Wall-Modeled Large-Eddy Simulation of Autoignition-Dominated
Supersonic Combustion
Graham V. Candler
∗
University of Minnesota, Minneapolis, Minnesota 55455
and
Niccolo Cymbalist
†
and Paul E. Dimotakis
‡
California Institute of Technology, Pasadena, California 91125
DOI: 10.2514/1.J055550
Simulations of combustion in high-speed and supersonic flows need to account for autoignition phenomena,
compressibility, and the effectsof intense turbulence.In the presentwork,the evolution-variable manifoldframework
of Cymbalist and Dimotakis (
“
On Autoignition-Dominated Supersonic Combustion,
”
AIAA Paper 2015-2315,
June 2015) is implemented in a computational fluid dynamics method, and Reynolds-averaged Navier
–
Stokes and
wall-modeled large-eddy simulations are performed for a hydrogen
–
air combustion test case. As implemented here,
the evolution-variable manifold approach solves a scalar conservation equation for a reaction-evolution variable that
represents both the induction and subsequent oxidation phases of combustion. The detailed thermochemical state of
the reacting fluid is tabulated as a low-dimensional manifold as a functionof density, energy, mixture fraction, and the
evolution variable. A numerical flux function consistent with local thermodynamic processes is developed, and the
approach for coupling the computational fluid dynamics to the evolution-variable manifold table is discussed.
Wall-modeled large-eddy simulations incorporating the evolution-variable manifold framework are found to be in
good agreement with full chemical kinetics model simulations and the jet in supersonic crossflow hydrogen
–
air
experiments of Gambaand Mungal(
“
Ignition,FlameStructureandNear-WallBurningin Transverse HydrogenJets
in Supersonic Crossflow,
”
Journal of Fluid Mechanics
, Vol. 780, Oct. 2015, pp. 226
–
273). In particular, the evolution-
variable manifold approach captures both thin reaction fronts and distributed reaction-zone combustion that
dominate high-speed turbulent combustion flows.
Nomenclature
a
= speed of sound,
m
∕
s
C
;
X
;
Z
= progress variable, nonfuel mass fraction, and fuel
mass fraction
c
v
;c
v;s
= mixture and
s
-species specific heats,
J
∕
kg
⋅
K
D
= diffusion coefficient,
m
2
∕
s
E
= total energy per unit volume,
J
∕
m
3
e; e
s
= mixture and
s
-species specific energy,
J
∕
kg
F
= convective flux vector
h; h
0
= enthalpy and total enthalpy,
J
∕
kg
i
= grid index
J
= jet momentum ratio
j
h
= diffusive enthalpy flux
k
= kinetic energy,
J
∕
kg
L; R
= values obtained from left and right data
M
s
=
s
-species molar mass,
kg
∕
kmol
N
s
= number of species in detailed kinetics model
^
n
;n
x
;n
y
;n
z
= element face unit normal vector and components
p
= pressure,
Pa
q
j
= heat flux vector
R; R
−
1
= eigenvector matrices
^
R
= universal (molar) gas constant,
J
∕
kmol
⋅
K
R
= mixture (specific) gas constant,
J
∕
kg
⋅
K
s
= species index
T
= temperature,
K
t
= time,
s
U
,
V
= vectors of conserved and primitive variables
u
;
u; v; w
= velocity vector and components,
m
∕
s
u
0
= face-normal velocity component,
m
∕
s
x
;x
j
= position vector and its components,
m
Y
s
=
s
-species mass fraction
α
= dissipative flux factor
δ
R
= reaction-zone thickness,
m
ε
= dissipation rate
ζ
= evolution-variable source term,
1
∕
s
η
k
= Kolmogorov length scale,
m
Λ
;
λ
= diagonal matrix of eigenvalues and eigenvalue
ν
t
;
ν
= turbulence field variable and kinematic viscosity
ρ
;
ρ
s
= density and
s
-species density,
kg
∕
m
3
σ
ij
= viscous and Reynolds stress
τ
= evolution variable
φ
= stoichiometric fuel
–
air ratio
χ
= subgrid-scale relaxation-rate parameter
_
ω
s
=
s
-species chemical source term,
1
∕
s
= flux directions
Subscript
eq
= equilibrium state
I. Introduction
R
ELIABLE simulation of turbulent combustion in high-speed
airbreathing engines is important for their design and
optimization. The most promising approach for representing these
complex flows is large-eddy simulation (LES), in which large-scale
turbulent motion is resolved and small-scale effects are modeled.
