CFD-Simulation of supercritical LOX/GH2 combustion considering consistent real gas

thermodynamics
M. Poschner, M. Pfitzner
Thermodynamics Institute, Faculty for Aerospace Engineering,
University of the Federal German Armed Forces Munich
Abstract
Due to the high pressures and very low injection temperatures of the propellants in modern rocket combustors
real gas effects play an important role in rocket combustion simulation. These have to be accurately modelled in
combustion CFD simulations to enable an accurate prediction of the performance of the rocket combustion chamber.
This work presents the implementation of a thermodynamically consistent real gas mixing equation of state into the
commercially available CFD-code ANSYS CFX and its validation using experimental data from the Mascotte test
rig (V03) operated at ONERA [4],[5].
conditions for hydrogen and transcritical conditions for
oxygen (T<Tcritical). The operating conditions used for
Introduction
Recently, some very detailed investigations of real the workshop test case are summarized in Table 1.
gas effects on mixing and combustion processes at high
The injector (Fig. 1) consists of an oxygen injector
pressures using LES and DNS CFD simulations were element with a diameter of 3.6 mm at the inlet,
published [11]-[17]. These detailed investigations are diverging (with an angle of 8 between rotation axis and
very important for the understanding of the complex injector contour) to a diameter of 5 mm at the exit. H2 is
fundamental processes occurring in rocket combustion injected coaxially through an annulus with inner
chambers. However, these methods are still diameter of 5.6 mm and outer diameter of 10 mm [4].
computationally too expensive to be used in industrial
applications, where more conventional RANS methods
are applied to support the design process.
In former publications [1] the implementation of the
real gas thermodynamics into the commercial CFDsolver ANSYS CFX has been described and validated
against the high pressure version of the Mascotte singleinjector test rig V03. It has been demonstrated that
besides the real gas treatment of the pure components Figure 1. Mascotte single coaxial injector element [4]
also the significant real gas effects on the mixture
The high pressure combustion chamber consists of a
properties have to be taken into account. Therefore a
consistent real gas formulation of trans- and square duct of 50 mm inner dimension with a length of
supercritical mixtures based on a volume-corrected 458 mm. At its downstream end there is a nozzle of
Peng-Robinson equation of state established by Harstad variable shape, having a convergent length of 20 mm
et al. [2] has been developed and implemented into the and a throat diameter of 9 mm allowing a chamber
pressure of about 60 bar [4]. The chamber is fitted with
commercial code ANSYS CFX.
4 silica windows for optical access. Their inner surfaces
are cooled by a gaseous helium film.
Specific Objectives / Theoretical Formulation
For the investigations the chamber was modelled
Experiment & simplified CFD-Model
The experiment used for the validation of the code is rotationally symmetric with a radius of 28.81 mm in
the test case RCM-3 presented on the 2nd IWRCM [4]. order to reproduce the internal chamber volume. At the
In this test case the single element combustor Mascotte end of the chamber a nozzle was fitted with a minimum
V03 is fed with liquid oxygen at 85 K and gaseous radius of 15 mm in order to avoid backflow at the end of
the domain. The injector was modelled realistically and
hydrogen at 287 K.
was given a length of 50 mm in order to achieve a fully
turbulent flow profile. In the simulation of the RCM-3
Conditions
H2
O2
test case the film cooling of the windows is neglected. A
Pressure [MPa]
6
6
sector of circumferential extent of 2 was used as a
Mass flow rate [g/s]
70
100
quasi two-dimensional model meshed with one
Temperature [K]
287
85
3
hexahedral element layer which is the way to set up
Density [kg/m ]
5.51
1177.8
two-dimensional problems in ANSYS-CFX, since no
Velocity [m/s]
236
4.35
genuinely 2-D solver exists in this code. The
Table 1. Conditions for Mascotte test case RCM-3 [4].
computational grid consists of 200 x 1700 elements
(radial x axial direction), providing a grid-resolved
Pressures up to 100 bar can be achieved in the
solution.
combustion chamber [6], representing supercritical

______________________________
* Corresponding Author: maria-magdalena.poschner@unibw.de
Proceedings of the European Combustion Meeting 2009

In the cold flow simulations presented below a

transport equation (5) is solved for the mass fraction of
n-1 of the n components occurring in the flow. The
remaining mass fraction is calculated as the deviation of
the sum of those n-1 mass fractions from 1.
(5)

Yi u jYi

+
=
t
x j
x j

Y
" "
Yk
i i
i u j + Si
x j x j
" " is modelled as
In equation 5 the term Yk
u

(6)
Figure 2. 2-sector of a rot.-sym. combustion chamber.

