International Journal of Heat and Mass Transfer 133 (2019) 1176–1195

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International Journal of Heat and Mass Transfer

journal homepage: www.elsevier.com/locate/ijhmt

Multi-scale thermal response modeling of an AVCOAT-like thermal

protection material
Saurabh S. Sawant ⇑, Pooja Rao, Abhilash Harpale, Huck Beng Chew, Deborah A. Levin
Department of Aerospace Engineering, University of Illinois Urbana-Champaign, IL 61801, United States

a r t i c l e i n f o a b s t r a c t

Article history: A multi-scale modeling approach based on the stochastic Direct Simulation Monte Carlo (DSMC) and
Received 14 July 2018 walker methods is developed to understand the complex flows and thermophysical phenomena through
Received in revised form 13 December 2018 a syntactic foam TPS, similar to AVCOAT. Using novel, unstructured adaptive mesh refinement/Octree
Accepted 29 December 2018
grids and newly developed subsonic boundary conditions, the counter-flow transport of boundary layer
and pyrolysis gases through the porous microstructure is modeled for the first time. Permeability of the
microstructure models having porosities of 0.71 and 0.86 is computed in the DSMC simulations and com-
Keywords:
pared to a fibrous TPS material. The rigorous development of a stochastic based thermal response model
Thermal protection system
Ablation
that can couple convective, conductive, and radiative heat transfer through a porous material having non-
Porous media uniform thermophysical properties and high temperature gradients is presented and compared with a
Material thermal response one-dimensional finite-volume approach. The material thermal response is found to be dominated by
DSMC conduction, yet, the interactions between boundary layer and pyrolysis species on the actual 3-D geom-
Random walk etry, which cannot be considered in traditional material response solvers, may in fact cause them to
Pyrolysis underpredict the TPS material temperature.
Conduction Published by Elsevier Ltd.
Radiation
Permeability
Gas-surface interactions
Gas-gas collisions

1. Introduction species is important if one is to predict the performance of ablative

A renewed interest in the development of an advanced ablative
thermal protection system (TPS) is driven by exploratory space
missions that could expose spacecraft to extreme thermal condi-
tions during reentry. A major advantage of this class of TPS mate-
rials is their porous microstructure that makes them lightweight
with the capability to reduce heat loads on the space capsule by
thermal depolymerization [1–8] of composite materials. This pro-
cess, known as pyrolysis, generates gaseous species inside the vir-
gin microstructure of the heat shield with the subsequent pressure
buildup causing the pyrolysis gases to move through the material
outward towards the boundary layer. On their way upstream, the
colder pyrolysis gases remove heat from the already pyrolyzed, rel-
atively hotter composite, known as char. However, the porous nat-
ure of such TPS materials may also lead to an inward flow of hot
boundary layer gases into the microstructure, and therefore,
understanding the interaction of boundary layer and pyrolysis
⇑ Corresponding author.
E-mail address: sssawan2@illinois.edu (S.S. Sawant).
TPS.
At the kinetic level, collisions between boundary layer and
pyrolysis gases with each other as well as the internal material
microstructure directly affect the material thermal response
through changes in the thermal and the bulk velocity components
of the gases, thereby affecting the convective heat fluxes imposed
not only on the spacecraft surface but also on the interior portions
of the microstructure. These, in turn, potentially affect the conduc-
tive and radiative fluxes carried through the material. When the
contribution of gas transport to the material thermal response is
considered at the micro-scale level, the internal, local Knudsen
number varies from transitional to continuum due to the small
material length scale even when the external hypersonic flow
around the spacecraft is completely continuum in nature. Since
typical continuum scale, volume-averaged numerical models [9]
have limited capability to account for the internal non-
continuum effects, the high fidelity gas dynamic approach known
as the Direct Simulation Monte Carlo (DSMC) method [10] is the
most general method to provide detailed insights into such com-
plex flow - material interactions.

https://doi.org/10.1016/j.ijheatmasstransfer.2018.12.182
0017-9310/Published by Elsevier Ltd.
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195 1177

