PERGAMON Progress in Energy and Combustion Science 25 (1999) 387–436

www.elsevier.com/locate/pecs

Components, formulations, solutions, evaluation, and application

of comprehensive combustion models
A.M. Eaton 1, L.D. Smoot 2,*, S.C. Hill 3, C.N. Eatough 4
Advanced Combustion Engineering Research Center, Brigham Young University, Provo, UT 84602, USA

Abstract
Development and application of comprehensive, multidimensional, computational combustion models are increasing at a
significant pace across the world. While once confined to specialized research computer codes, these combustion models are
becoming more readily accessible as features in commercially available computational fluid dynamics (CFD) computer codes.
Simulations made with such computer codes offer great potential for use in analyzing, designing, retrofitting, and optimizing the
performance of fossil-fuel combustion and conversion systems.
The purpose of this paper is to provide an overview of comprehensive combustion modeling technology as applied to fossil-
fuel combustion processes. This overview is divided into three main parts. First, a brief review of the state-of-the-art of the
various components or submodels that are required in a comprehensive combustion model is presented. These submodels
embody mathematical and numerical representations of the fundamental principles that characterize the physico-chemical
phenomena of interest. The submodel review is limited to those required for characterizing non-premixed, gaseous and
pulverized coal gasification and combustion processes. A summary of the submodels that are available in representative
computer codes is also presented.
Second, the kinds of data required to evaluate and validate the predictions of comprehensive combustion codes are consid-
ered. To be viewed with confidence, code simulations must have been rigorously evaluated and validated by comparison with
appropriate experimental data, preferably from a variety of combustor geometries at various geometric scales. Three sets of
validation data are discussed in detail. Two sets are from the highly instrumented, pilot-scale combustor called the controlled
profile reactor (CPR) (one natural gas-fired and one coal-fired), and the other set is for a full-scale, corner-fired 85 MWe utility
boiler.
Third, representative applications of comprehensive combustion models are summarized, and three sets of model simulations
are compared with experimental data. The model simulations for the three test cases were made using two commonly used,

* Corresponding author. Tel.: 1 1-801-378-8930; fax: 1 1-801-378-1131.

E-mail address: lds@byu.edu (L.D. Smoot)
1
Research Associate; currently at Thiokol Propulsion.
2
Professor, Chemical Engineering.
3
Manager, Combustion Computations Laboratory.
4
Senior Manager, Combustion Resources, LLC.
CFD, Computational fluid dynamics; CFXe, CFD code from AEA Technology; CPD, Chemical percolation-devolatilization; CPR,
Controlled-Profile Reactor; DNS, Direct numerical solution; EB, Eddy breakup; FASTRANe, Commercial software, CFD Research Corp;
FLASHCHAIN, Network devolatilization model; FLUENTe, Comprehensive combustion codes from Fluent, Inc; FG-DVC, Functional group-
depolymerization, vaporization, condensation; HP, Hewlett Packard; ICE, Implicit, continuous fluid Eulerian numerical method; KIVA, Los
Alamos National Laboratory code for internal combustion engines (ICE method); MF, Mixture fraction; MWe, Megawatt, electric; NMR,
Nuclear magnetic resonance; PDF, Probability density function; PCGC-3, Comprehensive combustion code, Pulverized Coal Gasification and
Combustion, 3-dimensional; PISO, Numerical solution method for semi-implicit partial differential equations; RAMPANTe, Commercial
software using ICE method, Fluent, Inc; RICE, Los Alamos National Laboratory code for internal combustion methods; RNG, Re-normalized
group; RSM, Reynolds Stress Model; RTE, Radiative Transport Equation; SC, Species concentration; SIMPLE, SIMPLEC, SIMPLER, Semi-
implicit numerical solution methods for CFD codes; SSF, Stochastic separated flow; STP, Stochastic transport of particles; TG-FTIR, Thermo-
gravimetric-Fourier transform infrared; WSGGM, Weighted sum of grey gases method.

0360-1285/99/$ - see front matter q 1999 Elsevier Science Ltd. All rights reserved.
PII: S0360-128 5(99)00008-8
388 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

CFD-based computer codes with comprehensive combustion model features, PCGC-3 and FLUENT 4.4. In addition to the
standard version of FLUENT, predictions were also made with a version of FLUENT incorporating advanced submodels for
coal reactions and NO pollutant formation. q 1999 Elsevier Science Ltd. All rights reserved.
Keywords: Combustion; Models; Comprehensive; Review; Components; Evaluation; Application

Contents
Nomenclature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 389
1. Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 390
1.1. The potential of combustion modeling technology . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 390
1.2. The importance of model validation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 391
1.3. Objective and approach . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 391
2. Review of multidimensional comprehensive combustion model features . . . . . . . . . . . . . . . . . . . . . . 392
2.1. Gaseous turbulent flow with heat transfer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 392
2.1.1. Basic equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 392
2.1.2. Solution methods for equations of motion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 394
2.1.3. Modeling turbulence with finite volume approximations . . . . . . . . . . . . . . . . . . . . . . . . 395
2.1.4. Wall functions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 397
2.1.5. Low-Reynolds-number approaches . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 398
2.2. Gaseous turbulent combustion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 398
2.2.1. Modeling reaction and mixing time-scales simultaneously . . . . . . . . . . . . . . . . . . . . . . 399
2.2.2. Mixture fraction approach . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 399
2.3. Radiative energy transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 400
2.3.1. Governing equations for radiative heat transfer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 400
2.3.2. Radiative properties of gases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 401
2.3.3. Radiative properties of entrained particles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 401
2.3.4. Radiative heat transfer equation solutions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 402
2.4. Multiphase flow models for reacting flows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 403
2.4.1. Modeling dilute–dispersed multiphase flow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 404
2.4.2. Eulerian–Eulerian separated flow models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 404
2.4.3. Lagrangian formulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 404
2.4.4. Probabilistic formulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 405
2.5. Particle reaction submodels . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 405
2.5.1. Particle devolatilization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 405
2.5.2. Char oxidation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 408
2.6. NOx pollutant formation models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 409
2.6.1. Thermal NO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 410
2.6.2. Prompt NO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 410
2.6.3. Fuel NO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 410
2.6.4. Reburning . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 411
2.7. Comprehensive combustion code solution strategies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 411
2.7.1. Overall solution approach . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 411
2.7.2. Examples of solution strategies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 413
3. Evaluation of comprehensive combustion model predictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 413
3.1. Data requirements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 413
3.1.1. Laboratory-scale data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 414
3.1.2. Large-scale data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 415
3.2. Data availability . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 416
3.3. Data examples for comprehensive code evaluation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 417
3.3.1. Laboratory-scale combustor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 418
3.3.2. Large-scale furnace . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 419
4. Model predictions and comparisons with data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 420
4.1. Description of codes used for predictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 420
4.2. CPR gas predictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 421
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 389

4.3. CPR coal predictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 424

4.4. Utility furnace predictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 427
5. Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 429
Acknowledgements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 432
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 432

Nomenclature s unit vector

T temperature (K)
A pre-exponential factor t time (s)
A area ui velocity component (m/s)
a absorptivity U free stream velocity (m/s)
B body force (kg/m 2 s 2) U1 dimensionless velocity
BD diffusion coefficient (m 2/s) ui gas velocity in Cartesian coordinates (tensor
BP product constant notation) (m/s)
BR reactant constant V velocity (m/s)
C molar concentration (kmol/m 3) X molar fraction
C turbulent model constant x molar concentrations (kmol/m 3)
c char bridge x coordinate direction (m)
D diffusion coefficient (m 2/s) xi Cartesian coordinates (tensor notation)
d diameter of particle Y mass fraction
E wall velocity constant Y fraction of volatiles
E activation energy (kJ/kmol K) y direction from wall (m)
E emissive power y1 dimensionless position
F force on particle Greek symbols
f volatiles fraction b labile bridge population
f turbulent k– 1 model parameter d ij Kroncker delta function
f mixture fraction d side chain
fO2 required oxygen ratio 1 emissivity
G defined by 2.13 1 kinetic energy dissipation rate
g mixture fraction variance F dissipation function (kJ/m 2 s)
g gas F phase function
h enthalpy (kJ/kg) f conserved scalar
I radiative intensity fI stoichiometric ratio, CO/CO2
k turbulent kinetic energy (kJ) G turbulent energy diffusion coefficient (m 2/s)
k reaction rate coefficient (m/s) k absorption coefficient
km mass transfer coefficient m viscosity
l length, mixing length (m) ms cosine of scattering angle
Mi molecular weight (kg/kmol) P product
m mass (kg) n kinematic viscosity
mi mass fraction n volatiles
n number density (m 23) n 0i product stoichiometric coefficient
N total number of chemical species n 00i reactant stoichiometric coefficient
Q radiative cross-section (m 2) t shear stress
Q heat transfer rate (kJ/s) r density (kg/m 3)
qr radiative heat transfer rate (kJ/s) s Schmidt number
P spherical harmonic moment s scattering coefficient
Pl path (beam) length (m) s Boltzmann constant
p,P pressure (Pa) s11 lattice coordination number
p0 initial number in coal lattice V phase angle
R universal gas constant (kJ/kmol K) v unit vector
R reaction rate (kg/m 2 s)
r reaction rate (kg/m 2 s) Subscripts
S source term (kJ(kg)/m 2 s) 2 1, 2 2,
s conserved scalar 23 reverse reaction
390 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

1, 2, 3 forward reaction, turbulent model constant t total moles

abs absorption
Superscripts
b black body 0
activated
b bridge 0
fluctuating component
bridge bridge
, Favre-averaged mean value
c, char char
- mean value
C constant
a apparent oxygen order
CO carbon monoxide
h enthalpy
Co initial number of char bridge
m mass
cross crosslink
n reaction order
cluster cluster
R reaction
d particle diameter
r reactive
do oxidizer diffusion
u momentum
e effective
a reaction order exponent
e eddy or turbulent
a temperature exponent
F furnace
f fraction (radiation)
f mixture fraction
frag fragment 1. Introduction
frag tar precursor fragment
g mixture fraction variance Fossil fuels are the major source of energy in the world
g, gas gas and will continue to be so for the foreseeable future [1,2].
h enthalpy Major efforts are therefore being invested in making the use
HCN hydrogen cyanide of these fuels more efficient and environmentally accept-
i ith species able. A significant portion of these efforts for the past
i location index quarter century has focused on the development of multi-
i species index dimensional, mathematical models of boilers, reactors,
j location index gasifiers, and pyrolyzers that can be used to design and
j species index analyze fossil fuel combustion processes. These models
k location index serve as tools when characterizing reactive flow processes
k kinetic energy (m 2/s 2) that complement and, in some cases, replace physical
l species index experiments with equivalent ‘numerical’ experiments.
l, m mixing length
m mass 1.1. The potential of combustion modeling technology
m band index
NH3 ammonia Development of fossil-fuel combustion technology in the
NO nitric oxide past was largely empirical in nature, being based primarily on
O2 oxygen years of accumulated experience in the operations of utility
o initial number furnaces and on data obtained from sub-scale test facilities.
o oxidizer Empirically based experience and data have limited applic-
op oxidizer at particle surface ability, however, when considering changes in process par-
ox oxidation ameters, such as evaluating firing strategies for improving
p primary combustion efficiencies or mitigating pollutant formation.
p particle Large-scale furnace data are typically limited to effluent
p product measurements. Sub-scale data, while providing valuable infor-
R reactant mation and insights into governing phenomena, are often
r radiation expensive to obtain and the conclusions from the results can
reb reburning be difficult to extrapolate to large-scale systems because of the
s secondary complex nature of turbulent, reactive flow processes in non-
s scattering premixed flames. Combustion modeling technology bridges
v volatiles the gap between sub-scale testing that tends to be phenom-
w wall enological in nature, and the operation of large-scale
1 dissipation furnaces typically used for power generation by providing
m viscosity information about the combustion processes that experimen-
l stress tal data alone cannot practically provide.
d side chain Combustion modeling technology can take many forms,
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
but the type that will be considered here will be referred to
as a comprehensive combustion model. The term “compre-
hensive” is used to signify that submodels for all pertinent
physico-chemical mechanisms have been assembled into an
integrated model with a solution approach that can
adequately simulate the overall combustion process of inter-
est. As an example, when modeling pulverized coal combus-
tion, the framework for the solution approach is based on
computational fluid dynamics (CFD) using numerical sol-
utions of multidimensional, differential equations for
conservation of mass, energy, and momentum. Other
submodels are coupled within this framework to account
for gaseous species mixing and chemical reactions, coal
particle devolatilization and char oxidation, and radiant
energy transport [3]. Information available from model
predictions can include temperature distributions, gas
composition, velocity, particle trajectories, extent of particle
burnout, NOx formation and reduction, SOx formation and
capture, pressure distribution, particle size distributions,
ash/slag accumulation, and so forth. Most models of this
type will provide spatial variation of such quantities,
while some also provide temporal dependence.
Comprehensive combustion models offer many advan-
tages in characterizing combustion processes that can effec-
tively complement experimental programs. Code
predictions are typically less expensive and take less time
than experimental programs, and such models often provide
additional information that cannot always be measured.
Computational modeling thereby becomes a cost-effective,
complementary alternative to exhaustive testing in the design-
ing, retrofitting, analyzing, and optimizing the performance of
fossil fuel combustion and energy conversion systems.
Because combustion models are based on fundamental
conservation relationships, a wide variety of combustion
processes and systems with similar features can be analyzed
with the same modeling approach, and the potential uses for
this technology are essentially unlimited. Examples of
applications cover a range of different kinds of fossil
fuels, such as gas, liquids, solids, and slurries, in a variety
of different kinds of combustors, furnaces, gasifiers, or pyro-
lyzers. Typical objectives of these applications have been to
determine key information required for program planning,
to study the effects of various firing alternatives or different
fuel feedstocks on process performance, or to aid in process
design and optimization. Other objectives have included
trend analysis, retrofitting, identification of test variables,
or scaling of measurements. Examples include determining
carbon loss, optimization of low-NOx burners, definition of
regions of particle impact on walls of furnaces, effects of
changes in fuel feedstock quality, effects of changes in
burner configuration or impacts of larger and smaller coal
particle sizes.
The use of combustion models is also becoming more
prevalent because the models have become easier to obtain
and apply. Once available only in specialized research
computer codes, combustion models are now also accessible
391
as features in more user-friendly commercial CFD
programs. The computer requirements for running these
codes are also becoming much more acceptable due to
improved numerical methods and more advanced hardware
technology. Currently, three-dimensional code solutions for
full-scale furnaces utilizing hundreds of thousands of grid
node points are being obtained on advanced, high-powered
engineering workstations [3]. Individuals trained to use such
models are also becoming more readily available in the form
of graduating students who have experience in the develop-
ment and application of comprehensive modeling technol-
ogies. Even when organizations cannot support the
development of such technology in-house companies and
consultants have emerged that can provide appropriate
modeling services.
1.2. The importance of model validation
While combustion modeling technology offers great
potential, a major challenge in the use of such technology
is obtaining confidence that a comprehensive modeling
approach adequately characterizes, both qualitatively and
quantitatively, the combustion process of interest. This is
typically accomplished by making comparisons of code
predictions with experimental data measured from flames
in reactors that embody the pertinent aspects of the turbulent
combustion of coal, oil, gas, or slurry fuels. Consequently,
data from a range of differently sized facilities are necessary
to validate the adequacy of code predictions and establish
the degree of precision that the code can provide in simulat-
ing the behavior of industrial furnaces. Such detailed data
also provide new insights into combustion processes and
strategies. Data from both large- and small-scale systems
are also necessary because the detailed measurements poss-
ible in the laboratory-scale facilities often complement the
more coarse or sparse measurements of three-dimensional
flow patterns and flame heat characteristics obtained in full-
scale industrial and utility furnaces.
1.3. Objective and approach
Because of its increasing prevalence and great potential in
helping to solve problems relating to the clean and efficient
use of fossil fuels, it is important that engineers and scien-
tists working in fields involving combustion processes and
systems become familiar with the basic features and
capabilities of comprehensive combustion modeling tech-
nology. This familiarity should include an awareness of
the promises offered by modeling technology, the assump-
tions and limitations of the modeling approaches, and direc-
tions that are being pursued in current research. This paper is
intended to be a source for gaining this familiarity.
The overview of the art and science of comprehensive
combustion modeling presented here is divided into three
parts. The first part focuses on the basic features of
comprehensive combustion models. These features
392 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
comprise the various submodels required to simulate the
physical and chemical mechanisms of importance in the
process, and the strategies employed in coupling the sub-
models together into an integrated computational process
model with an efficient solution procedure. Brief descrip-
tions of the state-of-the-art of the submodels will be
presented, which will be limited to those required for
characterizing non-premixed gas and pulverized coal gas-
ification and combustion processes. References to the litera-
ture are not intended to be exhaustive, but rather
representative of sources where additional, or more in-
depth information can be obtained. Solution strategies will
be discussed by reference to approaches used in several
representative computer codes as reported in the literature.
The second part of this review focuses on the data
required for comprehensive code validation and evaluation.
In particular, three sets of model simulations compared with
validation data will be reported. Two sets, one with natural
gas as the fuel, and one with pulverized coal as the fuel, are
for the pilot-scale combustor called the controlled profile
reactor (CPR). The other set is for a full-scale, corner-
fired 85 MWe utility boiler. Other sets of test data commonly
used by various combustion modeling researchers are also
briefly described and referenced. These data are intended to
also document a detailed database that could be used by
other investigators interested in comprehensive combustion
model evaluation and validation.
The third part of this review focuses on the demonstrated
capabilities of comprehensive combustion codes. Model
applications reported in the literature are summarized, and
comparisons of data with model predictions are presented in
detail for the three sets of data described in part two of this
review. The model simulations for the three test cases were
made using two commonly used, CFD-based computer
codes with comprehensive combustion model features,
PCGC-3 and FLUENT 4.4. In addition to the standard
version of FLUENT, predictions were also made with a
version of FLUENT incorporating advanced submodels
for coal reactions and NOx pollutant formation.
2. Review of multidimensional comprehensive
combustion model features
The focus for this discussion of comprehensive
combustion model features is on processes involving non-
premixed, turbulent diffusion flames, with emphasis on
pulverized coal combustion. A recent review of premixed
combustion modeling techniques has been provided by
Brewster et al. [4]. For the non-premixed processes of inter-
est, the oxidizer enters as a gas, while the fuel enters as a
gas, as particles or droplets entrained in a gas, or as a combi-
nation of gas, entrained particles and/or entrained droplets.
Only those cases where the entrained phase can be classified
as dilute (negligible volumetric fraction) and dispersed (no
particle–particle interactions) will be considered here.
Additional discussion is included for features required
specifically for modeling pulverized coal gasification and
combustion processes in furnaces and related combustors.
Turbulent, chemically reactive flow modeling for gaseous
combustion processes has been extensively reviewed by
others e.g. Refs. [5–7]. Multidimensional, entrained-flow
coal combustion and gasification models were reviewed
by Smoot and Smith [8,9] and by Niksa [10], with a more
recent update by Brewster et al. [3]. Based on these reviews,
the significant physical and chemical phenomena that are
typically required as a minimum to classify a combustion
model as comprehensive are illustrated in Fig. 1, which
pertains to a representative pulverized coal combustion
process. Three of the illustrated phenomena are common
to both gaseous flow and entrained flow combustion
processes: (1) gaseous, turbulent fluid mechanics with heat
transfer; (2) gaseous, turbulent combustion; and (3) radi-
ative energy transport.
Additional phenomena and related submodels that must be
added for entrained particle or droplet combustion include the
following: (4) multiphase, turbulent fluid mechanics; (5) liquid
vaporization from the particles or droplets; (6) particle
devolatilization; and (7) particle oxidation.
Finally, additional submodels for phenomena specific to
the particular process of interest must be added. For
example, with pulverized coal combustion, the following
are significant: (8) soot formation; (9) pollutant formation
and distribution; and (10) fouling/slagging behavior.
A discussion of the various approaches for modeling these
phenomena are presented in the same topical order as listed
above. The discussion of the separate phenomenological
modeling approaches will then be followed by a comparison
of solution strategies that have been used in assembling the
individual parts into an overall solution procedure. While
comprehensive combustion models typically account for
most or all of the phenomena indicated, the submodels
characterizing each phenomenon may differ both in the
approaches used for characterizing the details of the
physico-chemical mechanisms, and in the methodologies
employed for coupling the submodels into an overall
solution scheme.
2.1. Gaseous turbulent flow with heat transfer
2.1.1. Basic equations
A fundamental assumption in the study of gaseous turbu-
lent fluid flow is that the gas can be viewed as a continuum,
i.e. that the distance between molecules of gas and the mean
free path of the molecules is very small compared with the
physical dimensions of the geometric scale of interest.
Given this assumption, for non-reacting, gaseous flows,
there are five basic variables that must be considered in
modeling the fluid motion: three velocity components and
two thermodynamic properties. Determining the values for
these five variables as a function of space and time, which is
the solution of the flow field, is the function of the
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 393