(2)

( ui )
+
=0
t
xi

( ui ) ( u j ui )
p

" "
+
=
+
ij uk
i u j + S M ,i
t
x j
x j x j

ui u j 2 uk
ij
+

j xi 3 xk

htot
p u j htot
+
=
t
t
x j

ij =

(3)

x j

T

" "
uk
+
u + SE

j htot
x j ij
i
x j

Here is the average mixture density and u is the

Favre-averaged velocity field. is the stress tensor,
accounting for the molecular viscosity of a fluid. In
the enthalpy equation htot is the total enthalpy and is
the heat conductivity. S M and S E are source terms in

Thermodynamic properties and EOS

All thermodynamic properties are calculated as the
sum of an ideal reference value and a departure function
accounting for real gas effects which is calculated using
a real gas equation of state. To close the system of
governing equations described above enthalpy, entropy
and constant-pressure specific heat have to be provided
in CFX. These are defined the as

momentum and energy. Radiation effects have been

neglected in the work presented below.
" "
is modelled using
The Reynolds flux term uk
j htot
" "
an eddy diffusivity hypothesis [ uk
]
j htot = t ( htot x j )
and the eddy viscosity hypothesis applied to model the
Reynolds stress terms:

(4)

t Yi
" "
Yk
i uj =
Sct x j

Here i and Yi =  i are the Favre-averaged

density and mass fraction of component i, respectively.
Si is the source term for component i.
Sct is the turbulent Schmidt number, which is
identical to the turbulent Prandtl number in order to
treat the turbulent diffusion of heat and species mass
fractions identically.
" "
are modelled
The turbulent scalar fluxes Yk
i uj
using an eddy dissipation assumption. Molecular
diffusion due to temperature gradients (Soret effect) and
heat diffusion due to concentration gradients (Dufour
effect) are neglected. The molecular diffusion
coefficient i is calculated form the bulk viscosity.
In the case of a combusting flow field a flamelet
model developed by Peters [9, 10] is applied. This
model is available in CFX as a tool called CFX-RIF.
Here the mean mass fractions of the single components
in the flow and the resulting combustion temperatures
are tabulated depending on the mixture fraction, its
variance and the scalar dissipation rate. For those three
properties transport equations are solved during the
simulation. The transport of the enthalpy and the single
component mass fractions is not necessary here.
Unfortunately real gas effects could not be accounted
for in the combustion modelling up to now.

Governing equations
The commercial CFD solver ANSYS CFX is a
pressure based fully coupled flow solver of a Favre
averaged system of governing equations (1-3). In CFX
the momentum and enthalpy equations shown below are
solved. Instead of a continuity equation (1) a pressure
equation is solved. In a first step, the coupled system of
pressure and momentum equations is solved. The
enthalpy is solved in a second step.
(1)

(7)

ui u j 2 uk
2
" "
uk
+
ij
) ij k
i u j = t (
x j xi 3 xk
3

h (T ,Vm ) = h0 (T ) +

p
nR
s (T , Vm ) = s0 (T ) +
dp
+

T
V
Vm

m
Vm

2
p
p
c p (T ,Vm ) = cV (T , Vm ) T

T Vm Vm T
Vm

(8)

The turbulent diffusion coefficient t is modelled as

t = t / Prt with the turbulent Prandtl number Prt (CFX
default = 0.9). The system can be closed by choosing a
model for the turbulent viscosity t. In the present work
the standard k- turbulence model has been chosen,
solving two additional transport equations for the
turbulent kinetic energy k and the eddy dissipations
rate . t is then calculated as t = (C k 2 ) [7].