Nomenclature

Greek symbols
Roman symbols
a thermal diffusivity (m2
s1)
A microballoon surface area (m2)
b V1 1
mp (s
m )
a speed of sound (m
s1)
Asa Arrhenius rate constant for species s (s1)
vt random variable at time t for the position of walkers in
the random walk approach
Ac cross-sectional area of the material sample or plates in
dcw wall collision distance of a walker colliding with the
the random walk approach (m2)
interface between neighboring plates (m)
Ap cross-sectional area of the plates in the random walk
dHw enthalpy per walker in the random walk approach (J)
approach (m2)
DP pressure difference across the upstream and down-
b Knudsen correction factor in the Klinkenberg formula-
stream conditions of the material sample along its
tion (Pa)
depth (Pa)
C convection or drift coefficient in the random walk ap-
dsw displacement of a walker in a time step Dt w (m)
proach (m
s1)
Dtd DSMC time step (s)
Cp coefficient of specific heat (J
kg1
K1)
Dtw Random walk time step (s)
D diffusion coefficient in the random walk approach
Dz length of the discretized portion of the material sample
(m2
s1)
along depth Z (m)
d diameter of species (m)
x_ rate of production of pyrolysis gas mixture (kg
m3
s1)
dm diameter of microballoons (m)
g number flux (m2
s1)
Deff Effective diffusion coefficient (m2
s1)
C Gaussian random variable
DKn Knudsen diffusion coefficient (m2
s1)
dpr average pore diameter (m)
c heat capacity ratio
e internal energy per unit mass (J
kg1)
j Kozeny constant
l gas viscosity (N
s
m2)
Esa activation energy for species s (kcal
mol1)
m collision frequency (s1)
h enthalpy per unit mass (J
kg1)
/ porosity
H enthalpy (J)
PHF probability for acceptance in half-Maxwellian particle
K permeability (m2)
generation
k conductivity (W
m1
K1)
kb Boltzmann constant (J
K1)
Ptrans probability of transition in the random walk approach
wsa exponential constant for species s in Arrhenius equation
Ko continuum permeability (m2)
q mass density (kg
m3)
Kn Knudsen number
M Molecular weight of species (kg mol1)
sd diffusive tortuosity
fa;b
g gas-gas collision frequency of species a with b per cubic
m mass of species (kg)
meter (m3
s1)
mR reduced mass (kg)
fas gas-surface collision frequency of species a per square
N number of computational particles in DSMC domain
meter (m2
s1)
n number density (m3)
Nw;ði1Þ!i net number of walkers entering from plate i  1 to i at
each time step in the random walk approach Operators
Nw;i!ðiþ1Þ net number of walkers leaving from plate i to i þ 1 at h. . .i average
each time step in the random walk approach max maximum
Nw;in number of walkers entering through inlet in each time min minimum
step in the random walk approach
Nw;i number of walkers on plate number i at a time instant t Subscripts
in the random walk approach b boundary value of the DSMC domain (inlet or outlet)
nz number of subdivisions of a material sample along c char phase
depth Z cond conductive
P pressure (Pa) conv convective
Q heat flux (W
m2) g gas phase
R universal gas constant (J
mol1
K1) in inlet boundary
Rf Uniform random fraction between 0 and 1 j computational cell adjacent to the DSMC boundary of
s WV 1
mp interest
T temperature (K) out outlet boundary
t time (s) p particle index in cell j
T sa activation temperature for species s (K) rad radiative
u0 ; v 0 ; w0 thermal velocity components in X, Y, and Z directions s solid phase or material surface
(m
s1) v virgin phase
U; V; W bulk velocity components in X, Y, and Z directions void interstitial void
(m
s1)
u; v ; w instantaneous velocity components in X, Y, and Z direc- Superscripts
tions (m
s1) qffiffiffiffiffiffiffiffi bl boundary layer species
2kb T 1
V mp most probable speed qffiffiffiffiffiffiffi
m ffi (m
s ) c corrected macroparameter
8kb T 1
V th mean thermal speed pm (m
s ) py pyrolysis species
Z material depth (m) r reference quantity in the random walk approach
z Cartesian direction defined positive along the depth of sp species
the material (m) tot initial total quantity in the random walk approach
1178 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195
