Available online at www.sciencedirect.

com

Energy Procedia 23 (2012) 197 – 206

6th Trondheim Conference on CO2 Capture, Transport and Storage TCCS-6

Evaluation of oxy-coal combustion modelling at

semi-industrial scale
Michael Müller∗, Uwe Schnell, Simon Grathwohl, Jörg Maier, Günter Scheffknecht
Institute of Combustion and Power Plant Technology (IFK), University of Stuttgart, Pfaffenwaldring 23, 70569 Stuttgart, Germany

Abstract
During the oxy-fuel combustion process pulverized coal is burnt in an atmosphere consisting of pure O2 mixed with
recycled flue gas whereas during the conventional process air serves as the only oxidant. This entails specific conditions
regarding thermo-physical properties which impact both combustion characteristics and heat transfer. Accordingly,
adjustments within CFD codes are required in order to maintain accuracy and prediction quality criteria within simula-
tions of oxy-coal combustion. The CFD code AIOLOS was used to evaluate recent oxy-coal specific implementations
concerning the global chemistry mechanism and the heat transfer. For validation purposes extensive tests have been
carried out at IFK’s semi-industrial scale furnace (500 kWth ). Simulations have been performed for both, conventional
air-firing and oxy-coal combustion conditions with US bituminous coal, and a comparison of simulation results and
corresponding experimental data is given. In general, satisfactory agreement is observed.

©
c 2012
 2011The Authors.byPublished
Published Elsevier by Elsevier Ltd. Selection and/or peer-review under responsibility of SINTEF Energi AS
Ltd.
Open access under CC BY-NC-ND license.
Keywords: oxy-fuel process, pulverized coal combustion, CFD modelling, validation

Nomenclature

t time [s]
uj j-th component of the velocity vector [m/s]
xj j-th component of the position vector [m]
SΦ source term of variable Φ [var.]
 
ΓΦ generalized diffusion coefficient kg/m/s
Φ generalized conservation variable [var.]
 
ρ density kg/m3

∗ Corresponding author
Email address: (Michael Müller)

1876-6102 © 2012 The Authors. Published by Elsevier Ltd. Selection and/or peer-review under responsibility of SINTEF Energi AS
Open access under CC BY-NC-ND license. doi:10.1016/j.egypro.2012.06.054
198 Michael Mu_ller et al. / Energy Procedia 23 (2012) 197 – 206

1. Introduction

Recent energy statistics reveal that fossil fuels in general and specifically coal are main contributors
to the worldwide energy consumption [1]. Furthermore, rapidly increasing energy demands are expected
due to emerging economies in developing countries. Hence, innovative solutions are required to reduce
greenhouse gas emissions resulting from fossil fuel utilization. The oxy-fuel combustion is seen as one of
the most promising options for CO2 capture to be realized in short-term. During the oxy-fuel combustion
process pulverized coal is burnt in a mixture of pure O2 and recycled flue gas. Flue gas recycling is required
to moderate flame temperatures. This leads to an exhaust gas with high CO2 concentration which is ready for
storage after further conditioning. A more detailed illustration of the oxy-coal process within the subsequent
steps in the chain of CO2 capture and storage (CCS) is shown in Fig. 1. Due to the additional auxiliary power
required for the O2 generation and the purification and liquefaction of the exhaust gas, the net efficiency will
be lowered by about 7 to 11 % [2]. Nonetheless, the oxy-coal combustion process is regarded as a relatively
cost effective CCS method [3, 4] and existing conventional power plants may also be retro-fitted to oxy-coal
operation without major complications.