(9)

p
dVm

Vm

p T T

with c (T ,V ) = u where
V
m

T Vm

(10)

p
u (T ,Vm ) = u0 (T ) + p T
dVm
T Vm
Vm

Here the subscript 0 refers to the ideal reference

state at low pressure. The departure functions on the
right hand side have to be determined using an
appropriate equation of state. In the work presented here
the Peng-Robinson (PR) equation (eq. 11) has been
applied. This equation takes the form
(11)

p=

equation of state established by Harstad et al. [2] has

been chosen for the final implementation.
In the approach given in [2] the departure functions
are determined from the PR equation of state. For the
reference state values at a low pressure (p0 = 1bar)
empirical correlations are given for all thermodynamic
properties. The coefficients needed for these
correlations are provided for a number of different
substances, but not for every species occurring at the
combustion of H2 and O2. For substances where no
coefficients were available, NASA polynomials have
been applied to determine a reference value.
Every pure component in the flow field has been
modelled as a real gas, although pressure effects on the
radicals occurring only in the hot flame region are
probably negligible. For the critical points of all
substances values published by Ribert et al. [19] have
been applied. These values are summarized in Table 2.

RT
a(T )

(Vm b) Vm 2 + 2Vmb b2

where Vm is the molar Volume and R is the universal

gas constant with a value of R = 8.314472 J/molK. The
constants a(T) and b are calculated from empirical
relations. a(T) accounts for attractive forces between the
molecules in the fluid and is calculated from the relation
(12)
a ( T ) = a0 ( T )
The universal constant a0 is calculated from the
relation a0 = 0.457235R2Tc2/pc and the temperature
dependent function (T) is given by
(13)

(T ) = 1 + 1 T Tc

))

H2
O2
H
O
33.2
154.6
404.3
367.4
13
50.4
88.2
76
OH
HO2
H2O
H 2O 2
Tc [K]
443.7
487.3
647.3
544.3
pc [bar]
85.4
82.8
221.2
93.5
Table 2. Critical points of all species occurring at the
combustion of oxygen and hydrogen [19].
Tc [K]
pc [bar]

Where = 0.37464 + 1.54226 0.269922 is a

function of the acentric factor . b = 0.077796RTc/pc
takes into account the effects of the reduction of free
volume by the particular volume of the molecules.
In the standard version of ANSYS CFX it is possible
to choose the ideal gas equation as well as two different
real gas equations of state (Redlich-Kwong (RK) and
Peng-Robinson) for the calculation of the pure
component density. For the mixing process an ideal
approach is used even in the case of the application of
real gas equations of state for the pure component
properties. The volume of the mixture is assumed to be
equal to the sum of the volumes of the single
components of the mixture at a certain pressure. For a
real mixture this is usually not accurate.
As shown in former publications [1] this leads to a
significant misprediction of the density of the real gas
mixture. There are also important effects on the mixture
enthalpy, entropy and specific heat capacity. In the work
presented here a consistent real gas formulation on the
basis of the PR-equation of state has been implemented
into the solver. The extended corresponding states
principle is applied, where the multi-component mixture
is assumed to behave like a single component but with
coefficients a, b in the EOS modified appropriately
through mixing rules. The mixture properties are also
calculated using the PR equation of state with
parameters calculated form real gas mixing rules. For
the results shown below the following simple van der
Waals mixing rules (14-16) have been applied:
(14)

Figure 3. p,V-diagram for oxygen demonstrating the

problem of calculating the density from the EOS at
subcritical conditions.
Here one of the three possible values has to be
chosen. This is done by minimizing the Gibbs free
enthalpy.
N
(17)
g (T ,V ) = g (T ) + RT x ln ( x p )

a = xi x j aij
i

(15)

As CFX is a pressure-based solver, the equation of

state has to be solved for the density. In two-phase
regions possibly occurring in the flow field this may
lead to problems as the equation of state is a polynomial
of 3rd degree in density providing up to three different
solutions for a given pressure and temperature.

b = xi bi
i

(16)

= xii

k =1

k is the fugacity coefficient which can be calculated

from the equation of state:

V
(18)
RT ln = ( p x )

As the Peng-Robinson equation of state is known to

be not very accurate in predicting the density in
transcritical regions a volume-corrected Peng-Robinson

Vm

i T ,v , x j

RT Vm dVm

GH2 in the Mascotte single injector application, where

the injection temperatures of oxygen and hydrogen are
85 K and 287 K, respectively.