Traditionally, the thermal response of TPS is studied using
volume-averaged material response (MR) solvers that are charac-
terized into three types [9]. The type-1 MR solvers, such as FIAT
[11], TITAN [12], obtain solutions for mass and mixture energy
conservation but do not model momentum conservation [13].
The type-2 models, such as CMA [14], MOPAR [15], CHALEUR
[16], include the implementation of momentum conservation,
thereby also simulating the average gas flow direction. Both of
the types assume equilibrium chemistry conditions, where the ele-
mental fraction of pyrolysis species is assumed to be constant and
the rate of pyrolysis for each individual components of the
microstructure such as fibers, microballoons, and binder is calcu-
lated on average using Arrhenius relations. On going efforts in
the development of the type-3 solvers, such as PATO [17], have
demonstrated a capability to include species and elemental conser-
vation along with an advanced equilibrium [18] and finite-rate
chemistry models [19], that take into account the homogeneous
and heterogeneous chemical reactions between gas and solid
phases. In all of these continuum MR solvers, the effect of the
TPS material micro-morphology is not modeled.
The second objective of this work is to address the important
question regarding the relationship between the TPS material’s
microstructure and its thermal response. Recent advances were
made by Nouri et al. [20,21], which demonstrated numerical com-
putations of geometric configuration factors to compute radiative
energy exchange, however, this approach may not be easily
extended to composite elements of syntactic foams which include
hollow microballoons and binder in addition to solid fibers. Also,
note that in syntactic foams subjected to high temperatures, the
conductive and radiative heat transfer is strongly coupled and
understanding of this coupling can provide insights that can poten-
tially benefit ablation community. Therefore, in this work, we use a
stochastic, random walk approach that builds upon a method pro-
posed by Vignoles [22,23] to study coupled conduction and radia-
tive heat transfer mechanisms in porous materials with complex
morphologies. We present an extension of this approach to the
case where the material thermophysical properties of thermal heat
conductivity, heat capacity, and density have large variations, con-
sistent with the characteristics encountered for heat shield materi-
als and demonstrate the required computational parameters for a
one-dimensional heat transport model.
This paper focuses on a special class of TPS, known as multi-
phase syntactic foam, that consists of silica fibers infused with hol-
low microballoons made of phenolic resin, which are held together
by novolac epoxy binder in its virgin phase, as shown in Fig. 1(a).
Specifically we consider AVCOAT 5026–39/HC-G, the TPS that
was used in the Apollo missions [24]. The purpose of the high den-
sity fibers is to provide structural strength, whereas, the hollow
structure of the microballoons, composed of cross-linked phenolic
formaldehyde resin, reduces the heat shield weight and thermal
conductivity. Based on these general characteristics, we discuss
the micro-structural model that we developed in Section 2.1. To
simulate counter flows of boundary layer and pyrolysis species
through this complex morphology, a hybrid CPU-GPU DSMC solver
based on unstructured adaptive mesh refinement (AMR/Octree)
grids [25] is presented in Section 2.2. The use of the DSMC
approach with the proposed material model is demonstrated in
terms of its ability to directly calculate the permeability through
AVCOAT for two different porosities for the first time, as discussed
in Section 2.3. To relate the DSMC inlet and outlet species bound-
ary conditions to those of larger length scales provided by material
response solvers and to accurately model the low velocity flows
inside the material, a general approach for high temperature, sub-
sonic boundaries is discussed in Appendix A.