Fig. 1: Simplified schematic of the oxy-coal process with its main stages: air separation, combustion with
flue gas recycling, exhaust gas conditioning, and CO2 separation (adapted from [2])

The use of simulation tools such as Computational Fluid Dynamics (CFD) leads to a detailed fundamen-
tal understanding of the complex processes in coal combustion. Thus, mathematical modelling provides an
important instrument for future development and design of the oxy-coal combustion technology. However,
the specific conditions of the oxy-coal process result in several major changes concerning thermo-physical
properties which influence both combustion characteristics and heat transfer as well as emission behaviour
[5–9]. Given that, adjustments in the AIOLOS code, which has been developed at the IFK, were required in
order to extend the simulation capabilities of the AIOLOS code for oxy-coal operation as well as conven-
tional air-firing operation. Details about the enhanced models are given in the following section focusing on
the modelling of the coal conversion process and the heat transfer.
The objective of this study was to evaluate the accuracy and prediction quality of the enhanced modelling
approach as well as the impact of the operating conditions. For validation purposes extensive tests have
been carried out at IFK’s semi-industrial scale furnace (500 kWth ) which has been retro-fitted for oxy-coal
combustion. Detailed experimental data were compiled by in-flame measurements as well as continuous
exhaust gas monitoring. Simulations have been performed for both, conventional air-firing and oxy-coal
combustion conditions. The results are presented by comparison of simulation results with corresponding
experimental data highlighting one test case for each operation mode.
 Michael Mu_ller et al. / Energy Procedia 23 (2012) 197 – 206 199

2. CFD modelling of oxy-coal combustion

Modelling of turbulent reacting flows, and in particular of pulverized coal combustion systems, has
to account for fluid flow, chemical reactions, and heat transfer phenomena. The mutual influence of the
involved physico-chemical processes requires a simultaneous numerical solution of a system of strongly
coupled differential equations, i.e. the governing equations of mass, momentum, energy, and the mean
mass fraction of each species which participates in the considered chemical reactions. The general transport
equation in direction j may be formulated as
 
∂(ρΦ) ∂(ρu j Φ) ∂ ∂Φ
+ = ΓΦ + SΦ (1)
∂t ∂x j ∂x j ∂x j

with ρ, t, u, x, ΓΦ , and S Φ denoting density, time, velocity, coordinate, diffusion coefficient, and source term,
respectively. Equation (1) describes the local change of the Favre-averaged variable Φ with the correspond-
ing transient, convective, diffusive, and source/sink terms. Furthermore, additional sub-models are required
to account for the broad range of physical and chemical processes within the combustion system.
Simulations have been performed using the CFD code AIOLOS which is based on the Finite Volume
method. Incompressible flow and stationary boundary conditions are assumed. The two-phase flow is
treated as a simplified Eulerian quasi-one-phase flow neglecting slip between gas and dispersed particle
phase. Pressure-velocity coupling is modelled by the SIMPLE method in combination with the interpolation
scheme from Date [10] for pressure correction. The standard k-ε model [11] is applied to describe turbulence
phenomena and the Eddy Dissipation Concept [12] accounts for turbulence-chemistry interactions. The
Discrete Ordinates method is utilized for modelling radiative heat transfer. In addition, the code has been
optimized for vectorization and parallelization and allows domain decomposition. Hence, efficient use of
high performance vector platforms has been enabled. More information concerning the AIOLOS code is
given elsewhere [13–15].
Further details of the developed chemical reaction scheme and the radiation model are illustrated in the
following sections. The coal combustion process can be split into a sequence of stages: devolatilization,
gasification and combustion of the remaining char, and combustion of the volatiles released during pyrol-
ysis. Due to the number of reactions involved, the modelling approach within a CFD framework has to be
simplified in order to maintain reasonable computational effort.

2.1. Coal devolatilization

The devolatilization stage is generally considered as a thermal decomposition process. Thereby, the
surrounding atmosphere has only an indirect impact via heat transfer to the coal particles. As a consequence,
commonly used devolatilization models are considered to be applicable to oxy-coal conditions as well.
Whereas the primary pyrolysis is often represented by a single hypothetical reaction of dry-ash-free
coal decomposing to char and volatiles containing mostly CO, CO2 , H2 O, H2 , light hydrocarbons (Cn Hm ),
and tars (Cx Hy Oz ), the secondary pyrolysis involves several reactions to describe tar conversion and soot
formation. The suggested standard reaction scheme includes the corresponding reactions: tar gasification at
low temperatures, tar decomposition into soot at high temperatures, and further oxidation of tar and soot. A
detailed description of the coal devolatilization model used in AIOLOS can be found in [14].
Experiments of coal pyrolysis in N2 and CO2 atmosphere indicate that the model described above is
suitable for oxy-coal conditions if an appropriate gas phase chemistry model is used which accounts for
shift reactions and gas phase equilibrium [16].

