9781420038699

Chapter 9
Computational Fluid Dynamics (CFD)

Based Combustion Modeling
Michael Henneke, Joseph D. Smith, Jaiwant D. Jayakaran, and Michael Lorra
TABLE OF CONTENTS
9.1 Overview ................................................................................................................................................. 288

9.2 Introduction............................................................................................................................................. 288
9.2.1 CFD Model Background........................................................................................................... 291
9.2.2 The CFD Simulation Model ..................................................................................................... 291
9.3 CFD-based Combustion Submodels ....................................................................................................... 296
9.3.1 Solution Algorithms .................................................................................................................. 297
9.3.2 Radiation Models ...................................................................................................................... 297
9.3.3 Combustion Chemistry Models ................................................................................................ 299
9.3.4 Pollutant Chemistry Models ..................................................................................................... 301
9.3.5 Turbulence Models.................................................................................................................... 301
9.4 Solution Methodology ............................................................................................................................ 302
9.4.1 Problem Setup: Preprocessing .................................................................................................. 302
9.4.2 Solution Convergence ............................................................................................................... 303
9.4.3 Analysis of Results: Post-processing ........................................................................................ 303
9.5 Applications: Case Studies ..................................................................................................................... 305
9.5.1 Case 1: Ethylene Pyrolysis Furnace.......................................................................................... 305
9.5.2 Case 2: Xylene Reboiler ........................................................................................................... 306
9.5.3 Case 3: Sulfur Recovery Reaction Furnace .............................................................................. 307
9.5.4 Case 4: Incineration of Chlorinated Hydrocarbons .................................................................. 309
9.5.5 Case 5: Venturi Eductor Optimization ...................................................................................... 319
9.6 Future Needs ........................................................................................................................................... 319
9.7 Conclusion .............................................................................................................................................. 319
9.8 Nomenclature .......................................................................................................................................... 321
References ................................................................................................................................................................ 322
287
© 2001 by CRC Press LLC

288 The John Zink Combustion Handbook
9.1 OVERVIEW TABLE 9.1 Current CFD Applications in the Chemical

Process Industry
If you want to win big, then you have to define the * Rotary kiln incinerator * Gas scrubber towers
rules of the game. * Drying ovens * Thermal oxidation
* Packed catalysis beds * Ventilation of foam scrap bin
— M. Stahlman1 * Crystallization * Polymer extrusion
* Mixing tanks (liquid/liquid, etc.) * Dust separation systems
This concept has been used by companies and countries to * Impeller design * Caustic evaporators
control markets and economies. Changes to the rules are gen- * Ceramic production * Retention basin flow
* Membrane flow * Liquid migration in diapers
erally caused by significant technological advances. The * Caustic degasser inlet * Nozzle design
invention of the telescope, the microscope, and the atom
smasher are all examples of such paradigm shifting techno-
logical advances. Development of, and increased access to,
supercomputers represents a significant advance that has communicate the power and potential of a cutting-edge
opened new scientific frontiers and again changed the rules. 21st century technology. In writing about CFD it is difficult
not to give the appearance of “wall to wall” equations. This
Several years ago, Nobel laureate and physicist Kenneth
is because, as the name implies, it is a computationally inten-
Wilson identified a collection of “grand challenges” to be
sive science. In this chapter we limit the discussions to out-
addressed by researchers using supercomputers.2 These chal-
lining the major topics, but even this necessitates providing
lenges included designing efficient aircraft, simulating semi-
several equations.
conductor materials, rationally designing drugs, understanding
catalytic phenomena, studying air pollution, petroleum First, an overview of what CFD is presented, followed by
exploration, and analyzing fuel combustion. The chemical pro- a discussion of CFD software, with comments on the under-
cess industry (CPI) as a whole faces several of these “Grand lying foundations and assumptions. Next, the subprocesses
Challenges.” Future success of businesses in the process indus- involved in combustion simulation will be explained. In addi-
try will depend on making advances in these “Grand Chal- tion, the advantages and limitations of CFD in simulating
lenges.” fluid flows as well as combustion are also discussed. The
Computational fluid dynamics (CFD) has been used in the latter part of the chapter is dedicated to case studies that will
CPI to solve various types of flow problems.3,4 Krawczyk5 illustrate the problem-solving power of CFD. Finally, conclu-
has reviewed the applications and limitations of CFD mod- sions and a summary of issues that are important to the
eling in the hydrocarbon processing industry (HPI). Accord- process industry regarding the future use of CFD as a process
ing to Krawczyk, the use of CFD in the HPI is relatively improvement tool will be presented.
unknown because of a general lack of awareness of what CFD
is and where it can be applied.
Past work by researchers in the chemical process industry6 9.2 INTRODUCTION
and the electric power industry7 demonstrates the role that Knowledge in the field of fluid dynamics has evolved in
CFD can play in addressing important process questions three areas. First, experimental fluid dynamics emerged in
(see Table 9.1). Specific work discussed in this chapter further France and England in the seventeenth century. Next, in the
illustrates how CFD has been used to investigate and solve eighteenth and nineteenth centuries, theoretical fluid dynamics
important technical issues related to combustion processes. developed. For most of the twentieth century, fluid dynamics
The cases described here are a small sampling of the many was practiced in these two realms. The advent of the high
CFD simulations performed at the John Zink Company. The speed digital computer combined with the development of
examples in this chapter deal with petrochemical process accurate numerical algorithms for solving physical problems
furnace optimization, venturi eductor design, sulfur recovery has added a third approach to the study of fluid dynamics.
furnace simulation, and chlorinated hydrocarbon incineration. This is computational fluid dynamics, or CFD. Today,
As with any written work, it is a challenge to attempt to computational fluid dynamics is an equal partner to the
address a wide audience. Such is certainly the case for this experimental and theoretical approaches. CFD synergisti-
chapter. In order to stay within the scope of this book, we have cally complements the other two approaches nicely, but it
written this chapter to speak to that vital component of today’s will not replace them.64
high-tech society, the engineer working in industry. The pur- CFD is based on the fundamental governing equations of
pose of this chapter is to give the reader a concise introduction fluid dynamics — the continuity, momentum, and energy
to both the science and application of CFD and to thereby equations. These equations are physics. So it is worthwhile

Computational Fluid Dynamics (CFD) Based Combustion Modeling 289
to note at this point that much of CFD is based on fundamental tools developed by the intermediate user to perform calcula-
physics and not on empirical functions. Therein lies CFD’s tions but does not add to the software.
power to extend to solving new flow problems. Simply stated, These three levels of users may also be identified in CFD.
the fundamental physical principles underlying CFD, and all The development engineer is highly specialized and must
of fluid dynamics, are as follows: have several years of education in fluid dynamics and CFD.
One may call this first level the CFD specialist. Next, the
1. Mass conservation
intermediate user in CFD not only uses the software, but has
2. Newton’s second law: F = ma
to have a sound understanding of CFD to extend its capabil-
3. Energy conservation
ities and critically evaluate the results it is providing. This
These fundamental physical principles can be expressed in second level may be termed the CFD engineer. The third level
terms of mathematical equations, which in their most general is the end-user, really the customer requiring the CFD. The
form are either integral or partial differential equations. CFD customer knows enough about the capabilities of the technol-
is the art of replacing the integrals or the partial derivatives ogy to be able to identify when a problem may be a candidate
in these equations with discretized algebraic forms. These for CFD and is able to consult with the CFD engineer about
discrete equations are solved to obtain magnitudes for the the technical details as well as the benefits and costs. In
different variables of interest (pressure, velocity, temperature, dealing with combustion simulation, the added complexity
etc.) in the flow field at discrete points in time and space. requires the CFD engineer (intermediate level in the example
As the following sections will indicate, the equations are above) to have specialized knowledge to set up complex
complex because they have to simultaneously deal with sev- three-dimensional CFD simulations and interpret the results.
eral interrelated transport mechanisms in great detail. Need- As such, the skill set required for CFD combustion modeling
less to say, they are also difficult to solve. Leading scientists leaves little or no distinction between a CFD specialist and a
have spent the last four decades developing models and CFD engineer.
approximations in order to quantify some of the terms in the CFD first evolved, and still is strongest, in its ability to
equations that cannot be solved for directly. These models solve non-reacting flows. A wide variety of practical engi-
use a combination of fundamental physics, empirical func- neering problems can be solved by analyzing non-reacting
tions and proven approximations to both reduce computa- flows. For example, the ability to predict the behavior of fluid
tional intensity and simplify the task at hand. One such model flows through various flow passage configurations and con-
is the well-known k-ε turbulence model. The k-ε model is ditions has promoted the rapid progress in the automotive and
discussed in further detail later. Figure 9.1 is a graphical aircraft industries. However, in more recent decades, model
representation of the various elements that constitute CFD. development work in CFD has naturally extended into react-
The CFD solution results in a collection of numbers that ing flows because of the undeniable need.
describe the flow field quantitatively. This matrix of values Combustion is a complex reacting flow. Due to the inher-
can then be queried for the values of interest, at the locations ent complexities of combustion and the relatively recent
of interest, or, more commonly, represented graphically in development of the combustion models, there are some
contour or vector plots using color scales. limitations in the current state-of-the-art of CFD combus-
At this point the reader may have acquired the impression tion modeling. These limitations are discussed later. Limi-
that because of its complexity, CFD is the realm of pure tations and youth notwithstanding, currently available
research and academics. It is true that this was once the case, combustion modeling tools can provide tremendous, real-
but not any longer. The following analogy is given in an world problem-solving power.
attempt to illustrate the current status of commercial imple- The main intent of this chapter is to describe combustion
mentation of CFD. modeling, and so, for brevity, the discussions of basic CFD
Let us consider the analogy of a piece of software, say, a flow modeling have been kept to a minimum. However, it must
spreadsheet software package. One may say that there are three be kept in mind that reacting flow modeling is merely a super-
levels of engineers involved with this spreadsheet software. set of basic non-reacting flow modeling. In performing a CFD
First is the developer who develops the algorithms, software simulation of a reacting flow, the computations pertaining to
architecture, and basic code. Second is the intermediate user reaction induced changes to fluid properties and composition
who uses the basic package to build sophisticated calculations are performed in conjunction with the same calculations that
for his or her specific needs, and in addition, can add modules would be performed for any non-reacting flow simulation.
of custom code or macros to the basic package to extend its Consequently, reacting flow modeling is considerably more
abilities. Third would be the end-user who uses the spreadsheet resource intensive and challenging. In many cases it is possible

FIGURE 9.1 Elements in CFD modeling.
to use non-reacting flow simulation results to infer the reacting The reader will find that the emphasis of this chapter is
flow result. Therefore, frequently, in planning the solution gas-fired furnaces, with only brief discussion of oil-fired
approach, the CFD engineer must make a value vs. effort furnaces. This bias is reflective of the bias in the open liter-
decision to choose between full combustion modeling and ature where little discussion of modeling full-scale oil-fired
non-reacting flow modeling. furnaces can be found. Petrochemical furnaces are typically

gas- or oil-fired. In the United States, most petrochemical “stretched out” by fuel staging strategies, it becomes more
furnaces are gas-fired, but in other parts of the world, various and more difficult to control the mixing between the fuel, air,
grades of oil are used. The examples discussed here rely on and furnace gases (products of combustion). In addition, the
the ability to accurately simulate turbulent reacting flow with stability of these ultra low NOx burner flames is problematic.
radiant heat transport in an enclosed space. With regard to full scale single burner development, it should
The reader will quickly observe that industrial-scale com- be kept in mind that the dominant flow currents in an operating
bustion modeling is an immature field (even after years of environment may be very different from those in a single
scientific effort), and may wonder why industries invest in burner furnace where the burner was developed. These oper-
such efforts. The simple answer is that there is no better ational problems, which otherwise could only be tackled by
alternative. In the past, experimentalists have tried to simulate trial and error, can be systematically analyzed and solved
the flow patterns inside industrial furnaces using scaled-down using CFD.
plexiglas representations of the geometry. Although the com- Herein lies ample justification for the petrochemical indus-
plex physics of the real furnace (with combustion, radiation, try to pursue CFD technology to better understand the per-
buoyancy, etc.) are completely neglected, these experimen- formance of furnaces. Hopefully, this chapter will illustrate
talists have met with some success by being able to relate some of the potential value of CFD technology and stimulate
cold flow phenomena observed in the plexiglas model to the further studies to better understand and extend the perfor-
combustion phenomena in a furnace. However, this technique mance of CFD models in these applications.
has its limitations because a good portion of the expected
result is inferred and not based on detailed knowledge of the 9.2.1 CFD Model Background
actual physics and chemistry. On the other hand, even with
In the work described below, two CFD software packages
its numerous approximations about turbulence, radiation, and
have been used, Fluent and PCGC3. Both codes have evolved
chemical reactions, a CFD model provides much more
from similar backgrounds, having been based on the SIM-
detailed information about the furnace process than a nonre-
PLE (Semi-Implicit Method for Pressure Linked Equations)
acting, scaled-down plexiglas model.
algorithm. SIMPLE solves a set of nonlinear coupled partial
Other possible options available to the engineer include
differential equations describing the conservation of mass,
either scaled reacting flow or full scale reacting flow experi-
momentum, and energy, as described in more detail below.
mentation. Full scale research is very expensive because
Originally, Fluent was designed to simulate basic fluid
industrial, multiple burner furnaces cost millions of dollars,
dynamics, while PCGC3 was designed to model pulverized
and reacting flow experimentation on a scaled-down model
coal combustion systems. More recently, both codes have
has its share of disadvantages. Scaling combustion systems
been extended to address general combustion phenomena
from the laboratory scale to the industrial scale is very diffi-
occurring in several diverse systems (e.g., pulverized coal
cult. No change scaling is well-understood theoretically. To
combustor, hazardous waste incinerators, petrochemical pro-
have “similarity” as a combustion system is scaled, the Rey-
cess heaters, etc.). To illustrate the basis from which CFD
nolds number and Damköhler numbers must remain
codes are derived and to illustrate the capabilities and limita-
unchanged. This is practically impossible, so some sort of
tions, a brief review of the CFD code PCGC3 is given.
incomplete scaling is used. Typically, combustion systems are
scaled using a constant-velocity or constant-momentum flux
method which does not provide predictable results in all cases. 9.2.2 The CFD Simulation Model
Development of burners for petrochemical applications is Fluent is based on the original work done by Swithenbank
usually done experimentally using a single burner at full scale. and co-workers at the University of Sheffield.65 For more
This method frequently produces a burner that performs well than fifteen years, this code has been developed and extended
in the industrial setting; however, multiple burner firing typ- by engineers at Fluent, Inc. PCGC3 was developed in the
ically produces higher NOx emissions than single burner Advanced Combustion Engineering Research Center (ACERC)
firing.8 Other flame interaction problems can arise as well. at Brigham Young University in the same time frame by vari-
For example, flames from individual burners are occasionally ous researchers.7,9–18 PCGC3 describes a variety of reactive
observed to merge together, causing flame length to increase and nonreactive flow systems, including turbulent combus-
significantly when burner spacing is not sufficient. These tion and gasification of pulverized coal. To illustrate the
problems are especially significant for ultra-low-NOx burners model capabilities and limitations, a limited discussion of
because these burners typically produce flame lengths signif- PCGC3 will be presented. A more detailed description is
icantly longer than a conventional burner. As the flame is given by Smoot and Smith.19