As will be demonstrated in this work, the DSMC and material
thermal response solutions may be loosely coupled because the
time taken for the flow to reach steady state is at least an order
of magnitude smaller than that required for the material tempera-
ture profile to change [26,27]. Fig. 2 shows an overview of the com-
putational strategy. Because the DSMC simulation requires gas
pressures at the inlet and outlet boundaries, P in and P out , as well
as initial profiles of material temperature, T s , and porosity, /, along
the material depth, a simplified, one-dimensional material
response (MR) solver was developed and is presented in Appendix
B. With a steady state DSMC solution, the convective heat fluxes on
the microballoons are then used in the random walk approach to
study the thermal response of the material. Section 3 discusses
the extension of the random walk approach to a material with
varying thermophysical properties and high temperature gradi-
ents. A comparison of the random walk approach with one-
dimensional finite-volume MR solutions is provided in Appendix
C for the two heat transfer approaches when both conduction
and radiation are included and the required number of walkers
to obtain statistically converged solutions for this class of heat
transfer problems is also established. Finally, in Section 4 the
loosely coupled DSMC and walker methods are applied to study
two cases. In Section 4.1, the contribution of conductive heat trans-
fer is compared with convection and in Section 4.2 the effect of
including the DSMC derived convective heat fluxes in the walker
thermal response method is compared with the finite-volume
approach.
2. Modeling of gas transport through a porous, syntactic foam
2.1. Material model
Our AVCOAT TPS model is based on mass fractions of microbal-
loons, fibers, and binder, which are 0.30, 0.25, and 0.45, respec-
tively, whereas the density of the composite material is
530 kg
m3 [24]. This composite mixture is filled into a hexagonal
honeycomb matrix [24] that burns away gradually during re-entry
to dissipate friction-induced heat. To reduce the conductive heat
transfer and density of the material, the material contains two
types of voids–one inside the hollow microballoons, referred to
as reinforced voids, and the second is the space between the hol-
low microballoons that is not filled by the binder, also known as
interstitial voids.
Based on this description, a CAD model of the microstructure
was created, as shown in Fig. 1(b), with an average microballoon
radius of 23.5 lm. As a first step, silica fibers were not modeled.
Since the surface area of fibers is small in comparison to microbal-
loons, the gas-surface interactions with the latter are expected to
dominate. In addition, it was observed from molecular dynamic
(MD) studies that the fibers do not pyrolyze at peak temperatures
experienced by the Orion heatshield [8,26]. Note also that the pres-
ence of a surface coating for contamination control was neglected.
The porosity of phenolic-nylon char has been reported to vary
between 75 and 86% [29], however, the virgin phase porosity is
not known. Our model assumes a porosity of 0.71, which is defined
for the hollow microballoon structure as the fractional volume of
interstitial voids. The microstructure model was constructed by
randomly removing microballoons for the char phase, assuming a
porosity of 0.86. For the pyrolysis zone simulation described in
Section 4.2, the porosity profile varies along the material depth
based on the fractional amount of char and virgin phase. All models
used in this work have a cross-sectional area in the x-y plane, Ac , of
350  350 lm2 and a minimum material depth, Z, of 527 lm. This
material size can be regarded as the representative elementary vol-
ume (REV) such that material response would not substantially
change at a given material depth. It was shown in our previous
studies [26,27] that the convective heat flux is nearly uniform over
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195 1179