2.2. Homogeneous chemistry

At conventional air-firing combustion the most important gas phase reaction which determines flame
speed and the promotion of chain branching is:

H + O2  O + OH . (R.1)
200 Michael Mu_ller et al. / Energy Procedia 23 (2012) 197 – 206

At oxy-coal combustion, however, the reaction

H + CO2  CO + OH (R.2)

is of similar relevance due to the specific CO2 -rich atmosphere [17]. Reactions (R.1) and (R.2) indicate
that in oxy-coal systems CO2 competes with O2 for the available H-radicals, which may cause a reduction
of flame speed and lower availability of O-radicals. Furthermore, high CO2 levels locally promote the
formation of CO in fuel-rich regions via reaction (R.2). Because detailed chemistry models which are
capable of modelling radical reactions are computationally prohibitive within engineering applications, the
standard global gas phase reaction model has to be extended to consider the specific oxy-coal conditions
[18].
In order to account for the chemical effects of high CO2 concentrations in the oxidizing atmosphere, the
homogeneous water-gas-shift reaction

H2 O + CO  CO2 + H2 (R.3)

needs to be incorporated in the global reaction scheme as an equilibrium reaction [18]. The combustion of
light hydrocarbons Cn Hm , which are formed during the devolatilization stage, is modelled as

Cn Hm + n/2 O2 → n CO + m/2 H2 . (R.4)

The intermediate species H2 is supposed to be in chemical equilibrium with H2 O, stated as

H2 + 0.5 O2  H2 O . (R.5)

This assumption has proven to be very important for high temperature flames with elevated O2 concentra-
tions which may occur under oxy-coal conditions, since the chemical equilibrium of reaction (R.5) is shifted
towards the educt side with temperatures exceeding 2000 K. Neglecting the reverse reaction would then lead
to a local over-prediction of the flame temperature. The calculation of the respective equilibrium constants
as a function of standard Gibbs free energy is achieved by polynomial fitting to the respective data from
JANAF tables [19]. The corresponding rate expressions and kinetic parameters of reactions (R.3)-(R.5) are
compiled in [18].

2.3. Heterogeneous chemistry

Heterogeneous chemistry describes the reactions of the residual solid after pyrolysis. Despite the de-
velopment of various phenomenological models in the past, the heterogeneous chemistry within coal com-
bustion is still topic of ongoing research due to the number of occuring chemical and physical processes
and their mutual interactions. The most commonly used rate equations are simple Arrhenius-type expres-
sions employing two kinetic parameters: char specific frequency factor and char specific activation energy.
In doing so, the reaction progress is assumed to depend on the interaction of the chemical reaction and
the physical diffusion of oxidizer and products through the particle boundary layer. Measurements of char
reactivity indicate that the intrinsic char combustion rate is similar under oxy-coal and air combustion con-
ditions. It was found that the oxygen consumption, and thus char conversion proceeds only slightly slower
in CO2 than in N2 atmosphere [16]. Since the char combustion rate differs only insignificantly for both
experimental set-ups, it can be considered to be approximately the same under air and oxy-coal conditions.
As generally accepted in most modelling approaches, char is assumed to consist of pure carbon. At
conventional combustion, char oxidation with O2 (reaction (R.6)) is the dominating reaction. In oxy-coal
systems, however, especially CO2 and H2 O have to be considered as oxidizers. This leads to the following
set of main reactions:

(1 + f ) C + O2 → (1 − f ) CO2 + 2 f CO (R.6)

C + CO2 → 2 CO (R.7)
 Michael Mu_ller et al. / Energy Procedia 23 (2012) 197 – 206 201

C + H2 O → CO + H2 (R.8)

with f denoting a statistical mechanism factor within the range of 0 to 1. At combustion temperatures above
1000 ◦C f may be presumed to be constant with the main product of reaction (R.6) being CO, resulting in:
f ≈ 1 [20]. The Boudouard reaction (R.7) and the heterogeneous water-gas-shift reaction (R.8) are mostly
neglected in air combustion simulations. But in O2 -lean regions both reactions may have major impact
because partial pressures of CO2 and H2 O are generally higher in oxy-coal combustion systems, the latter
especially in case of wet recycle systems. In general, both reactions should be considered as equilibrium
reactions since product inhibition may occur [21]. Yet, regarding the equilibrium constants of each reaction
reveals that – at typical combustion temperatures and ambient pressure – the equilibrium is shifted towards
the product side. On this basis, reactions (R.7) and (R.8) may be considered irreversible. A comprehensive
analysis of char reaction models under oxy-coal combustion conditions including details about modelling
the char morphology is given in [18].

2.4. Gas radiation

The heat transfer in coal-fired furnaces is dominated by thermal radiation which is mainly influenced by
temperature and the composition of the participating medium. In general, the radiative heat transfer may
be split into gas radiation and particle radiation with the governing participating media being CO2 and H2 O
and char, soot and fly ash. Compared to conventional combustion, the oxy-coal conditions result on the one
hand in higher gas emissivity because of the specific gas composition in the furnace and on the other hand
in enhanced particulate matter concentrations due to lower gas volumes [22]. In a first step, the focus of
model development was put on gas radiation.
In general, the numerical solution of the radiative transfer equation (RTE) has to account for both the
spatial distribution of the radiative intensity and the spectral dependency of the optical properties of the par-
ticipating medium. However, CFD codes often employ simplified global models which neglect the spectral
variation by treating the gas mixture as one grey medium in order to solve a spectrally integrated RTE. One
of those models is the Weighted Sum of Grey Gases (WSGG) model which approximates the medium as a
mixture of grey gases with constant absorption coefficients associated with weighting factors [23]. Within
the standard formulation of this model those coefficients and according weighting factors are given for a
fixed partial pressure ratio of CO2 and H2 O. With this being only valid in regions where combustion is
almost finished, the resulting total absorption coefficient is often deemed to be inappropriate for strongly
varying CO2 /H2 O ratios. As a consequence, adapted formulations of the WSGG model have been pub-
lished recently in order to account for different partial pressure ratios of CO2 and H2 O specific for oxy-coal
conditions [24, 25]. To overcome the limitations of the standard WSGG model, Leckner proposed a more
general model which predicts the total emissivity of a gas mixture depending on its composition and tem-
perature [26]. The corresponding total absorption coefficient which is calculated from the total emissivity
has shown to yield very accurate results compared to benchmark calculations carried out with band models,
especially with path lengths typical for industrial boilers [27]. Consequently, Leckner’s model is used within
the present simulations.

3. Comparison of simulation and experiments

3.1. Experimental setup

The IFK test facility is a vertical down-fired furnace which is optimized for investigation of combustion
processes with different kinds of fuels at staged and un-staged conditions. For the oxy-fuel combustion
experiments, pure O2 from an external storage tank may either be premixed with the wet recycled flue gas
or directly injected into the furnace. More information about the furnace and specifically about the oxy-fuel
operation is given elsewhere [28, 29].
Details of the top-mounted swirl burner are presented in Fig. 2. As indicated by the arrows, the swirl
202 Michael Mu_ller et al. / Energy Procedia 23 (2012) 197 – 206

Fig. 2: Details of the swirl burner with inlets for air and oxy-coal operation (left: light grey denotes air;
right: light / dark grey denote recycled flue gas / pure oxygen).