9.2.2.1 Transport Equations first decomposing the variable into a mean and a fluctuating
Nonreactive turbulent gas flow is modeled using the steady- term and then time-averaging the resulting equation set:
state form of the Navier-Stokes equations by assuming a con-
tinuous flow field described locally by the general conserva- ˜ + φ ′′
Φ=Φ (9.7)
tion of mass and momentum:20
where Φ̃ = ρΦ ρ and ρφ′′ = 0, but φ ′′ ≠ 0. Applying this
Dρ v decomposition to all variables except density and pressure, the
= −ρ(∇ ⋅ u ) (9.1) conservation equations [Eqs. (9.3) through (9.6)] are trans-
Dt
formed into the mass-averaged or Favre-averaged transport
r equations:
Du
ρ = −∇p − ∇ ⋅ τ + ρg (9.2)
Dt
( )=0
∂ ρ ũ j
(9.8)
where D/Dt is the total (or substantial) derivative. These ∂x j
equations can be simplified by assuming steady-state flow of
a Newtonian fluid. If the fluid is assumed to be incompress-
r
ible, the dilatation (∇ ⋅ v ) can also be used to further simplify (
∂ ρ u˜ i u˜ j ) = − ∂P + ∂
the equations. An incompressible assumption implies that the ∂x j ∂xi
(
∂x j ij
)
τ − ρui′′u ′′j + ρ fi (9.9)
code is applicable to low Mach number flows (i.e., Mach
number < ~ 0.3). Given these simplifying assumptions, the
general conservation or transport equations for mass and (
∂ ρ Φu j )= ∂  ∂Φ 
momentum can be written in Cartesian tensor form as: ∂x j ∂x j  Γφ ∂x − ρφ ′′u ′′j  + SΦ (9.10)
 j 
( )=0
∂ ρu j
(9.3)
These constitute the turbulent transport equation set for
nonreacting flow. However, as a result of the averaging pro-
∂x j
cedure, several additional variables called Favre stresses
( ρui′′u ′′j ) and Favre fluxes ( ρφ′′u ′′j ) have been introduced.
(
∂ ρui u j ) = − ∂P + ∂τ ij
+ ρfi (9.4)
These stresses and fluxes represent the mean-momentum
transport and the mean-scalar transport by turbulent diffusion.
∂x j ∂xi ∂x j
Additional ancillary equations are required to solve for these
new turbulent transport variables. These extra equations make
 ∂u ∂u j   ∂u up the “turbulence” model.
+ µ B − µ k δ ij
2
τ ij = µ i +  (9.5)
 ∂x j ∂xi   3  ∂x k
9.2.2.2 Turbulence Equations
Although several turbulence models have been proposed
Similarly, a transport equation can be written for a con- (Nallasamy21), the k-ε turbulence model, originally proposed by
served scalar, Φ, as: Harlow and Nakayama,22 remains the most widely used model to
describe practical flow systems (Speziale23). The k-ε turbulence
(
∂ ρΦu j )= ∂  ∂Φ  model employs a modified version of the Boussinesq hypothesis
∂x j ∂x j  Γφ ∂x  + SΦ (9.6) (Smoot and Smith19):

 j
 ∂u˜ ∂u˜ j  2 r
 − 3 (vt ∇ ⋅ v + k )δ ij
Turbulent transport is characterized by both time and length −ui′′u ′′j = − vt  i + (9.11)
scales, the smallest scales being too small to numerically ∂
 jx ∂ x i 
resolve for practical problems. Therefore, Eqs. (9.3) through

(9.6) are not solved directly, but are transformed by one of where vt is known as the eddy diffusivity or turbulent viscos-
two averaging techniques: Reynolds averaging (most common ity. This approach allows the molecular viscosity to be
operation applicable to incompressible flows) or Favre aver- replaced with the eddy diffusivity, which allows the instanta-
aging (mass-weighted averaging applicable to compressible neous transport equations [Eqs. (9.3) through (9.6)] to be
flows). Favre or mass-weighted averaging is accomplished by modeled using the mean-value equations [Eqs. (9.8) through

(9.10)]. A disadvantage to this approach is the need to assume TABLE 9.2 Universal “Empirical” Constants Used in k-ε
isotropic eddy diffusivity. However, given this assumption and Turbulence Model
the specific velocity and length scales u′ and l′: Constant: Cµ C1 C2 σk σe κ
Value: 0.09 1.44 1.92 0.9 1.22 0.42
k3 2
u′ ≈ k l ′ ≈ Cµ (9.12)
ε
reduce computer storage and runtimes the k-ε turbulence
where the turbulent kinetic energy can be defined as: model uses wall functions instead. The Van Driest hypothesis
on turbulent flow near walls is used to derive wall functions
consistent with the logarithmic law of the wall.24 These func-
k=
1
2
1
(
ui ui = u1u1 + u2 u2 + u3u3
2
) (9.13)
tions relate the dependent variables near the wall to those in
the bulk flow field. Boundary conditions used in the turbu-
With these definitions, additional transport equations for lence model are discussed at length by Gillis and Smith.18
the turbulent kinetic energy and the dissipation rate of turbu-
Given the turbulence model with the necessary boundary
lent kinetic energy, ε, can be written:
conditions, the full equation set can be written (see Tables 9.3
and 9.4). As shown, each equation is conveniently cast into
∂k 1 v  a general convection-diffusion form with the off-terms col-
+ u • ∇k = ∇ •  t ∇k  + G − ε
∂t ρ σ
 k  lected on the right-hand side, and the specific terms that
(9.14) depend on the coordinate system selected. Examining the
v   ∂ui ∂u j   θ-momentum equation (see Table 9.4) helps illustrate the
3 3
G = t 2 ∇ 2 u +
σk 

∑∑
i =1,i ≠ j j =1
 ∂x + ∂x  
 j i 
meaning of each term:
∂ε r v  ε  ε2  ∂(ρ˜ uw
˜ ˜) ∂(rρ˜ vw
˜ ˜) ∂(ρ˜ ww
˜ ˜)
+ u • ∇ε = ∇ •  t ∇ε + f1c1G  − f2 c2   (9.15)
1 r + +
∂t ρ  σε   k  k ∂x ∂r ∂θ
∂  ∂w˜  ∂  ∂w˜  ∂  µ e ∂w˜ 
and the eddy diffusivity is defined as: −r  µe  −  rµ e −  =
∂x  ∂x  ∂r  ∂r  ∂θ  r ∂θ 
fµ cµ k 2 ∂p ∂  µ ∂u˜  ∂  ∂v˜ 
vt = (9.16) − +r  e  +  µe − µ e w˜  +
ε ∂θ 
∂x r ∂θ  ∂r  ∂θ 
∂  µ e   ∂w˜ ∂v˜  
Several key “empirical” constants are required by the k-ε   + 2r   +
turbulence model. The values used by PCGC3 are shown in ∂θ  r   ∂θ ∂r  
Table 9.2.
 ∂w˜ 1 ∂v˜ w˜  ˜
The values shown in Table 9.2 were determined through µe  + −  − ρvw
˜ ˜ + rρ˜ gθ (9.17)
 ∂r r ∂θ r 
comparison of turbulence and numerical optimization as dis-
cussed by Sloan et al.12 These values are similar to those
originally proposed by Launder and Spalding,24 but differ The first three terms of Eq. (9.17) represent the net rate of
slightly from those reported by other researchers (Nallasamy,21 momentum addition to a volume element by convection from
Lilleheie et al.,25 Jones and Whitelaw,26). This may be due to the three direction components. The fourth, fifth, and sixth
the fact that these “empirical” constants are based on simple terms represent the corresponding diffusion terms. When the
two-dimensional flows and adjustment may be required to turbulence model solves for the individual Reynolds stresses,
simulate more complex flows. Regardless, this fact and the the diffusion terms do not strictly represent molecular diffu-
other simplifying assumptions suggest that the flow results sion, but also include momentum contributions due to the
be closely scrutinized when applying any CFD code using turbulent motion of the fluid. The first term on the right-hand
this turbulence model to simulate complex flow systems. side (RHS) of Eq. (9.17) represents the pressure force on the
Application of the k-ε turbulence model requires boundary volume element. All other terms on the RHS of the equation
conditions for both k and ε. Boundary layer theory could be represent either a source or sink term for momentum (e.g.,
used to derive the equations for flow near the wall, but to gravity force, centripetal forces, etc.).

TABLE 9.3 Cartesian Differential Equation Set

∂( ρ u˜ φ) ∂( ρ v˜ φ) ∂( ρ w˜ φ) ∂  ∂(φ)  ∂  ∂(φ)  ∂  ∂(φ) 
+ + − Γ − Γ − Γ = Sφ
∂x ∂y ∂z ∂x  φ ∂x  ∂y  φ ∂y  ∂z  φ ∂z 
Equation φ Γφ Sφ
Continuity 1 0 0
∂p ∂  ∂u˜  ∂  ∂v˜  ∂  ∂w˜  2 ˜
X-momentum ũ µe − + µ + µ  + µ  + ρgx − ρk
∂x ∂x  e ∂x  ∂y  e ∂x  ∂z  e ∂x  3
∂p ∂  ∂u˜  ∂  ∂v˜  ∂  ∂w˜  2 ˜
Y-momentum ṽ µe − + µ + µ  + µ  + ρgy − ρk
∂y ∂x  e ∂y  ∂y  e ∂y  ∂z  e ∂y  3
∂p ∂  ∂u˜  ∂  ∂v˜  ∂  ∂w˜  2 ˜
Z-momentum w̃ µe − + µ + µ  + µ  + ρ gz − ρ k
∂z ∂x  e ∂z  ∂y  e ∂z  ∂z  e ∂z  3
µe
Mixture fraction f̃ 0
σf
µe Cg1µ e  ˜  2  ˜  2  ˜  2 
∂f ∂f ∂f ε˜
Mixture fraction variance g̃ − +   +   +    − Cg 2 ρ g˜
σg σg  ∂x  ∂
 
y ∂
 
z  k˜
 
µe
Turbulent energy k̃ G − ρε̃
σk
µe  ε˜ 
Dissipation rate ε̃
σε k
(
 ˜  c1 G − c2 ρε˜ )
  ∂u˜  2  ∂v˜  2  ∂w˜  2   ∂u˜ ∂v˜  2  ∂u˜ ∂w˜  2  ∂v˜ ∂w˜  2 
 
Note: G = µ e 2   +   +   + +  + +  + +  
 ∂x   ∂y   ∂ z    ∂y ∂x   ∂x ∂x   ∂x ∂y 
   
TABLE 9.4 Cylindrical Differential Equation Set

∂( ρ u˜ φ) ∂(r ρ v˜ φ) ∂( ρ w˜ φ) ∂  ∂(φ)  ∂  ∂(φ)  ∂  Γφ ∂(φ) 
r + + −r  Γφ  −  rΓφ − = Sφ
∂x ∂r ∂θ ∂x  ∂x  ∂r  ∂r  ∂θ  r ∂θ 
Equation φ Γφ Sφ
Continuity 1 0 0
∂p ∂  ∂u˜  ∂  ∂v˜  ∂  ∂w˜  2 ˜
X-momentum ũ µe −r +r µ  +  rµ + µ  + rρgx − rρk
∂x ∂x  e ∂x  ∂r  e ∂x  ∂θ  e ∂x  3
∂p ∂  ∂u˜  ∂  ∂v˜  ∂  ∂w˜ w˜  2µ e ∂w˜ 2v˜ µ e 2
R-momentum ṽ µe −r +r µe  +  rµ e  + µ − − − + ρ w˜ 2 + r ρ gr − ρ k˜
∂r ∂x  ∂r  ∂r  ∂r  ∂θ  e ∂r r r ∂θ r 3
∂ρ ∂  µ ∂u˜  ∂  ∂v˜ 
− +r  e  + µ − µ e w˜ 
∂θ ∂x  r 2θ  ∂r  e ∂θ 
θ-momentum w̃ µe
∂  µ e   ∂w˜   ∂w˜ 1 ∂w˜ w˜  2
− ρ vw
˜˜ +   − 2v˜   + µ e  + −  + r ρ gθ − r ρ k̃
∂θ  r   ∂θ   ∂r r ∂θ r  3
µe
Mixture fraction f̃ 0
σf
 ˜  2  ˜  2  2

