a simulation, which
limits the use of full detailed reaction mechanism in the description
of partial oxidation of methane. A number of reduced mechanisms
for methane combustion have been developed from detailed mecha-
nisms and are available in the literature. In the current study, three
reduced mechanisms, i.e., the 19-species GRI 1.2 model [16], the 16-
species CH4 skeleton model [17], and the 37-species Leeds 1.5
model [18] are assessed in conjunction with the EDC model described
above .
2.2.4. Grid and numerical procedures
With the assumption of an axially symmetric flame, 2-dimensional
axisymmetric grids consisting of 12,000 cells was used for Reformer A
and 25,000 cells for Reformer B. Fig. 1(b) shows part of the blocking
topology of the computational grids. For the simulations presented in
this paper, mass flow inlets and pressure outlet were used for the
boundary conditions. The dome wall was set as adiabatic boundary,
and other walls were set at constant temperatures of 1073 K to roughly
match the measurements of Reformer A. Converged solutions was de-
fined when the global energy balances to within 0.3% of the total com-
bustion energy and the normal residual (mean residual/mean inlet
velocity) for each of the velocity components was less than 0.3%. In
the EDC simulation, an ISAT error tolerance value of 0.1% was used in
solving the transport equations of gas species. 1-2 CPU hours were re-
quired for a typical case computation of reformer A, and 5-6 CPU
hours for reformer B in a 64-bit dual-core Xeon workstation.
47
3. Results and discussion
3.1. Benchmark simulation of Reformer A
As a benchmark case, reformer A was simulated by using Fluent's
PDF and EDC models, respectively. The operating conditions listed in
Table 1 were used in the computations. In the PDF simulation, two
mixture fractions were used to track the mixing of the primary
stream of fuel and the secondary stream of steam. A stable flame
was obtained in the simulation when the rich flammability limits of
the primary and the secondary streams were set at 0.42 and 0.2, re-
spectively. 23 equilibrium gas species (CH4, N2, O2, H2O, C2H6, C3H8,
H2, CO2, CO, OH, H, O, C2H2, C2H4, HO2, CH3, H2O2, HCO, CHO, C3H6,
O3, HOCO and CH2O) were presented in the PDF table generated
with the non-adiabatic assumptions at the pressure 6.0 MPa and min-
imum temperature 503 K. In the EDC simulation, the 16 species (H2O,
CO2, O2, CH4, CO, H, H2, OH, O, CH3, HCO, HO2, H2O2, CH2O, CH3O and
N2), 43 steps reaction mechanism [14] was used in the benchmark
case.
The axial distributions of gas species, gas velocities and the tem-
peratures computed by using the PDF and EDC methods are pre-
sented in Figs. 2 and 3. 5 major gas species (CH4, H2, CO, CO2, and
H2O), and 8 intermediate species (OH, H, HO2, H2O2, O, CH3, CH2O,
and HCO) which have significant mole fractions, are depicted in the
figures for comparison. As shown in Fig. 2, the axial profiles of the
major gas species computed from the two approaches show similar
pattern of evolution. However, the intermediate/minor gas species
of the two simulations show substantial differences. In either ap-
proach, the partial oxidation process is characterized by two consec-
utive steps: a rapid oxidation (Z/D b 0.5) followed by a relatively
slow reforming (Z/D > 0.5) processes. The gas composition plots
show initially a rapid reaction rate, which increases until a significant
amount of CO2 and H2O are formed. During this period, the concen-
trations of HCO and H2O2 increases steadily and the concentration
of reactive radicals (O, H, OH, for example) build up. After ignition,
the amount of HCO and H2O2 quickly decrease as a result of reaction
toward carbon monoxide and H2O, and the concentrations of reactive
radicals decrease accordingly. In the PDF simulation, gas species be-
come steady from the location around Z/D = 1.5. However, this is
not the case for the EDC simulation. The major gas component and
the minor intermediate species obtained from EDC simulation change
along the axial direction throughout the entire reactor height, indicat-
ing the reaction system did not reach in the equilibrium state. The
PDF approach, on the other hand, is based on equilibrium assumption
of the reactions. This is the main reason of different results of the PDF
and EDC models.
The axial profiles of gas velocity magnitudes and the temperatures
computed from the PDF and EDC methods are shown in Fig. 3. From
the figure, the gas velocity magnitudes of the two simulations are
comparable, excepting a small discrepancy in the peak values. The
gas temperatures, however, show significant difference between the
two methods. Because more gas species are included in the equilibri-
um mixture, the PDF model predicted reasonable gas temperature
than that in the EDC simulation. The EDC model predicted much
higher gas temperature especially for the peak value (≥3500 K). It
is worth noting that the peak temperatures were reached at the
same location of about Z/D = 0.5 in either simulation.
The simulated outlet gas composition and temperature are com-
pared in Table 2. Under the same boundary conditions, the predicted
numbers for the outlet syngas are quite different. The PDF predictions
on the syngas compositions match the design values very well. The
EDC model, however, predicted a higher gas temperature and a much
higher methane concentration in the outlet products. The results sug-
gest that the reaction mechanism might not work properly in the EDC
simulation. Two other mechanisms [16,18] are also tested, but no im-
provement was observed in the outlet methane concentration. Unless
48 W. Guo et al. / Fuel Processing Technology 98 (2012) 45–50
Fig. 2. Comparison of axial distribution of computed gas species.
more suitable reaction mechanism is available, the EDC model of FLU-
ENT is not recommended for the simulation of industrial NC-POX
reformers. Based on this finding, the following simulations for Reformer
B were performed using PDF approach only.
3.2. Scale-up of Reformer B
While similar geometric structures to Reformer A are adopted in
the design of scale up of the prototype reformer, some significant
changes have been made as listed in Table 1. The ratio of the mass
flow rates of reformer B to reformer A, QB/QA = 3.47. However, the
diameter of reformer B is only 1.75 times of the reformer A, which
is smaller than the value of the square root of QB/QA. In addition,
the operating pressure was decreased from PA = 6.0 MPa to PB =
4.5 MPa. Accordingly, the ratio of the volumetric flow rates of the
two reformer is approximated as (PAQB)/(PBQA). As can be found in
Table 1, other major changes include the decrease of injection tem-
perature of oxygen from 503 K to 413 K in order to delay the ignition
and prevent hot spots within the dome arch, and the reduction of the
percentage of steam from 9% to 6.3% (Vol. of oxygen) for preventing
soot formations. Therefore, it is very important to examine the gas
temperature and velocity fields of the prototype reformer.
Firstly, the geometric parameters and the operating conditions listed
in Table 1 were used in the simulations of reformer B (referred to as
B-final). Secondly, a series of case studies (B1-B3) were performed. In
these cases studies, the nozzle diameters were determined in such a
way that the outlet areas were 2.6 (=QBPB/QAPA) times of reformer A.
The resulted burner sizes are: d1 = 25.0 mm, d2= 72.15 mm, d3 =
98.24 mm and d4 = 106.56 mm. Furthermore, in CaseB, the same inlet
stream conditions of reformer A, were assumed (i.e., a percentage of
9.0% (of oxygen volume), and an oxygen temperature of 503 K), In
Case B2, the steam was deceased to 6.3%, and in case B3, the inlet
oxygen temperature was set to 413 K in addition to the reduction of
steam to 6.3%.
The 2-dimentional distribution of gas temperature of Reformers
A and the virtual prototypes of reformer B are compared and shown
in Fig. 4. In the figure, the proposed prototype reformer B is referred
to as B-final. Comparing to reformer A, the gas temperatures in
prototypes of reformer B are more uniform. Although the oxygen
temperature has been decreased intentionally in Case B3, the gas
temperature field shows that the flame center does not shift
 W. Guo et al. / Fuel Processing Technology 98 (2012) 45–50 49