The density with the lowest Gibbs enthalpy is the

most stable state and therefore its value is chosen as the
solution.
Transport properties
Molecular viscosity and thermal conductivity at
elevated pressures are calculated using a formalism
established by Chung et. al. [3].
Boundary conditions and numerical method
As inlet boundary conditions the mass flow rates
provided by the test case RCM-3 (Table 1) were set. At
the outlet a pressure of 60 bar was prescribed. The walls
of the chamber were assumed to be smooth and
adiabatic.
The problem has been solved using a so called high
resolution scheme, blending between first and second
order accuracy in order to avoid oscillations in the flow
field at an improved accuracy compared to a simple first
order scheme.

Figure 5. Comparison of mixture densities of a H2/O2

mixture at a pressure of 60 bar
Figure 5 shows that the mixture density is highly
underestimated for oxygen rich mixtures at subcritical
temperatures. This has been expected to affect the
momentum flux predicted for the jet entering the
combustion chamber leading to a stretched flame.
Figures 6 and 7 show that there are also remarkable
effects on the mixture enthalpy and entropy. Both are
highly underestimated by the assumption of an ideal
mixing process. For the entropy even negative values
arise form the ideal calculation which is unphysical.

Results and Discussion

With the focus on implementing fully consistent real
gas thermodynamics into the solver ANSYS CFX real
gas equations of state of very different kinds have been
validated against pure component properties provided
by the NIST [8] thermophysical properties database
(Figure 4). A detailed validation of real mixing at
experimental data could not be performed due to a lack
of data for H2/O2 mixtures at elevated pressures.

Figure 6. Comparison of the mixture enthalpy of a

H2/O2 mixture at a pressure of 60 bar
Figure 4. Validation of pure component density and
constant pressure specific heat capacity at a pressure of
60 bar for different real gas equations at NIST data.
As a first step the effects of the real gas mixing
process as compared to the ideal mixing rule described
above has been investigated for a simple
hydrogen/oxygen mixture. In the standard solver only
the Peng-Robinson equation of state is available,
therefore this comparison has been carried out without
volume correction. Results for varying compositions are
shown in figures 5 to 8.
Comparing the mixture density resulting from a
consistent real gas formulation with the mixture density
resulting from the approach applied by the standard
version of ANSYS CFX significant deviations can be
found. Figure 5 compares the densities of a mixture of
H2 and O2 for different compositions at a pressure of 60
bar which is a supercritical value for both components.
The temperature ranges from 100 K to 200 K. This
is a realistic range in the mixing region of LOx and

Figure 7. Comparison of the mixture entropy of a

H2/O2 mixture at a pressure of 60 bar
The assumption of an ideal or a real gas mixing rule
also affects the mixture constant-pressure heat capacity.
cp is known to have a maximum at the pseudo boiling
temperature for supercritical pressures, which is the
temperature value in the (p,T)-diagram which results for
a certain pressure from the extrapolation of the boiling
line.

The dense core shortens a little for the consistent

real gas approach which was expected to lead to a
shortened flame and thus to a better match with the
experiment than the results published in [1].
Unfortunately this is not the case. Fig. 11 shows the
axial density distribution for the RCM-3 test case with
combustion. There are still effects of the real mixing on
the resulting density distribution but compared to the
cold flow case they are very small. The effects on the
flame are also much smaller.
Figure 8. Mixture specific heat capacity at constant
pressure of a H2/O2 mixture at a pressure of 60 bar
By definition this temperature depends on the critical
point of a fluid. As the critical temperature of a mixture
changes depending on its composition, the maximum in
the specific heat capacity at constant pressure has to
change its position (Figure 8). This is the case for the
assumption of real but not for ideal mixing, where the
mixture value is calculated as a mass-fraction weighted
average of the pure component values.
As a second step the test case RCM-3 has been
investigated without combustion, in order to determine
the effects of a real mixing process on the simple flow
field in the single-injector combustor.