µe Cg1µ e r ∂f ∂f 1 ∂f˜   ε˜
Mixture fraction variance g̃ − +   +   +   − Cg 2 r ρ g˜
σg σg  ∂x   ∂r   r ∂θ   k˜
 
µe
Turbulent energy k̃ σk
(
r G − ρε̃ )
µe  ε˜ 
Dissipation rate ε̃
σε  k
(
 r ˜  c1 G − c2 ρε˜ )
  ∂u˜  2  ∂v˜  2  1 ∂w˜ v˜  2   ∂u˜ ∂v˜  2  1 ∂u˜ ∂w˜  2  1 ∂v˜ ∂w˜ w˜  
2
Note: G = µ e 2   +   +  +  + +  + +  + + − 2 
  ∂x   ∂r   r ∂θ r    ∂r ∂x   r ∂θ ∂x   r ∂θ ∂r r  
 

9.2.2.3 Solution Technique residual or relative error in the equation. As the solution con-
The equation set shown above is composed of several steady- verges, the residual is forced to zero and the convergence cri-
state, second-order, nonlinear, elliptic partial differential teria is satisfied. Comparison of errors from each of the seven
equations (PDEs). Each of these continuous PDEs is trans- equations is difficult because of the relative magnitude of the
formed into a discrete finite difference equation (FDEs). coefficients (Ai) for each equation. Normalization is also dif-
Examining the equation set, seven equations (mass (1), ficult due to the range of variable and source term magni-
momentum (3), turbulence (2), and conserved scalar (1)) tudes within each equation. Without comparison of the
with six unknowns (P, u, v, w, k, ε, and f) describe the turbu- convergence of each equation, it is impossible to determine
lent flow system. Typically, the momentum equations are when “overall” convergence is achieved or which equation is
solved for each velocity component, the turbulence equations slowing the convergence process.
are solved for the respective turbulence variables, and the PCGC3 uses the largest term found in each variable’s FDE
continuity equation is left for the pressure field. A key issue to normalize the respective residual. This truncation term,
in CFD is solving for the pressure gradient source terms, defined as:
found in the momentum equations, because the pressure
fields for enclosed flows are usually unknown. PCGC3 uses ψ p = Ap φ p (9.19)
variations of the SIMPLE (Semi-Implicit Method for Pres-
sure Linked Equations) algorithm to solve the equations of is guaranteed to exceed the magnitude of the other terms in
motion and continuity in a decoupled fashion, by transform- the FDE because of the requirement of diagonal dominance
ing the continuity equation into a pressure correction equa- in the coefficient matrix (satisfied by the TDMA algorithm)
tion. A detailed description of the various forms of SIMPLE and because of the manipulation of the source terms (RHS
found in PCGC3 is given by MacArthur.27 of equation). The final normalized equation error is thus
In PCGC3, all equations are cast into one standard form calculated as:
so that a single solver is required. PCGC3 uses the tri-diag-
onal algorithm to solve the FDEs for each variable along a
∑
N
line on each plane of the computational space. The variables Rφo
ψ n =1
are solved for in succession, starting with a velocity compo- R = (9.20)
∑
φ N
nent and ending with one of the turbulence variables. Because ψφ

n =1
the FDEs are solved in a decoupled fashion, only four to five
“micro-iterations” are required per variable. A complete cycle This normalization allows for the comparison of equation
through the equation set, termed a macro-iteration, resolves error from the different equations and measures the close-
the nonlinear coupling between equations to a prespecified ness of computer round-off error to equation error. The total
convergence criterion. Overall convergence typically requires equation error, Rφψ, ranges from approximately 1 to 10–nd,
between 200 and 1000 macro-iterations. where nd is the number of digits of computer accuracy.
When the equation error reaches 10–nd, computer round-off
9.2.2.4 Convergence Criteria error prevents further reductions in equation error. Having
Although PCGC3 iterates on each equation individually, the determined the machine accuracy, PCGC3 determines and
equation coupling necessitates simultaneous convergence of prints out the difference between this and the number of
the entire equation set. Various methods have been used to digits of computer accuracy, nd, for each equation and uses
measure convergence, compare convergence rates of each the term representing the greatest inaccuracy to judge when
equation, and determine when the required level of conver- a calculation is converged.
gence is obtained. Typically, the error used to track conver-
gence represents the residual for each FDE as shown: 9.2.2.5 Model Validation
The PCGC software has been extensively validated by direct
R = AE φ E + AW φ W + AN φ N + AS φ S + AT φ T
0 comparison between model predictions and experimental data
φ
for several systems.14 Fletcher 9 shows a comparison between
+ AB φ B + SU − AP φ P (9.18) mean velocity values obtained using laser Doppler velocime-
try (LDV) techniques and predictions. This comparison shows
where Apφp represents the computational node and the other reasonable agreement for a hydrogen/air diffusion flame for
Aiφi represent the neighboring nodes, Su represents the source two different flow rates. Similarly, measured values of gas-
term (RHS of equations shown above), and Rφ represents the phase concentrations of H2, H2O, and O2 agree well with

prediction. Measured RMS velocities show some disagree- to mixing effects. Conversely, the second limit, referred to as
ment with predicted values. This discrepancy illustrates the the “fast-chemistry” limit occurs when:
nonisotropic nature of the fluid mechanics, which are
assumed isotropic in the turbulence model. However, the Da → ∞ (9.23)
overall agreement between predictions and measurements
demonstrates the applicability of the PCGC approach to simu- In this case, the reaction time is very short (fast reactions)
lating high-temperature reacting flow systems such as com- relative to the mixing time. Many diffusion flames are
bustion. approximated well by the latter limit.
Given the large disparity between short reaction time scales
9.2.2.6 Modeling Basis and long mixing time scales, chemical activity may be con-
The simulation results of reacting flow systems using PCGC fined to an infinitesimally thin layer, commonly referred to
software are based on two main assumptions: as a “flamelet” or “flamesheet.” 29 This assumption allows
1. uniform heat loss from the reactor (no heat loss indicates flame chemistry to be approximated using local thermody-
adiabatic operation) namic equilibrium without significant error. Well-known
2. local gas-phase chemistry is micro-mixing-limited and com- exceptions include NOx and CO chemistry where the reaction
position is determined using thermodynamic equilibrium. time scale and the mixing time scale are of similar magnitude:
The first assumption, based on the Crocco similarity,7 is
valid for cases where thermal diffusion and mass diffusion are Da ≈ O(1) (9.24)
equal. Some knowledge relative to the total reactor heat load
and the related heat loss is required. The user must specify Here, finite-rate chemistry must be coupled with the tur-
reactor heat loss as a fraction of the total energy in the system. bulent fluid mechanics calculations. Because turbulent effects
This fraction is then extracted equally from each discrete com- must be included in the kinetic scheme, global mechanisms
putational cell in the overall simulation. Thus, this assumption are generally used to avoid solving individual transport equa-
neglects the effect of the temperature gradient that can produce tions for each specie in a detailed kinetics mechanism.19
artificially low local temperature regions while yielding appro-
priate exit temperatures.
The second assumption, generally valid for high-temper- 9.3 CFD-BASED COMBUSTION
ature combustion chemistry, suggests that the homogeneous SUBMODELS
kinetics are sufficiently fast so that gas mixing is controlling. The current state-of-the-art approaches in modeling petro-
This is commonly referred to as the “mixed-is-burnt” chemical furnaces are described in this section. This is not a
assumption. If this assumption applies, the local chemistry comprehensive discussion of all of the available models and
can be calculated from general thermodynamic calculations. algorithms available to the CFD analyst because not all of the
The validity of this assumption is determined by the relative models are commonly used in modeling furnaces. While a
reaction and mixing (convective/diffusive) time scales, as large number of algorithms and models are studied in aca-
expressed by the Damköhler number, Da: demic circles, the majority of CFD analyses of large-scale fur-
naces are done with commercial CFD packages. There are
t flow lt v ′ currently several commercial CFD packages with very similar
Da = = (9.21)
trxn lF SL modeling capabilities. This section discusses the modeling
approaches used by these codes, as well as several models
where sL is the burning velocity, lF is the reaction zone thick- currently being studied at the research level. These “under
ness, v′ is the turbulence intensity, and lt is the turbulence development” models will lead to improved combustion
length scale. Using this relationship, two physical limits have modeling capability in the future for industrial users.
been identified.28 The first, referred to as the “frozen” limit There are a large number of approximations involved in mod-
occurs when: eling combustion processes in furnaces. Even in a gas-fired
furnace, the multitude of important physics is daunting. The
Da → 0 (9.22) flow in the furnaces is turbulent flow with a very large integral
length scale (the characteristic dimension of the furnace). The
In this case, the reaction time (trxn) is much larger than the combustion chemistry in the furnace involves tens to hundreds
flow time (tflow), and kinetic effects are negligible compared of chemical species reacting with time scales from less than a

microsecond to several seconds. Radiative transport from a non- fiable. Pope32 notes that the appeal of LES in nonreacting
gray gas (the products of combustion) to the furnace walls and flows is the expectation that the small scales of turbulence are
tubes (with the process fluid flowing inside) whose emissivity universally related to the large scales. In a reacting flow, there
is temperature dependent is the primary mode of heat transfer. is no similar expectation. LES does have the advantage of
The interaction between these physical processes is of consid- resolving the large-scale structures that challenge the Favre-
erable importance. The turbulence/chemistry interaction has averaged models, but many difficult problems remain to be
been well-studied for many years, particularly for non-premixed addressed before LES will be a useful tool. Bray33 notes that
systems. More recently, the interaction between turbulence and despite the fact that LES faces current difficulties, it will be
radiative emission from a non-gray gas has been studied.30 successfully developed and will be a useful tool for the com-
The geometries of the burners used in these furnaces are bustion modeler. DNS can be categorically neglected for this
becoming increasingly complex. The dominant driver in most class of problems because the computational demands are far
burner designs is NOx reduction, and this leads to burners in excess of current computational resources.33,34
that are more and more geometrically complex. Added to the
geometric complexity is the chemical complexity. The pre- 9.3.2 Radiation Models
ferred strategy for reducing NOx emissions from gas-fired Typical petrochemical furnaces consist of a radiant section
burners is to use staged fuel systems and to use the fuel jets and a convection section. These regions are so named
to entrain large amounts of the products of combustion into because of the dominant mode of heat transfer. In the radiant
the flame zone. This means that to make a burner with lower section, refractory surface temperatures can be higher than
NOx emissions, one has to make a turbulent flame that is 2200°F (1200°C). Radiant heat is incident on the process
comparatively less stable. For the CFD analyst, modeling the tubes, both from the high-temperature surfaces and directly
stability of a flame or its lift-off height is at present a very from the flame. Accurate modeling of the heat delivered to
imposing problem. For this reason, CFD predictions of NOx the process fluid requires an accurate prediction of the radi-
emissions from ultra-low-NOx burners are typically poor. ant intensity inside the furnace. In addition, accurate predic-
However, even if the quantitative NOx predictions are poor, tion of radiation from the flame is necessary to accurately
the qualitative information from a CFD calculation can often predict emissions. For example, Barlow35 notes that the dif-
be very useful. For example, the results of a CFD analysis ferent radiation models can affect NOx predictions just as
can be used to study the entrainment of cooled furnace gases much as the different turbulence/chemistry interaction mod-
by fuel jets as well as the mixing of the fuel jets with com- els that were evaluated by him.
bustion air. When used by an analyst who has a thorough Thermal radiation transport presents a difficult problem
knowledge of what real flames do, these quantitative mea- because of the number of independent variables. The radiation
sures, in conjunction with experimentation, can be used to transport equation (RTE) describes radiation transport in
solve equipment problems. As an example, McDermott and absorbing, emitting, and scattering media. The equation is:36
Henneke31 used an axisymmetric CFD model to design turn-
ing vanes in a premixed burner. The problem being addressed ∂Iλ σ r r r
was flashback, which is very difficult to model in a CFD
study. However, by combining CFD analysis with knowledge
∂s
= κ λ Ibλ − β λ Iλ + sλ
4π ∫ I (s )Φ(s , s)dΩ
4π
η i i i (9.25)
of what conditions allow flashback, the authors were able to

design a series of turning vanes that eliminated flashback for Radiant intensity is a function of location (three coordinates
a wide range of operating conditions. in a three-dimensional problem), direction (two angular inde-
pendent variables), and wavelength (one independent variable
varying from 0 to infinity). This means that the problem of
9.3.1 Solution Algorithms radiative transport is a six-dimensional problem. A common
This section discusses the algorithms used to solve the Reynolds- approach is to remove the wavelength dependence by making
(or Favre-) averaged Navier-Stokes equations, the Reynolds- gray media approximations discussed below. The angular
(or Favre-) averaged energy and species equations, and the dependence can be treated by angular discretization, such as
radiative transfer equation. No discussion is given here of in the P-1 method or the discrete ordinates method. Methods
large eddy simulations (LES) or direct numerical simulations such as the finite-difference and finite-volume methods dis-
(DNS). LES may become a viable option for CFD modeling cussed above treat the spatial dependence. Both the P-1 and
of furnaces in the near future, but at present the increase in discrete ordinates methods approximate the angular depen-
computational cost of an LES calculation is usually not justi- dence of the equation of transfer. The Monte Carlo method