There are several widely used approaches for the LES of combustion,
but most were originally developed for combustion in low-speed
flows and in combustion regimes that can be approximated as a
collection of thin flamelets [1,2]. In high-speed flows, several effects
Presented as Paper 2015-3340 at the 45th AIAA Fluid Dynamics Conference,
Dallas, TX, 22
–
25 June 2015; received 28 July 2016; revision received 15
December 2016; accepted for publication 3 January 2017; published online 13
April 2017. Copyright © 2017 by Graham V. Candler. Published by the
American Institute of Aeronautics and Astronautics, Inc., with permission. All
requests for copying and permission to reprint should be submitted to CCC
at www.copyright.com; employ the ISSN 0001-1452 (print) or 1533-385X
(online) to initiate your request. See also AIAA Rights and Permissions
www.aiaa.org/randp.
*Russell J. Penrose and McKnight Presidential Professor, Aerospace
Engineering and Mechanics. Fellow AIAA.
†
Associate, Thermal Sciences, Exponent. 5401 McConnell Ave., Los
Angeles CA 90066.
‡
John K. Northrop Professor of Aeronautics and Professor of Applied
Physics. Fellow AIAA.
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become important: compressibility that is coupled to heat release,
ignition delay, and combustion in a distributed reaction-zone (DRZ)
regime.
To illustrate these effects, consider a convected fluid element
undergoing combustion. First, the fuel gradually decomposes into
radicals; then, ignition occurs, followed by rapid oxidation and heat
release. With high convection speeds, the initial decomposition step
and ignition delay may span a large physical distance in the
combustor, and dominate overall engine performance. For example,a
1 ms ignition delay in a flow traveling at
1000 m
∕
s
results in a 1 m
induction length. The notional convected fluid element also
undergoes mixing with the surrounding fluid, resulting in a partially
premixed state. The intense turbulence generated by the high-speed
flow yields Kolmogorov length scales of a few micrometers. Thus, the
Kolmogorov-scale eddies are approximately an order of magnitude
smaller than the typical reaction-zone thickness of a flame, and they are
expected to penetrate reaction zones and break down local flamelet
structures into locally distributed reactions (e.g., Law [3]). This is
supported by direct numerical simulation results by Aspden et al. [4]
and subsequently experimentally confirmed by Zhou et al. [5]. This
combustion regime occurs in the near-wall burning of a fuel jet in a
supersonic crossflow: for example,asin [6] andaswillbedemonstrated
with a posteriori analysis of the current simulations. Thus, the goal of
the current work is to develop a combustion modeling approach for the
LES of high-speed combustion flows that can capture both ignition-
delay and DRZ combustion effects.
There have been many reviews of turbulent combustion modeling
approaches for the LES of high-speed flows. Fureby [7], Foster and
Miller [8], Oefelein [9], and Gonzalez-Juez et al. [10] provide recent
comprehensive surveys of the most widely used approaches. These
include the family of flamelet and flamelet/progress variable (FPV)
approaches, the linear eddy model (LEM), and transported
probability density function (TPDF), and filtered mass density
function (FMDF) methods. Each approach has its own set of physical
assumptions and limitations, resulting invarying levels offidelity and
simulation costs.
The FPV approach [11] and many other related methods [12]
assume that the combustion process occurs on a low-dimensional
manifold that can be derived from one-dimensional flames. The
manifold is precomputed and provides the thermochemical state
during a simulation, assuming a probability density function for
subgrid-scale (SGS) interactions between turbulence and com-
bustion.