Fig. 1. Major physical and chemical mechanisms in a pulverized-coal combustion process.

mathematical models of fluid motion. Since five variables five partial differential equations, written in Cartesian tensor
are of interest, the mathematical model must comprise at notation, required to model the flow is the continuity
least five independent equations. Additional constitutive equation:
equations are added if additional variables are introduced.
2r 2…rui †
As an example, if a third thermodynamic property must be 1 ˆ Sm …1†
considered, an additional equation can be added in the form 2t 2xi
of an equation of state. where r is the fluid density, ui are the velocity components
The derivation of the five equations that constitute a in each of the xi directions, and S m represents a source of
mathematical model of gaseous, turbulent fluid flow with mass generated on a volumetric basis. The first term on the
heat transfer can be found in several references, such as left side of this equation represents the rate of change of
Bird et al. [11], Hoffman et al. [12], or Crowe and Smoot mass per unit volume with time and the second term rep-
[13]. In these derivations, three fundamental laws of physics resents the change of mass resulting from convective
are employed: (1) conservation of mass; (2) Newton’s motion. The next three equations, summarized as one
second law of motion; and (3) conservation of energy equation written in Cartesian tensor notation, are the
(first law of thermodynamics). momentum equations or the equations of motion, one for
These laws can be used to derive integral relationships for each of the coordinate directions.
control volumes, or differential relationships for local points
in space. Differential relationships in the form of partial 2…rui † 2…rui uj † 2p 2
1 ˆ Bi 2 1
differential equations are the form most often employed in 2t 2xj 2xi 2xj
developing CFD numerical procedures and are presented " !#
here. 2ui 2uj 2 2uk
m 1 2 dij 1 Siu …2†
If the flow is assumed to be a Newtonian fluid, the first of 2xj 2xi 3 2xk
394 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
These equations are sometimes referred to as the Navier–
Stokes equations. In these equations, p is the local pressure,
m is the dynamic viscosity of the fluid, Siu are the sources of
momentum in each of the coordinate directions generated on
a volumetric basis, and Bi are body forces acting on the fluid.
The first term on the left side of this equation represents the
rate of change of momentum per unit volume with time and
the second term represents the change of momentum result-
ing from convective motion. On the right side of the
equation, the terms combined with m are viscous shear
forces resulting from the motion of the fluid.
The fifth equation, the energy equation, is in terms of
enthalpy:
! !
2…rh† 2…rui h† 2 2h
1 ˆ Gh
2t 2xi 2xj 2xj
2p 2u p
1 1 i 1 F 1 Sh …3†
2t 2xi
where h is the specific enthalpy, G h is the ratio of effective
viscosity and the Prandtl number, F is the dissipation func-
tion, and S h is the source of enthalpy generated on a volu-
metric source basis. As in the previous equations, the first
term on the left side of this equation represents the rate of
change of enthalpy per unit volume with time and the
second term represents the change of enthalpy resulting
from convective motion. The first term on the right side
represents the molecular diffusion of enthalpy based on
Fourier’s law of heat conduction. The terms on the right
side of the equation with pressure represent reversible
work done on the fluid, while F represents the irreversible
work, or dissipation of energy resulting from the shear
stresses, which is a heat source that raises the internal energy
of the fluid. This term is given by the expression:
"  #
2ui 2uj 2 2uk 2ui
Fˆm 1 2 dij …4†
2xj 2xi 3 2xk 2xj
2.1.2. Solution methods for equations of motion
Various numerical techniques have been employed in the
solution of the equations presented in the previous section.
The most fundamental solution technique is referred to as
direct numerical simulation (DNS). In DNS methods, the
transient form of equations of motion are solved numeri-
cally by means of spectral and pseudospectral techniques
that often assume periodic boundary conditions. A brief
review of DNS as applied to turbulent reactive flow
problems has been given by McMurtry and Queiroz [14].
Because of the complexity of general combustion problems,
and the limitation in capabilities of present computer
systems, DNS applications have focused primarily on the
study of fundamental flow structures. In combustion-related
flows, these studies have included the study of elementary
reaction mechanisms in simple geometries, such as the
effects of turbulence on reaction rates [15], mixing and
reaction in homogeneous turbulence [16], and two- and
three-dimensional temporally developing reacting mixing
layers [17,18]. DNS results have also been useful for eval-
uating modeling assumptions used in turbulent reactive
flow, such as the use of Favre-averaging in variable density
turbulent flows [19]. DNS is not currently an alternative for
modeling turbulent reactive flows in practical combustors,
however, primarily because of computer speed and memory
limitations, but also because of the difficulty in defining
detailed, transient boundary conditions. For example, if a
three-dimensional grid of 1,000,000 nodes is assumed,
where the smallest features of the flow (Kolomogorov
scales) are on the order of the grid size, and the largest
length scale is on the order of the computational domain,
the maximum Reynolds number that can be simulated is
about 464 (from Tennekes and Lumley [20]), well below
the range of most problems of engineering interest.
The second category of numerical techniques closely
related to DNS is known as vortex dynamics. The techniques
in this category approximate the solution of a vorticity
field in a Lagrangian formulation by means of discrete,
vortex-like flow structures that are created, transported and
destroyed as required to satisfy both the conservation
equations and the generation of vorticity in the viscous
shear layers. As with the DNS simulations, these techniques
have been limited to the study of fundamental flow charac-
teristics, such as the formation and reaction of a turbulent
gaseous jet [21], turbulent diffusion flame propagation [22],
and flame acceleration in obstacle-generated flow [23].
An overall review of this approach, as applied to turbulent,
chemically reactive flows, has been given by Ghoniem [24].
The most widely used general numerical techniques for
solution of the equations of fluid motion in CFD codes are
the closely related group approaches that can be summar-
ized as discretization methods. In these methods, the
derivatives in the partial differential equations are approxi-
mated by algebraic expressions corresponding to discrete
distances in the flow domain. The algebraic expressions
can be derived using finite-difference approaches (usually
based on Taylor’s series, polynomial expansions), and
finite-element approaches (based on calculus of variations,
and the method-of-weighted-residuals). Finite-difference
methods used in turbulent combustion modeling have been
reviewed by Ramos [25] and finite element methods have
been reviewed by Chung [26].
In a way that is more physically intuitive, the discretiz-
ation equations can also be derived using the integral form
of the conservation equations instead of the differential form
[27]. This method of derivation, called the finite-volume
approach, is also equivalent to a variant of the method-of-
weighted-residuals, called the subdomain or control-volume
formulation [28]. The finite-volume approach has become
the preferred approach for many computational fluid
dynamics applications, including most comprehensive
combustion codes, because it is amenable to a variety of
grid structures.
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
The end-result of the discretization methods is a set of
algebraic equations that can be solved to predict the mass,
momentum and energy transport at discrete points in the
flow domain. This collection of points is referred to as a
grid. The grid structure can be as simple as rectangular
cells, or as complex as tetrahedral elements constructed in
a fashion that follows a curvilinear surface. The methods for
solving the discretization equations for the computational
grid can be divided into two main categories based on
whether the compressible or incompressible form for the
equations of motion are being solved. While selected meth-
ods in both categories have been extended in recent years to
the simulation of flows comprising both flow regimes,
fundamental differences exist in the solution strategies.
The solution procedures for the compressible form of the
equations are often referred to as density-based solvers
because there is a direct coupling between the pressure
and the density which can be established through the
equation of state. These computational techniques include
the following: the explicit predictor–corrector methods
developed by MacCormack [29]; the explicit predictor–
implicit corrector approaches such as the algorithm used
by Thomas and Wilson [30] to study chemically reacting
turbulent jets; approximate-factorization block implicit
algorithms [31,32]; the flux vector-splitting techniques
[33]; and the flux-corrected transport algorithms [34,35].
More detailed presentations of these various approaches
are available in several references. A well-known method
for modeling turbulent, chemically reactive flows is the
implicit-continuous fluid Eulerian (ICE) method [36,37],
such as RICE [38] and KIVA [39], which are targeted
towards characterizing combustion processes in internal
combustion engines. Examples of commercial codes that
use this solution approach are the RAMPANTe code and
the FASTRANe code, which both incorporate features for
simulating turbulent, reactive flow processes.
The solution strategies for the incompressible form of the
equations of motion are different from the incompressible
form because the pressure variation is no longer coupled
with the fluid density (which can be constant). This results
because the dilatation of the fluid, (the 2ui =2xi term in Eq.
(2)), which is a measure of the compressibility of fluid, can
be shown using the continuity equation to be identically zero
for an incompressible fluid. Even for a compressible fluid, or
for flows with a changing density due to changes in tempera-
ture, the dilatation effect is minimal at low velocities (Mach
number less than 0.25) and is often neglected [11].
Terms involving the dilatation of the fluid therefore drop
out of the equations of motion and there is no longer a
linkage between the momentum and continuity equations
through the density that can be used to establish the value
for pressure. Mathematical manipulations of the continuity
and momentum equations are required to derive an
additional relationship for pressure. Methods based on this
approach are referred to as ‘segregated’ solvers, because of
the separation of the direct solution of the pressure from the
395
velocity prediction. This segregation can be done in two
different ways:
1. Vorticity-stream function formulation [40], in which two
variables, the fluid vorticity and the stream function, are
substituted into the continuity equation and momentum
equations. Two other equations in terms of the vorticity
and stream function result, which do not include the
pressure. These equations can be solved to predict the
velocity field, and the pressure is calculated from an
additional equation referred to as the Poisson equation
for pressure. This solution scheme loses much of its
appeal when extended to three dimensions because of
the lack of a simple stream function in three dimensions.
2. Primitive variable formulations, in which the equations
of motion are solved directly for velocity and pressure
(the ‘primitive’ variables) with the introduction of an
additional equation for pressure, such as the Poisson
equation, or those given in the family of approaches
SIMPLE and SIMPLER [28], SIMPLEC [41], and the
approach known as PISO [42,43].
In most practical fossil-fuel combustion simulations, the
incompressible form of the equations of motion using a
finite-volume form of the discretization equations are solved
with the SIMPLE-based approaches. The popularity and
relative robustness of this methodology is evidenced by
several commercial CFD codes that are available that are
based on these methods, such as FLUENTe and CFXe. In
many predictions, such as utility furnace analyses, it is also
assumed that the flow field is at a steady-state, and the
solution procedure is simplified by solving a steady-state
form of the equations of motion.
2.1.3. Modeling turbulence with finite volume
approximations
Because the distance between grid points in finite-volume
approximations is generally not sufficient to resolve all the
turbulent length scales, and because of the steady-state
assumption often used in flow simulations, auxiliary
relationships are required to account for the effects of turbu-
lence on the transport processes. These relationships are
developed by dividing the instantaneous properties in the
conservation equations into mean and fluctuating com-
ponents, as shown in the following equation [11]:
f ˆ f 1 f 0 …5†
where f is any conserved scalar variable. In addition, in
combustion modeling, an alternative method of averaging
the flow field variables known as Favre-averaging is defined
using the following relation:
rf
f~ ; …6†
r
where r is the density. As shown in this relation, Favre-
averaging is denoted using f~ instead of f : An advantage
396 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

of Favre-averaging, or density-weighted averaging, is the Most common turbulence models employ a form of the
elimination of density–velocity cross-product terms in the Boussinesq [11,51] hypothesis to model the Reynolds stress
momentum equations, which is an effective way to account terms, in which these stresses are assumed to be analogous
for the effects of density fluctuations due to turbulence to viscous dissipation stresses. A modified version of the
[8,44]. Gorner and Zinser [45] elaborate more on the advan- Boussinesq hypothesis for incompressible flow [46] is
tages and disadvantages of using conventional versus Favre- given by the following expression:
averaging. !
0 0 2u~i 2u~j
The substitution of these variable decompositions in Eq. 2ru i u j ˆ me 1 …9†
(5) for velocities in the equations of motion and continuity, 2xj 2xi
and time-averaging the subsequent relations results in the
The constant of proportionality in this equation, m e, is
following steady-state forms:
known as the dynamic eddy viscosity, turbulent viscosity,
2u~i or eddy diffusivity. The incentive for modeling the Reynolds
r ˆ S~ m …7†
2xi stresses in this manner is that the molecular viscosity in the
instantaneous equations can now be replaced with the eddy
" # diffusivity that accounts for the effects of turbulent flow
2…u~i u~j † 2p 2 2u~i 2u~i
r ˆ Bi 2 1 m 1 fluctuations, and the instantaneous conservation equations
2xj 2xi 2xj 2xj 2xi can be modeled with mean values. The disadvantage of
using the Boussinesq hypothesis is the use of mean-flow
2…ru 0i u 0j †
2 1 S~iu …8† quantities to represent instantaneous fluid behavior, and
2xj the inherent assumption of isotropic eddy diffusivity.
Given the Boussinesq hypothesis, a hierarchy of turbu-
The terms ru 0i u 0j are designated Reynolds stress terms.
lence models have resulted from different methods for
The modeling of these terms in the time-averaged conser-
calculating the eddy diffusivity. These models are normally
vation equations is known as turbulent closure, which is a
classified by the number of partial differential equations
major challenge of turbulence modeling in fluid dynamics
required for the calculation. Zero-equation models use an
solution schemes. Reviews of turbulence and its associated
algebraic model to determine eddy viscosity. One of the
closure problems with respect to computational modeling
most successful and well-known zero-equation approaches
have been given by Rodi [46] and more recently by Wilcox
is the Prandtl mixing length model [11], where the eddy
[47]. A review of turbulence models and their applications
viscosity is given by:
to swirling flows is given by Sloan et al. [48].  
 