takes a much different approach. In the Monte Carlo method, as a yellow-red brightness in the flame. C2 hydrocarbons and
individual photons of radiant energy are emitted, reflected, higher have more tendency to soot, while methane does not
and absorbed by both opaque surfaces and participating media normally produce a sooty flame. Soot has a strong impact
using ray tracing algorithms. This method provides a very ele- on flame radiation. Emission from soot in flames is fre-
gant approach to treating non-gray radiation as well as the quently much larger than the gas radiation emitted by the
directional dependence of radiation. Its use is limited by its flame.36 In some applications (oil-firing, in particular), soot
computational cost. emissions from the flame are regulated by environmental
Siegel and Howell37 and Modest36 provide extensive dis- agencies. In flaring applications, smokeless (smoke results
cussion of the solution methods for radiation in participating from unoxidized soot particles leaving the flame) operation
media. These texts discuss the accuracy, computational is frequently guaranteed by the flare vendor for some range
effort, and limitations of the various models. The reader of conditions. In petrochemical applications, the gases flared
should consult these books for further discussion of these are a wide range of hydrocarbons, typically ranging in
solution methods. molecular weight from 16 to 40. These gases have compo-
nents such as ethylene and acetylene, which are known pre-
9.3.2.1 Gas Radiation Properties cursors to soot formation. Current CFD codes (limited by
Molecular gas radiation is an important mode of heat transfer physical model availability) cannot predict smoking from
in gas-fired furnaces. Radiative emission from nonluminous these large, buoyant flare fires, but current LES work in this
hydrocarbon flames is mostly due to the H2O and CO2 spe- area appears promising.
cies present in the products of combustion. Radiation from
these gases is fairly well-understood, but a rigorous treatment 9.3.2.3 Weighted Sum of Gray Gases
of this radiation requires significant computational resources. The weighted-sum-of-gray-gases (WSGG) model 37 provides
For example, Mazumder and Modest 30 considered ten radia- formulae for computing the emissivity of a gas volume as a
tive bands in modeling emission from a hydrocarbon flame. function of its temperature and partial pressures of CO2 and
This means that they solved the RTE for ten different intensi- H2O. The model assumes the gas is a mixture of radiating
ties. In a large-scale furnace calculation, such a model would gases that is transparent between the absorption bands. The
be extremely computationally demanding. WSGG model is probably the most widely used method to
Quantum mechanics postulates that molecular gases emit calculate radiation within combustion gases. Alternatives
and absorb gases only at distinct wavenumbers, called spec- include band models discussed below. The computational cost
tral lines. However, in reality, these distinct lines are broad- of radiation transport can be very high compared to the flow
ened by several mechanisms, including collision broadening, solver portion of a simulation because of the large number of
natural line broadening, and Doppler broadening. These indi- independent variables in the RTE. In practice, it is usually rea-
vidual lines are characterized by a line strength and a line sonable to lag the calculation of the RTE for a number of flow
width. These lines are caused by quantum transitions in the solver iterations, with the actual number dependent on the
vibrational or rotational state of a molecule. Frequently, vibra- solver in use and stability requirements.
tional and rotational transitions occur simultaneously, leading
to a tightly clustered array of lines around a given vibrational 9.3.2.4 Turbulence/Radiation Interaction
transition. This subject is beyond the scope of the present The turbulence/radiation interaction plays an important role in
chapter. The intent here is to illustrate the complexity of predicting the radiative emission from a flame. Unfortunately,
modeling a radiating gas. none of the available commercial products that we are aware
of attempt to model this interaction. To appreciate the signifi-
9.3.2.2 Soot cance of this issue, consider the time-averaged radiative trans-
The presence of soot in a flame can significantly increase the port equation in an absorbing/emitting media:
flame emissivity. Predicting soot formation within a flame is
very difficult because soot is formed in fuel-rich regions of a
∂Iλ
flame when the temperature is high. Models such as those of
∂s
(
= κ λ I bλ − I λ ) (9.26)
Khan and Greeves38 and Tesner et al.39 allow the prediction
of soot concentrations, but these models are very empirical
and cannot be expected to provide quantitative results. Frequently, the time-averaged emission is computed as κ λ Ibλ
Soot within a flame is caused by the combustion of hydro- ≈ κ λ Ibλ , which neglects correlations between κλ and T as well
carbons under fuel-rich conditions. Soot is visually observed as the effect of temperature fluctuations on the time-averaged

4
emission (i.e., T 4 ≠ T ). Mazumder and Modest 30 discuss the than 1, the time scale of larger turbulent eddies has become
history of the turbulence/radiation interaction. smaller than the chemical time scale. In these conditions, the
combustion process is described as a well-stirred reaction
zone. For intermediate values of Da and Ka, combustion is
9.3.3 Combustion Chemistry Models said to occur in distributed reaction zones. This term indicates
This section discusses the modeling of combustion chemistry that the turbulent flow can affect the structure of the reaction
in petrochemical applications. The focus of this section is on zone, in contrast to the flamelet regime, but the turbulent
methods for modeling the interaction of turbulence with com- mixing is not so fast that the reaction can be considered to
bustion chemistry. This is an area of intense current research, occur under well-stirred conditions.
and some of this research is briefly discussed as it pertains to
current CFD calculations as well as near-future CFD calcula- 9.3.3.2 Non-premixed Combustion
tions. There are several relatively new turbulence/chemistry
This section discusses modeling of non-premixed combus-
interaction models (such as CMC and joint-pdf transport
tion systems. It is implicitly assumed that non-premixed
models) that are not currently available for use in any of the
combustion is being discussed, but the notion of non-pre-
commercial CFD packages. One can hope that this situation
mixed combustion is an idealization. In real combustion sys-
will change soon and these models will be available for more
tems, mixing occurs simultaneously with combustion, and to
widespread use.
call the combustion process non-premixed implies that the
combustion takes place much faster than the mixing and that
9.3.3.1 Regimes of Turbulent Combustion the flame is not lifted off or near extinction at any location.
Damköhler numbers are ratios of a fluid dynamical time scale Although it is an idealization, the assumption that combus-
to a chemical time scale.40 In a turbulent flow, there are a vari- tion is non-premixed provides very useful insight into the
ety of time scales, such as the integral scale (a convective scale) combustion processes occurring in real systems.
and the Kolmogorov scale (a viscous scale). There are also a
There are a multitude of computational models for non-
variety of chemical time scales because of the many chemical
premixed (also called diffusion) flames. One of the earliest
reactions that accompany the combustion of even a simple
models to appear is the eddy-breakup model of Spalding.41
molecule such as CH4. Frequently, combustion problems are
The model of Magnussen and Hjertager 42 limits the reaction
described as being in the high Damköhler or flamelet regime.
rate according to the local mass fractions of the reactant con-
The term “flamelet” is used because of the notion that within
centrations or product concentrations. The ratio of the turbu-
a turbulent non-premixed flame, the actual combustion reac-
lent kinetic energy k to the dissipation rate ε is used as the
tions take place within small layers termed “flamelets.” These
time scale of the turbulent eddies controlling mixing. These
flamelets are so thin that they are not affected by the turbu-
models give physically reasonable predictions of species con-
lent motions within the fluid; instead, molecular diffusion
centrations in non-premixed systems, but do not consider the
effects dominate and the structure of the reaction zone is that
important effect of turbulent fluctuations on reaction rates. The
of a laminar flame (albeit a strained laminar flame).
model can be extended to consider finite-rate chemistry, but
Following Bray,33 the Damköhler number is defined as the model is a moment model, using the time-averaged tem-
tT ku L0 perature in the Arrhenius rate expression. This limitation is
Da = = where the subscript L and superscript 0 refer
t L0 εlL0 severe in light of the large temperature fluctuations observed
to an unstretched laminar flame, and the subscript T refers to in flames.
the scale of the turbulence. In cases where non-premixed com- The mixture fraction concept plays a central role in reduc-
bustion is studied, it is common to use the velocity and length ing a turbulent non-premixed flame to a mixing problem. The
scales (the laminar premixed flame speed and thickness) as mixture fraction is a conserved scalar, meaning that it is
representative of the relevant chemical scales. The Karlovitz convected and diffused by fluid motions and gradients, but it
t L0 t is neither created nor destroyed. The mixture fraction, f, rep-
number is Ka = = L where the subscript K refers to
tk0 νε resents the mass fraction of fluid at a particular location that
the Kolmogorov time scale. When the laminar flame time is originated with the fuel stream. The pure fuel stream then
less than the Kolmogorov scale (i.e., Ka < 1), the flame is will have f = 1, while the oxidant stream will have f = 0.
considered to be a laminar flame convected and stretched by In a turbulent flow, the mixture fraction f fluctuates at a
a turbulent flow. Combustion in this regime is referred to as given point with time. A probability density function (pdf)
flamelet combustion. When the Damköhler number is less for these fluctuations can be defined so that the probability

where
 f (1 − f ) − 1
< f > = 0.1, < f ‘2> = 0.1 α= f  (9.31)
 f ′2 
p( f )
< f > = 0.3, < f ‘2> = 0.1  f (1 − f ) − 1

β = (1 − f ) (9.32)
 f ′2 
< f > = 0.3, < f ‘2> = 0.4
Other pdf shapes, such as a clipped Gaussian function and a
double delta-function, are discussed in Jones and Whitelaw.44
0 0.2 0.4 0.6 0.8 1 The equilibrium chemistry assumption is poor in flames that are
f lifted or flames near extinction. Figure 9.2 shows the shape of
the β-pdf for several values of f and f ′ 2 .
FIGURE 9.2 Plot of the β-pdf for several values of f
and f ′ 2 . An alternative to using the equilibrium chemistry assump-
tion is to use the laminar flamelet model. In this model, the
relationship between the state of the mixture and the mixture
of f lying between x and (x + dx) is P(x)dx. The pdf has some fraction f is determined by a laminar diffusion flame calcu-
additional properties:43 lation. Peters 45 introduced this idea, which assumes that the
reaction length scale, LR, is much smaller than the Kolmog-
1 orov length scale, LK. Bilger 46 has criticized the classical
∫ P( f )df = 1
0
(9.27) flamelet method, claiming that for most non-premixed flames
of interest, the flamelet criterion, LR < LK, is violated. Bish
and Dahm (1995)47 discuss the concept further and attempt
1 to eliminate what they view as a key limitation of the method:
f =
∫ fP( f )df
0
(9.28) its assumption that the reaction layers are bounded by pure
fuel on one side and pure oxidizer on the other. Their SDRL
model is based on the one-dimensionality of the reaction
1 layer, but does not assume the reaction layer to be thin relative
∫(f − ) P( f )df
2
f′ 2
= f (9.29) to the dissipative scales.
0 The classical flamelet model’s assumption that the reaction
zones are bounded by pure fuel on one side and pure oxidizer
where the f notation indicates the expectation value on the other is severe in light of the NOx control strategies
(or ensemble average, equivalent to the time average in a used in practical combustion systems. NOx control is pred-
statistically stationary flow) of f, and f ′ is the turbulent fluc- icated on entraining cooled combustion products into the
tuation of f. f ′ 2 is the variance of f. reaction zone, and the proportion of these gases entrained
In CFD calculations of large-scale furnaces with non- varies along the length of the flame. The effects of this flue
premixed burners, the most common combustion model used gas entrainment are to reduce flame temperatures and dilute
is the assumed-pdf model with equilibrium chemistry. In this the reactants. Both of these effects are effective in reducing
model, the shape of the pdf of f is assumed. The β-pdf is a NOx formation.
commonly used function that describes the probability of
Research of models of non-premixed combustion continues
finding the instantaneous fluid to have a specific mixture
at a fervent pace. Pope’s 32 joint pdf methods appear promising
fraction. The β-function is given by:
because they have the ability to treat finite-rate kinetics and
eliminate the closure problems. Bilger’s 48 conditional
(1 − f )
α −1 β −1
f moment closure (CMC) method is also a promising model
P( f ) = 1 (9.30) for non-premixed combustion modeling. Both of these mod-
∫ (1 − f )
α −1 β −1
f d f els are applicable to premixed combustion as well.33 These
0 models are still subjects of active research and academic