The LEM [13] approach is based on a one-dimensional stochastic
representation of turbulent mixing within each grid element. It is
often used in conjunction with approaches to reduce the cost of
evaluating the chemical source term, such as in situ adaptive
tabulation (ISAT) [14].
TPDF [15] and FMDF [16] methods are related, in that they solve
transport equations for the probability density functions. Typically,
these methods represent the statistics of the thermochemical state
with an ensemble of Monte Carlo particles for which the transport is
governed by a stochastic difference equation. An important
advantage of the FMDF approach is that the chemical source term has
a closed form.
These methods have been used for the LES of supersonic
combustion flows. Recent examples include compressible FPV
simulations by Chan and Ihme [17], Saghafian et al. [18], Wang et al.
[19], and Cao et al. [20]; LEM simulations by Génin and Menon [21];
and TPDF and FMDF simulations by Delarue and Pope [22], Cocks
et al. [23], and Irannejad et al. [24].
Recently, Cymbalist and Dimotakis [25,26] proposed an approach
to model high-speed combustion flows, including the effects of
ignition delay and combustion in the DRZ regime. Their evolution-
variable manifold (EVM) approach explicitly represents ignition
delay and subsequent heat release as separate phases of combustion.
Combustion is represented by a well-stirred reactor that is given an
initial condition and is integrated in time until it reaches equilibrium.
The time domain is then converted to the evolution variable
τ
that
tracks the variation of the gas state from the initial condition (
τ
0
)
as it evolves to equilibrium (
τ
1
). In the flow simulation,
τ
is
computed as a field variable, and its value represents the Lagrangian
evolution of a fluid element as it flows through the computational
domain. The EVM approach precomputes and tabulates the gas state
as a low-dimensional manifold in terms of energy, density, mixture
fraction, and evolution variable. A well-stirred reactor model is
expected to represent the small-scale structure of DRZ combustion
and is used to generate the manifold. With this approach, the
complete thermodynamic state of thegas is accessible to the flowfield
computation, making it possible to develop a numerical method that
conserves energy and is consistent with the evolving thermochemical
state. Because the manifold that describes the combustion process is
precomputed, the EVM approach significantly reduces the
simulation cost relative to full kinetics models, and even to ISAT-
based methods. Thus, the EVM approach has the potential to greatly
reduce the cost and improve the accuracy of large-eddy simulations
of high-speed combustion flows.
Reliable simulation of high-speed turbulent combustion flows
requires four modeling elements: compressible flow, near-wall
turbulent motion, free or detached turbulent motion, and combustion
including ignition-delay effects. In the present work, we use standard
approaches for the first three elements, and we focus on the accurate
and efficient modeling of turbulent combustion at conditions relevant
to high-speed flight. To this end, we modify an existing
computational fluid dynamics code [27] for the wall-modeled LES
of compressible reacting flows to represent the detailed
thermochemical state of the reacting fuel
–
air mixture. The focus is
on the development of a numerical method that is rigorously
consistent with the thermochemical model so that the numerical
method correctly reflects the variations in the thermodynamic state.
We apply the proposed numerical flux function to the supersonic
reacting hydrogen injection experiments of Gamba and Mungal [6]
using the hydrogen
–
air chemical kinetics model of Burke et al. [28].
II. Evolution-Variable Manifold Approach
In this section, the evolution-variable manifold approach is briefly
discussed. Additional details may be found in the work of Cymbalist
and Dimotakis [25,26]. In the EVM framework, the state of a reacting
gas is represented in terms of four flowfield variables. These are the
thermodynamic state
e;
ρ
, the fuel mixture fraction [2],
Z
, and a
reaction-evolution variable
τ
. Although the thermodynamic
quantities and mixture fraction are conserved scalar quantities, the
evolution variable has a source term
ζ
for which the value can be
determined based on ignition-delay behavior before ignition and
detailed chemical kinetics after ignition, as discussed in the
following. The detailed state of the fluid is precomputed and stored in
a four-dimensional table (manifold), spanning the thermodynamic
state space of the reacting flow in question. At the LES runtime, the
table is used by the computational fluid dynamics (CFD) code to
provide the detailed state of the reacting flow.