Figure 11. Axial density distribution resulting from a

combustion simulation applying ideal and real mixing.
Figure 12 compares the simulated flames resulting
from both approaches. The flame temperature is in
general a little higher when using the real gas mixing
rule. This is due to the enthalpy of the mixture which is
significantly underestimated in the case of an ideal
assumption. Due to these increased temperatures also
the mass fraction of the OH radical predicted by the
combustion model increases slightly (Fig. 11).
Unfortunately there is no quantitative data available to
determine which solution is more accurate.

Figure 9. CFD-density field on the rotational symmetric

model of the Mascotte burner (cold flow).
Figure 10 shows the effects of the application of a
consistent real gas formulation compared to the ideal
mixing assumption used by default in CFX. In the case
of a consistent real gas formulation the cold very dense
oxygen jet breaks up further upstream compared to the
case assuming an ideal mixing process. The mixing
process itself is faster for the ideal case and therefore
the density gradient is somewhat smoother for real
mixing.

Figure 12. Temperature and OH distribution resulting

for ideal and real mixing using a simple PR-EOS.

Figure 13. Experimentally determined OH distribution

compared to CFD results applying consistent real gas
thermodynamics.

Figure 10. Density distribution on the axis (black line

figure 9) resulting for a cold flow CFD-simulation
applying ideal and real mixing.

A comparison of the flame shape resulting from the

CFD with the experimental results shows that the
general shape of the resulting flame seems to be
realistic, but it is somewhat too long and spreads too
quickly in radial direction in the simulations. Also the
qualitative OH distribution in the flame shows some
differences compared to the experimentally determined
distribution. The OH concentration in the very thin
flame front right downstream of the injector is much
higher in the experiment. This could possibly be
explained by the neglect of the species OH* resulting
from molecular collisions in the simulations.

References
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simulation of supercritical H2-LOX combustion in the
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Conclusion
A consistent real gas formulation on basis of a
volume-corrected Peng-Robinson equation of state has
been implemented into the commercial solver ANSYS
CFX and validated against experimental results
published as test case RCM-3 on the 2nd International
Workshop on Rocket Combustion Modelling [4].
Analysing H2/O2 mixtures at a pressure of 60 bar
and varying compositions significant real gas mixing
effects could be found of oxygen rich mixtures near and
below the critical temperature for pure O2 in all
thermodynamic properties.
In the cold flow simulation applying consistent real
gas thermodynamics the dense oxygen jet breaks up a
little further upstream compared to the assumption of an
ideal mixing process. Effects of the volume correction
by Harstad et al. can be seen in the resulting oxygen
density. The flow field however almost doesnt change.
Investigating the combusting flow field the effects
become much smaller. Here the flame resulting from the
consistent approach is almost identical to the one
resulting from using an ideal mixing rule. One effect
that can be found is a slightly higher flame temperature
which results form a higher mixture enthalpy predicted
by the consistent real gas mixing rule. The effects of the
volume-correction on the flame shape have turned out to
be very small as well.
Comparing the OH distribution resulting from the
CFD simulations to the experiments the general flame
shape matches the experiment quite well but the flame
in the CFD is still too long and spreads slightly too
quickly in axial direction.
As a future task, the turbulence modelling which has
been kept very simple up to now using a RANS
approach with a simple k--model will be changed to an
LES formulation.
Later real gas effects will also be accounted for in
the combustion modelling.
Acknowledgements
This work was performed within the collaborative
research center SFB-TR 40 sponsored by the Deutsche
Forschungsgemeinschaft (DFG).
The support by the ANSYS team providing valuable
information about CFX solver and modelling details is
gratefully acknowledged.