debate and are not implemented in any of the commercial (selective catalytic reduction) and SNCR (selective noncata-
packages of which these authors are aware. lytic reduction) to deal with NOx in the stack. Sulfur scrub-
bers are used to reduce SOx levels after the combustion
9.3.3.3 Premixed Combustion process.
Most petrochemical applications use non-premixed combus- A recent paper by Barlow et al.35 evaluated NOx predic-
tion because of safety issues in premixed combustion. There tions using two different models for the turbulence/ chemistry
are some important exceptions to this statement, however. interaction: the probability density function (pdf) model of
One important class of premixed burners in the petrochemi- Pope (see Pope,32 for example) and the conditional moment
cal industry are venturi-based radiant wall burners. These closure (CMC) model of Bilger.48 The pdf model here is not
burners use high-pressure fuel to educt combustion air from the assumed-pdf discussed above. Instead, the method used
the ambient environment. The fuel and combustion air are solves for the transport and production of the scalar joint pdf
then mixed in a tube prior to the combustion zone. and is extremely computationally expensive because a Monte
Turbulent premixed flames have proven to be much more Carlo solution algorithm must be used. The particularly inter-
difficult to model than their non-premixed counterparts.32 In esting thing about this article is the comment in the introduc-
a turbulent, mixing-limited, non-premixed flame, the flame tion that “a realistic target for agreement between experiment
structure is governed by turbulent mixing, a reasonably well- and prediction might be ±20 to ±30%.” The article goes on
understood phenomenon. The ideal turbulent premixed flame to discuss how sensitive NOx predictions are to the radiation
consists of a flame sheet propagating at some flame speed with model used. The flame studied in this paper is a simple diluted
respect to the fluid around it, which is itself undergoing tur- hydrogen jet flame. If the most sophisticated turbu-
bulent motions. The consequence of superposing flame prop- lence/chemistry models currently under research applied to a
agation and turbulent fluid motions is that premixed flame very simple flame in a very simple geometry can only be
modeling is much more challenging than modeling non-pre- expected to yield an accuracy of ±30%, then how accurately
mixed flames.34 For this reason, most commercial CFD codes can one realistically expect to predict NOx emissions in more
only include limited support for premixed flame modeling. complex flames?
The model of Magnussen and Hjertager 42 can be used to
simulate a premixed flame. The model is unsatisfactory in 9.3.5 Turbulence Models
many ways, however. It has no means of modeling the effect
A turbulent flow is a flow with a wide range of temporal and
of temperature fluctuations on the reaction rate and no descrip-
length scales. Figure 9.3 is an example of a typical point mea-
tion of the turbulent flame as an ensemble of premixed flame-
surement (e.g., pressure or velocity) within a turbulent flow.
lets.
Within a turbulent flow, the quantities of interest such as pres-
A significant limitation of many of the flamelet models for
sure and velocity fluctuate in an apparently random fashion.
premixed combustion (see, e.g., Warnatz et al.34) is that they
Analysis reveals that these quantities are not truly random.43
assume that the combustion process is adiabatic. In operating
Information revealed by spectral analysis of point measure-
furnaces, heat losses from the flame to the load are an integral
ments reveals that there are ranges of temporal and length
part of the process. The inability to adequately model pre-
scales that contain significant energy (the large or integral
mixed flames is a significant limitation. Pdf methods such as
scales) and smaller scales where this turbulent energy is dissi-
those discussed by Pope32 may allow improved simulations
pated by viscous processes. The energy cascade is the mecha-
in the future. In addition, it may be possible to include heat
nism by which energy is moved from the large scales to the
losses in the flamelet models of premixed combustion.
small scales. For more information on the physics of turbulent
flows, the reader should refer to Libby.43
9.3.4 Pollutant Chemistry Models Prediction of turbulent flow from the Reynolds- or Favre-
Pollutant emissions are among the most important drivers in averaged conservation equations requires closure approxima-
the petrochemical industry, especially in the United States tions. This is because the time-averaged conservation equa-
(see Chapter 6). The U.S. EPA allowed levels of NOx and tions contain terms that are not known. In the case of the
SOx emissions from petrochemical plants and refineries con- momentum equations, the time-averaging of the convection
tinue to decrease. To respond to this challenge, burner manu- terms leads to the following Reynolds stresses:
facturers strive to develop burners that produce less and less
emissions. In addition, furnace manufacturers and other ven-
dors develop post-combustion technologies such as SCR ρu ′ 2 , ρv ′ 2 , ρw ′ 2 , ρu ′v ′, ρu ′w ′, ρv ′w ′

9.4 SOLUTION METHODOLGY

Measured quantity in a turbulent flow
There are many schemes used to discretize the partial differ-

ential equations of fluid flows onto different types of meshes.
Because the primary focus of this chapter is applied CFD
where mesh types, by necessity, include tetrahedra, the two
important discretization schemes are the finite-volume
method and the finite-element method. The finite-volume
Time-averaged value method is clearly the method of choice in the industry today
for large-scale computations of turbulent flows. The dominant
software products commercially available for these problems
almost exclusively use the finite-volume method. There are
Time occasions when other methods, such as the finite-difference
method, are used. Most advanced combustion models are first
FIGURE 9.3 Point measurement of scalar in a turbulent implemented in academic CFD codes, which, as mentioned in
flow.
the introduction, are rarely intended to model complex geom-
etry. For this reason, industrial CFD analysts rarely have
Closure approximations are required to solve the Reynolds- access to advanced combustion models.
averaged conservation equations.
The workhorse turbulence model used in furnace simula- 9.4.1 Problem Setup: Preprocessing
tions is the k-ε model.24 The popularity of this model can be The preprocessing phase of a problem includes all the steps
ascribed to its relative simplicity (compared to a Reynolds from the initial problem definition through the beginning of
stress model, for example) and its good performance in a computations. In typical problems, this includes geometry
variety of engineering flows. Its weaknesses include its per- creation, mesh generation, model selection, fluid property
specification, and enabling and setting up the models (such as
formance in unconfined flows, in rotating and swirling flows,
k-ε for turbulence).
and in flows with large strains, such as curved boundary layers.
The Reynolds stress model (RSM) addresses some of these Problem definition is critical. At this phase, the scope of
performance issues. RSM is much more computationally the geometry to be studied should be considered. In many
cases, it is difficult to determine where to place the outside
demanding because it involves seven extra partial differential
boundaries of a CFD model. Flow condition must be known
equations rather than the two of the k-ε model. However, in a
at inlets. Thus, for example, putting a flow inlet just down-
typical combustion calculation, the number of PDEs solved is
stream of an elbow would probably be a poor choice because
typically quite large, so adding five more can be easily justified it would be difficult to know the velocity and pressure profiles
if the quality of the predictions improve. at such a location. This issue is particularly important if heat
A number of variants of the classical k-ε model exist. The transfer is to be considered. Thermal boundary conditions are
classical k-ε model uses a single eddy viscosity in all direc- typically difficult to specify, requiring considerable physical
insight into a problem.
tions. The nonlinear k-ε model by Speziale49 addresses this
assumption, which is known to be poor even in relatively It is also important to consider the capabilities of the soft-
simple flows. Another development in k-ε modeling is the ware and computer hardware to be used when specifying a
Renormalization Group (RNG) k-ε model of Yakhot et al.50 problem. For example, if the software’s only turbulence model
is the k-ε model, then studying a highly swirling flow (where
Its performance in complex flows has been promising, so
k-ε is known to perform poorly) may generate useless results.
much so that several of the commercial CFD code vendors
On the other hand, if one is aware of this limitation and recog-
have implemented the RNG k-ε model. The Realizable k-ε nizes that the turbulence model will not accurately predict the
model51 represents yet another variant recently introduced. decay of the swirl, a conscious decision can be made to neglect
The advantages and limitations of these turbulence models the portions of the solution that are expected to be poor and
are discussed in more detail in Veersteeg and Malalasekera.52 only use the results that are expected to be meaningful.

9.4.1.1 Complex Geometry

The capability of a CFD package to treat complex geome-
tries is an important consideration for industrial applica-
tions. The geometries encountered in low emissions burners
frequently employ complicated shapes and jet angles. The
purpose of these geometries is to precisely control when and
where the fuel is oxidized. These combustion control strate-
gies are critical to the performance of the equipment. CFD
models must be able to accurately capture the effect of these
complex geometries in order to be useful. This means, as a
practical matter, that cell types other than hexahedra are
required. All current-generation commercial codes are com-
patible with a variety of cell types, including hexahedra,
prisms, pyramids, and tetrahedra. Figure 9.4 shows a ren-
dered view of a CFD model of a hearth burner. The burner
shown in Figure 9.4 is vertically fired, and the view shown is FIGURE 9.4 Rendered view of a CFD model of a John
looking down at the burner from above. There are four gas Zink Co. burner. This view illustrates the complex geometry
tips, two in the primary combustion zone (inside the tile) and that necessitates a variety of cell types. This mesh consists of
two firing secondary fuel (these tips are sitting on the tile). hexahedral, pyramidal, and tetrahedral cell types. (Courtesy
Each primary tip has five small orifices firing fuel in differ- of John Zink Co.)
ent directions, as shown in Figure 9.5. The orifice diameters
range from 0.0625 in. (1.59 mm) to about 0.25 in. (6.4 mm).
Each secondary tip has three fuel orifices of similar size. The vergence problems are encountered. Normally, all that is
figure illustrates the necessity of a CFD package to treat required of the analyst is to observe the progress of the CFD
complex geometry to accurately model the performance of code toward convergence and perhaps adjust under-relax-
an industrial burner. ation factors and adapt the grid. It is always the stated goal to
Generating a computational mesh for these geometries is a obtain a solution that is grid-independent, but in practice it
well-known bottleneck in CFD analysis. Mesh generation can usually is too time-consuming to refine the mesh such that
consume well over half of the time budgeted for a CFD project. the obtained solution can be proven grid-independent.
Improvements in mesh generation technology greatly benefit
industrial CFD users as they allow more and more of the actual 9.4.3 Analysis of Results: Post-processing
geometry to be included in the CFD model. In addition, mesh
generation improvements frequently simplify the process of A typical CFD simulation provides on the order of 106 to 108
modifying an existing geometry. Making geometric modifica- discrete numerical outputs. For example, a simulation with
tions to a geometry after the initial meshing can be nearly as 500,000 nodes and 11 variables per node (pressure, density,
time-consuming as generating the initial mesh. three velocity components, k, ε, temperature, mixture fraction,
variance of mixture fraction, and irradiation) would generate
New combustion and turbulence models are frequently
5,500,000 numbers. If the various chemical species are con-
developed only for simple Cartesian grids. Only much later,
sidered as well as the detailed results of a discrete ordinates
after considerable proof of concept in the simple geometries,
model, the number of variables per node could easily exceed
are these models adapted for use on mesh types used in indus-
50, leading to 25,000,000 numerical results. The generation of
trial analysis. In the present authors’ opinions, the ability to
x-y plots (e.g., temperature vs. position along the burner cen-
treat complex geometry is the main reason that industries turn
terline), contour plots, velocity vector plots, streamline plots,
to commercial CFD vendors instead of using codes developed
and combinations and animations of these outputs are neces-
at national laboratories and universities.
sary for the analyst to understand the results of a simulation.
The production of these different sorts of outputs becomes
9.4.2 Solution Convergence very important in communicating the results of a simulation.
After generating the mesh and setting up the problem for This is especially true when the intended audience is not com-
solution, the calculations begin. This phase of the CFD anal- posed of CFD specialists. Current post-processing packages
ysis does not usually require much effort unless severe con- have the ability to add lighting to a model, which makes the

FIGURE 9.5 Close-up view of primary tip. This view reveals the five fuel jets (indicated by the arrows on the image)
issuing from the primary tip.
FIGURE 9.6 Rendered view inside an ethylene pyrolysis furnace showing flow patterns near the premixed radiant wall
burners. (Courtesy of John Zink Co.)

images more realistic to the viewer. Figure 9.6 shows an

example of using the rendering capabilities of a CFD package
to generate an image with photo-realistic qualities. Images
such as Figure 9.6 can take anywhere from several seconds to
several minutes for current generation scientific workstations
to render, depending on the number of lights applied, the
number of surfaces in the scene, and the complexity of these
surfaces. High-performance virtual reality environments must
be able to regenerate these scenes many times per second.
In addition to still images, animations can be effectively
used to illustrate CFD results. Animated velocity vectors
and streamlines accurately illustrate the path of fluid flow
in internal and external flow problems. Sweeping planes
showing either velocity vectors or filled contour maps of a
scalar result can quickly present information about an entire
three-dimensional simulation.
Generating effective presentations, including still images
and animations, is a time-consuming task. Creating a suitable
image to make a specific argument frequently requires the
analyst to look at and reject a large number of candidate images.
It also requires significant expertise from the CFD analyst. It
is certainly true that CFD results can be misinterpreted or
misapplied to lead to an incorrect conclusion. In addition, in FIGURE 9.7 CFD model of an ethylene pyrolysis fur-
an industrial setting, the audience will frequently not have the nace. There are six burners shown in each row at the bottom
expertise required to assess the quality of a simulation. of the furnace, and the tubes are approximately 35 feet long.
The endwalls are not shown in this image.
9.5 APPLICATIONS: CASE STUDIES trates this geometry. In the figure, the process fluid tubes
This section describes several applications of CFD in the extend from the floor of the furnace to the roof of the radiant
petrochemical industry. CFD can address a wide variety of section. In the image, only the radiant section is shown
problems in this industry. The applications discussed here because the radiant section is where the combustion occurs.
relate to fired heaters and incinerators. Many other applica- In a production furnace, the products of combustion would
tions (e.g., flare systems) exist in petrochemical plants where leave the radiant section and enter a convection section where
CFD analysis is valuable. heat is recovered from the products of combustion.
Figure 9.4 shows a view of the burner geometry. The burner
9.5.1 Case 1: Ethylene Pyrolysis Furnace is a staged-fuel gas burner. This example illustrates the dis-
Ethylene pyrolysis furnaces produce ethylene and propylene parity in scales in a furnace analysis. The furnace has a height
from feedstock containing ethane, propane, butane, and of approximately 30 ft (9 m), while the fuel orifices can be
hydrocarbons including naphtha. The process entails rapidly as small as 0.0625 in. (1.59 mm) in diameter. The ratio from
heating the feedstock for a short time (less than 1 second is the largest dimension to the smallest is then greater than 5000.
typical) to a temperature of about 1600°F (870°C). The feed In this example, a nonconformal mesh interface was used to
gases are then rapidly cooled and subjected to a number of reduce the cell requirements.
separation processes. The CFD model of the ethylene pyrolysis furnace includes
This section focuses on the modeling of the pyrolysis fur- detailed information about all of the fuel jets in the burner.
nace. Typical pyrolysis furnaces are approximately 10 ft (3 m) In this particular burner, there are five fuel jets on each of the
wide, 30 ft (9 m) long, and 40 ft (12 m) tall. There are two two primary tips (Figure 9.5) and four fuel jets on each
rows of “flat flame” burners that directly fire onto the walls secondary tip.
of the furnace. These fired walls then radiate heat to the Figure 9.8 shows the predictions of heat flux to the process
process tubes in the center of the furnace. Figure 9.6 illus- tubes as a function of height above the furnace floor. These