For high-speed combustion flows, we assume that Lagrangian
fluid elements in the DRZ regime can be modeled as well-stirred
reactors (WSRs) convected by the flow. These convected fluid
elements can be characterized by their thermodynamic state,
stoichiometry (or mixture fraction), and extent of reaction evolution.
We determine the detailed state of the fluid as a function of these
variables using WSRs with constant mass, energy, and stoichiometry:
d
ρ
d
t
0
(1a)
where
t
is the reactor time, and
d
e
d
t
0
(1b)
Species within the WSR react with mass-fraction evolution
equations given by
CANDLER, CYMBALIST, AND DIMOTAKIS
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d
Y
s
d
t
_
ω
s
Y
1
;Y
2
;:::;Y
s
;:::
;
e;
ρ
χ
Y
s;
eq
−
Y
s
;s
1
;
2
;:::;N
s
(1c)
where the
Y
s
are the
s
-species mass fractions,
_
ω
s
is the species
’
chemical-production rate, and
N
s
is the total number of reacting
species in the WSR. The role of
χ
is discussed in the following. These
WSRs are initialized across the range of thermodynamic state and
stoichiometry anticipated in the flow and run to equilibrium. The
results are converted from the time domain to the evolution-variable
domain as follows.
We can define a product mass fraction and its equilibrium value in
the WSR as
C
X
s
prod
Y
s
;
C
eq
X
s
prod
Y
s;
eq
(2)
where the
“
eq
”
subscript indicates that the mass fraction is evaluated
at the local thermodynamic equilibrium state. The evolution variable
τ
is defined as the ratio of the product mass fraction to its value at
equilibrium, and its rate of change is denoted by
ζ
; these have the
form
τ
C
C
eq
;
ζ
_
ω
C
eq
P
prod
_
ω
s
C
eq
(3)
Thus,
τ
tracks how far product formation has progressed relative to
its final equilibrium condition. A similar definition of the progress
variable in the FPV context was used by Cao et al. [20].
The relaxation parameter
χ
provides a simple model for SGS
processes that promote the evolution of the gas mixture toward
equilibrium, especially where the chemical reactions are slow. In the
simulations presented in this paper, it is set to a constant value:
χ
10
4
∕
s
. Appendix A examines the effect of
χ
on the evolution rate
of the WSR; it is shown that, under robust combustion conditions,
χ
has little effect; whereas at low-density conditions, it has the intended
effect of increasing the rate of product formation to represent the
subgrid-scale processes that drive the system toward equilibrium.
These equations provide the rate of change of the
thermodynamic and chemical state of a fluid element undergoing
combustion. A question then follows: How can constant-energy,
-density, and -stoichiometry WSRs capture the behavior of
convected reacting fluid elements, for which the energy, density,
and stoichiometry may be changing as they progress from
unburned to burned? The answer to that question lies in the
assumption of path independence, i.e
., that the state of the reacting
fluid at some location in
e;
ρ
;Z;
τ
space does not depend on the
path (in state space) the fluid ha
s taken to that location. For the
hydrogen
–
air chemical-kinetic system
in the present simulations,
the solution to the convected WSR equations is found to be
approximately independent of the reaction trajectory taken
through the state space [
e;
ρ
;
Z
]; see Appendix B for details. This
trajectory independence can be illustrated by considering two
WSRs that are initialized with different values of
e;
ρ
;
Z
and
integrated in time (corresponding to
τ
). If the two reactors happen
to pass through the same point in
e;
ρ
;
Z
;
τ
space and their
thermochemical state at that point is found to be close to one
another, then their state is traj
ectory independent. Appendix B
shows that, for the hydrogen
–
air system studied here, the
approximation of trajectory independence is very good for lean
and near-stoichiometric WSRs, and it is valid within 10% for rich
conditions. This approximation greatly simplifies the population
of the EVM manifold because the WSRs may be integrated on
constant-
e;
ρ
;
Z
trajectories.