No final solution to the problem of turbulence modeling 2  2u 
ne ˆ l   …10†
in CFD has yet been found, and this area continues to be an
active field of research. For example, an on-going collabor-
ative research effort continues to assess the state-of-the-art
of turbulence models by maintaining a databank of test
problems and providing information on the comparison of
predictions with data [49,50]. Only a cursory review of
techniques that have been applied to practical engineering
problems will be presented here.
The first level of turbulence modeling is to solve the set of
Reynolds stress equations directly, which is known as the
Reynolds stress model (RSM). These equations have been
derived and several approaches for solution have been
developed [46]. The RSM approach introduces third-order
correlations that are difficult to approximate, however, and it
can be computationally intensive, since an additional partial
differential equation is solved for each Reynolds stress term.
This method has not been shown to produce significantly
better results than less-intensive methods except for highly
non-isotropic reactive turbulent flow fields where secondary
flow features may be of interest. A variation of the RSM
model is the algebraic stress model in which several of the
Reynolds stress terms are approximated by simpler
algebraic relationships [48]. The algebraic stress model
bridges the complexity of the RSM with the eddy-viscosity
models that will now be discussed.
 2xj 
n e is the kinematic eddy viscosity …me =r† and l is the mixing
length. The evaluation of l generally varies as a function of
the type of flow being analyzed, such as wall boundary layer,
jet or wake. Schlichting [52], Kays and Crawford [53],
Patankar and Spalding [54], and Wilcox [47] provide
examples of the use of mixing length models. Well-known
implementations include the Cebeci–Smith [55] model,
which is applicable in situations where a well-defined
boundary layer can be defined, and the Baldwin–Lomax
model [56], which is a more general formulation developed
for handling separated flow phenomena.
One obvious shortcoming of the zero-equation model is
the dependence of the eddy viscosity on the gradient of the
mean velocity, …2u=2xj †. This suggests that turbulent effects
disappear as this gradient approaches zero, which neither
common sense nor experimental measurements justify. As
a more physically based alternative, it has been assumed that
n e is given by the expression [54]:
ne ˆ Ck lk1=2 …11†
where k ˆ …1=2†…u 0i u 0i †
is the kinetic energy (per unit mass)
of turbulent velocity fluctuations, and Ck is a constant
of proportionality. The introduction of k results in
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
one-equation turbulence models. The one-equation is a
partial differential equation for the transport of k, which can
be derived by first formulating a total kinetic energy equation
from the equations of motion, and then subtracting from this
the mean flow kinetic energy equation [20]. This results in
the following equation for the turbulent kinetic energy:
 
2k 2k 2 me 2k
1 ru~i ˆ 1G21 …12†
2t 2xi 2xi sk 2xi
In this equation, s k, referred to as the Schmidt number,
represents the ratio of the eddy viscosity used in the
equations of motion to an analogous eddy diffusivity in
the turbulent kinetic energy transport equation. The variable
1 is known as the kinetic energy dissipation. The variable G
is given by the expression
! highly swirling flows [48]. This shortcoming of the k– 1
2ui 2uj
G ˆ me 1 …13†
2xj 2xi
which represents the generation of turbulent kinetic energy.
In one-equation models, the length scale 1 is still determined
algebraically, and the accuracy of the predictions is based
typically based on the assumptions used in this determi-
nation. A review of one-equation models is provided by
Launder and Spalding [57] and, more recently, by Wilcox
[47]. A recent one-equation model that appears to be quite
accurate for practical external turbulent-flow applications is
that of Spalart and Allmaras [58].
The next step in sophistication of eddy viscosity models is
to eliminate the need to specify a length scale relationship.
In doing so, another partial differential equation is intro-
duced, which leads to two-equation turbulence models.
While a variety of two-equation models, such as the k–v
[59], have been proposed, by far the most common and well-
known is the k–1 model. The k–1 model was first suggested
by Harlow and Nakayama [60]. In this approach, the turbu-
lent kinetic energy, k, is related to its rate of dissipation, 1 ,
by the Prandtl–Kolamagorov relationship
f m Cm k 2
ne ˆ …14†
1 fully turbulent flow regime and auxiliary methods are
where fm and Cm are proportionality constants that are corre-
lated with particular kinds of flow fields, such as jets or
wakes. The transport equation for turbulent energy dissi-
pation is given by the following expression [61]:
! free stream flow region. The accuracy of the near-wall
   
21 21 2 me 21 1 12
1 ru~i ˆ 1 f1 C1 G 2 f2 C2 r
2t 2xi 2xi s1 2xi k k
…15†
This equation is similar to the other equations of motion
discussed previously. The second term on the right side of
the equation represents a source for the generation of kinetic
energy dissipation, while the third term represents a ‘dissi-
pation of energy dissipation.’ As with the equation for the
turbulent kinetic energy, a Schmidt number, s 1 , is the ratio
of the effective viscosity from the momentum equation and
397
the effective turbulent diffusivity of 1 . The application of
this model has been described by Launder and Spalding [57]
and Jones and Launder [61].
The k– 1 formulation has become the most widely used
approach for the solution of practical fluid dynamics
problems because of its general applicability. Several
reviews of the k– 1 model and its variations are available
in the literature, such as those by Nallasamy [62], Lakshmi-
narayana [63], Rodi [46], and Wilcox [47]. It does not rep-
resent the final answer in turbulence modeling however,
because of its various shortcomings. An important example
of one of these shortcomings is that the turbulence is
assumed to be isotropic, i.e. all normal stresses are identical.
With this limitation, secondary flow field effects cannot be
accurately predicted. This can be especially important in
model has led to the development of various approaches
for introducing anisotropic effects. One example of such a
model is the non-linear k– 1 model described by Speziale
[64]. This model represents the Reynolds stress tensor as a
non-linear expansion of the Boussinesq hypothesis, yet
keeps the mathematical complexity of the expression
manageable. The inclusion of the non-linear terms allows
for more accurate prediction of normal Reynolds stress
effects, and predicts secondary flows in non-circular ducts
that have been observed experimentally [64].
Another example of an ‘anisotropic’ k– 1 model is the
renormalization group (RNG) model [65,66]. The RNG
model is derived by a rigorous statistical (scale-elimination)
technique that includes the effects for swirl and other highly
strained flows, which greatly improves the predictive accu-
racy. An analytical formula for turbulent Prandtl numbers is
also provided, rather than the user-specified constant values.
An analytically derived differential formula for effective
viscosity that accounts for low-Reynolds-number effects is
also available.
A second major shortcoming of the k– 1 model is that it
does not relax to laminar flow conditions at low-Reynolds
numbers. The k– 1 model assumes a high-Reynolds number,
required to model the transitions between laminar flow
behavior and turbulent flow behavior. An important
example of this is the transition from the thin viscous
sublayer flow region along a wall to the fully turbulent,
representation of the flow field is crucial in the successful
prediction of wall-bounded turbulent flows, although predic-
tions of the flow away from the wall are generally not very
sensitive to the near-wall turbulence model [67].
2.1.4. Wall functions
Two main approaches have evolved for modeling of the
transition from laminar-to-turbulent flow: wall functions,
and modifications of k– 1 for near-wall, low-Reynolds
number situations.
In the wall function approach, an analytical expression is
398 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
used to model the velocity and temperature distribution
from the wall to the nearest point in the computational
grid. Thus, only one grid point is required to model the
transition from the wall boundary to the fully turbulent
flow field. The analytical expression used for this wall-func-
tion is the ‘universal’ law-of-the-wall suggested by Prandtl
[11],
1
U1 ˆ ln Ey1 …16†
k has the following form:
where
U 2t
U1 ; …17†
ut
y
y1 ; ut …18†
n
and
r
tw
ut ; …19†
r
In these equations, U is the free-stream velocity, E and k are
constants used in the correlation equation, and tw is the
shear stress at the wall. Corresponding relationships avail-
able for temperature and the wall heat flux. The adaptation
of this technique by Launder and Spalding [57] has become
the standard wall-function approach. Modifications to the
standard approach have sought to improve its accuracy for
a wider range of problems, such as dividing the near-wall
region into layers [68–70] and ‘sensitizing’ the law-of-the-
wall to the pressure gradient [71].
The wall function approach has been found to be a robust,
computationally efficient and reasonably accurate method
for establishing wall boundary conditions in turbulent fluid
flows. It is a poor approach, however, in flow regions where
the Reynolds number is low, where fluid properties are
changing rapidly, where strong body forces or pressure
gradients are present and where boundary walls have blow-
ing or suction [50].
2.1.5. Low-Reynolds-number approaches
With low-Reynolds-number approaches, the turbulence
model is modified to include terms that account for the
transition from fully turbulent to laminar flow behavior
[61]. In the case of the k– 1 model, new terms have been
included in the partial differential equation for k, Eq. (12), or
in both the equation for k and the equation for 1 , Eq. (15).
These terms are in the form of ‘damping functions’ that are a
function of the distance from the wall, the molecular vis-
cosity and local values for k and/or 1 . With the low-
Reynolds-number approaches, an appropriate number of
grid points (typically about 20–30) must be included in
the near-wall region of the flow to properly capture the
transition from fully turbulent flow to the laminar flow
along the wall, compared with the single point needed for
the wall-function approach [72].
2.2. Gaseous turbulent combustion
The proper simulation of non-premixed turbulent
combustion processes requires an effective scheme for
simultaneously modeling both the mixing and the reactions
of relevant chemical species. As a starting point, in keeping
with the approach used for the mass, momentum, and energy
equations, a partial differential conservation equation can be
written for each of the chemical species of interest, which
 
2 2 2 me 2mi
…rmi † 1 …rui mi † ˆ 1 Ri 1 Si …20†
2xi 2xi sm 2xi
where mi is the mass fraction of the ith chemical species, s m
is the ratio of effective diffusion coefficient for the ith
species and the turbulent momentum diffusivity, Ri is the
mass rate of creation or depletion by chemical reaction, and
Si represents other sources of species creation, such as
addition from the dispersed phase. An equation of this
form must be solved for N 2 1 species, where N is the
total number of chemical species present in the system. In
writing conservation equations for species in turbulent,
reacting systems, time-averaging is required, and Favre-
averaging is recommended [8]. These equations can be
discretized using the same methods discussed previously.
The chemical production or depletion term, Ri, can be deter-
mined (on a mass/volume basis) by the law of mass action as
follows:
Y n
Ri ˆ …n 00i 2 n 0i †Mi k Cl l …21†
l
n 00i n 0i
where and are the stoichiometric coefficients for the ith
species as a product and a reactant respectively, Mi is the
molecular weight of the ith species, k is the specific reaction-
rate constant, Cl is the molar concentration of the lth reactant
species, and n l is the stoichiometric coefficient of the lth
reactant species. The reaction-rate constant k, is, in general,
expressed by the modified Arrhenius equation (with T a )
 