0.8
Height (normalized)
0.6
0.4
0.2
0
0 0.25 0.5 0.75 1
Heat flux (normalized)
FIGURE 9.8 Plot showing heat flux to the process tubes in the modeled ethylene furnace as a function of height above
the furnace floor.
heat flux profiles drive the design of modern ethylene pyrol- slice of pie. The images shown here are created by rotating
ysis furnaces. CFD is being used in these designs more and the results about the vertical axis of the furnace.
more as the results of the model become better validated.
The combustion model used in these calculations is an
These results have not been validated, and it seems unlikely
assumed pdf of mixture fraction. Because heat transfer to
that such data will become available, given the difficulty of
the tubes and furnace temperature are known to be impor-
acquiring data in operating furnaces. Availability of data is a
tant, a nonadiabatic mixture fraction table was constructed.
significant limitation in further use of CFD in petrochemical
The independent variables in the lookup table are mixture
applications, as discussed in the introduction.
fraction, variance of mixture fraction, and enthalpy. Radia-
tion was modeled using the discrete ordinates model with
9.5.2 Case 2: Xylene Reboiler 32 ordinates. All solid surfaces were assumed to be radia-
This study involves an operating furnace in a refinery. The tively black. Gas radiation properties were computed using
problem observed in the furnace was that the flames from the the weighted-sum-of-gray-gases method.
ultra-low-NOx burners were very long and had the potential Figure 9.10 shows a CFD simulation of the burners as they
to damage process tubes in the top of the furnace. The were originally installed. The figure shows an iso-surface of
authors have observed this phenomena in several vertical/ OH, which is a good indicator of flame shape in this case.
cylindrical furnaces with ultra-low-NOx burners. The prob- The results reveal that the flames from adjacent burners merge
lem is related to the flow pattern within the furnace as it does together to produce a single long flame, which is confirmed
not allow complete mixing of the combustion air with the by observations of the operating furnace. This burner has two
fuel, but rather distorts the flame prior to burnout. primary fuel tips that fire fuel inside the tile and four second-
The geometry of the vertical cylindrical furnace is shown ary fuel tips. The solution to this flame interaction problem
in Figure 9.9. The small wall around the burners is a reed was to change the burner so that only three of the secondary
wall and is used to heat the cold flue gases coming from the tips actually fired. The CFD results for that configuration are
tubes. The periodicity of the furnace was used to simplify the shown in Figure 9.11. This solution was implemented and
model. The computational model of the vertical/cylindrical tested in the operating furnace and found to yield qualitatively
heater consisted of only one burner with periodic boundary the same result: the flames became distinct and burned out at
conditions applied. This model has the shape of a very tall the appropriate height.

FIGURE 9.9 Geometry of a xylene reboiler. This view shows half (sliced vertically) of the furnace. This view shows only
three of the six burners at the bottom of the image.
9.5.3 Case 3: Sulfur Recovery Reaction and density at any location in the domain as a function of
mean mixture fraction, mixture fraction variance, and
Furnace
enthalpy. Radiation heat transfer was not considered.
This case study considers incineration of an acid gas to pro- Figure 9.12 shows the geometry of the reaction furnace.
duce atomic sulfur. The reaction furnace is part of a Klaus The exterior of the burner is shown in the lower left corner
process for sulfur recovery. The composition of the acid gas of the figure. The furnace is approximately 5 m (16 ft) in
is given in Table 9.5. During the course of the study, the diameter and 16 m (52 ft) in length. It is operated at about
burner geometry was modified in order to shorten the flame 60 kPa of positive pressure.
and create better mixing within the reaction furnace. Figure 9.13 shows the geometry of the burner from the
In the present study, the “realizable k-ε” turbulence model furnace looking at the burner throat. The green swirl vanes
is used to simulate the effects of turbulence on transport swirl the combustion air, while the acid gas is carried in the
within the domain. The combustion process in this study is light blue tube and swirled in the opposite direction by the
modeled using the assumed pdf (probability density function) red swirl vanes. The initial burner geometry did not have the
of the mixture fraction model. In this model, a transport red acid gas swirl vanes or the yellow bluff body in the acid
equation for a conserved scalar, called the mixture fraction, gas passageway.
is solved. The effect of turbulence on the chemistry is simu- The simulations predict all the species concentrations
lated by solving a transport equation for the variance of mix- throughout the burner and furnace. Figure 9.14 shows the pre-
ture fraction. An assumed form for the pdf (a beta-pdf, which dicted O2 mass fractions in the furnace. The plot shows a top-
is a common choice in combustion simulations) allows for down view of the furnace with the O2 mass fractions contoured
the creation of a lookup table by assuming that chemical at the mid-plane. This figure shows that the oxygen does not
equilibrium exists. The lookup table gives the composition penetrate through the combustion zone, but is consumed near

FIGURE 9.10 This view shows half of the furnace with unmodified burners. The “blob” in the furnace is the 50-ppm OH
mole fraction iso-surface. This surface is colored according to its temperature (°F).
FIGURE 9.11 This view shows half of the furnace with the modified burners firing. The 50-ppm OH mole fraction iso-
surface is shown as an indicator of the flame shape. This surface is colored according to its temperature (°F).

the burner. The asymmetry observed is due to the swirling flow. predicted HCl, Cl2, O2, Cl, H outlet concentrations and average
The swirling flow creates a swirling flame in the furnace. exit temperature for each case were recorded and evaluated.
Figure 9.15 shows the same view of the furnace, only the Although performing actual test burns for the cases iden-
mid-plane is colored according to the mole fraction of H2S. tified during this study would be prohibitively expensive and
Figures 9.16 and 9.17 show the stoichiometric iso-surfaces for time-consuming, the CFD-based incineration model was able
the initial and final burner design, respectively. The initial to assess the impact that various operating conditions might
design did a poor job of mixing the acid gas and the combustion have on HCl/Cl2 products in the effluent gas. From these
air. This resulted in a long corkscrewing flame that did not
completely burn out, even by the end of the reaction furnace. TABLE 9.5 Composition of Acid Gas
Used in CFD Study
Figure 9.18 shows a close-up view of the temperature results
Mole
near the burner quarl. Temperature contours in the mid-plane Component (%)
of the burner are also shown, clearly showing the reaction and
N2 0.005
mixing regions. The figure also shows velocity vectors, which CH4 0.194
reveal the swirl both in the combustion air and acid gas. CO2 17.981
C2H6 0.035
Figure 9.19 shows temperature profiles exiting the reaction H2S 75.223
furnace for the initial and final design. The figure shows that COS 0.001
H2O 6.500
the final design produces much better temperature uniformity
C3H8 0.009
exiting the furnace. In this case study, uniformity of the exit- C4H10 0.003
ing temperature profile was critical because this furnace had
a waste heat recovery boiler directly downstream of the reac-
tion furnace. Nonuniformity in the exiting temperature profile
would have produced significant deterioration of the boiler
tube metal. simulations, the estimated range of expected HCl and Cl2
production was:
9.5.4 Case 4: Incineration of Chlorinated
Expected Cl2 concentration range: 0.01–221 ppmv
Hydrocarbons
Research performed by VanDell and co-workers53–55 and by Expected HCl concentration range: 3.9–6.4 mol%
workers at other research laboratories (Choudhry et al.;56
Having performed the matrix of incineration simulations,
Shaub and Tsang;57 Graham et al.;58 Senkan;59 Taylor and
two cases were identified as representative of the limiting
Dellinger;60 Altwicker et al.;61 Young and Voorhees 62) have
scenarios for HCl/Cl2 production. To better understand the
investigated the chemical processes leading to products of
causes for the predicted dramatic impact on Cl2 production
incomplete combustion (PICs) formation. Although earlier
rates and on exit gas temperature, these cases were further
work has identified specific mechanisms leading to PIC for-
investigated. One advantage of the CFD-based incineration
mation, the quantity of PICs formed depends greatly on local
model is its ability to generate local profiles of velocity,
process conditions.63 Thus, developing and implementing a
temperature, and species (e.g., CH4, CO, HCl, and Cl2). With
methodology to predict local conditions inside a thermal oxi-
these profiles, results from the limiting cases were closely
dizer may significantly enhance the ability to predict PIC
examined to better understand the differences between each.
formation during incineration. This example describes a
study where the PCGC code was applied to a thermal oxi-
dizer to study the formation of HCl/Cl2 resulting from the 9.5.4.1 Excess Oxygen Condition
combustion of several RCl feed streams. The first case considered represented an excess oxygen sce-
Given the necessary inputs to the CFD model (e.g., reactor nario. Important input data for this case are shown in Table 9.6.
geometry (see Figure 9.20), inlet flowrates and compositions, Both the axial velocity and local gas temperature are shown
boundary conditions, etc.), a base case was established. Next, first (Figure 9.21(a) and (b)). A maximum velocity of nearly
several separate simulations were performed for various com- 60 m/s is predicted near the reactor entrance. This is likely
binations of the feed stream flow rates. Each case represented caused by the temperature driven gas expansion associated
a combination of the nominal and/or maximum flow rate of with combustion (Figure 9.21). A weak recirculation zone is
fuel gas, of combustion air, and of organic feed streams. The predicted near the reactor wall in the quarl section (lower left-

FIGURE 9.12 Exterior geometry of furnace included in model. The surface mesh is also shown.
FIGURE 9.13 Burner geometry. The acid swirl vanes are shown in red; the air swirl vanes are shown in green; and the
start-up fuel tip is shown in purple.

FIGURE 9.14 Oxygen mass fractions viewed from the above the furnace. The contour scale is logarithmic. The mass
fractions are contoured on the mid-plane of the furnace.
FIGURE 9.15 H2S mole fractions contoured on the mid-plane of the furnace.

FIGURE 9.16 Stoichiometric iso-surface colored by temperature (°C) for the initial burner design.
FIGURE 9.17 Stoichiometric iso-surface colored by temperature (°C) for the final burner design.

FIGURE 9.18 Mid-plane of geometry colored by temperature (°C). This view shows the burner quarl and the mixing
regions of acid gas and air.
FIGURE 9.19 Temperature profiles (°C) exiting the reaction furnace for the initial (left) and final (right) burner geometries.

FIGURE 9.20 Geometric information describing the thermal oxidizer examined during this study.
TABLE 9.6 Limiting Cases Considered During the quarl region. This may be caused by the recirculation of
RCl Combustion Study the cooler gas fed with the secondary feed stream. Also, the
Excess Oxygen Case abnormally low prediction for gas temperature may be a result
Organic feed (g/s): 390 Inlet temperature (K): 298 of using the uniform reactor heat loss. Finally, a second high-
Combustion air feed (g/s): 1955 Swirl number (–)a: 0.313 temperature region (>1600°C or 2900°F) is predicted near the
Fuel gas feed rate (g/s): 1.4 Heat loss (%): 35%
reactor exit. This is caused by the combustion of remaining
Stoichimetric Case fuel (organic vents) and by the CO oxidation reaction that
Organic feed rate (g/s): 390 Inlet temperature (K): 298 occurs in this portion of the reactor. CO formation and oxida-
Fuel gas feed rate (g/s): 1987 Swirl number (–)a: 0.313 tion (CO2 formation) are shown in Figure 9.20(b). The spatial
Fuel gas feed rate (g/s): 69.4 Heat loss (%): 35%
nature of these predictions is illustrated by the high CO levels
a The swirl number is a measure of tangential velocity in the secondary inlet near the reactor centerline (>4000 ppmv) that decreases toward
stream. (–), time-averaged value.
the reactor walls to essentially zero.
Finally, predicted values of HCl and Cl2 concentrations
hand section of plot). Toward the reactor exit, the gas flow is are shown in Figure 9.23(a) and (b). Figure 9.23(a) clearly
fully developed with an exit velocity of about 15 m/s (49 ft/s). shows the localized nature of the HCl/Cl2 chemistry in the
The predicted local gas temperature is shown in Figure combustion zone. The maximum predicted HCl concentra-
9.21(b). The quarl region, clearly shown in this plot, has a wall tion (20.6 mol%) is located early in the reactor (high-tem-
temperature of 1000°C (1800°F), which is a preset boundary perature region), compared to a predicted exit HCl
condition. A high-temperature envelope (>1000°C or 1800°F) concentration of 5.3 mol%. Also, the maximum Cl2 level
is predicted near the reactor entrance, associated with the initial (3600 ppmv) occurs just beyond the reactor quarl wall (low-
combustion zone. Methane is consumed in this region (see temperature region), compared to an exit Cl2 concentration
Figure 9.22(a)). A cooler region exists near the reactor wall in of 75 ppmv. This indicates how dramatically the local con-

FIGURE 9.21 Predicted centerline profiles for excess air case: (a) axial velocity (m/s), and (b) gas temperature (K) for
the furnace section of the thermal oxidizer shown in Figure 9.20. Two distinct combustion zones are illustrated, with an exit
temperature of about 1600 K (2400°F).
ditions affect the HCl/Cl2 levels. This indicates that those quarl section. The flame also expands to the reactor wall and
process variables affecting local regions of the reactor can has a maximum temperature of approximately 1450°C
be used to optimize emissions levels. (2640°F). The low-temperature zone (~400°C or 750°F) in the
quarl section of the reactor and the weak recirculating flow
9.5.4.2 Stoichiometric Oxygen Condition zone (~ –1 m/s or –3 ft/s) from the earlier case have also
The second case considered here represents an overall sto- changed. The gas temperature has increased (>1200°C or
ichiometric condition inside the reactor. Predictions from this 2200°F), as has the recirculating velocity (~ –5 m/s or –16 ft/s).
case indicated a much lower Cl2 emission and a lower exit The expansion of the high-velocity region near the reactor
temperature. Therefore, this case was carefully analyzed to entrance, the stronger recirculation zone in the quarl region,
understand the reasons for the apparent difference. Important and the increased gas temperature in the quarl region appear
input data for this case are also shown in Table 9.6. to correlate with the relative amounts of natural gas and organic
Although the axial velocity profiles for this case are similar feeds considered in the respective cases. Two factors can help
to those of the first case, there are some interesting differences. explain the different results from these cases.
First, the velocity region near the reactor inlet is higher than First, while this case represents a near-stoichiometric reac-
before, and the recirculation zone near the wall in the quarl tant mixture, the previous case represents a reactant mixture
region is larger than before (see Figure 9.24(a)). Both differ- with excess air. Examining Figure 9.25(b), the CO oxidation
ences are caused by dissimilar temperature profiles throughout that occurs midway down the reactor (due to the excess oxy-
the reactor (see Figure 9.24(b)). First, the early centerline gas gen and turbulent mixing) is not observed here (see Figure
temperature appears to be about the same (~950°C or 1740°F) 9.25(b)). Thus, higher exit CO levels (>8000 ppmv) are pre-
as before. Instead of two distinct high-temperature zones (near dicted, which results in less energy release from the exother-
the entrance and near the exit), in this case a single flame zone mic oxidation reaction of CO (∆Hr = –282 KJ/mol), which
extends from the centerline reactor entrance to just beyond the leads to a lower exit gas temperature (1398°C or 2548°F).