Before ignition, the evolution variable
τ
is defined by the extent of
the WSR
’
s progress toward ignition. For the hydrogen
–
air system,
this phase of the reaction is reliably predicted by detailed chemical
kinetics and requires no special handling. However, when the
induction period is poorly predicted by detailed chemical kinetics,
the EVM methodology offers an alternative data-driven approach
incorporating a characteristic ignition-delay time, and it has been
applied to ethylene [25,26]. A similar approach was used by Li et al.
[29] to represent the induction process in the simulation of
detonations. Postignition,
τ
is defined as the ratio of the total
combustion product mass fraction to its local equilibrium mass
fraction, and its source term
ζ
is given by the chemical source term of
combustion products [Eq. (3)]. This approach has the potential to be
extended to recent lumped-reduced reaction models for longer-chain
hydrocarbons, in which fuel cracking is treated as an initial step
before oxidation [30].
Solution trajectories in the state space of the WSR equations are
used to populate a table of the chemical state of the gas mixture and
ζ
as a function of all values of
e;
ρ
;
Z
and
τ
encountered in the flow
regions of interest. Once the table has been constructed, the partial
derivatives of
ζ
with respect to the table coordinates are also
computed and tabulated for use in the implicit numerical method.
Thus, during a flow simulation at any given grid element, the local
values of
e;
ρ
;
Z
;
τ
are used to determine the corresponding values
of
Y
s
,
ζ
, and the
ζ
derivatives by interpolation on the table. Then, all
additional thermodynamic variables, such as pressure, temperature,
speed of sound, gas constant, and specific heats, are constructed from
the local density and energy and the tabulated mass fractions. Here,
we use the McBride and Gordon thermodynamic curve fits [31] for
the thermodynamics computations.
Figure 1 plots
ζ
and the water (
H
2
O
) mass fraction as a function of
ρ
;
Z
;
τ
at fixed
e
for the EVM table constructed to represent the
hydrogen
–
air experiments of Gamba and Mungal [6]. The detailed
chemical kinetics model of Burke et al. [28] was used to construct
the table.
Fig. 1 Portion of the EVM table for the Gamba and Mungal experiment [6] at a constant value of energy (
e
0
.
30 MJ
∕
kg
):
ζ
(left) and mass fraction of
H
2
O
(right).
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III. EVM
–
LES Implementation
In this section, we discuss the integration of the EVM state
tabulation with the wall-modeled LES. We focus on how the
thermodynamic state and transport properties of the gas mixture are
computed, which variables are tabulated, and how the diffusive
enthalpy transport term is evaluated.
First, consider the calculation of the mixture state. Rather than
tabulating all possible thermodynamic variables and transport
properties (e.g., Saghafian et al. [18] in the context of a compressible
FPV model), we follow the approach suggested by Oevermann [32]
and used by Wang et al. [19]. That is, we tabulate the mass fractions
obtained from the detailed chemistry WSR model and compute the
local thermodynamic state from the density and energy computed by
the CFD and the mass fractions interpolated from the table. This
requires the use of thermodynamic data for the chemical species, such
as the McBride
–
Gordon enthalpy curve fits [31]. Then, we can
compute the mixture transport properties from the thermodynamic
state and tabulated mass fractions.
One additional term requires attention. In the energy conservation
equation [Eq. (6e)], the diffusive enthalpy flux
j
h
ρ
X
s
Y
s
v
sj
h
s
−
ρ
D
X
s
h
s
∂
Y
s
∂
x
j
(4)
involves the computation of the species enthalpy and gradients of the
detailed model mass fractions (assuming Fickian diffusion). Quinlan
et al. [33] proposed a simplification to this term of the following form:
j
h
≅−
ρ
D
X
s
h
s
∂
Y
s
∂
Z
∂
Z
∂
x
j
(5)
when this approximation is adequate, only the term
X
s
h
s
∂
Y
s
∂
Z
must be tabulated. Their a priori analysis showed relatively minor
differences using this approach compared to the full expression [33].