2E
k ˆ AT a exp …22†
RT
where a , A, and E are reaction rate parameters, R is the ideal
gas constant and T is the temperature. Combining these two
relations results in:
  !
00 0 a 2E Y nl
Ri ˆ …n i 2 n i †Mi AT exp Cl …23†
RT l
Time-averaging of this equation can be accomplished by
substituting the sum of a mean and fluctuating value for
each of the variables and then decomposing the instan-
taneous variables into their main and fluctuating compo-
nents, which gives rise to a time-averaged form of Eq.
(23), along with several additional terms involving fluctuat-
ing values of T and species concentrations, Cl. The magni-
tudes of the fluctuating values and associated correlation
coefficients are not known, however. Modeling turbulent
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
chemical reaction terms in a comprehensive combustion
code therefore requires use of simplifying assumptions.
In employing simplifying assumptions to achieve feasible
solutions of chemical reaction equations, coupled with the
turbulent fluid mechanics, three modeling approaches have
been used which can be classified according to the two
hypothetical time-scales associated with chemical reactions
in turbulent flow: the reaction time-scale and turbulent
mixing time-scale. The reaction time-scale is the typical
time required for the species of interest to react completely
to equilibrium. The turbulent mixing time-scale is the typi-
cal time required for large-scale turbulent eddies to break up
and reduce to the scale where molecular interactions can
take place.
In the first modeling approach, which is a limiting case
scenario, the reacting species are assumed to be pre-mixed,
or the turbulent mixing time scale is assumed to be very fast
compared with the reaction time-scale. In this case turbulent
mixing can be ignored, and the finite-rate chemistry and
associated reaction rates can be based on mean flow proper-
ties. Bowman [73] and Bray [74] have reviewed literature
for this approach. This limiting case is not applicable for
non-premixed turbulent hydrocarbon diffusion flames,
however, which is the focus of this work, and will not be
discussed further.
In the other two modeling approaches, the turbulent
mixing time scale is either on the same order or much longer
than the reaction time scales for the major species of inter-
est. When the turbulent mixing and reaction time-scales are
on the same order, both must be considered in the modeling
approach. When the turbulent mixing time-scale can be
assumed to be much longer than the reaction time-scale
however, the reaction time-scale can be ignored and the
modeling focuses on turbulent mixing rates. Each of these
modeling approaches will be discussed in turn.
2.2.1. Modeling reaction and mixing time-scales
simultaneously
Attempts to simultaneously account for mixing and finite
chemical reaction rates (turbulent mixing and reactions with
similar time-scales) in comprehensive combustion codes
have been built mainly on variations of the method first
presented by Magnussen and Hjertager [75], which employs
the eddy-breakup model suggested by Spalding [76] to
account for the effects of turbulence on the chemical reac-
tion rates. The eddy-breakup model relates the rate of reac-
tion to the dissipation rate of turbulent eddies containing
products and reactants. The dissipation rate of turbulent
eddies is assumed to be proportional to the ratio of the
turbulent kinetic dissipation and turbulent kinetic energy,
1=k [76]. One proportionality constant is used for eddies
with reactants, and another for eddies with products. Models
of this type have been used for a wide range of applications
including laminar or turbulent reaction systems, and
combustion systems including premixed or diffusion flames.
In this model, three different reactions rates are calculated
399
and the smallest rate is assumed to be the governing rate.
The first reaction rate uses the modified Arrhenius reaction
rate presented above as Eq. (23). The second reaction rate
represents the rate of dissipation of turbulent reactant eddies
and is given by the expression
1
RRi ˆ 2n 0i Mi rBR min…ml † …24†
k
where BR is an empirical constant for the reactants, whose
mass fraction for each lth reactant species is ml. The mini-
mum value of ml to determine RRi : The third reaction rate is
the rate of dissipation of turbulent eddies with products and
is given by the expression
1
Ri ˆ n 0i Mi rBP mP …25†
k
where BP is an empirical constant for the products, whose
total mass fraction is mP. This approach can give good
results when compared with data, once the proportionality
constants BR and BP have been adjusted for the application
of interest. Examples of these results using the FLUENT
code have been given by Weber et al. [77]. These constants
are established for each reactive flow application however,
and have not been generalized.
2.2.2. Mixture fraction approach
In gas-phase diffusion flames, the fuel and oxidizer are
initially contained in separate streams which must be inti-
mately contacted on a molecular level before reaction can
occur. When the mixing time scale is much longer than the
reaction time scale, turbulent mixing is treated in detail, but
local instantaneous (infinite rate) chemistry can be assumed
and the reaction chemistry can be computed using an equi-
librium algorithm. A convenient method with this assump-
tion that has found extensive use in comprehensive
combustion modeling applications is based on defining a
conserved scalar variable called the mixture fraction.
For cases where there are two identifiable inlet streams or
states that have uniform properties, it is convenient to define
a conserved scalar f, the mixture fraction, which can be used
to define the degree of “mixedness” of primary and second-
ary mass constituents:
mp
f ˆ …26†
mp 1 ms
where mp and ms are the masses that originate with the
primary and secondary sources, respectively. This variable
is equal to the mass fraction of the primary stream con-
stituent. Typically, for a combustion application, the
primary stream is the fuel and the secondary stream is the
oxidizer. The advantage of the mixture fraction is that any
other conserved scalar, s, that is a function of f, such as the
fluid density, or the mass fraction of a given element, can be
calculated from the local value of f :
s ˆ fsp 1 …1 2 f †ss …27†
The mixture fraction approach greatly reduces the
400 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
number of conserved scalars required to describe a combus-
tion system, but the validity of this approach requires that
the turbulent diffusivity of all gas phase species be equal and
that their boundary conditions be the same, which is not
unreasonable. These conditions, taken together, constitute
what is sometimes called Crocco similarity [8].
The equation for the Favre and time-averaged transport of
the mixture fraction is given by:
! flows that use a joint PDF of velocity and any number of
2f~ 2…r u~j f~† 2 me 2f~
1 ˆ 1 Sf …28†
2t 2xj 2xj sf 2xj
which is similar in form to the other partial differential
transport equations presented previously. The solution of
this equation, together with the fluid mechanics model,
prescribes the mean fluid values for the flow and the mixing.
In a turbulent environment, the mixture fraction will fluc-
tuate chaotically about its mean value at every point in the
reaction chamber. To characterize the mixing process and
the related chemical reactions, more information must be
supplied regarding the statistics of the mixture fraction fluc-
tuations.
As a starting point for modeling the fluctuations of the
mixture fraction, a variance for the mixture fraction can be
defined. If the mean of the distribution of the mixture frac-
tion (first moment about the origin) is given by the equation
above, the variance, gf (second moment about the mean, or
the mean square fluctuation) of the mixture fraction can be
specified as
1 ZT
gf ˆ …f 2 f~†2 ˆ ‰ f …t† 2 f~Š2 dt …29†
T 0
where T is large compared to the time scale of the local
turbulence. As a means to model the variation of gf in a
flow field, Launder and Spalding [57] derived a transport
equation for gf with appropriate terms modeled in a manner
analogous to, and consistent with, the equations in the k–1
turbulence model. While the variance of the mixture frac-
tion has a physical basis, the transport of the variance is
principally a modeling device. The Favre-averaged differ-
ential equation for the transport of the mixture fraction
variance, gf, is:
! !2
2 2 me 2g~f me 2f~ r1
 g~f
…r u~j g~f † ˆ 1 Cg1 2Cg2
2xj 2xj sgf 2xj sgf 2xj k
…30†
Appropriate constants for the combustion submodel typi-
cally used are Cg1 ˆ 2:8, Cg2 ˆ 1:92, sf ˆ 0:9, and sgf ˆ
0:9 [57].
Besides f~ and gf, the functional form, or “shape” of the
probability density function (PDF) associated with f is
required to calculate time mean values. The PDF shape is
often determined from experimentally observed fluctuations
in coal flames. Smoot and Smith [8], for example, discuss a
uniform (top hat) distribution and clipped-Gaussian, which
accounts for intermittency. Kent and Bilger [78] used a
clipped Gaussian distribution, and noted significant sensi-
tivity of the predictions to the form of the PDF, particularly
with respect to nitric oxide concentrations. Other references
pertaining to PDF shape are found in Kuo [79] and
Lockwood and Naguib [80]. In regions where gf is small,
the shape of the PDF makes little difference.
As an alternative to specifying the shape of the PDF,
methods have recently been developed for reactive turbulent
scalars, such as a mixture fraction [81]. A transport equation
for the joint PDF is also derived from governing equations,
and the evolution of the PDF is calculated along with the
other conservation variables. The major advantage of this
approach is that reaction effects can be included directly,
and both pre-mixed and non-premixed flames can be
characterized. For computational efficiency when consider-
ing complex chemistry, the PDF solution is performed using
a Monte Carlo approach. Incorporation of the Monte Carlo
PDF calculations in a finite-volume flow solver has been
described by Correa and Pope [82], and a review the these
technologies has been given by Brewster et al. [4].
2.3. Radiative energy transport
For many combustion processes, radiation is the domi-
nant energy transport mechanism to surrounding surfaces,
particularly when entrained particles are present. Typically,
as the combustion length scale increases up to about 1 m, the
intensity of the radiation on a wall also increases [83].
Characterizing radiative energy transport is therefore a crucial
element in modeling combustion systems, but it is also one of
the most complex problems. For example, in a typical coal-
fired furnace environment, radiation includes contributions
from both particulates (coal/char, ash and soot) and gases
(mainly CO2 and H2O). The accuracy of the radiation calcu-
lation depends on a combination of the accuracy of the
calculation method and the accuracy to which the properties
of the radiating media and surrounding walls are known.
A large body of literature relevant to this subject exists
and only a brief overview will be provided here to summar-
ize the basic principles and methods for modeling radiative
heat transfer in combustion systems. The interested reader is
referred to in-depth review articles by Viskanta and Mengüç
[83] and Mengüç and Webb [84] for more information.
Three fundamental topics related to radiative heat transfer
will be discussed here:
1. Governing equations for radiative heat transfer.
2. Radiative properties of gases and entrained particles.
3. Solutions of the radiative heat transfer equation.
2.3.1. Governing equations for radiative heat transfer
Two complementary approaches can be used to study the
interaction of electromagnetic radiation with gases, solids,
and/or liquids. In the first approach, which deals primarily
with electromagnetic wave theory, the focus is on the
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
interaction of radiation with a participating medium (gas,
solid or liquid) at the atomic or molecular level. This funda-
mental approach provides predictions of the macroscopic
radiative properties of the medium. These properties are
employed in the second approach used in the study of electro-
magnetic radiation, or heat transfer by radiation. In radiative
heat transfer, the focus is on describing radiative interactions
with a participating medium. This process is characterized
by absorption, emission, and scattering of radiant energy.
The basis for the quantitative study of radiative transfer in
a participating gray medium is the radiative transfer
equation, which is given for a steady-state system by the
following expression [84]:
dI…s; v† s Z
ˆ 2…k 1 s†I…s; v† 1 kIb 1 I…s; v†F dv
ds 4p 4p
…31†
where I is the radiative intensity, …s; v† are unit vectors in the
directions of propagation, k , and s are the local absorption
and scattering coefficients, respectively, and F represents a
phase function used to characterize the nature of the scatter-
ing media. The phase function (F ) may be physically inter-
preted as the scattered radiative intensity in a given direction
divided by the scattered radiative intensity in a given direc-
tion if the scattering were isotropic. The term on the left side
of the equation represents the gradient of intensity in the
specified direction, v . The three terms on the right side of
the equation represent the changes in intensity due to
absorption and out-scattering, emission and in-scattering,
respectively. The derivation of this equation, and several
references describing various approaches for its derivation,
are presented by Viskanta and Mengüç [83]. The boundary
conditions for the radiative transfer equation are defined in
terms of wall absorption, emission and reflection coef-
ficients. Integration of Eq. (31) results in an expression for
the conservation of radiant energy, which provides the radi-
ant energy source term for the energy equation.
The accuracy of the solution of the radiative transfer
model is highly dependent on accurate knowledge of radi-
ative properties of combustion product gases and entrained
particles such as residual matter from fuel oil droplets, coal,
ash or soot. Usually, droplets evaporate quickly and do not
enter into the radiative heat transfer significantly. The radiative
intensity from the particles such as coal and soot however,
typically dominate because particles emit, absorb, and scatter
radiation continuously over the entire wavelength spectrum,
while combustion gases participate only in narrow bands
centered around discrete radiative wavelengths [84].
2.3.2. Radiative properties of gases
At the most fundamental level, radiation is absorbed and
emitted in gases only at the discrete frequencies at which
electrons become excited. Methods for calculating the
absorption and emission properties of combustion gases
have been developed using well-established mathematical
techniques that depend only on temperature and partial
401
pressures of the primary, participating gaseous species,
which, in the case of most combustion processes, are H2O,
CO and CO2. While NOx and SOx are also strong radiation
absorbers and emitters, the concentrations of these species
are typically small and can be neglected. Scattering effects
in combustion gases can also often be neglected.
The methods for predicting the radiative properties for
gases can be classified according to the level of detail and
sophistication required to determine the absorption at the
discrete electron excitation frequencies, and fall into the
following four categories:
1. Line-by-line methods, where quantum mechanics is used
to calculate the absorption at each individual wavelength
in the electromagnetic spectrum. This approach is very
computationally intensive.
2. Narrow-band methods, in which several absorption
‘lines’ are approximated by a narrow band. The lines
assumed to broaden (due to the effects of various physi-
cal mechanisms) into a shape that comprises several
frequencies.
3. Wide-band methods, in which narrow-bands are approxi-
mated by a wide-band shape.
4. Property correlations, in which the radiative properties
generated for each species of interest using methods 1, 2
or 3, are tabulated and fitted with polynomial expressions
that yield the total property as a function of weighting
factors for each of the species as functions of pressure
and temperature.
In typical comprehensive combustion models used for
engineering purposes, the first three approaches are not
warranted, and satisfactory results (within the context of
the assumptions of other models) can be obtained for typical
combustion chambers using the property correlations.
Several curve-fitted expressions are available in the litera-
ture for use in computer codes, some of which are given in
terms of polynomials, and others expressed in terms of the
‘weighted sum-of-gray gases’ (WSGGM) and variations of
this model.
2.3.3. Radiative properties of entrained particles
The radiative properties required for an entrained particle
phase are the absorption coefficients and the scattering
phase function, which depend on the particle concentration,
size distribution, and effective complex refractive indices.
However, optical properties of coal are not well character-
ized [85,86], and considerable uncertainties exist, particu-
larly regarding the size and concentration of soot and the
refractive index of ash. The absorption and scattering
efficiencies depend strongly on these properties.
Generally, as a starting point to arrive at a tractable
method for calculating radiative properties, the particles
are assumed to be spherical and homogeneous. Although
it is known that typical reacting particles in combustion
chambers are neither spherical nor homogeneous, the
402 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
radiative characteristics of a cloud of irregularly shaped
particles are not very sensitive to the geometric shape of
the particles, and the assumption of spherical particles
seems adequate for combustion systems such as pulverized
coal [83]. Given these assumptions, the absorption cross-
sections can be calculated using Mie theory [87,88] based
on a specified particle size distribution, wavelength of the
radiation, and the complex refractive index. Once the
absorption and scattering efficiencies for individual particles
sizes are known from Mie theory, the absorption and scat-
tering coefficients of the particulates can be evaluated as
X X
kp ˆ kj ˆ …p=4†Qdj n j dj2 …32†
j j
X X
sp ˆ sj ˆ …p=4†Qsj n j dj2 : …
j j
Unfortunately, Mie theory is strictly applicable only to
isolated particles interacting with plane waves. Because of
this limitation and due to the highly forward-scattering
properties of pulverized coal, scattering intensities are
often approximated by phase functions. The scattering
phase function is modeled with the Dirac-delta approxi-
mation outlined by Crosbie and Davidson [89].
The overall absorption coefficient for the volume can then
be obtained as
k ˆ kp 1 kg …
and the total radiative source for the gas enthalpy equation is
Z  temperatures. The radiative heat flux generated by the
qr ˆ kg I dv 2 4Eb …35†
4p
where Eb is the blackbody emission of the gas. For a gray
analysis, the blackbody emissive power, Eb, for the gas is
given by
Eb ˆ sTg4 …
where Tg is the local gas temperature [90]. Particle radiative
properties and particle radiative emission are calculated
using the source-in-cell technique [91] for Eulerian radi-
ation field calculations.
2.3.4. Radiative heat transfer equation solutions
The radiative heat transfer equation (RTE), Eq. (31), is an
integro-differential equation for which exact solutions are
not available for practical engineering applications. Multi-
dimensionality, non-homogeneous media, and the spectral
variation of radiative properties make the RTE solution
quite difficult, but reasonably accurate numerical solutions
of the RTE can be obtained by introducing certain approxi-
mations [84]. Because it is not possible to develop a single
solution method that is equally applicable to a wide variety
of different systems, several solution methods with varying
degrees of approximation have been developed according to
the nature of the physical system, characteristic of the
medium, the degree of accuracy required and the availability
of computer facilities [83]. The major approaches can be
summarized as follows: (1) statistical methods; (2) zonal
method; (3) flux methods; including the discrete-ordinates
approximation; (4) moment methods; (5) spherical harmonics
approximation; and (6) hybrid methods.
Description of the statistical methods, also known as the
Monte Carlo methods, for radiative heat transfer calcu-
lations have been given by Howell [92] and Haji-Sheikh
[93]. These are purely statistical approaches that can be
used for any complex geometry, and spectral effects can
be accounted for without much difficulty. In its simplest
form (there is no single method), a Monte Carlo approach
consists of simulating the histories of a finite, but very large
number of photons, which originate from specified volume/
surface elements, propagate in all directions, and are
33†
absorbed and scattered based on local values for absorption
and scattering coefficients. Examples of applications of this
method to combustion problems have been described by
Taniquchi and Funazu [94], Xu [95], and Gupta et al. [96].
The zonal method, usually known as Hottel’s zonal
method, is one of the most widely employed models for
calculating radiative transfer in combustion chambers.
This approach has been described by Hottel and Sarofim
[92] and Hottel and Cohen [97]. In this method, the surface
and volume of the combustion chamber are divided into a
numbers of zones, each of which has a uniform temperature
34† and uniform radiative properties. An energy balance is writ-
ten for each of the zones, which leads to a set of simul-
taneous equations for the unknown heat fluxes or
exchange between the zones is determined using a radi-
osity-irradiation approach based on appropriate radiation
configuration factors (direct exchanged areas) between the
zones, in which the radiosities of all the zones are deter-
mined simultaneously. When an absorbing–emitting
36† medium is involved, the calculation of direct exchange
areas becomes complicated by the attenuation of radiation
along a path connecting two zones [98,99]. Because the
approach is practical and powerful, it is attractive for
many engineering calculations. However, it has not proven
to be computationally efficient compared with other
methods when coupled with finite-volume reactive fluid
flow approaches used in comprehensive combustion models
[8,100].
Flux methods are based on separating the angular depen-
dence of the radiant intensities which arise from the spatial
dependence of the in-scattering source term (the integral
part of Eq. (31)). By employing the assumption that inten-
sities are uniform over defined intervals of the solid angle,
the integro-differential equation can be simplified into a
series of coupled, linear, differential equations expressed
in terms of average radiative intensities or fluxes. Different
flux models arise based on the number of solid angles used
to approximate the directional dependence of the radiant
intensity, such as two-flux approach (i.e. forward and
backward scattering) for a one-dimensional approximation,
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
four-flux for two dimensions, or six-flux models for three
dimensions. Within each of the different flux models,
various approximations and simplifications are employed
to relate the angular dependence of the fluxes and character-
ize scattering phase functions to arrive at a closed set of
solvable equations. Examples of these techniques are
given by Smoot and Smith [8] and Viskanta and Mengüç
[83]. These approaches have been particularly effective for
simultaneous use with reacting flow field solutions.
The discrete-ordinates approach is a particular case of a
flux method that was originally developed by Chandra-
sekhar [101] for astrophysical applications and has also been
used extensively in analyzing neutron transport, where
detailed descriptions have been presented [102,103]. In the
discrete-ordinates model, a quadrature scheme is used to
integrate the in-scattering term of Eq. (31). The quadrature
set consists of ordinates (radiant energy directions) and
weights which are chosen by applying appropriate
constraints, such as symmetry and moments matching, as
well as conserving radiant energy within a control angle and
the total control volume. One quadrature scheme commonly
used is the SN approach, in which the entire solid angle is
divided into N…N 1 2† angular subdomains, where N is
determined by the order of the quadrature scheme. Appli-
cations of the SN approach have been given by Fiveland
[100,104,105], where it was demonstrated to give both accu-
rate and computationally efficient results compared with
other approaches. Raithby and Chui [106,107] and, more
recently, Chai et al. [108] have presented quadrature
approaches based on a control volume scheme for the radi-
ant heat transfer quadrature that is the same as used for the
fluid mechanics and convective heat transfer calculations.
Control volumes can be based on either structured or
unstructured grid types. Because of the joint capabilities
of common control volumes and grid structures for coupling
the radiation and reactive fluid flow solutions, the discrete-
ordinates method is becoming the method of choice in
comprehensive combustion models, as well as in other
fluid mechanics and heat transfer related processes where
radiation is an important mode of energy transfer.
In other approximations of the radiative heat transfer
equation, radiative intensity is expressed a series of products
of angular and spatial functions. This procedure can be used
to eliminate the integral part of Eq. (31) and yield a series of
equations in terms of different orders of moments. A
moment is defined as the integral of intensity multiplied
by a power of a direction cosine over a predetermined
solid angle division. If the angular dependence is expressed
using a Taylor power series expansion, the method known as
the moment method results, and if spherical harmonics are
used to express the intensity, the spherical harmonics (PN)
approximation results. The first moment, the first order
spherical harmonics (P1), and the S2 discrete ordinates
approximation are essentially identical. Application of the
moment method has been presented by DeMarco and Lock-
wood [109] and Lockwood and Shah [110] for radiative
403
transfer in three-dimensional rectangular enclosures. The
spherical harmonics approximation in multidimensional
geometries has been presented by many researchers (see
for example Higenyi and Bayazitoglu [111] and Ratzel
and Howell [112]), with general equations for the solution
of P1 and P3 approximations in absorbing, emitting, and
anisotropically scattering in cylindrical and three-dimen-
sional rectangular enclosures developed by Mengüç and
Viskanta [113,114]. The P1 approximation is particularly
simple, since it can be cast as a single, second-order differ-
ential equation, but the simplicity sacrifices accuracy. The
error in predictions can be as much as 50% for media with
low optical thicknesses. It is a good choice however,
because of its simplicity, if the alternative is no radiation
model [84].
Finally, combinations of the methods for solving the
radiative transfer equation described above have been
used to formulate hybrid methods, which attempt to
compensate for the flaws of one approach with the strengths
of another approach. Several of these hybrid approaches
have been summarized by Viskanta and Mengüç [83]. As
an example of a hybrid approach, the ‘discrete transfer’
model proposed by Lockwood and Shah [110] combines
the virtues of the zonal, Monte Carlo and discrete ordinates
methods. Although designed for computing radiation in
absorbing, emitting and scattering media, no results have
been reported for scattering in media in multidimensional
enclosures. This method has been applied in furnace simu-
lations [115,116] and has been adapted for coupling with
complex fluid mechanics and heat transfer grid topologies
[117].
2.4. Multiphase flow models for reacting flows
Several commonly used combustion processes involve
multiple phases of matter reacting and interacting simul-
taneously. The source of fuel in such processes is often a
solid or liquid that interacts with a turbulent gas flow-filed
comprising the oxidizer and other reacting and non-reacting
chemical species, and the products of reaction. Examples of
such processes include fuel oil in an industrial furnace, gaso-
line in an internal combustion engine, coal-fired fluidized
beds, fixed-beds or slowly moving beds (i.e. stokers),
pulverized coal-fired furnaces or gasifiers.
To reliably characterize the processes of interest, a
comprehensive combustion model must be able to account
for the mass, momentum, and energy transport for each of
the phases of interest, as well as the exchange of these
quantities between phases. The constitutive relationships
that describe the exchange processes can be one of the
most challenging parts of the model development, since
the details of the physics and chemistry governing the
inter-phase phenomena may not be completely understood
and may be difficult to determine experimentally. The var-
iety of multiphase flows, and the difficulty of determining
the constitutive relationships, dictate that the comprehensive
404 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
modeling approach be tailored to the problem of interest.
For example, the model of a fixed or fluidized-bed combus-
tion process, where the solid phase has large volumetric
fraction, will require a different computational methodology
than a process such as pulverized coal combustion where the
particles are entrained in the gas and have an almost insig-
nificant volumetric fraction. The focus of the review is on
comprehensive combustion models for multiphase
processes where the solid particles or liquid droplets
entrained in a gas flow are dilute (negligible volume frac-
tion), and dispersed (particle-particle interactions can be
neglected).
2.4.1. Modeling dilute–dispersed multiphase flow
Extensive research has been done to characterize a variety
of dilute, dispersed flow fields such as particle-laden gas and
liquid jets [118,119], evaporating, non-evaporating, and
combusting sprays [120–122], non-condensing and conden-
sing bubbles in jets [123–125], free shear flows [126], and
particle dispersion in a uniform, grid-generated turbulent
flow [127]. Reviews by Crowe et al. [128], Stock [129],
Faeth [130,131], Lumley [132], Crowe [133], Kuo [79],
Sirignano [134], and Shirolkar et al. [135] provide good
summaries of current research results and directions.
In the analysis of dilute, dispersed flows, methods can be
divided into two general categories based on the approach
used to treat interphase transport rates (the constitutive
relationships discussed earlier). The first category has
been referred to by Faeth [131] as locally homogeneous
flow (LHF), where interphase exchange rates for mass,
momentum and energy are assumed to be infinitely fast.
This implies that the phases are constantly in dynamic and
thermodynamic equilibrium at each point in the fluid. In the
special case where the density of the particle is similar to
that of the fluid, particle inertial effects can be neglected and
the particles follow the fluid motion like a point in the fluid.
Because of these equilibrium constraints, LHF analysis only
accurately represents dispersed flows whose dispersed-
phase elements are very small. When the values of par-
ameters required for a more complete analysis are unknown,
however, or have a large degree of uncertainty, LHF can be
a viable alternative. Significant advantages of LHF are the
relatively little amount of information required to specify
initial conditions, a simplified computation formulation
because the model is equivalent to a single-phase flow
analysis, and the relative ease of handling such complex
flow phenomena as the creation an disappearance of a vari-
ety of material phases.
The other category of dilute–dispersed phase analytical
methods is separated flow (SF) methods, where finite inter-
phase transport rates are considered. In attempting to best
characterize the constitutive relationships describing the
transport rates, three main SF formulations have evolved:
[79,134] (1) Eulerian–Eulerian, (2) Eulerian–Lagrangian,
and (3) probabilistic.
2.4.2. Eulerian–Eulerian separated flow models
In this approach, both the gas-phase and the entrained
particle-phase are considered to be continuous in space
and time, and a similar set of discretization equations is
solved for each phase. If the volume of the entrained
phase cannot be neglected, an additional relationship
describing the local volumetric fraction of each phase is
required to close the set of conservation equations. As
applied to the case of dilute–dispersed multiphase systems,
an important assumption in using this approach is that the
presence of the particles is well represented by averaged
property values in a control volume, and that the local volu-
metric fraction of the particle is negligible. This approach
for dilute particle loadings has been described by Sirignano
[134] and Elghobashi et al. [136]. In particular, a two-
equation turbulence model for a two-phase system was
developed and applied to the prediction of a particle-laden
gas jet. This method suffers, however, from a severe
problem of numerical diffusion for the dilute phase.
2.4.3. Lagrangian formulation
In this method, the gas-phase is modeled as a continuum
using the discretization approaches discussed earlier. The
entrained particle phase is modeled using the following set
of ordinary differential equations for mass, momentum and
energy that characterize the change in particle properties
along particle trajectory as it moves through the gas con-
tinuum:
dmp
ˆ 2Rp …37†
dt
X
dup
mp ˆ Fp …38†
dt
X
d…mh†p
ˆ Qp : …39†
dt
The variable mp is the mass of the particle and Rp is rate of
change of mass due to phenomena such as droplet vaporiz-
ation, particle devolatilization or char oxidation; up is the
velocity of the particle and Fp is the sum of the various
forces acting on the particle such as drag and gravity;
(mh)p is the enthalpy of the particle and Qp is the sum of
the various sources of energy, such as conduction or convec-
tion from the gaseous flow, radiative energy transport, or
heat of reaction. An example of such an approach that is
widely used is the PSI-Cell (Particle-Source in Cell) method
[137]. At each point in the trajectory, the local gas properties
are used to determine the boundary conditions for the par-
ticle and constitutive relationships for drag and heat transfer
coefficients are used to calculate momentum and heat trans-
fer exchange rates. Additional relationships are used to
calculate particle mass loss rates such as by vaporization,
devolatilization or char oxidation, which are used to deter-
mine the mass exchange rates. The amount of mass, energy
and momentum exchange is balanced by the use of source
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
terms in the ordinary differential equations for the particles,
and the discretization equations for the gas continuum.
One complication in the use of the Eulerian–Lagrangian
formulation is the characterization of dispersion of the par-
ticles resulting from the turbulent motion of the gas. This is
often done by adding a fluctuating component or turbulent
diffusive velocity to the mean velocity. The turbulent diffu-
sive velocity has been determined by a variety of methods,
including random-walks [138], proportional relations
between the particle diffusion velocity and the gas fluctuat-
ing velocity [139], and with a diffusion velocity based on
particle number density gradients similar to the Fickian
diffusion phenomenon [8]. One of the most rigorous tech-
niques in modeling turbulent dispersion of particles is
the stochastic, separated flow (SSF) model, which is based
on a Monte Carlo simulation of the particle flow
field [140,141]. This is a computationally intensive method
that characterizes the overall particle phase behavior using
thousands of particle trajectories.
2.4.4. Probabilistic formulation
The probabilistic formulation for describing dilute–
dispersed, multiphase flows makes use of a probability
density function (PDF) to characterize the distribution of
particles in the continuous phase. A primary driver for this
approach is to characterize the effects of the gas flow-field
turbulence on the particle dispersion. Rather than the contin-
uous distribution of the Eulerian approach, or the collection
of discrete trajectories in the Lagrangian approach, in the
probabilistic approach, the particle transport is characterized
as a ‘cloud’ with particle properties distributed through the
cloud on the basis of the PDF. The general theory of how the
particle properties, such as locations, velocities, sizes and
energy and the interphase constitutive relationships are
calculated as a function of the PDF is described by Sirigna-
nao [134]. Adaptation of this approach to a gas flow-field
simulation based on the k–1 turbulence model, called the
stochastic transport of particles (STP) model was developed
by Baxter and Smith [142]. With significantly less compu-
tational effort, they were able to demonstrate results for the
turbulent dispersion of particles with STP that were as good
or better than SSF simulations.
2.5. Particle reaction submodels
An additional constitutive relationship required for
modeling combusting particles such as coal, char, or liquid
fuels is the rate of change in mass of the droplet or particle
due to processes such as vaporization, devolatilization, and
char oxidation. One simple choice is to specify a constant
rate. Most often, this rate is not known, nor is the assumption
of a constant rate valid, in which case the rate must be
calculated as a function of the particle size, composition
and temperature and the local gas environment.
In the case of droplets, and for the portion of a particle
that may be liquid, the vaporization rate can often be
405
assumed to be directly proportional to the droplet heating
rate, once the droplet reaches the vaporization temperature.
The proportionality constant is simply the heat of vaporiz-
ation. Additional details describing the droplet heat-up may
be required however, when it cannot be assumed that the
droplet temperature and composition are homogeneous. The
emphasis in this review is on coal particles that undergo
both devolatilization and oxidation [143].
2.5.1. Particle devolatilization
The focus here will be an coal devolatilization, although
the methodology for coal can be applied to the pyrolysis of
other organic substances, such as wood or various waste
materials. Many coal devolatilization models have been
developed and several reviews of these models have been
published [144–147]. More simple approaches that have
been used in comprehensive combustion models use corre-
lations of volatile yield with particle temperature [148], or
define devolatilization rates with single- or two-step Arrhe-
nius reaction schemes [149–151], such as
!
Ev
rv ˆ fv mp Av exp 2 …40†
RTp
where rv is the volatile production rate, fv the fraction of
volatiles in the mass of the coal particle, mp the particle
mass, and Av and Ev are the rate constants, R is the universal
gas constant, and Tp is the temperature of the particle. The
two-equation method [151] for coal devolatilization is
commonly used in comprehensive combustion codes:
k1v
coal ! …1 2 Y1 †char 1 Y1volatile …41†
k2v
coal ! …1 2 Y2 †char 1 Y2volatile …42†
where Y1 and Y2 are stoichiometric coefficients representing
the partitioning of coal into char and volatiles, and k1 and k2
have the form of Eq. (40)
Typically, the activation energy Ev2 is much greater than
greater than Ev1 and Y1 is near the proximate (daf) volatile
fraction, while Y2 is higher, closer to unity. With this method
the volatiles percentage released from the coal is tempera-
ture-dependent, which matches experimental observations
[150].
These correlative approaches require empirically fitted
constants obtained from correlation of devolatilization rate
experiments that match measured tar and volatile product
yields for a specific type of coal. The empirical nature of
these relationships makes it difficult to generalize the appli-
cation beyond the range for which the constants were
measured.
More generalized approaches, which become correspond-
ingly more complex, consider the evolution of different
volatile species based on network models of coal de-
volatilization. While this mechanistic approach for modeling
devolatilization is more complicated than the standard
empirical rate models, greater flexibility, reliability, and
406 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
more general applicability can be obtained. These types of
models include the functional group-depolymerization,
vaporization and cross-linking (FD-DVC) model [152,153]
the FLASHCHAIN model [154–156] and the Chemical
Percolation Devolatilization (CPD) model [157–159].
Smith et al. [147] provides a detailed comparison of these
coal-structure-based submodels, and a brief summary of that
comparison follows.
All three models include network modeling, coal struc-
ture characterization, depolymerization reactions, crosslink-
ing reactions, and non-condensable gas, tar, and char
formation; however, their approaches and details in apply-
ing and modeling these parameters differ. One dissimilarity
among the models is the network model employed to inter-
pret the interrelationships in the macromolecular lattice
characteristics of coal, tar, and char. The FG-DVC model
has recently used a two-parameter Bethe lattice. FLASH-
CHAIN uses a straight chain model, with no three-dimen-
sional crosslinking to approximate the qualitative impact of
the macromolecular network. The CPD model uses perco-
lation theory and a three-dimensional Bethe lattice to
approximate a coal network where the fractions of intact
bridges and coordination numbers are determined from
13
C NMR data.
A small amount of initial metaplast corresponds to an
extractable mobile phase in the networks. The three models
define a similar simplified coal structure with aromatic
nuclei, labile and non-labile or charred bridges, and periph-
eral groups. The molecular weights of the monomers, or
aromatic nuclei, bridges and initial crosslinks per clusters
are generally determined from NMR analyses, ultimate
analyses, swelling data, and experimental tar yields. Simpli-
fied bridges are modeled as ethylene bridges in the FG-DVC
model or are modeled phenomenologically by FLASH-
CHAIN and CPD as a bridge splitting into two peripheral
groups. Except for the FG-DVC model, peripheral groups
are also modeled by average properties, and thus the non-
condensable species evolving from these groups are not
quantified. The FG model attempts to describe the type
and kinetics of evolution of peripheral functioning groups
in coal through the use of TG-FTIR data; thus the evolution
of specific gases can be modeled.
Depolymerizing bridge scission reactions are modeled
differently. The DVC model simply assumes the scission
of ethylene bridges, which is correlated with donatable
hydrogen in the ethylene bonds. Both FLASHCHAIN and
CPD employ a competitive process to model depolymeriz-
ation. The selectivity of bridge scission to spontaneous
condensation forming a char link is modeled by a selectivity
coefficient in FLASHCHAIN while a highly reactive bridge
intermediate is either stabilized to form a peripheral group
or is relinked into a char bridge by CPD. Available hydrogen
for stabilization of the reactive bridge is implicit in the
kinetic process. Crosslinking is qualitatively modeled by
the FG-DVC model by the formation of CO2 and CH4, but
is more qualitatively modeled in FLASHCHAIN by
recombination reactions or as a simple crosslinking mechan-
ism in the CPD model. Tar is similarly modeled as an equi-
librium flash distillation process, with the metaplast
fragments used as a feed stream. Further condensation is
modeled by FG-DVC by methane and hydrogen evolution.
In FLASHCHAIN, char consists of long chains of coal
material with charred bridges; metaplast either evaporates
or crosslinks. Large macromolecules of char are modeled by
CPD, where light metaplast fragments are depleted due to
evaporation and the heavier fragments are crosslinked into
the char network.
Because the CPD network model has been incorporated
into a comprehensive combustion code, and applied for
comparison with combustion data, further details of the
CPD modeling approach are summarized herein.
According to the CPD model for coal pyrolysis [157], the
labile bonds (i.e. linking movable or breakable bridging
bonds, as illustrated in Fig. 2 [160] between the aromatic
clusters in a coal structure lattice are cleaved, resulting in
two general classes of fragments. One set of fragments has
low molecular weight (and correspondingly high vapor
pressure) that escape from the coal particle as light gases.
The other set of fragments are tar gas precursors that have a
relatively high molecular weight (and correspondingly low
vapor pressure), and tend to remain for longer periods of
time in the coal during typical devolatilization conditions.
During this time, reattachment with the coal lattice can
occur, which is referred to as crosslinking. The high mol-
ecular weight compounds plus the residual lattice are
referred to as metaplast. The softening behavior of a coal
particle is determined by the quantity and nature of the
metaplast generated during devolatilization. The portion of
the lattice structure that remains after devolatilization
comprises char and mineral matter.
The CPD model characterizes the chemical and physical
processes by considering the coal structure as a simplified
lattice or network of chemical bridges that link that aromatic
clusters. The description of the cleaving of the bridges and
the generation of light gases, char and tar precursors is then
considered to be analogous to the following chemical reac-
tion scheme [147]:
…43†
The variable b represents the original population of labile
bridges in the coal lattice. Upon heating, these bridges
become the set of reactive bridges, b 0 . For the reactive
bridges, two competing paths are available. In one path,
the bridges react to form side chains, d . The side chains
may detach from the aromatic clusters to form gases, g1.
As bridges between neighboring aromatic clusters are
cleaved, a certain fraction of the coal becomes detached
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 407