FIGURE 9.22 Predicted centerline profiles for excess air case: (a) methane concentration (ppmv) and (b) carbon monoxide
concentration (ppmv) for the furnace section of the thermal oxidizer shown in Figure 9.20. These predictions depict the CO
formation and oxidation zones common to most combustion processes.
206000 76000
178000 146000
106000
70000
68000
50000 58000
34000
20000 48000
10000 42000
0 2000
HCl concentration profile (ppmv)
100
200
600
2300 400
600 800
2400
1300 1300
2500 3200 2000
3600
Cl2 concentration profile (ppmv)
FIGURE 9.23 Predicted centerline profiles for excess air case: (a) HCl concentration (ppmv) and (b) Cl2 concentration
(ppmv) for the furnace section of the thermal oxidizer shown in Figure 9.20. The predicted maximum Cl2 concentration, nearly
3200 ppmv, occurs in the cooler reactor regions, while an exit Cl2 concentration of about 100 ppmv is predicted.

FIGURE 9.24 Predicted centerline profiles for stoichiometric case: (a) axial velocity (m/s), and (b) gas temperature (K)
for the furnace section of the thermal oxidizer shown in Figure 9.20. A single combustion zone with the local maximum
temperature of 1450 K (2150°F) and an exit temperature of about 1350 K (1970°F).
Another possible cause for the different temperature pro- 1. HCl is favored over Cl2 at higher temperatures
files might be related to how and where the organic vents are 2. Lower O2 concentrations favor Cl2
burned. In the first case, the organic vents appear to be burned
after the methane is consumed. This would lead to two reac- For the initial case, the early maximum of Cl2 can also be due
tion zones: one where fuel gas is burned (early flame zone), to poor mixing of O2 with the fuel and the accompanying low
and one where organic vents ignite, resulting in a secondary gas temperatures (see Figure 9.21(b)). Similarly, for the present
flame. These two high-temperature regions, observed in case, the global maximum is in the same region, but now the
Figure 9.21(b), would lead to a higher exit temperature. In effect of higher gas temperature (favors HCl formation) results
either case, the relative amounts of fuel gas and oxidizer are in significantly less Cl2 formation. Thus, both the tempera-
critical to the predicted combustion characteristics inside the ture effect and the oxygen effect are important.
reactor. More importantly, they dramatically affect the
This prediction is most interesting when considering the
HCl/Cl2 chemistry in the reactor, as seen in Figure 9.25(a)
slight increase in HCl production accompanied by the dra-
and (b).
matic decrease in Cl2 production. In an attempt to validate this
In both cases, the predicted exit HCl concentration is predicted behavior, the two conditions were reproduced in the
greater than 5 mol%. However, the predicted exit Cl2 concen- field by adjusting the fuel gas and the organic feed rates
tration in Figure 9.26(b) is nearly 2 orders of magnitude less accordingly. The flame inside the thermal oxidizer was visu-
than that for the initial case. The same general trends show ally monitored along with the exit gas temperature during the
up in both cases: maximum Cl2 concentrations near the outer two tests. For the high RCl feed rate/low fuel-gas feed rate
wall just past the quarl section that is reduced to uniform exit scenario, the flame appeared to nearly fill the entire combus-
concentrations toward the reactor exit. Two factors explain tion zone of the thermal oxidizer. As the fuel gas was increased
the significant differences in the HCl/Cl2 concentrations for while holding the organic feed rate constant, the visible flame
the different cases: front appeared to retreat toward the front of the burner. Also,

FIGURE 9.25 Predicted centerline profiles for stoichiometric case: (a) methane concentration (ppmv), and (b) carbon
monoxide concentration (ppmv) for the furnace section of the thermal oxidizer shown in Figure 9.19. Here, the post-flame CO
oxidation zone, shown in the first prediction, is not present; this results in a predicted exit CO concentration of 9000 ppmv.
HCl concentration profile (ppmv)
195000 175000 150000 100000 70000

55000
25000
50000
20000 35000
5000
0.3
1.5 0.9
3.0 0.6 0.3
0.9
0.3 3.6
3.0
1.5 5.4 2.7
1.5 0.3
0.3 6.9
Cl2 concentration profile (ppmv)
FIGURE 9.26 Predicted centerline profiles for stoichiometric case: (a) HCl concentration (ppmv), and (b) Cl2 concentration
(ppmv) for the furnace section of the thermal oxidizer shown in Figure 9.20. Dramatically less Cl2 formation is predicted (local
maximum of 7 ppmv and exit concentrations less than 1 ppmv) in this case due to excess H+ radical present from the increased
fuel gas.

the exit temperature decreased by nearly 200°C (400°F) during

this test. Although this is only a limited amount of data, it
provides some degree of validation of the predictions.
9.5.5 Case 5: Venturi Eductor Optimization

Natural draft, premixed, radiant wall burners use a venturi
to educt air and mix it with the fuel, leading to a combusti-
ble mixture which will be burned in a furnace. This exam-
ple illustrates the use of CFD in optimizing the performance
of venturis.
New burner design technologies use the motive energy of
fuel gas injection to entrain flue gas for the purpose of diluting
the combustible mixture to reduce NOx emissions. Using an
eductor, these designs entrain flue gas from above the con-
vection section of a furnace, as shown in Figure 9.27. A large
pressure drop through the upstream and downstream piping FIGURE 9.27 Illustration showing entrainment of flue
of the eductor system can create a recirculation pattern in the gas using the motive energy of the fuel gas.
eductor throat. This re-circulation results in a reduction of the
flue gas entrainment rate. Semi-empirical models, based on
the conservation of mass, momentum and energy, have been single most important improvement in the CFD analysis of
used in the past to estimate the entrainment performance of industrial systems. Accurate NOx predictions will continue
an eductor system. These models, however, cannot reliably to be a challenge due to the nature of the physical problem
estimate the entrainment performance of an eductor system (i.e., the strong coupling between the relatively slow chemical
when a re-circulation zone occurs in the throat. The eduction reactions and the turbulence in the flame).
performance is dependent on the size of the re-circulation The ability of CFD models to treat stability problems in
zone in the eductor throat as illustrated in Figure 9.28. non-premixed combustion is another area needing improve-
The dimensions of the recirculation zone are a function of ment. As discussed above, the presumed PDF model with
the ratios of fuel orifice-to-eductor throat diameter, motive and equilibrium chemistry is probably the most accessible model
educted gas densities, and flow rates. Numerical modeling has to the industrial analyst, yet significant departures from equi-
been used to study the effects of entrainment performance librium are observed in flames near extinction.34 Given the
based on these parameters. Figures 9.29 and 9.30 show the chemical complexity of the problem, finding a model that can
results of a numerical model with boundary conditions leading be valid for a range of fuels will be a significant challenge,
to a re-circulation pattern in the eductor throat. Several calcu- but such a model would benefit the industry. It seems likely
lations performed for a variety of different boundary condi- that a model that can capture these effects is a prerequisite
tions such as fuel pressures, eductor and orifice diameters, and to improving NOx predictions due to the strategies employed
backpressures. These results are shown as a series in Figure in industrial combustion systems for reducing NOx.
9.31. The inability of current-generation commercial products to
model premixed flames with heat losses is a significant lim-
itation. Premixed combustion is significantly more challeng-
ing than non-premixed combustion because of the coupling
9.6 FUTURE NEEDS of flame propagation and turbulent motions in the fluid.
It seems fitting to summarize the needs for future develop- Improvement in models of premixed combustion that are
ment. Throughout this chapter there have been discussions of applicable to petrochemical burners would benefit the indus-
model limitations and the need for better basic physical mod- trial CFD user.
els. These needs are relatively clear and easily understood.
The focus of this section is on issues that hinder CFD from
becoming a valued design and troubleshooting tool in the 9.7 CONCLUSION
petrochemical industry. CFD modeling of industrial furnaces is a valuable tool that can
Given the importance of NOx emissions in the installation be used profitably. CFD modeling can help identify the cause of
of new combustion equipment, NOx predictions may be the problems and it can be used to test solutions. In addition, CFD

FIGURE 9.28 Illustration showing re-circulation region in the eductor throat.
FIGURE 9.29 Re-circulation zone starting to occur in eductor throat.

FIGURE 9.30 Re-circulation zone developing in eductor throat.
modeling can be a valuable design tool for combustion equip- Da (-) Damköhler number: ratio of reaction time to
ment in the petrochemical industry. It is also clear that CFD has flow time
not achieved the status of stress analysis in terms of ease of use. f (-) General body force in momentum equation
In many cases, engineers without advanced understanding of g (m/s2) Gravity
the physics do stress analysis of mechanical designs and obtain I (W/m2 sr) Radiation intensity
reasonable results. With CFD analysis, especially the study of k (m2/s2) Turbulent kinetic energy
combustion systems, this is not the case. In a typical furnace lF (m) Reaction zone thickness used to define
model, the science involved is multi-disciplinary, involving heat Damköhler number
transfer, fluid flow, and combustion kinetics. Understanding lt (m) Turbulent length scale used to define the
and interpreting the results of a CFD model require a thorough Damköhler number
understanding of the underlying physics. p (N/m2) Pressure
r (m) Cylindrical coordinate position variable
R (-) Residual or relative equation error
9.8 NOMENCLATURE Sφ Source term in conservation equations for
general property
Symbol (Units) Description
SL(m/s) Laminar flame speed
A (-) Difference coefficient composed of convection/ tflow (s) Characteristic time for flow to adjust to
diffusion terms imposed shear

FIGURE 9.31 Plots of contours of streamfunction with increasing backpressure at the burner tip (left to right).
trxn (s) Characteristic time for chemical species to ψ (-) Dimensionless position variable, difference
react with each other equation truncation ψ (-); Truncation error
u (m/s) Axial gas velocity from difference equation
v (m/s) Radial gas velocity
Overlines
v′ (-) Turbulence intensity used to define Damköhler
- Time-averaged value
number
~ Favre- or mass weighted-averaged value
w (m/s) Tangential gas velocity
→ Vector quantity
x (m) Cartesian coordinate position variable
y (m) Cartesian coordinate position variable Superscripts
z (m) Cartesian coordinate position variable ″ Fluctuating portion of instantaneous value
δij (-) Kronecker delta o Initial value
ε (m2/s2 s) Kinetic energy dissipation rate p Center point in Difference scheme
µ (kg/m s) Viscosity
Subscripts
µb (kg/m s) Bulk viscosity
i,j,k Indices representing coordinate directions in
µe (kg/m s) Eddy viscosity 3-space
ν (m2/s) Eddy diffusivity used in the k-ε turbulence model φ General transport property
ρ (kg/m3) Density E,W,N,S,T,B East, West, North,South, Top, Bottom —
τ (kg/m s2) Viscous stress tensor relative directions in grid
Γφ(-) General transport coefficient for transport
property φ
Φ (-) Conserved scalar REFERENCES
φ (-) General transport property
Ω (-) Represents a solid angle in radiation transport 1. M. Stahlman, Timeline: ten years of successes, SunWorld,
equation Special Commemorative Issue, Fall 1992.