In our simulations, however, we found that this approximation is not
sufficiently accurate, resulting in spurious temperature variations and
poor numerical stability. Thus, in the work presented here, we use the
full expression [Eq. (4)]. This requires storage of the values of
Y
s
at
element centroids and the computation of
Y
s
gradients.
Also note that we solve for
C
, which is the product mass fraction,
but tabulate the product state with
τ
C
∕
C
eq
. However,
C
eq
is a
function of
e;
ρ
;
Z
only, and it can be obtained from the table by
extracting the product mass fractions at
e;
ρ
;
Z
;
τ
1
. The local
value of
τ
is then computed from Eq. (3) and used to obtain the local
mixture state.
The EVM table is four-dimensional, and a general search in this
domain would be expensive. However, it is stored as an ordered array,
and the relationship between the values of the variables
e;
ρ
;
Z
;
τ
and their indices are known a priori. Thus, integer math can be used to
determine the bounding indices of the location in the table, and then a
tetralinear interpolation is performed to obtain thevalues of
Y
s
,
ζ
, and
the
ζ
derivatives with respect to the tabulation variables. The table is
stored as single-precision (32 bit) real values to reduce its size; we
have verified that there are no detectable differences in the
simulations with 32 and 64 bit precision.
To summarize, the LES provides the value of
e;
ρ
;
Z
;
τ
at each
time step to the EVM table; the table then returns the detailed fluid
composition vector
Y
1
;Y
2
; :::;Y
s
; :::
T
and product evolution
rate,
ζ
, and its partial derivatives from the precomputed Lagrangian
well-stirred reactor and ignition-delay model. Figure 2 illustrates the
exchange of information between the LES and EVM modules during
runtime.
IV. Governing Equations
In this section, we discuss the governing equations used for the
EVM approach. As discussed previously, the detailed thermochemi-
cal state of the reacting fluid is determined at runtime from
e;
ρ
;
Z
;
τ
]. Note that
τ
is not a conserved variable, and we solve for
the progress variable mass fraction
C
[Eq. (2)]. Thus, the
compressible CFD code must solve conservation equations for the
total density
ρ
, mixture fraction density
ρ
Z
, reaction product density
ρ
C
, momentum
ρ
u
, total energy
E
ρ
e
1
∕
2
u
⋅
u
, and a
turbulence field variable
ρν
t
. These equations are as follows:
∂
ρ
∂
t
∂
∂
x
j
ρ
u
j
0
(6a)
∂
ρ
Z
∂
t
∂
∂
x
j
ρ
Z
u
j
v
Z
j
0
(6b)
∂
ρ
C
∂
t
∂
∂
x
j
ρ
C
u
j
v
C
j
ρ
_
ω
C
(6c)
∂
ρ
u
i
∂
t
∂
∂
x
j
ρ
u
i
u
j
p
δ
ij
−
σ
ij
0
(6d)
∂
E
∂
t
∂
∂
x
j
E
p
u
j
−
σ
ij
u
i
q
j
ρ
X
s
Y
s
v
sj
h
s
0
(6e)
∂
ρν
t
∂
t
∂
∂
x
j
ρ
u
j
ν
t
−
1
σ
μ
∂
ν
t
∂
x
j
−
1
σ
ρ
p
ν
t
∂
ρ
p
ν
t
∂
x
j
c
b
1
^
S
ρν
t
−
c
w
1
f
w
ρ
ν
2
t
d
2
c
b
2
∂
ρ
p
ν
t
∂
x
i
∂
ρ
p
ν
t
∂
x
i
(6f)
Here,
v
Z
j
and
v
C
j
are the molecular and turbulent transport mass-
diffusionvelocities. The source term in the
ρ
C
equation represents the
progress variable production rate
_
ω
C
C
eq
ζ
, where
ζ
is the source
term of the evolution variable, as described previously. The stress
σ
ij
includes the viscous stress and the Boussinesq approximation for the
turbulent Reynolds stress. Likewise, the heat flux
q
j
includes
molecular and turbulent transport. The equation for the turbulence
field variable
ν
t
has the form taken from Catris and Aupoix [34] with
turbulence modeling constants from the original Spalart and
Allmaras paper [35]. See also the NASA Langley Turbulence
Modeling Resource [36] for full details and for the form and values of
the turbulence model parameters:
σ
;
^
S; c
b
1
;c
b
2
;c
w
1
;f
w
. For the
purposes of the wall-modeled LES discussed here, the improved
delayed detached-eddy simulation (IDDES) approach of Shur et al.