Fig. 2. Representative chemical structures identified in 13C analyses and used in the description of coal and chars in the CPD model [160].

from the coal lattice. These detached aromatic clusters are structure parameters, it is necessary to relate these quantities
the heavier molecular weight tar precursors that form the to changes in coal mass and the related release of volatile
metaplast. The metaplast vaporizes as coal tar. The meta- products. The fractional change in the coal mass as a func-
plast can also reattach to the coal lattice matrix (crosslink- tion of time is divided into three parts: light gas fgas, tar
ing). In the second path, the bridges react and become a char precursor fragments, ffrag, and char, fchar and algebraic
bridge, c, with the release of an associated light gas product, expressions are obtained for each using percolation lattice
g2. The following set of reaction rate expressions describe statistics.
this reaction scheme assuming that the reactive bridges are In accounting for mass in the metaplast (tar precursor
destroyed at the same rate that they are created [147,157] fragments), the part that vaporizes is treated in a manner
(i.e., …2b 0 †=…2t† ˆ 0): similar to flash vaporization, where it is assumed that the
db finite fragments undergo vapor/liquid phase equilibration on
ˆ 2kb b …44† a time-scale that is rapid with respect to the bridge reactions.
dt
As an estimate of the vapor/liquid that is present at any time,
dc b a vapor pressure correlation based on a simple form of
ˆ 2kb …45† Raoult’s law is used. For the part of the metaplast that
dt …kc 1 1†
reattaches to the coal lattice, a crosslinking rate expression
 
dd b is used [147]:
ˆ 2kc kb 2 kg d …46†  
dt …kc 1 1† dmcross E
ˆ kcross mfrag ˆ mfrag Across exp 2 cross …50†
dt RT
dg1
ˆ kg d …47†
dt where mcross is the amount of mass reattaching to the matrix,
mfrag, is the amount of mass in the tar precursor fragments
dg2 dc (metaplast), and Across and Ecross are rate parameters.
ˆ2 …48†
dt dt For this set of equations and corresponding rate constants
The variables kb, kc, kg, are rate constants with Arrhenius introduced for the CPD model [158,159], five parameters
form are coal-specific [147]: (1) lattice coordination number,
  s 1 1; (2) initial number of bridges in the coal lattice, p0;
E
k ˆ A exp 2 …49† (3) mass of the coal in the clusters, ncluster; (4) mass of coal in
RT
the bridges, nbridge; and (5) initial number of char bridges, c0.
Given the above set of reaction equations for the coal The first four of these are coal structure quantities that can
408 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
be obtained from solid-state Nuclear Magnetic Resonance
(NMR) experimental data [147]. The last quantity is esti-
mated from the initial char content of the coal. Table 72 of
Smith et al. [147] tabulates values for these parameters for
twenty coals of various rank, while other parameters in the
CPD submodel that do not vary with the coal are shown in
their [147] Table 71. Much more detail on this network-
based devolatilization is given by Smith et al. [147].
Network models for devolatilization such as CPD add
much to the complexity of the calculation. The trade-off
for the added complexity is a more mechanistic, generalized
approach that can be more applicable to a variety of coals.
Recent research in refining network-based devolatilization
submodels has included work on selective fuel-nitrogen
species release during primary and secondary coal pyrolysis
[161].
2.5.2. Char oxidation
Char oxidation in coal combustion is a complex process
that involves balancing the rate of mass diffusion of the
oxidizing chemical species to the surface of a coal particle
with the surface reaction of these species with the char. Both
the diffusion of oxygen to the surface and the rate of surface
reaction are considered simultaneously in a quasi-steady
reaction scheme. A commonly used approach is outlined
briefly here, with further details available in Smoot and
Smith [8], Mitchell [162], and Hurt and Mitchell [163].
The rate of surface oxidation is given by the kinetic
relationship presented in Mitchell [162]:
 
E which are typically determined in an iterative solution
rox ˆ Aox exp 2 ox Pnop …51†
RT
where Aox , Eox , and n are rate parameters and Pop is the
partial pressure of oxygen at the surface of the particle,
which is not known a priori. A value of n ˆ 0:5 best corre-
lated their data [163]. The net rate of diffusion of the oxi-
dizer, rdo , accounts for the rate of diffusion of oxidizer to the
surface and the rate of bulk mass transport of oxidizer away
from the surface. A simple relationship for this expression
[8,147] is given by the expression:
! oxidation, as shown in Table 1. However, use of Eq. (51)
Mo Cop
rdo ˆ km Mo Ap …Cog 2 Cop † 2 rdo …52†
Mcg Ccg
The first term on the right side represents the transport of
the oxidizer to the surface of the particle, where km is the
mass transfer coefficient, Mo is the molecular weight of the
oxidizer, Ap is the surface area of the particle, and Cog, Cop
are the molar concentrations of the oxidizer in the bulk flow
and at the surface of the particle, respectively. The second
term on the right side represents the bulk transport of the
oxidizer away from the surface of the particle, where rd is
the total mass transfer rate away from the surface of the
particle, and Mcg, Ccg are the molecular weight and molar
concentration, respectively, of the gases leaving the particle
and entering the bulk gas flow. If it is assumed that the char
oxidation rate is equal to the oxidizer diffusion rate (i.e.
quasi-steady state), then:
Mc
rox ˆ rdo fl …53†
Mo
f l is the stoichiometric ratio of moles of char per mole of
oxidizer. Then Eq. (52) can be rearranged into the following
form:
Ap Mc fl km …Cog 2 Cop †
rox ˆ !! …54†
dMp fl Mc Cop
11 2
dt rox Mcg Ccg
The value of f l depends on whether the gaseous product
of carbon oxidation at the surface is CO or CO2 [162]. Hurt
and Mitchell [163] provide the following relationship from
which to evaluate f l from a correlation of pulverized coal
char data for 19 chars:
 
moles-CO E
ˆ Aco exp 2 co …55†
moles-CO2 RT
where Aco and Eco are the Arrhenius constants and differ in
values among the various coal char ranks [163]. In general,
CO is the main product at higher char surface temperatures,
while some CO2 is formed at lower temperatures [147].
Assuming quasi-steady conditions, the rate of oxidation
due to the heterogeneous reaction (Eq. (51)) at the surface is
equated with the net rate at which oxygen can reach the
surface of the particle by diffusion (Eq. (52)), thereby
providing values for the char oxidation rate and Cop,
procedure, in conjunction with an energy balance for the
char particle to provide Tp. Hurt and Mitchell [163] provide
a correlation for the pre-exponential factor, Aox, and acti-
vation energy, Eox, with varying carbon content for the
family of 19 coal chars. This correlation result provides a
basis for estimating Aox and Eox for coal chars where no data
are available.
A rate expression like Eq. (51) has been most commonly
used in comprehensive combustion codes to describe char
with parameters for coal char at specific conditions must be
done with caution and not extrapolated to other chars,
temperatures, or pressures. Recent work on refining this
char oxidation model has considered changing rates at
near-complete char burnout [164,165].
A recent approach developed by Reade et al. [166] and
Reade and Hecker [167] to characterize char oxidation rates
is based on measured intrinsic (low-temperature) char
kinetic rates and a pore diffusion model. The O2 concen-
tration profile throughout a char particle is first determined
by solving the diffusion–reaction equation, then the total
char oxidation rate is calculated by integrating the over
local reaction rates.
There is increasing concern that an equation such as Eq.
(51) may not be of proper form for char oxidation. There is
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 409