2. M. Grossman, Supercomputers/emerging application: 14. M.W. Rasband, PCGC-2 and the data book: a concur-
modeling reality, IEEE Spectrum, 56-60, Sept. 1992. rent analysis of data reliability and code performance,
3. E.A. Foumeny, and F. Benyahlya, Application of com- M.S. thesis, Department of Chemical Engineering,
putational fluid dynamics for process equipment Brigham Young University, Provo, UT, 1988.
design, Heat Exchanger Engineering, Vol. 2, Foumeny 15. L.L. Baxter, and P.J. Smith, Turbulent dispersion of
and Heggs, Eds., Ellis Horwood Ltd., 1991, 155-164. particles, Western States Section, The Combustion
Institute, Salt Lake City, UT, 1988.
4. E.A. Foumeny, and F. Benyahlya, Can CFD improve
the handling of air, gas, and gas-liquid mixtures?, 16. R.D. Boardman, Development and evaluation of a
Chem. Eng. Progress, 89(2), 21-26, 1993. combined thermal and fuel nitric oxide predictive
model, Ph.D. dissertation, Department of Chemical
5. J.R. Krawczyk, Applications and limitations of CFD in
Engineering, Brigham Young University, Provo, UT,
the HPI, Hydrocarbon Processing, 76(7), 53-56, 1997.
1990.
6. J.D. Smith, Application of Computational Fluid 17. J.D. Smith, A detailed evaluation of comprehensive
Dynamics to Industrial “Opportunities” at The Dow simulation software describing pulverized-coal com-
Chemical Company, invited lecture at the Basel World bustion and gasification using advanced sensitivity
CFD User Days: Second World Conference in Applied analyses techniques, Ph.D. dissertation, Department of
Computational Fluid Dynamics, Basel, Switzerland, Chemical Engineering, Brigham Young University,
May 1–5, 1994. Provo, UT, 1990.
7. P.J. Smith, T.H. Fletcher, and L.D. Smoot, Model for 18. P.A. Gillis, and P.J. Smith, An evaluation of 3-D com-
pulverized coal fired reactors, 18th Symp. (Int.) Com- putational combustion and fluid-dynamics for indus-
bustion, The Combustion Institute, Pittsburgh, PA, trial furnace geometries, Twenty-Third Symp. (Int.)
1981, 1285. Combustion, The Combustion Institute, Pittsburgh, PA,
8. K.A. Davis, M.J. Bockelie, P.J. Smith, M.P. Heap, July 1990.
R.H. Hurt, and J.P. Klewicki, Optimized fuel injector 19. L.D. Smoot, and P.J. Smith, Coal Combustion and
design for maximum in-furnace NOx reduction and Gasification, Plenum Press, New York, 1985.
minimum unburned carbon, presented at the First Joint 20. R.B. Bird, W.E. Stewart, and E.N. Lightfoot, Transport
Power and Fuel Systems Contractor Conference, Pitts- Phenomena, John Wiley & Sons, New York, 1960.
burgh, July 1996.
21. M. Nallasamy, A Critical Evaluation of Various Turbu-
9. T.H. Fletcher, A two-dimensional model for coal gasifi- lence Models as Applied to Internal Fluid Flows, NASA
cation and combustion, Ph.D. dissertation, Department TP - 2474, Marshall Space Flight Center, Alabama,
of Chemical Engineering, Brigham Young University, May 1985.
Provo, UT, 1983.
22. F.H. Harlow, and P.I. Nakayama, Transport of turbu-
10. S.C. Hill, L.D. Smoot, and P.J. Smith, Prediction of lence energy decay rate, Rpt. # LA-3854, Los Alamos
nitrogen oxide formation in turbulent coal flames, 20th Scientific Laboratory, Los Alamos, NM, January 1968.
Symp. (Int.) Combustion, The Combustion Institute, 23. C.G. Speziale, On Nonlinear k-l and k-ε models of
Pittsburgh, PA, 1984, 1391. turbulence, J. Fluid Mech., 178, 459, 1987.
11. L.L. Baxter, P.J. Smith, P.J., and L.D. Smoot, Compari- 24. B.E. Launder, and D.B. Spalding, Mathematical Models
son of model predictions and experimental data for coal- of Turbulence, Academic Press, London, 1972.
water mixture combustion, Western States Section, The
25. N.I. Lilleheie, I. Ertesvag, T. Bjorge, S. Byggstoyl, and
Combustion Institute, San Antonio, TX, April 1985.
B.F. Magnussen, Modeling and Chemical Reactions:
12. D.G. Sloan, P.J. Smith, and L.D. Smoot, Modeling of Review of Turbulence and Combustion Models, NEI-
swirl in turbulent flow systems, Prog. Energy Combust. DK--286, DE90 760249, SINTEF/The Norwegian
Sci., 12, 163, 1986. Institute of Technology, Division of Thermodynamics,
13. A.S. Jamaluddin, and P.J. Smith, Prediction of radiative July 11, 1989.
heat transfer in cylindrical furnaces, Western States Sec- 26. W.P. Jones, and J.H. Whitelaw, Calculation methods
tion, The Combustion Institute, Banff, Alberta, Canada, for reacting turbulent flows: a review, Combustion and
April 1986. Flame, 48, 1, 1982.

27. J.W. MacArthur, Development and implementation of on soot formation and combustion, 16th Symp. (Int.) on
robust direct finite-difference methods for the solution Combustion, The Combustion Institute, 1976.
of strongly coupled elliptic transport equations, Ph.D.
dissertation, University of Minnesota, May 1986. 43. P.A. Libby, Introduction to Turbulence, Taylor and
Francis, New York, 1996.
28. C.K. Law, Heat and mass transfer in combustion: fun-
damental concepts and analytical techniques, Progress 44. W.P. Jones and J.H. Whitelaw, Calculation methods for
in Energy and Combustion Science, 10, 295-318, 1984. reacting turbulent flows: a review, Combustion and
29. N. Peters, Length scales in laminar and turbulent Flame, 48, 1-26, 1982.
flames, Prog. Astro. Aero., 35, 155-183, 1991.
45. N. Peters, Progress in Energy and Combustion Science,
30. S. Mazumder and M.F. Modest, Turbulence radiation 10, 319, 1984.
interactions in nonreactive flow of combustion gases,
ASME J. Heat Transfer, 121, 726-729, 1999. 46. R.W. Bilger, The structure of turbulent nonpremixed
flames, 22nd Symp. (Int.) on Combustion, The Com-
31. R. McDermott and M.R. Henneke, High capacity, ultra
low NOx radiant wall burner development, 12th Ethyl- bustion Institute, 1988.
ene Forum, May 11-14, 1999, The Woodlands, TX. 47. E.S. Bish and W.J.A. Dahm, Strained dissipation and
32. S.B. Pope, Computations of turbulent combustion: reaction layer analyses of nonequilibrium chemistry in
progress and challenges, 23rd Symp. (Int.) on Combus- turbulent reaction flows, Combustion and Flame, 100,
tion, The Combustion Institute, 1990. 3, 1995.
33. K.N.C. Bray, The challenge of turbulent combustion,
48. R.W. Bilger, Conditional moment closure for turbulent
26th Symp. (Int.) on Combustion, The Combustion
reacting flow, Physics of Fluids A, 5, 436, 1993.
Institute, 1996.
34. J. Warnatz, U. Mass, and R.W. Dibble, Combustion: 49. C.G. Speziale, On non-linear k-l and k-ε models of tur-
Physical and Chemical Fundamentals, Modeling and bulence, J. Fluid Mechanics, 178, 459-478, 1987.
Simulation, Experiments, Pollutant Formation, Springer-
50. V. Yakhot, et al., Development of turbulence models for
Verlag, Berlin, 1995.
shear flows by a double expansion technique, Physics of
35. R.S. Barlow, Nitric oxide formation in dilute hydrogen Fluids A, 4(7), 1510-1520, 1992.
jet flames: isolation of the effects of radiation and tur-
bulence-chemistry submodels, Combustion and Flame, 51. T.H. Shih, W.W. Liou, A. Shabbir, and J. Zhu, A new
117, 4, 1999. k-ε eddy-viscosity model for high Reynolds number
36. M.F. Modest, Radiative Heat Transfer, McGraw-Hill, turbulent flows — model development and validation,
New York, 1993. Computers Fluids, 24(3), 227-238, 1995.
37. R. Siegel and J.R. Howell, Thermal Radiation Heat 52. H.K. Versteeg and W. Malalasekera, An Introduction to
Transfer, Hemisphere, Washington, D.C., 1992. Computational Fluid Dynamics, The Finite Volume
38. I.M. Khan, and G. Greeves, A method for calculating Method, Addison-Wesley Longman Limited, England.
the formation and combustion of soot in diesel engines, 1995.
in Heat Transfer in Flames, N.H. Afgan and J.M. Beer,
Eds., Scripta, Washington D.C., 1974, chap. 25. 53. R.D. Van Dell and L.A. Shadoff, Relative rates and par-
39. P.A. Tesner, T.D. Snegiriova, and V.G. Knorre, Kinetics of tial combustion products from the burning of chloro-
dispersed carbon formation, Combustion and Flame, benzenes and chlorobenzene mixtures, Chemosphere,
17, 253-260, 1971. 13, 177, 1984.
40. F.A. Williams, Combustion Theory, Addison-Wesley, 1985. 54. R.D. Van Dell and N.H. Mahle, The role of carbon par-
41. D.B. Spalding, Mixing and chemical reaction in steady ticle surface area on the products of incomplete com-
confined turbulent flames, 13th Symp. (Int.) on Com- bustion (PICs) emissions, in Emissions from
bustion, The Combustion Institute, 1970. Combustion Processes: Origin, Measurement, Control,
42. B.F. Magnussen and N.H. Hjertager, On mathematical Clement, R.E. and Kagel, R.O., Eds., Lewis, Boca
modeling of turbulent combustion with special emphasis Raton, FL, 1990, 93-107.

55. R.D. Van Dell and N.H. Mahle, A study of the products 60. P.H. Taylor and B. Dellinger, Thermal degradation
of incomplete combustion and precursors produced in the characteristics of chloromethane mixtures, Environ.
flame and their post flame modification from the combus- Sci. Technol., 22, 438.
tion of o-dichlorobenzene in a high resolution laboratory 61. E.R. Altwicker, R. Kumar, N.V. Konduri, and M.S. Milli-
thermal oxidizer, Comb. Sci. Tech., 85, 327, 1992. gan, The role of precursors in formation of polychloro-
dibenzo-p-dioxins and polychloro-dibenzofurans during
56. C.G. Choudhry, K. Olie, and O. Hutzinger, Mecha-
heterogeneous combustion, Chemosphere, 20(10-12),
nisms in the thermal formation of chlorinated com-
1935, 1990.
pounds including polychorinated dibenzo-p-dioxins,
in Chlorinated Dioxins and Related Compounds: 62. C.M. Young and K.J. Voorhees, Thermal decomposi-
Impact on the Environment, Hutzinger, O., Frei, R.W., tion of 1,2-dichlorobenzene. II. Effect of feed mixtures,
Merian, E., and Pocchiari, F., Eds., Pergamon Press, Chemosphere, 24(6), 681, 1992.
Oxford, 1982, 275-301. 63. D.P.Y. Chang, W.S. Nelson, C.K. Law, R.R. Steeper,
M.K. Richards, and G.L. Huffman, Relationships
57. W.M. Shaub and W. Tsang, Dioxin formation in incin-
between laboratory and pilot-scale combustion of some
erators, Environ. Sci. Technol., 17, 721, 1983.
chlorinated hydrocarbons, Env. Prgs., 8(3), 152, 1989.
58. J.L. Graham, D.L. Hall, and B. Dellinger, Laboratory 64. J.D. Anderson, Computational Fluid Dynamics: The
investigation of thermal degradation of a mixture of Basics with Applications, McGraw-Hill, New York,
hazardous organic compounds, Environ. Sci. Technol., 1995.
20, 703, 1986.
65. J. Swithenbank, A. Turan, and P.J. Felton, Three-
59. S.M. Senkan, Thermal destruction of hazardous dimensional, two-phase mathematical modeling of gas
wastes: the need for fundamental chemical kinetic turbine combustors, paper presented at Project SQUID,
research, Environ. Sci. Technol., 22, 368, 1988. Purdue University, 1978, 1-89.

9781420038699

Uploaded by

Document Information

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

9781420038699

Uploaded by

Copyright:

Available Formats

Chapter 9

Computational Fluid Dynamics (CFD)

9.1 Overview ................................................................................................................................................. 288

© 2001 by CRC Press LLC

9.1 OVERVIEW TABLE 9.1 Current CFD Applications in the Chemical

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

FIGURE 9.1 Elements in CFD modeling.

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

∂x j ∂x j  Γφ ∂x  + SΦ (9.6) (Smoot and Smith19):

resolve for practical problems. Therefore, Eqs. (9.3) through

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

TABLE 9.3 Cartesian Differential Equation Set

TABLE 9.4 Cylindrical Differential Equation Set

© 2001 by CRC Press LLC

nent and ending with one of the turbulence variables. Because ψφ

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

of what conditions allow flashback, the authors were able to

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

< f > = 0.3, < f ‘2> = 0.1  f (1 − f ) − 1

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

9.4 SOLUTION METHODOLGY

There are many schemes used to discretize the partial differ-

© 2001 by CRC Press LLC

9.4.1.1 Complex Geometry

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

images more realistic to the viewer. Figure 9.6 shows an

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

HCl concentration profile (ppmv)

Cl2 concentration profile (ppmv)

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

HCl concentration profile (ppmv)

195000 175000 150000 100000 70000

Cl2 concentration profile (ppmv)

© 2001 by CRC Press LLC

the exit temperature decreased by nearly 200°C (400°F) during

9.5.5 Case 5: Venturi Eductor Optimization

© 2001 by CRC Press LLC

FIGURE 9.28 Illustration showing re-circulation region in the eductor throat.

FIGURE 9.29 Re-circulation zone starting to occur in eductor throat.

© 2001 by CRC Press LLC

FIGURE 9.30 Re-circulation zone developing in eductor throat.

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC

© 2001 by CRC Press LLC