[37] is used to modify the source term of the turbulence transport
equation to reduce dissipation away from walls; this results in a
Smagorinsky-like SGS model [38] in regions of free or detached
turbulent motion. Thus, the near-wall Reynolds-averaged Navier
–
Stokes (RANS) turbulence model provides surface shear and heat
flux boundary conditions for the outer large-eddy simulation. This
type of wall-modeled LES is a well-developed approach and has been
used for many high-speed turbulent flow simulations.
In the preceding,
ρ
Z
is the density of species comprising the fuel
and its reaction products. We can define a complementary partial
Fig. 2 Exchange of information between the LES and EVM modules
during runtime.
CANDLER, CYMBALIST, AND DIMOTAKIS
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density of the gas mixture as
ρ
X
ρ
−
ρ
Z
, which is the density of
the gas mixture that is not composed of fuel and its reaction products.
The conservation equation for
ρ
X
is
∂
ρ
X
∂
t
∂
∂
x
j
ρ
X
u
j
v
X
j
0
(7)
with
v
X
j
−
v
Z
j
for mass conservation. In the following, we use the
ρ
X
variable because it simplifies the derivation of the flux Jacobian
and the formulation of the numerical flux function. Also, the resulting
flux Jacobian has a form similar to that obtained for a mixture of
reacting gases [39].
Thus, the vector of conserved quantities and the corresponding
convective-flux vector for a three-dimensional flow are
U
ρ
X
;
ρ
Z
;
ρ
C
;
ρ
u
;E;
ρν
t
T
(8)
F
ρ
X
u
0
;
ρ
Z
u
0
;
ρ
C
u
0
;
ρ
u
u
0
p
^
n
;
E
p
u
0
;
ρν
t
u
0
T
(9)
where
u
0
u
⋅
^
n
is thevelocity normal to a cell facewith unit normal
vector
^
n
.
V. Numerical Method
In this section, we develop a numerical flux function for the
coupled LES
–
EVM framework that uses the tabulated thermody-
namic data. First, we develop the convective flux Jacobian required
for an upwind-biased flux; then, we discuss an approach for obtaining
second-order accurate fluxes, and finally provide a brief description
of a low-dissipation higher-order centered flux function suitable for
the LES of compressible flows.
A. Upwind Numerical Flux Formulation
Let us first consider an upwind flux formulation such as modified
Steger
–
Warming flux vector splitting [40] or Roe flux-difference
splitting [41]. Such a numerical flux is appropriate for RANS
simulations of high-speed combustion flows. For LES applications,
we use the dissipative portion of the upwind flux to stabilize a low-
dissipation centered flux.