Table 1
Summary of PCGC-3 and FLUENT combustion modeling features

Combustion modeling feature PCGC-3 implementation [3,8,199] FLUENT 4.4 implementation [235]

Gaseous turbulent flow
Gaseous turbulent combustion
Radiative energy transport
Multiphase flow models for
reacting flows
Particle reactions
NO pollution formation
a
Available through user subroutines.
Finite volume, rectangular element mesh with
staggered-gridding. SIMPLER solution
algorithm. k–epsilon turbulence model, non-
linear k–epsilon turbulence model.
Mixture-fraction with PDF, 2 mixture fraction
variables.
Discrete-ordinates
Lagrangian particle trajectories
Devolatilization with single, two-step and CPD
options. Char oxidation
Thermal, Fuel, Reburn mechanisms.
Finite-volume, body-fitted element meshing
with colocated gridding. Multigrid solution
algorithm. k–epsilon, RNG k–epsilon and RSM
turbulence models.
Mixture-fraction with PDF. 2 mixture fraction
variables. Multiple species conservation
equation, with Magnussen–Hjertager, eddy
breakup for turbulent mixing.
DTRM for gaseous flow. P1 for flows with
entrained particles.
Lagrangian (particle trajectories)
Devoloatilization with single, Two-step and
CPD options. Char oxidation a
Thermal, Fuel, Prompt, Reburn mechanisms.

evidence [168] that a form of the Langmuir equation, which
accounts for oxidizer absorption and desorption, is more
appropriate, particularly at elevated pressures, and research
is on-going in this regard.
2.6. NOx pollutant formation models
Oxides of nitrogen (NOx) are atmospheric pollutants (i.e.
NO, NO2, N2O) that contribute to the formation of acid rain
and photochemical smog, and to the depletion of ozone
[169]. Stringent standards and guidelines have been estab-
lished to limit the amount of NOx that can be generated in
combustion processes, and the prediction of NOx has been a
major driving force in comprehensive combustion modeling
[169]. The development of an effective model to predict
formation of this pollutant in combustion processes requires
an adequate characterization of homogeneous and hetero-
geneous reactions among the nitrogen, fuel, and oxidizer
species, with additional descriptions, when necessary, of
the nitrogen conversion from fuel and soot to volatile
gaseous nitrogen species. The kinetic mechanisms must be
limited to sufficiently few homogeneous reactions to allow
for effective coupling with the turbulent mixing process.
The approach used for calculating each reaction rate is
therefore dependent on both the relative time scales of reac-
tion and turbulent fluctuations in the gas temperature and
species concentrations.
Typically, the NOx emitted to the atmosphere from
combusting fuels consists mostly of nitric oxide (NO),
with much lower contributions from nitrogen dioxide
(NO2) and nitrous oxide (N2O), although production of
N2O becomes more important in lower temperature, coal-
fired fluidized beds and in lean, pre-mixed gaseous combus-
tion [4]. Typically, NOx models focus only on predicting the
concentration of NO in the reactive flow field of interest
[8,169]. NO pollutant modeling has been reviewed by
Boardman and Smoot [169], and more recently by Hill
and Smoot [170]. These reviews provide an overview of
NOx mechanisms and modeling, while Hill and Smoot
[170] compare published NOx submodels from several
investigators. Possibly, the first NOx submodels to be devel-
oped and incorporated into a comprehensive code, and
representative of the typical approach currently used, is
that of Smith et al. [171,172], Hill et al. [173], Boardman
and Smoot [174], and Smoot et al. [175]. In this modeling
approach, the amount of NO produced in the combustion
process is characterized using the following steady state
transport equation for the mass flow of NO:
 
2rui YNO 2 2Y
ˆ rD NO 1 SNO …56†
2xi 2xi 2xi
where YNO is the mole fraction of NO. This equation, which
is similar to the other conservation relationships discussed
previously, is general in accounting for the convection,
diffusion, production and consumption of NO in the process
being modeled. Because the concentration of NO is typi-
cally very small compared with the concentrations of other
species of interest in the combustion process, the NO trans-
port equation has commonly been solved for a given
combustion flow field solution. The NO model is therefore
typically employed in a “post-processing” fashion, where a
converged combustion flow field solution is first obtained
before performing the NO prediction. It also follows that the
quality of the NO prediction is dependent on the quality of
the flow field prediction.
The source term, SNO in Eq. (56), which represents the
production and consumption of NO, is predicted from
contributions from the following four predominant
410 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

mechanisms [169]: (1) thermal, which is the fixation of k3 ˆ 3:80 × 107 ; …m3 mol21 s21 † …65†
molecular nitrogen by oxygen atoms at high temperatures;
 
(2) fuel, which is the oxidation of nitrogen contained in the 196; 600
fuel during the combustion process, and includes both k23 ˆ 2:00 × 108 exp 2 ; …m3 mol21 s21 † …66†
RT
homogeneous and heterogeneous processes; (3) prompt,
which is the attack of a hydrocarbon free radical on mol- Using the quasi-steady assumption (rates of free nitrogen
ecular nitrogen producing NO precursors; and (4) reburning, radical formation and consumption are set equal), a general
which is the reduction of NO by reaction with hydrocarbons. expression for the rate of formation of NO was derived by
The major effort in the development of the NO model has Westenberg [185]:
8 9
been proper characterization of these mechanisms, which >
> k21 k22 ‰NOŠ2 >
>
has been the subject of substantial reviews [169,176–178] > k1 ‰N2 Š 2
< >
=
d‰NOŠ k2 ‰O2 Š
and a brief review of these NOx formation and distribution ˆ 2‰OŠ …67†
dt >
> k21 ‰NOŠ >
>
process follows. >
: 1 1 k ‰O Š 1 k ‰OHŠ > ;
2 2 3

2.6.1. Thermal NO If the reverse reactions and the third Zel’dovich mechan-
The formation of thermal NO is determined by the ism involving OH are neglected, the following simplified
following set of three highly temperature-dependent chemi- expression results:
cal reactions know as the extended Zel’dovich mechanism d‰NOŠ
[179,180], ˆ 2k1 ‰OŠ‰N2 Š …68†
dt
k1 [O] concentration is typically estimated form equilibrium
O 1 N2 $ N 1 NO …57†
with O2. However, use of this simple expression is not
advised for the general treatment of practical cases.
k2
N 1 O2 $ N 1 NO …58†
2.6.2. Prompt NO
k3 Prompt NO is a mechanism resulting from the reaction of
OH 1 N $ H 1 NO …59† hydrocarbons with molecular nitrogen. This mechanism was
first identified by Fenimore [186] and can become signifi-
Using these three relationships, the net rate of change in
cant in fuel-rich conditions where temperatures are rela-
the concentration of NO is given by:
tively low and residence times are short, such as surface
d‰NOŠ burners, staged-combustion systems and gas turbines
ˆ k1 ‰OŠ‰N2 Š 1 k2 ‰NŠ‰O2 Š 1 k3 ‰NŠ‰OHŠ
dt [187]. In most other combustors, particularly coal-fired
systems, the contribution from prompt NO is not large.
2 k21 ‰NOŠ‰NŠ 2 k22 ‰NOŠ‰OŠ 2 k23 ‰NOŠ‰HŠ
From a large list of possible reactions involving hydrocar-
…60† bon fragments, two are believed to be particularly signifi-
cant [178]:
The first three terms on the right side of this equation
represent the forward reactions where NO is produced, CH 1 N2 ! HCN 1 N …69†
while the last three terms represent the corresponding
reverse reactions where NO is consumed. The rate constants C 1 N2 ! CN 1 N …70†
have been reported in many investigations [178,181–183],
The cyanide species is further oxidized to NO. DeSoete
and these studies have been critically evaluated by Hanson
[188] has derived a global kinetic parameter for the prompt
and Salimian [184]. As an example, the following set was
NO formation rate based on measured O2, N2 and fuel
given by Miller et al. [183] and Miller and Bowman [178]:
concentrations, with further modifications by Backmier et
 
315; 900 al. [189].
k1 ˆ 1:36 × 108 exp 2 ; …m3 mol21 s21 † …61†
RT
2.6.3. Fuel NO
21 21 The nitrogen present in fossil fuels such as coal and fuel
k21 ˆ 3:27 × 10 T 6 0:3
; …m mol
3
s † …62†
oil is typically the most significant source of NO formed
  during combustion. Referred to as fuel NO, it typically
26; 300
k2 ˆ 6:40 × 106 T exp 2 ; …m3 mol21 s21 † …63† accounts for 75–95% of the total NO in coal combustors
RT and more than 50% of the total NO in fuel oil combustors
  [169]. Experiments by Pershing and Wendt [190] demon-
162; 100 strated that thermal NO contributions do not become sig-
k22 ˆ 1:50 × 103 T exp 2 ; …m3 mol21 s21 †
RT nificant until temperatures in coal flames are greater than
…64† 1650 K. Fuel NO often dominates because of the moderately
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 411

low temperatures and locally fuel-rich nature of most fundamentals and practical applications of reburning tech-
flames, and the weaker nitrogen bonds common in fuel- nologies. In this technology, a hydrocarbon fuel such as
bound nitrogen compared with molecular nitrogen [169]. natural gas is introduced into the combustor downstream
The fuel N primarily evolves as HCN from the products of the combustion zone in order to react with and reduce
and, to a lesser extent, as NH3 from the amines present in the NO.
coal [169]. The following steady-state transport equations, This reburning NO pathway is:
in addition to the NO transport equation, are therefore
CHi 1 NO ! HCN 1 products …81†
required to track these species:
  Chen and coworkers [194,195] have shown by sensitivity
2Y 2Y 2 2Y
r HCN 1 rui HCN ˆ rD HCN 1 SHCN …71† analysis and simulations of premixed flames, that the
2t 2xi 2xi 2xi
reburning pathway is significant in fuel-rich flames. The
  rate expression of the global reburning reaction can be writ-
2YNH3 2YNH3 2 2YNH3
r 1 rui ˆ rD 1 SNH3 …72† ten as
2t 2xi 2xi 2xi
rreb ˆ kreb XHC XNO …82†
The procedure for calculating the source terms, SHCN and
SNH3 , is based on the devolatilization and char oxidation where XHC is the sum of hydrocarbon molar concentrations,
rates for production of fuel-N from coal and the use of global and XNO is the nitric oxide molar concentration. By the
kinetic parameters for fuel-N consumption in the gaseous method described by DeSoete [188], the rate constant can
state [169]. While comprehensive kinetics modeling has be calculated as
been done that describes the detailed C/H/N/O mechanisms dXNO
to ultimately determine the formation and destruction of NO k2 XHCN XOa 2 2 2 k3 XNO XHCN
kreb ˆ dt …83†
starting with HCN and NH3 [73], this approach is currently XNO XHC
prohibitive in comprehensive combustion codes for practi-
cal turbulent combustors. The major focus in NO modeling where the first and third terms in the numerator on the right
has therefore been to identify global kinetic parameters that side of this expression are the same as the HCN depletion
can be used with the essential species HCN, NH3, N2, O2 and rates by DeSoete discussed in the fuel NO section above.
NO in the following four global reaction expressions: Using this relationship, a global reburning-NO rate
expression was deduced from a combination of elemental
HCN 1 O2 ! NO 1 … …73†
reactions by correlating predicted species profiles from
simple hydrocarbon laminar flames. This global expression
HCN 1 NO ! N2 1 … …74†
with its rate constants can be expressed as [194]:
 
NH3 1 O2 ! NO 1 … …75† 218; 800
kreb ˆ 2:7 × 106 exp : …84†
RT
NH3 1 NO ! N2 1 … …76†
The following species were used to determine XHC and
Global rate expressions for these reaction rates have been should be included with other species in the combustion-
reported by DeSoete [188], Mitchell and Tarbell [191], and chemistry calculation: CH4, C2H2, C2H4. The source term for
Bose et al. [192]. As an example, the following rates were the reburning mechanism in the NO transport equation can
given by DeSoete [188] for Eqs. (73)–(76): then be calculated as
 
280; 300 P
R73 ˆ 3:5 × 1010 XHCN XOa 2 exp 2 …77† SNO;reb ˆ 2rreb MNO …85†
RT RT
  Smoot et al. [193] also review advanced reburning tech-
251; 000
R74 ˆ 3:0 × 1012 XHCN XNO exp 2 …78† nologies wherein ammonia, urea, or other similar gas is
RT
injected downstream of the reburning hydrocarbon fuel to
  further reduce NO concentrations. Work by Xu et al.
133; 900
R75 ˆ 4:00 × 106 XNH3 XOa 2 exp 2 …79† [196,197] identifies the key overall reactions and incor-
RT
porates this advanced reburning reduced mechanism into
 
113; 000 the PCGC-3 comprehensive combustion code.
R76 ˆ 1:80 × 108 XNH3 XNO exp 2 …80†
RT
2.7. Comprehensive combustion code solution strategies
The oxygen reaction order a in Eqs. (77) and (79) depends
on the flame conditions and is given by DeSoete [188] based 2.7.1. Overall solution approach
the oxygen mole fraction in the flame. To effectively model a combustion process, the assort-
ment of submodels described in the previous sections
2.6.4. Reburning must be coupled together with the basic turbulent, reacting
Smoot et al. [193] provide a recent review of the CFD equations also outlined above into an effective solution
412 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
Fig. 3. Overall numerical solution procedure for a comprehensive combustion model.
strategy. Typically, the various submodels provide the
numerical values for the source terms in the CFD equations.
For pulverized coal combustion and gasification processes,
this strategy has almost invariably been to separate the over-
all solution procedure into three main parts, as summarized
in Fig. 3: (1) turbulent, reactive, gaseous flow field solution;
(2) particle field solution; and (3) radiative transport sol-
ution.
Fig. 3 also illustrates the pertinent information that must
be exchanged to couple the parts into an integrated solution
strategy. The reason for the division is that each of these
parts requires a different numerical solution approach. The
radiation part is the solution of the radiative transport
equation, Eq. (31), using the various techniques described
in Section 2.3.1. The particle or entrained phase part is the
solution of Eqs. (32) and (33) discussed in Section 2.3.3, as
well as the particle-specific phenomenological submodels
such as vaporization and devolatilization. The turbulent
gas flow-field solution comprises the following phenomena:
(1) continuity (usually incorporated with solution of
pressure in the equation of motion); (2) momentum; (3) energy
(enthalpy); (4) turbulence (two-equation model variations,
such as RNG and/or RSM); and (5) gaseous chemical reac-
tions, in the form of mixture–fraction equation with a
variance based on a specified probability density function
(MF/PDF) or species conservation with an eddy-breakup
approach to account for turbulent mixing (SC/EB).
A review of the conservation equations presented for each
of these gaseous flow field phenomena shows that all can be
written as a partial differential equation for steady-state in
the following form:
!
2…ruj f† 2 2f
ˆ Df 1 Sf …86†
2xj 2xj 2xj
where f is the conserved variable of interest (e.g. momen-
tum, enthalpy, species concentration). The left-hand side of
the equation is the transport of the conserved by scalar
convection, the partial derivative term on the right-hand
side is the transport by diffusive processes (both molecular
and effective turbulent mechanisms, represented by the
coefficient, Df ), and the source term, S f , combines all of
the other gains or losses of f , such as by reaction, body
forces, exchanges with the particles, or heat transfer. The
advantage of having the same form is that the same
numerical discretization solution algorithm, like those
discussed in Section 2.1.2, can be used for each equation.
Typically, this set of equations is solved sequentially as
shown in Fig. 4. These equations are elliptic in form and
inherently non-linear, and must be solved in an iterative
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
Fig. 4. Phenomenological model solution sequence for a turbulent reactive flow process.
fashion. An initial guess is made for the velocity flow-field
to start the process, and then each equation is solved in
sequence using the most current values for the variables
required from the other equation solutions until a satisfac-
tory level is reached where the values for the variables do
not change significantly from one iteration to the next.
2.7.2. Examples of solution strategies
Several organizations have been involved in the appli-
cation and development of comprehensive combustion models
with features like those described in the previous sections.
Reviews of these models and the model applications, par-
ticularly as applied specifically to coal combustion, have
been published by the authors and coworkers [3] and more
recently by Niksa [198]. From these reviews, the distin-
guishing features of various comprehensive combustion
models are summarized as shown in Table 2. These models
all share a common iterative solution scheme like that
shown in Fig. 3 to arrive at a converged solution. These
comprehensive combustion codes also share several
common features, such as: (1) capability to model three-
dimensional geometries; (2) k– 1 two-equation turbulence
model; (3) Lagrangian model for the entrained coal par-
ticles, with single- or two-step devolatilization; (4) finite-
volume discretization; and (5) SIMPLE [28] or closely
related scheme for the fluid dynamics solution.
These combustion models have been used for a wide
variety of applications related to the operation and design
413
of fossil-fuel combustion processes [199]. Examples for
pulverized coal combustion in utility furnaces that have
been published have included applications such as: (1)
examining the effects of burner tilt (in tangentially fired
furnaces); burner swirl, and out-of-service burners on coal
maldistribution and ash deposition [200–204]; (2) relating
the effects of furnace flow patterns to CO [205–207] and NO
[199,204,206] emissions and unburned carbon in ash [208–
210]; (3) designing and characterizing the performance of
low-NOx burners [211–213]; and (4) designing high-
performance furnace concepts [214]. A more detailed
summary of applications and results has recently been
presented by Niksa [198].
3. Evaluation of comprehensive combustion model
predictions
3.1. Data requirements
The evaluation of the quality of predictions available
from comprehensive combustion models requires a level
of detail and accuracy from experimental measurements
that corresponds to the level of detail of information avail-
able from the model predictions. Germane et al. [215] have
provided a review of process data and measurement strat-
egies. Ideally, data for validating pulverized coal combustion
predictions will include precise information for the following:
414 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