Table 2: Boundary conditions of the benchmark test cases.

Inlet streams
Coal Primary+ Secondary streams
Core Inner Lances++ Outer
           
kg/h m3STP /h m3STP /h m3STP /h m3STP /h m3STP /h
Oxy-fuel case 35.0 31.0 9.0 – 56.0 190.0
Air case 36.0 37.0 9.0 64.0 15.0 192.0
Composition of secondary streams Core, Inner, and Outer (see Fig. 2)
O2 CO2 H2 O inerts (N2 +Ar)
[vol.-%] [vol.-%] [vol.-%] [vol.-%]
Oxy-fuel case 3.33 66.75 23.54 6.37
Air case 20.84 0.04 0.49 77.71
+
consisting of CO2 and air, respectively; ++ consisting of O2 and air, respectively

generator is integrated in the outer annular cross-section. Due to the cylindrical shape of the furnace and the
burner geometry, the flame may be assumed to be axis-symmetric. The burner has been designed specifically
for oxy-coal combustion and because each of the inlet flows has a separate control system, this burner design
allows high flexibility concerning distribution and composition of the individual volume flows at the inlet.
The total inlet flow is divided into a concentric orifice where the pulverized coal is transported by a primary
stream, and four separate secondary streams with the compositions depending on the operation mode (see
Fig. 2). Bottled CO2 and air is used as carrier gas in the primary stream for oxy-coal and conventional air
operation, respectively. Similarly, pure CO2 or air serves as purge gas of the integrated flame detectors for
the different operating conditions.

3.2. Operating conditions

The most relevant operating conditions of the benchmark test cases are listed in Table 2. Both cases are
characterized by similar burner aerodynamics and swirl conditions. Furthermore, in combination with the
induced swirl, stable flame conditions are attained for both configurations. The thermal input is 287 kWth
and 279 kWth for air and oxy-fuel conditions, respectively. While at oxy-coal operation O2 is directly
injected through the eight lances and the residual secondary streams consist of pre-heated recycled flue gas,
at conventional air-firing combustion all secondary streams consist of pre-heated air (see Fig. 2). In the
oxy-fuel case, the flue gas recycling is operated in wet mode at a recycling rate of 74.6 % resulting in a total
O2 content in the combustion gas of 22.4 vol.-%. The global oxidant-to-fuel ratio is given with λ ≈ 1.14 in
both benchmark test cases.
 Michael Mu_ller et al. / Energy Procedia 23 (2012) 197 – 206 203

Table 3: Properties of US bituminous coal.

Proximate Analysis Ultimate Analysis
Cfix Volatiles Moisture Ash C H N S O
[wt.-%] [wt.-%] [wt.-%] [wt.-%] [wt.-%] [wt.-%] [wt.-%] [wt.-%] [wt.-%]
*
ar 53.30 32.03 2.31 12.34 73.05 4.44 1.41 0.97 5.23
**
daf 62.46 37.54 – – 85.84 5.22 1.66 1.14 6.15
*
as received; ** dry, ash-free basis

Fuel properties are compiled in Table 3. The approximated particle size distribution of the pulverized
US bituminous coal is derived from sieve analysis resulting in ten discrete particle size classes. This exper-
imental setup has been operated successfully in a previous study with similar operating conditions utilizing
Lausitz lignite as fuel [29, 30].