For the upwind flux, we must diagonalize the flux Jacobian:
∂
F
∕∂
U
. This is straightforward, except for the derivatives of the
pressure with respect to the conserved variables. Following the
approach of Candler et al. [39], it can be shown that
∂
F
∂
U
R
−
1
Λ
R
0
B
B
B
B
B
B
B
B
B
B
B
B
@
X
^
λ
∕
a
2
Z
^
λ
∕
a
2
C
^
λ
∕
a
2
u
^
λ
a
^
n
~
λ
∕
a
2
h
o
^
λ
au
0
~
λ
∕
a
2
ν
t
^
λ
∕
a
2
1
C
C
C
C
C
C
C
C
C
C
C
C
A
p
ρ
X
p
ρ
Z
0
−
u
p
E
p
E
0
0
B
B
B
B
B
B
B
B
B
B
B
B
@
X
~
λ
∕
a
Z
~
λ
∕
a
C
~
λ
∕
a
u
~
λ
∕
a
^
n
^
λ
h
o
~
λ
∕
a
u
0
^
λ
ν
t
~
λ
∕
a
1
C
C
C
C
C
C
C
C
C
C
C
C
A
−
u
0
−
u
0
0
^
n
00
λ
I
(10)
Where the diagonal matrix of eigenvalues is given as
Λ
diag
λ
;
λ
;
λ
;
λ
;
λ
;
λ
;
λ
−
;
λ
(11)
where
λ
u
0
,
λ
u
0
a
,
λ
−
u
0
−
a
,
a
is the speed of sound,
~
λ
and
^
λ
are defined as
~
λ
1
2
λ
−
λ
−
and
^
λ
1
2
λ
λ
−
−
2
λ
(12)
and
h
0
e
p
∕
ρ
1
∕
2
u
⋅
u
is the total enthalpy of the gas
mixture.
The pressure derivatives
p
ρ
X
∂
p
∂
ρ
X
;p
ρ
Z
∂
p
∂
ρ
Z
;p
E
∂
p
∂
E
(13)
must be computed holding the conserved variables
U
fixed. For a
multispecies mixture of thermally perfect gases, the pressure may be
written as
p
ρ
X
s
Y
s
^
R
M
s
T
(14)
To calculate the pressure derivatives, we can use the EVM table
and the chain rule of differentiation to obtain the full expression for
these quantities. For example,
∂
p
∂
ρ
X
X
s
Y
s
^
R
M
s
T
ρ
X
s
∂
Y
s
∂
ρ
X
^
R
M
s
T
ρ
X
s
Y
s
^
R
M
s
∂
T
∂
ρ
X
(15)
where these derivatives are taken holding
ρ
Z
;
ρ
C
;
ρ
u
;E;
ρν
t
fixed,
and the
Y
s
derivatives are evaluated with finite differences on the
EVM table. A simpler approach is to assume that
Y
s
is frozen during
the differentiation, resulting in the closed-form expressions
∂
p
∂
ρ
X
ρ
Z
;
ρ
C
;
ρ
u
;E;
ρν
t
∂
p
∂
ρ
Z
ρ
X
;
ρ
C
;
ρ
u
;E;
ρν
t
RT
R
c
v
−
e
1
2
u
⋅
u
(16a)
∂
p
∂
E
ρ
Z
;
ρ
X
;
ρ
C
;
ρ
u
;
ρν
t
R
c
v
(16b)
where
e
,
R
, and
c
v
are the mixture internal energy per unit mass, gas
constant, and specific heat:
e
X
s
Y
s
e
s
;
R
X
s
Y
s
^
R
M
s
;c
v
X
s
Y
s
c
vs
(17)
We implemented both approaches and found negligible
differences, and therefore the simpler closed-form expressions are
used. (This finding makes sense because the correct value of pressure
is obtained when the frozen
Y
s
approximation is made.)
The preceding equations provide a complete expression for the
convective flux Jacobian, which can be used to formulate an upwind
numerical flux function. For example, the Roe flux is [41]
F
i
1
∕
2
1
2
F
i
F
i
1
−
1
2
~
R
−
1
j
~
Λ
j
~
R
U
i
1
−
U
i
(18)
where the tilde variables are Roe averaged using left and right data.
For modified Steger
–
Warming flux vector splitting [40], the
convective fluxes may be written as follows:
F
i
1
∕
2
R
−
1
Λ
R
i
1
∕
2
U
L
R
−
1
Λ
−
R
i
1
∕
2
U
R
(19)
where
Λ
are the positive and negative eigenvalue matrices.
2414
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