Fig. 4. (a) Temperature distributions of reformer A; (b) case B1 (oxygen temperature:

503 K,steam: 9.0%VOL.); (c) case B2 (oxygen temperature: 503 K,steam: 6.3%VOL.);
(d) case B3 (oxygen temperature: 413 K,steam: 6.3%VOL.); and (e) case B-final.

Fig. 3. Comparison of axial distribution of computed gas velocity and temperature for and the PDF model was validated to be sufficient for an engineering
Reformer A. level estimation and trend prediction of the reactions. Simulation
of a large scale prototype reformer was performed, and the gas tem-
perature and flow fields of the prototype were compared with the ref-
downward. Compared with B1-B2, significantly higher gas tempera- erence reformer. The results show that decreasing the temperature
ture is predicted in Case B3. It is also observed that the predicted of oxygen input does not necessarily delay the ignition of methane/
gas temperature in the dome arch area increases with a decrease of oxygen mixture. It is verified that a relatively small nozzle can effec-
oxygen temperature from 503 K to 413 K. To identify the cause, the tively shift the flame downward, and generate a strong recycle flow
axial velocity magnitude and the gas temperatures of the four cases field in the upper part of the reformer.
are redrawn and compared with Reformer A in Fig. 5. The axial gas
temperatures and the velocities of case B1 and B2 are almost identi-
cal, indicating the effect of reducing steam input from 9% to 6.3% on
the gas temperature and flow field is ignorable. It is worth noting
that the gas temperatures of Cases B1–B3 all reach their peaks earlier
than that in reformer A, regardless much higher gas velocities are pre-
dicted in cases B1–B3, The simulation results show that only proto-
type B-final shows a delayed temperature peak than reformer A.
Fig. 6 compares the streamlines and the velocity distributions of
reformer A and B (B-final). It is obvious that the recycle flow in re-
former B is stronger than reformer A. In reformer B, the length of re-
cycle zone extends to 2/3 reactor height, which is important in the
promotions of mixing and the reactions for a relatively small reactor.

4. Summary

Benchmark simulations of an industrial reformer have been

performed using the commercial software FLUENT. Two different tur-
bulent reaction models, i.e., PDF and EDC were used in the simulation,

Table 2
Compositions and temperature of syngas.

H2 CO CO2 CH4 N2 Tout

(K)
(vol.%)

Design 62.25 33.52 2.91 0.49 0.83 1551.0

PDF Sim. 61.39 34.04 3.07 0.67 0.83 1559.0
EDC Sim. 60.83 34.13 2.88 2.10 0.05 1639.0
Fig. 5. Comparison of axial distributions of computed gas velocity and temperature.
50 W. Guo et al. / Fuel Processing Technology 98 (2012) 45–50
Fig. 6. (a) Streamline and velocity distributions of reformer A; and (b) Reformer B
(B-final).
Acknowledgements
This work is supported in part by China's National Science Foundation
(NSFC) under grant 20876049. Caixia Chen gratefully acknowledges
the financial support by the Pujiang Excellent Talents Plan of Shanghai
(Grant Number: 08PJ1403900).
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