3.3. Comparison of simulation and experiment

The results are presented focusing on gas temperature and the main combustion gas species (O2 , CO,
CO2 ) and are discussed based on axial profiles along the furnace centerline as well as radial profiles at
exemplary furnace levels. Comparing the characteristics of the oxy-coal to the air-firing case in general,
it can be seen that the temperature profiles as well as the O2 levels are very similar (see Figs. 3 and 4).
But as expected, the CO and CO2 levels differ strongly as the CO release is about twice as high during at
oxy-coal combustion compared to the air-firing case. Those general characteristics are also reflected by the
simulation results.
The axial plots of the gas temperature (Fig. 3a) and the O2 concentration (Fig. 3b) reveal that from about
0.3 m the fundamental trends are predicted correctly and fit fairly well with the measured data. However, as
indicated by the low temperatures as well as the O2 peaks in the near burner zone, the simulations appear
to predict the flame ignition too far downstream for both cases. The corresponding CO profiles in Fig. 3c
show that the CO levels are significantly under-predicted. This may also be caused by the ignition delay
observed in the simulations. Due to the low temperatures and the high O2 levels in the burner vicinity there
is a reduced CO release/build-up within the model. Yet, regarding the CO2 profiles (Fig. 3d) the simulation
results agree well with the experimental data, both in terms of the overall trend as well as the absolute
values. The radial plots in Fig. 4 show the profiles of the gas temperature and concentrations of O2 and
CO2 at levels near the burner for the oxy-fuel case. On the abscissae 0 m corresponds to the furnace axis
and 0.4 m to the furnace wall. The radial plots confirm the observations regarding the ignition delay within
the simulations. Accordingly, at level 2 the low temperature zone and the O2 peak in the furnace center are
evident (see Figs. 4a and 4b) whereas at level 3 both the temperature and the concentration profiles are more
uniform (see Figs. 4c and 4d).
Ultimately, the comparison of the results reveals that the stated conclusions concerning the ignition de-
lay are valid for both benchmark cases. As a consequence, the identified discrepancies seem to be caused by
more general issues rather than the oxy-coal specific model development presented in the previous section.
Apparently, the model does not predict the mixing behaviour and turbulence phenomena correctly for this
particular burner layout. This leads to local deviations regarding the description of ignition and flame prop-
erties. To some extent, the inaccuracies may also be due to partially uncertain thermal boundary conditions
as well as leakage air which may not be reproduced correctly within the simulations. A certain amount of
leakage air is indicated by the relatively high N2 levels in the secondary streams of the oxy-fuel case (see
Table 2).
204 Michael Mu_ller et al. / Energy Procedia 23 (2012) 197 – 206

(a) Gas temperature (b) O2 concentration

(c) CO concentration (d) CO2 concentration

Fig. 3: Axial profiles along the furnace centerline showing both benchmark test cases (oxy-fuel and air
operation).

(a) Level 2 @ 0.18 m from the burner (b) Level 2 @ 0.18 m from the burner

(c) Level 3 @ 0.33 m from the burner (d) Level 3 @ 0.33 m from the burner

Fig. 4: Radial profiles at furnace levels 2 and 3 showing the gas temperature and species concentrations of
the oxy-fuel case.
 Michael Mu_ller et al. / Energy Procedia 23 (2012) 197 – 206 205

4. Conclusions

An efficient computational modelling framework for oxy-coal combustion was developed and has been
implemented into the CFD code AIOLOS. In order to account for the particular conditions of oxy-coal
combustion, adjustments within certain sub-models were carried out covering mainly reaction mechanisms
and gas radiation. Validation simulations were performed against benchmark tests at IFK’s 500 kWth facility
considering an oxy-fuel case as well as a conventional air-firing case.
The comparison of simulation results and experimental data reveals that the implemented models are
applicable for both operation modes, oxy-coal and air-firing. In general, the calculations agree quite well
with the measurements for both benchmark cases. Nevertheless, some deviations are identified – especially
in the near burner region where the simulations predict the ignition zone further downstream than detected
in the corresponding experiments. Those deviations appear to be caused by more general issues: on the
one hand regarding the modelling of the mixing behaviour and turbulence, and on the other hand regarding
partially uncertain boundary conditions. Moreover, additional validation simulations at various scales are
essential to ensure the reliability of the developed modelling framework.

Acknowledgement

The authors would like to thank ALSTOM Power Systems GmbH, EnBW Kraftwerke AG, and E.ON
Energie AG for funding the presented work. Computational resources have been provided by the High
Performance Computing Center Stuttgart (HLRS).

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