Table 2
Summary of comprehensive pulverized coal combustion model features

Gaseous, turbulent combustion Radiation NOx pollutant formation Organization

MF/PDF, equilibrium chemistry
Eddy-breakup, species
conservation with reaction rates
Discrete ordinates
N-flux
Discrete transfer, Monte Carlo
Discrete transfer, P-1
Discrete transfer,
Non-equilibrium diffusion
None
Discrete transfer
Thermal, fuel, reburning Babcock and Wilcox [205,211]
Thermal, fuel, reburning Brigham Young University
(PCGC-3) [199]
Thermal, fuel, char, Reaction engineering
prompt, reburning international [214]
Thermal, fuel, char University of Stuttgart [206,207]
Fuel Laboratoire National
d’Hydraulique [236]
Thermal, fuel AEA Technology (CFX) [237–
239]
Thermal, fuel, reburning Fluent, Inc. (FLUENT) [235]
Thermal, fuel, reburning Ansaldo GIE SRL [240]
Fuel, reburning University of Queensland
[213,241]
None University of Sydney, Australia
[200,210,242]
Fuel National Technical University of
Athens, Greece [243]
Fuel Idemitsu-Kosan, Co., Japan
[201]
Fuel Instituto Superior Tecnico,
Portugal [202]
Thermal, fuel, char International Flame Research
Institute (using FLUENT) [244–
246]
Energy Systems Associates
(using PHOENICS) [203]

(1) details of combustor geometry; (2) inlet gas stream
conditions, including mass flow rate(s), velocity profiles,
species composition, temperature, and initial turbulence
intensities; (3) inlet particle stream conditions, including
mass flow rate(s), velocity profile, temperature, heating
value, ultimate and proximate analysis of the coal, coal
particle size distribution, and coal structural properties (in
some cases); and (4) wall boundary conditions, including
local values of temperature and/or heat flux, and radiative
properties such as absorptivity, emissivity and reflectivity.
Data measured in the combustion chamber for validating
the prediction should include: (1) locally measured values at
several locations, including the flame zone and near-burner
regions, of the gaseous flow field velocity (both magnitude
and direction), temperature, and species composition; (2)
spatially and temporally resolved entrained particle burnout
histories, including number density, velocity (both magni-
tude and direction), temperature, and composition; (3) local
values at several locations of wall temperatures and/or heat
flux. Complete evaluation of code predictions should also
include comparisons with measurements from a wide var-
iety of combustors and furnaces that range in scale from
very small laboratory combustors (0.01–0.5 MW) to indus-
trial furnaces (1–10 MW) to large utility boilers (up to
2200 MW).
The detail and range of possible measurements is gener-
ally inversely related to the scale of the furnace facility.
Detailed, spatially resolved and temporally resolved data
are more readily and inexpensively obtained in laboratory-
scale facilities, while measurements obtained from large
commercial furnaces are more coarse in nature, but rep-
resent more practical systems.
3.1.1. Laboratory-scale data
Laboratory-scale data have become very important to
comprehensive model validation for several reasons. First,
in most cases, the instrumentation needed to characterize the
transient behavior in a turbulent flame, such as laser-based
instruments necessary for non-intrusive measurements,
cannot be as readily used in industrial-scale or utility-scale
furnaces, but can be used more conveniently in smaller
laboratory reactors. Second, a wider range of test conditions
and better control of the operating conditions in the reactor
are possible for a smaller facility that is under the full
control of the group conducting the test program. Third,
not only can the smaller reactor be carefully controlled,
but because of its size and optical access provided, the entire
reactor volume can be traversed with small incremental
steps, so that much more detailed data sets can be obtained.
This allows a much higher resolution in the variation of the
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 415

Fig. 5. Controlled profile reactor geometry [215,218].

combustion properties across the flame zone of the combus-
tor than would be possible in large-scale furnaces. Other
advantages of small laboratory facilities are relatively low
operating cost, flexibility and accessibility, and ability to
carefully control and define the boundary and inlet con-
ditions. They can be large enough to give sufficient spatial
resolution and to create a near-burner furnace environment,
and small enough to utilize the advanced measurement tech-
niques which are essential to providing accurate and
complete data for model evaluation and for detailed under-
standing of combustion processes.
3.1.2. Large-scale data
In large-scale facilities, detailed measurements are diffi-
cult to make, inlet conditions are often not well-defined,
operating costs for obtaining data can be high, and the
facility may have instrumentation limitations. For example,
detailed model evaluation measurements of species and
temperature within or across large flames cannot easily be
made, although, such spatially resolved profile data are
often best for comparing flame characteristics, near-field
burner performance, and jet mixing behavior with predic-
tions. Such detailed measurements provide important
416 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

information concerning flame response to parametric vari- Table 3

ation. For many purposes however, effluent measurements Input data for CPR gaseous combustion case [218] (additional
(measurements at the outlet of the system or process), which geometric details are provided in the indicated reference)
are a subset of complete profile data, can be useful and may
Natural gas flow rate (kg/h) 10.1
be sufficient to provide the required information for many Natural gas inlet temperature (K) 298
types of process analyses. This is particularly so when efflu- Air flow rate (kg/h) 165
ent data measurements show the effects of a key system Air inlet temperature (K) 298
variable, such as excess air percentage, firing rate, or burner Natural gas composition (% weight) CH4 —80
tilt angle. In some facilities, effluent data are the only kind C2H2 —12
available because of furnace size or access constraints, or C2H6 —5
because that was the only objective for making the measure- CO2 —2
ments. C3H8 —1
Effluent data are generally sufficient for evaluating zero-
dimensional or one-dimensional model predictions, which
may be a small part of an overall plant operations model. geometry in many instances uncertain; (4) lack of detailed
Such combustion codes may treat the entire furnace with temporal information; and (5) concentration of data near the
overall thermodynamic parameters or correlations with burner with limited downstream measurements.
operations parameters, so that detailed space-resolved In addition to the data available from the open literature,
measurements are not necessary for code evaluation. Efflu- additional experiments have been conducted by organiz-
ent data are most valuable and useful when key process ations such as boiler manufacturers and utility companies,
parameters have been varied systematically and correlated but the data are not commonly available because of the lack
with overall process performance. While simple effluent of documentation or because of the proprietary nature of the
measurements can be useful for comparing overall model results.
predictions with respect to furnace operation, process On the basis of the literature reviews cited previously that
efficiency, pollutant production and emissions compliance, highlighted the lack of appropriate model validation data,
detailed, space-resolved and time-resolved data are best for several studies have been performed with the express
comprehensive evaluations of multidimensional combustion purpose of obtaining information that can be used for
computational codes. model validation purposes. Two-dimensional data include
the gaseous combustion data by Eatough [218], and coal
combustion data by Costa et al. [219], Sanderson and
3.2. Data availability Germane [220], Peters and Weber [221] (reported with
comparisons to predictions), Fiveland and Jessee [222]
Unfortunately, the creation of ideal sets of validation data (reported with comparisons to predictions), and Tree et al.
for a wide variety of cases has not yet been fully realized. [223].
Obtaining data appropriate for comprehensive code vali- Examples of three-dimensional data at the utility
dation offers its own set of challenges, not the least of which
are the harsh conditions in the combustion environment.
Several investigators have made significant efforts to collect Table 4
all of the available combustion data and to categorize it into Input data for CPR coal combustion case [223,232] (additional
different types. Over one hundred cold-flow and reacting geometric details are provided in the indicated references)
gas, droplet, and particle data sets were compiled by Sloan
et al. [48] Thirty-three data sets for isothermal gas and Coal flow rate (kg/h) 11.4
particle-laden flows, gaseous combustion, and coal combus- Coal inlet temperature (K) 289
Primary air flow rate (kg/h) 15
tion and gasification applicable for two-dimensional,
Primary air inlet temperature (K) 289
axisymmetric simulations were compiled by Christensen Secondary air flow rate (kg/h) 127
et al. [216], and several sets of large-scale three-dimensional Secondary air inlet temperature (K) 533
data were compiled by Phillips and Smoot [217]. Criteria Secondary swirl number 14
were applied to the available data to determine the quality Coal proximate analysis (% mass) Moisture—8
and subsequent usefulness of the data for code evaluation, Ash—13
and although a substantial amount of the data are useful, Volatile—39
some of the data reported in the open literature are of little Fixed C—40
value for model evaluation for a variety of reasons, such as: Coal ultimate analysis (% weight, dry, Carbon—81
(1) incompleteness or uncertainty in measurement accuracy; ash-free) Hydrogen—6
Nitrogen—2
(2) initial and/or boundary conditions of the flows (e.g. flow
Oxygen—11
rates and velocity profiles of the input fuel and oxidizer Coal high heating value (kJ/kg) 26,590
streams) to the combustor not well characterized; (3)
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 417

Fig. 6. General configuration of the Goudy power station furnace geometry [215,234].

furnace-scale, obtained with the specific intent of evaluating 3.3. Data examples for comprehensive code evaluation
and validating model predictions, are data collected at large-
scale 85 MWe [224–226] and 160 MWe corner-fired utility A major thrust of one center [223] has been to obtain
boilers [227–229]. detailed combustion data from laboratory-scale and full-scale
418 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

Table 5 obtained are described and presented with the model

Input data for Goudey coal combustion case [199,224–226] predictions.
(additional geometric details are provided in the indicated references)

Coal flow rate (kg/h) 29,100 3.3.1. Laboratory-scale combustor

Coal inlet temperature (K) 360 For laboratory-scale comparisons, data from testing
Primary air flow rate (kg/h) 76,300
performed in the Controlled Profile Reactor (CPR) were
Primary air inlet temperature (K) 360
selected [215]. One of the primary considerations in the
Secondary air flow rate (kg/h) 411,100
Secondary air inlet temperature (K) 540 design of this facility was to obtain data that could be
Coal proximate analysis (% weight) Moisture—5 used for computer model validation as well as for the
Ash—7 study of combustion phenomena [218]. The CPR is a
Volatile—36 0.5 MWt, cylindrical, down-fired reactor with an internal
Fixed C—52 diameter of 80 cm and a length of 240 cm (Fig. 5). Swirl
Coal ultimate analysis (% weight, Carbon—88 is imparted to the secondary air stream using a moveable-
dry, ash-free) Hydrogen—4 block swirl generator. The reactor is highly instrumented so
Nitrogen—1 that accurate combustion measurements as well as flow and
Oxygen—5
thermal boundary control and measurement are possible.
Sulfur—2
The reactor body is sectional with an interchangeable top
Coal high heating value (kJ/kg) 31,250
section so that different burner types may be used. The
reactor provides ample optical accessibility for the use of
non-intrusive laser diagnostic systems, visual observations,
radiometer access and photography. Accurate combustion
furnaces for the purpose of model validation. These efforts zone measurements of radiative heat flux, species concen-
have resulted in some of the most complete combustion data trations, temperatures and velocities can be made. Each
sets available at different scales. Sets of these data, which section of the CPR has four vertical windows every quarter
have been extensively documented, have been selected for circle around the periphery of the section. These windows
the model validations described in this paper. Two data sets extend nearly the full height of the section to allow for fine
were taken from laboratory-scale tests while one set was axial resolution of the flame. These four windows allow for
taken from large-scale testing. A brief description of the flame measurements to check flame symmetry as well as to
methods for obtaining the data is presented, and the data make optical measurements in two separate vertical

Fig. 7. Streamline and temperature fields predicted by FLUENT for the CPR gaseous combustion case.
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
Fig. 8. Predicted and experimentally measured axial velocities along the reactor centerline for the CPR gaseous combustion case.
planes. These access ports are filled with a refractory plug
simulating the rest of the reactor insulation when not in use,
in order to minimize flow disturbances. Wall heat flux and
temperature are controlled by means of electrical heaters
imbedded in the reactor walls [230]. Both inlet and outlet
flow rates are measured for use as code input as well as
calculating mass balances [218].
For the comparisons in this paper, one set of natural gas
combustion data reported by Eatough [218] and Boardman
et al. [231], and one set of pulverized coal combustion data
reported by Sanderson [232] and Butler [233] taken in the
CPR have been selected for use in the model evaluation
described herein. Parameters and data required for input to
comprehensive models are summarized in Tables 3 and 4 for
these two laboratory-scale cases.
In order to manage the large number of signals requiring
measurement for the purpose of data collection, system
control, material and thermal balances, and operating con-
dition specification, a computerized data acquisition and
process control system was developed and installed on the
CPR. A suction pyrometer was used to measure gas
temperatures and a five-hole pitot tube was used for measur-
ing gas velocities. A water-quenched sample probe was
utilized to collect gas samples for species determination.
Combustion gas samples were removed from the combus-
tion zone and water-quenched with a stainless steel, water-
cooled probe. The combustion sample was subsequently
dried using an ice bath. The resulting dry gas sample was
analyzed for major species with a gas chromatograph as well
as infrared on-line instrumentation. Nox was measured with
an on-line chemiluminescent analyzer.
3.3.2. Large-scale furnace
For utility furnace comparisons, data from testing
performed at the Goudey Station boiler #13 in Johnson City,
419
New York were selected [234]. The primary purpose of this
testing was to obtain a well-defined set of large-scale furnace
data for use in validating the reliability of comprehensive
combustion model predictions. These data form a complete
set of in situ, steady, spatially resolved, contiguous large-scale
combustion measurements from the archival literature.
This boiler is a corner-fired unit, constructed in 1952 with
a nominal 85 MWe generation rate. The general configur-
ation of the furnace geometry is illustrated in Fig. 6. The
Goudey station had been used as a test-bed in the past and
has a significant number of pre-existing access ports, thus
facilitating spatially resolved data measurements [234]. The
unit has about a 7:6 m × 7:6 m cross-section, which allows
the use of water-cooled probes of reasonable length to reach
half-way across the boiler interior. A full traverse across the
boiler can be made where opposing ports exist. Eight tests
were made with variation in coal type, particle size distri-
bution, furnace load, burner tilt, and percent excess air. The
data selected for comparisons herein corresponded to Test
Four and input parameters are summarized in Table 5.
Quantities measured included spatially resolved gas vel-
ocities, temperatures, and species concentrations, particle
size distribution, particle velocities, particle number densi-
ties, and radiative heat fluxes. Gas and particle sampling was
performed with a water-cooled suction probe equipped with
a particle filter system. The sampling probes were 3 m long,
with the maximum probe insertion depth of about 2.5 m
from the inner boiler wall. The probe was used to simul-
taneously draw combustion gases for on-line analysis and
solids for subsequent chemical characterization. The gas
samples were analyzed using electrochemical and infrared
online instrumentation. Gas temperatures were measured
using a triply shielded, water-cooled suction pyrometer
[223]. This probe was 4 m long and could be inserted
3.2 m into the boiler, as measured from the inside wall.
420 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

Fig. 9. Predicted and experimentally measured radial profiles of axial velocities at distances of 0.26, 0.86 and 1.26 m from the burner for the
CPR gaseous combustion case.

Use of the data for evaluation of comprehensive combustion
codes follows.
4. Model predictions and comparisons with data
4.1. Description of codes used for predictions
For this review, two of the computer codes listed in Table
1 were selected to illustrate the predictive capabilities of
comprehensive coal combustion models: PCGC-3
[3,8,199] and FLUENT Version 4.4 [235] (hereafter desig-
nated as FLUENT), which were both commercially avail-
able and with which the authors had significant familiarity.
The features of these codes that are relevant for comprehen-
sive gaseous and pulverized coal combustion modeling are
summarized in Table 2. For characterizing pulverized coal
combustion, PCGC-3 had two features that were not avail-
able with the standard version of FLUENT: an advanced
coal reaction submodel that utilizes the CPD approach for
coal devolatilization, and a global reaction for nitric oxide
reburning. These features were therefore implemented for
use in FLUENT through a set of user subroutines. Predic-
tions made with this customized version of FLUENT were
designated as FLUENT-CPD.
From the comparison of PCGC-3 and FLUENT in Table
1, the codes are very similar in terms of combustion model-
ing features. Two principal differences are noteworthy,
however, PCGC-3 is limited to rectangular mesh elements
with a staggered-grid solution approach, while FLUENT 4.4
uses a body-fitted coordinate mesh structure with co-located
mesh points. Thus, FLUENT mesh cells can be fitted to
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
Fig. 10. Predicted and experimentally measured radial profiles of tangential velocities at distances of 0.26, 0.86, and 1.26 m from the burner
outlet for the CPR gaseous combustion case.
coincide with a curvilinear surface, while PCGC-3 mesh
cells necessitate the use of a ‘stair-step’ approximation to
fit the same surface. The difference in mesh structure can
become important when boundary layer effects along the
curvilinear surface are significant in the development of
the flow field. The other principal difference is that
PCGC-3 uses the discrete-ordinate radiation model, while
FLUENT has a discrete transfer model for gaseous radiation
problems, with first moment spherical harmonics approach
for gaseous flow with entrained particles.
4.2. CPR gas predictions
For the CPR gas predictions, an axisymmetric grid with
approximately 10,000 grid points was used for both the
FLUENT and PCGC-3 predictions. The grids for both
codes incorporated a primary inlet duct for the injection of
421
the natural gas, and a secondary inlet duct for the injection
of the swirling secondary air stream with a swirl number of
1.50. The turbulent intensity of the inlet gas streams was
assumed to be 10% of the inlet velocities. The furnace wall
temperature was assumed to have a constant value of
1000 K. For FLUENT, the discrete transfer radiation
model was used, and for PCGC-3, the discrete-ordinates
radiation model was used in the computations. Converged
solutions were achieved in about 650 iterations, which
required 152 min on an HP 9000, Model 735 Unix work-
station with PCGC-3, and with FLUENT.
The significant features of the flow field are illustrated
with the streamline and temperature field predictions from
the FLUENT prediction in Fig. 7. General flow field
characteristics for this case were also predicted by PCGC-3
and are not shown because of the close similarity with Fig. 7.
One of the key characteristics of a combustor burner with
422 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

Fig. 11. Predicted and experimentally measured radial profiles of gas temperatures at distances of 0.21, 0.31 and 0.86 m from the burner outlet
for the CPR gaseous combustion case.

high swirl level can be the creation of the internal recircu-
lation zone along the centerline of the reactor downstream
from the burner outlet, which tends to be symmetric. This
recirculation zone is shown in dark blue in the streamline
field shown in Fig. 7. Modeling this behavior demonstrates
the complex nature of turbulent, swirling flow combustion
calculations. The size and velocity magnitude of the recir-
culation zone are functions of the turbulent gas dynamics,
fuel and oxidizer mixing rates, and chemical reaction rates.
Turbulent mixing dominates the overall rate of combustion,
which in turn affects the local gas temperature, density and
species concentrations.
Both PCGC-3 and FLUENT predicted the length and
strength of the recirculation zone within the limitations of
the data, as shown by the centerline axial velocity com-
parisons with measured data shown in Fig. 8. Differences
between the predictions of the two codes and measurements
shown in the comparisons of radial profiles for axial and
tangential velocity (Figs. 9 and 10), and temperature (Fig.
11) however, indicate that the mixing and chemical reac-
tions are occurring much closer to the inlet than predicted by
either code, with similar agreement by both codes for the
axial velocity and temperature, but better agreement with
the FLUENT code for the tangential velocity. Because the
predicted and measured O2 and CO2 concentrations are
essentially the same as equilibrium values at the points
where measurements were taken, plots for these equilibrium
quantities are not shown.
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 423

Fig. 12. Predicted and experimentally measured radial profiles of NO at distances of 0.19, 0.59 and 0.79 m from the burner outlet for the CPR
gaseous combustion case.

Since the principal difference between FLUENT and
PCGC-3 in modeling this case is the type of grid structure
(body-fitted for FLUENT vs. rectangular grid cells for
PCGC-3), it is hypothesized that the stair-step boundary
that has been used to model the wall of the burner quarl in
PCGC-3 resulted in a flow boundary condition that could
not capture the characteristics of the swirling velocity field
as accurately as the body-fitted grid used with FLUENT.
Two other possible reasons for observed differences
between predictions by both codes and measurements
could be attributed to: (1) inadequacy of the two-equation
turbulence model, which assumes that the turbulence is
424 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
Fig. 13. Gas velocity pathline and temperature fields predicted by PCGC-3 for the CPR coal combustion case.
isotropic, which is not the case in a highly swirling flow; (2)
difficulty in predicting the precise location for on-set of
ignition, which changes the flow structure substantially;
and (3) alteration of the flow caused by the probe intrusion
while the measurements were taken.
A major motivation of many combustion calculations is
the prediction of emissions of pollutants such a CO and NO.
Accurate prediction of these quantities, which are predicted
in a ‘post-processing’ fashion in both cases once a fully
converged flow solution is obtained, are highly dependent
on the quality of the flow field solution. For this gaseous
combustion case, only the thermal NO production mechan-
ism was considered. The comparison of measured data with
the thermal NO predictions from FLUENT is shown in
Fig. 12. Measured values are in the range of 40 ppm,
while calculated values are about 16–18 ppm. This is some-
what surprising, since predicted gas temperatures are higher
than measured values in the forward combustion region and
thermal NOx is very sensitive to temperature. One reason for
the differences may be from under-prediction of the gas
temperature near the burner. The gas temperatures will
be the highest in this region, which will account for the
majority of the thermal NO formed. Unfortunately, there
are no measured values in this region to confirm this
hypothesis. It may also be that prompt NO formation from
hydrocarbon–N2 interaction is responsible for the higher
measured values.
4.3. CPR coal predictions
The CPR coal combustion case not only has the complex-
ities of a gaseous combustion, but adds the complexities of
reacting coal particles. The development of the flow field
depends on coal-reactions leading to the release of volatiles
and char-oxidation products in a gaseous form, and on
subsequent mixing of these gaseous products with other
process gases. In this section, comparisons with data are
made for predictions with three different codes: (1)
PCGC-3 with the two-step coal devolatilization model
(reaction constants given by Ubhayakar et al. [151]); (2)
the standard distribution version of FLUENT with the
two-step coal devolatilization model (same reaction
constants as PCGC-3); and (3) FLUENT with the enhanced
coal reaction submodel (CPD for devolatilization), which
will be designated FLUENT-CPD.
For these predictions, axisymmetric grids with approxi-
mately 10,000 grid points, similar to the CPR gaseous
combustion case, were used for both FLUENT and PCGC-3.
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 425

Fig. 14. Predicted and experimentally measured radial profiles of gas temperatures at 0.30, 0.84 and 1.60 m from the burner outlet for the CPR
coal combustion case.

The grid incorporated two different inlet streams: a
primary inlet stream where the coal particles are injected
with the primary air stream, and a secondary inlet stream,
where the secondary air is injected with the appropriate
swirl velocity (swirl number of 1.5). The turbulent intensity
of the inlet gas stream was assumed to be 10% of the magni-
tude of the inlet velocity. The furnace wall temperature was
assumed to have a constant value of 1000 K. In addition to
the gaseous flow-field calculations, the pulverized coal flow-
field was modeled in a Lagrangian fashion. Five different
particle sizes with 18 starting locations spread across
primary inlet area (a total of 90 separate particle trajectories)
were used to characterize the coal dust stream. In this sol-
ution scheme, gaseous flow-field calculations performed for
a specified number of iterations (150–200) alternated with
the particle trajectory computations. For the CPD model, the
5 input parameters corresponding to the coal types are
s 1 1 ˆ 5:1, po ˆ 0:49, mc ˆ 366, mb ˆ 36, and co ˆ 0.
About 15 sets of these alternating computations were
required to achieve a solution with satisfactory conver-
gence. The discrete transfer radiation model with first-
moment harmonics was used in FLUENT, and the
discrete-ordinates radiation model was used with PCGC-3.
These solutions each required a run-time of about 1200 min
on an HP 9000, Model 735 Unix workstation.
The significant features of the gaseous flow field are
illustrated with the gaseous flow streamlines and tempera-
ture field predictions from the PCGC-3 for the region near
426 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

Fig. 15. Predicted and experimentally measured radial profiles of O2 concentrations at 0.30, 0.85 and 1.60 m from the burner inlet for the CPR
coal combustion case.

the quarl in Fig. 13. Very similar general flow field charac-
teristics for this case were predicted by FLUENT for this
case and, thus, are not included.
As shown by the gaseous flow streamlines in Fig. 13,
there is no centerline internal recirculation zone predicted
for this case, although a large recirculation zone develops
away from the centerline. Although no measured velocity
data were available for confirmation, this prediction seems
reasonable because of the relatively high primary jet vel-
ocity of 29 m/s, compared with a more typical primary inlet
velocity (such as the CPR gaseous combustion case
discussed in the previous section) of around 9 m/s. The
secondary axial velocity was about 9 m/s.
Radial profile comparisons of data with predictions from
the three different computer codes for gas temperature, O2
concentrations, and CO2 concentrations at selected axial
locations are presented in Figs. 14, 15, and 16, respectively.
Both PCGC-3 and the two FLUENT solutions generally
gave improved agreement with the data, compared with
the gaseous case, though agreement near the burner was
often unsatisfactory. The most likely reason for this is the
non-prediction of a centerline recirculation zone, which
results in a somewhat less-complex flow field, especially
in the flame region, than the gaseous combustion case.
This would also result in less disruption of the flow field
by any intrusive probes used to make measurements. Use of
the more fundamental, network based CPD devolatilization
model did not always improve the comparison over the more
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 427

Fig. 16. Predicted and experimentally measured radial profiles of CO2 concentrations at 0.30, 0.85 and 1.60 m from the burner inlet for the CPR
coal combustion case.

empirical two-step devolatilization model for these sets of
profiles.
Perhaps even more so than with gaseous combustion, a
major motivation of pulverized coal combustion calcu-
lations is the prediction of emissions of pollutants such as
NO. With pulverized coal combustion, NO results princi-
pally from the nitrogen in the coal particles, and thermal NO
production is often negligible. The comparison of measured
data with the fuel NO predictions from FLUENT and
PCGC-3 are shown in Fig. 17. Measured values peak at
about 600 ppm in the hot combustion zone off the centerline
and decay radically and axially to near 100 ppm. The
computed maximum was 400 ppm, decaying also to about
100 ppm. The three codes surprisingly gave substantially
different values in the aft-region as shown in the lower
part of Fig. 17. The FLUENT-CPD is best probably because
it was well below measure values above.
4.4. Utility furnace predictions
The utility furnace case has the additional complexities of
large-scale and asymmetry compared with the CPR coal
combustion case. In this section, comparisons with data
are made for predictions with the two codes: (1) PCGC-3
with the two-step coal devolatilization model (reaction
constants given by Ubhayakar et al. [151]) and (2)
FLUENT-CPD with the enhanced coal reaction submodel
(CPD for devolatilization) [159]. Predictions were also
428 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

Fig. 17. Predicted and experimentally measured radial profiles of NO concentrations at 0.35, 0.85 and 1.60 m from the burner outlet for the CPR
coal combustion case.

made with FLUENT and the two-step coal devolatilization
model, but these results were not noticeably different from
the FLUENT-CPD results and are not presented. The reason
for this is that the coarseness of the grid in the FLUENT
case, compared to the other two cases, resulted in such large
computational cells in the region where devolatilization
occurs that differences in devolatilization characteristics
between different models could not be observed.
The furnace geometry was modeled with a grid of
140,000 node points for both the PCGC-3 and FLUENT-
CPD predictions. The grid incorporated two different inlet
streams: a primary inlet where the coal particles are injected
with the primary air stream, and a secondary air stream.
These inlets are located on the corners of the furnace at
the four elevations. The orientation of the inlets results in
a swirling core of combustion gases in the center of the
furnace. In addition to the gaseous flow-field calculation,
the pulverized coal particle flow was modeled in a Lagran-
gian fashion. The CPD parameters for the coal were
s 1 1 ˆ 5:1, po ˆ 0:49, mc ˆ 366, mb ˆ 36, and co ˆ 0.
Five different particle sizes with 80 starting locations spread
across the primary inlet area (a total of 400 separate particle
trajectories) was used to characterize the coal stream. In this
solution scheme, gaseous flow-field calculations are
performed for a specified number of iterations (150–200),
and then alternated with the particle trajectory compu-
tations. About 15 sets of these alternating computations
were required to achieve satisfactory convergence. The
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
Fig. 18. Utility furnace temperature field (K) at the K ˆ 15 plane predicted by FLUENT-CPD.
discrete transfer radiation model was used in FLUENT-
CPD, and the discrete-ordinates radiation model was used
in PCGC-3. These solutions each required a run-time of
about 280 h on an HP-9000, Model 735 Workstation.
A major feature of this type of tangentially fired furnace is
the existence of the large swirling fireball. This fireball is
illustrated by the temperature images at the cross-section
shown in Fig. 18 for the FLUENT-CPD predictions. Similar
predictions resulted from PCGC-3.
Comparisons of predictions with the measured data for
utility furnace for gas temperatures, O2 concentrations and
CO2 concentrations are shown in Figs. 19, 20 and 21,
respectively. A comparison of predictions with the
measured data for utility furnace for NO is shown in Fig.
22. Temperature predictions seem best at port 5 just above
the upper burner sets. The FLUENT-CPD temperature
computations are irregularly shaped at ports 7 and 13 nearer
the wall, while the PCGC-3 results bear the same shape as
the data, but are about 200–300 K hotter in the upper zones.
For CO2 and O2 compositions, PCGC-3 gave over-all better
predictions, with differences from data of 1 to 6 mol% CO2
and O2. PCGC-3 also predicted NO to within about
429
60–80 ppm of the observed value of 500 ppm at port 5a,
where comparisons were made, while FLUENT-CPD NO
values were very low. Prediction of utility furnace in-situ
behavior is a very stringent test for a comprehensive
combustion model, as these comparisons show. These two
codes are representative of the state-of-the-art, and can give
insights into furnace behavior, but much work remains.
With more detailed measurements, it may be possible to
identify causes of differences between the predictions and
the measured data, and then improve both.
5. Conclusions
Comprehensive combustion models have incorporated
features that seek to account for the major physico-chemical
phenomena of importance in gaseous and dilute-dispersed
solid particle and droplet fossil-fuel combustion processes
such as pulverized coal gasification and combustion. These
submodels however, do not necessarily have the level of
sophistication and complexity that stand-alone submodels
for the same phenomena would have. A comprehensive
430 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436

Fig. 19. Predicted and experimentally measured profiles of gas temperatures at ports 5a, 7 and 13a for the utility furnace.

model must balance submodel sophistication with compu-
tational practicality. In other words, a comprehensive model
must incorporate submodels that not only simulate the
phenomena of interest, but do so in a way that can be
coupled with the other submodels and solved in a reasonable
amount of time. As an example, the ideal solution approach
might involve direct numerical solution of the turbulent
fluid mechanics, coupled with finite-rate chemistry and
complex coal reaction schemes such as coal structure
network submodels. Such an ideal solution is not possible
at the present time because of computer hardware limi-
tations. Therefore, much of the research in the area of compre-
hensive combustion modeling is aimed at both improved
solution techniques, and new or improved submodels with
the computational efficiency to provide practical engineer-
ing solutions. At the same time, improvements in computer
software and hardware capabilities, and new solution stra-
tegies such as parallel processing, may bring improved
simulation techniques within closer reach.
Because of the limitations of CFD models in predicting
complex flow field structures and the approximate nature of
the submodels that constitute a comprehensive model, vali-
dation and demonstration of capabilities are very important
in evaluating how well the model predictions match the
observations, both qualitatively and quantitatively. Vali-
dation and application of comprehensive codes by a variety
 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436 431

Fig. 20. Predicted and experimentally measured profiles of O2 concentrations at port 5a for the utility furnace.

of researchers has demonstrated that current comprehensive
combustion codes can give practical results that provide
useful qualitative information and quantitative information
that describes the experimental measurements. Modeling
tools have reached the level where they complement, and
in some cases, even reduce requirements for experimental
tests to acquire the same information. The quality of the
results is highly dependent on the quality of the input par-
ameters however, and a great amount of detail about inlet
flow and wall boundary conditions, which may not always
be available, is required to obtain useful predictive results.
The results of the comparisons presented in this study
provide an indication of the kinds of results that might be
expected from comprehensive combustion model predic-
tions of practical combustors and furnaces. Published
comparisons of comprehensive combustion models with
test data often show superior agreement to that reported
herein. The authors consider the experimental data used
for comparisons herein to be particularly challenging. The
laboratory-scale CPR data are for a highly swirling flow,
while the utility-scale 3-D data are for a complicated config-
uration. These computations provide an indication of the
quality of agreement that might be anticipated for such
cases.
Given the very large number of parameters and variables
in comprehensive combustion models, it is difficult to
explicitly identify the reasons for observed lack of agree-
ment when it exists. However, after more than a decade of
repeated applications of these codes to test results, the
elements of comprehensive combustion models that are
thought to require the most improvement include the follow-
ing: (1) the turbulence model, with the commonly used k–1
method being inadequate, particularly for strongly swirling
flows; (2) the prediction of the onset of gaseous ignition and
its inter-relationships to coal devolatilization rates and par-
ticle dispersion behavior, since ignition onset with strong heat
release greatly impacts the combusting gas structure; and (3)
questions of initial and boundary conditions, measurement
accuracy, and grid reduction. Even when some uncertainty
exists about the exact values predicted by the models for

Fig. 21. Predicted and experimentally measured profiles of CO2 concentrations at port 5a for the utility furnace.
432 A.M. Eaton et al. / Progress in Energy and Combustion Science 25 (1999) 387–436
Fig. 22. Predicted and experimentally measured profiles of NO concentration at port 5a for the utility furnace.
problem variables, useful parametric studies can be
performed to evaluate the effects that changing parameters
will have on the overall processes of interest.
The nature of comprehensive combustion models is such
that they require use in their present state of development by
a technical specialist with appropriate training, background
and experience. While much work remains to be done to
make models more user-friendly and robust, these compre-
hensive combustion modeling tools are becoming more and
more prevalent as the associated techniques are available in
commercially available software packages. When this is
combined with the advances being made in computer hard-
ware technologies, accessibility to comprehensive combus-
tion modeling is coming within reach of most practicing
professionals, and familiarity with this technology will
increasingly become a useful tool.
Acknowledgements
Support for this work was provided by the Advanced
Combustion Engineering Research Center (ACERC) at
Brigham Young University. ACERC funding sources
included the National Science Foundation’s Engineering
Education and Centers Division, the State of Utah, Brigham
Young University, and over 40 other industrial and govern-
mental participants. The close cooperation with Dr Bart
Patel and colleagues at Fluent, Inc. on the project, which
has been a part of a larger joint modeling effort, is gratefully
acknowledged. Appreciation is also expressed to a large and
productive group of colleagues and students far too numer-
ous to mention by name who have, over the past decade and
more, contributed to the development, application, and
evaluation of comprehensive combustion modeling. Finally,
the authors recognize and appreciate the efforts of Marilyn
Olson for valued work in finalizing this document.
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