Fig. 1. (a) Scanning electron microscope (SEM) image of AVCOAT sample [28]. (b) A computer aided design (CAD) of microstructure approximating the SEM image with the
one dimensional plates used in the walker simulations and finite volume cells for the MR solver. The DSMC simulation computational particles (filled circles) are designated
by solid and hollow headed arrows for the boundary layer and pyrolysis species, respectively. (c) Schematic of the walker model (See Section 3) showing walkers (unfilled
circles) that are introduced to simulate a convective heat flux boundary (dashed arrows) and the evaluation of walker representation as radiative or conductive heat carriers
(solid vs. open arrow heads) performed at the interface between two plates.

Fig. 2. Flow chart of the solution strategy. One iteration refers to a DSMC simulation followed by a thermal response. t i ; Dt D , and DtTR , are the time at which the DSMC
simulation is performed, time elapsed during the DSMC simulation, and the elapsed time during the thermal analysis, respectively. Dt D  DtTR . All symbols are mentioned in
the nomenclature.
1180 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195
the cross-sectional area and is significant only within a depth of
125 lm, as will be seen in Section 4.1.
2.2. DSMC flows through porous media
Fig. 1(b) shows the three dimensional domain setup for DSMC,
where the left and right hand side boundaries are inlet and outlet,
respectively. The material depth, Z, is measured along the z direc-
tion and the domain boundaries in the x and y directions are spec-
ular to represent periodicity of the material in the cross-stream
directions. Such treatment of side wall boundaries makes the bulk
velocity vector near the boundaries nearly parallel to the side
walls. Note that the flow through the microstructure is not only
subsonic but also at high temperatures, which causes the bulk
velocity to be at least an order of magnitude smaller than the ther-
mal component [30]. These types of flows can be challenging for
DSMC to model because the propagation of information across
the inlet and outlet boundaries must be correctly imposed [30].
Scatter reducing methods such as IP-DSMC [31,32] do exist, how-
ever, they require large memory [33] and have been demonstrated
only for low temperature gradients in the subsonic regime. In this
work, we have used subsonic boundaries in a traditional DSMC
setup. Appendix A discusses such treatment of boundaries to sim-
ulate a counter flow of two species, where the boundary layer spe-
cies enter from left side (z) and the pyrolysis species enter from the
right side (-z) of the domain, as shown in Fig. 1(b). The boundary
conditions at the inlet are half-Maxwellian with a zero bulk veloc-
ity for boundary layer species and pressure correction for pyrolysis
species, whereas they are reversed for the two species at the outlet.
The CHAOS [25] DSMC solver, which was first applied to study
flow through porous, fibrous microstructures, is used in this study
to model the complex flows located between the closely packed
clusters of microballoons. It uses an octree based Cartesian grid
in order to efficiently capture flow gradients by generating high
refinement of computational cells only in regions with large num-
ber densities. The CHAOS code efficiently groups computational
cells using the Morton-Z space filling curve [25,34–36] approach
such that computational cells can be accessed from memory with
a comparable time overhead similar to that of a uniform rectangu-
lar grid. This approach also facilitates an efficient storage of parti-
cles, such that the particles located close to each other in the
physical domain are indeed stored together in the memory. Major
additions to the solver in the context of this work are the use of
pressure boundaries to simulate a subsonic flow, as explained in
detail in Appendix A, implementation of the majorant frequency
scheme [37] for multi-species collisions, addition of a secondary
grid coarser than the collision grid to determine the gas tempera-
ture in the vicinity of each microballoon surface panel, and a capa-
bility to distinguish between the elements of microstructure such
as microballoons and silica fibers (not presently used).
2.3. Calculation of syntactic foam permeability and diffusive tortuosity
using DSMC
The DSMC method exactly models flows through porous struc-
tures because velocity slip is a natural outcome of the simulation.
Continuum solvers, however, relate the resistance of the flow
through the microstructure using the Klinkenberg formulation
[38] to obtain transport properties, such as the permeability, K,
 
b account the frictional resistence of isolated clusters of spheres [45].
K ¼ Ko 1 þ
P av g
where the continuum permeability, K o , and the Knudsen correction
factor, b, are properties of the material. Note that b varies with tem-
perature, gas molecular mass, and viscosity [38]. DSMC simulations
at different input conditions can be used to numerically compute
K o , and b through the relationship of the permeability force, F, with
the average pressure of the gas in the material, Pav g ,
lmg RT g Z
F¼ ¼ K o ðPav g þ bÞ ð1Þ
A c M g DP
where Ac is the cross-sectional area of the material and the gas tem-
perature, T g , is taken to be equal to the material temperature, T s .
This approach was used to compute the permeability of fibrous
materials such as Morgan felt and Fiberform [39,40].
The permeability of our microstructure was computed for the
two porosities of 0.71 and 0.86, which are representative of virgin
and char, respectively. The higher porosity material was created by
randomly removing microballoons along the depth of microstruc-
ture until a porosity of 0.86 was achieved. The flow of argon gas
at a temperature of 1319 K was simulated through these two mate-
rial samples of depth 527 lm with a uniform material temperature
equal to that of gas temperature in order to compare with our pre-
vious permeability studies on Fiberform [40]. The inlet boundary
was set as a half-Maxwellian with a bulk velocity of 20 m
s1
ensuring that the Reynold’s number is less than unity so that
Darcy’s law holds, whereas the outlet was kept open to vacuum.
The domain size was (346  346  1384) lm in the x, y, and z-
directions, respectively.
The permeability results obtained from the DSMC simulations
performed at multiple pressures and the two porosities are shown
in Fig. 3 and Table 1. Fig. 3a shows the dependence of the perme-
ability force, F, on the average pressure in the domain for the two
material porosities and the corresponding K o and b values obtained
from these curves are shown in Table 1. For a low porosity
microstructure, K o is found to be 2.453  1012 m2, which is close
to the value of 1.6  1012 m2 assumed in the VISTA model data-
base for AVCOAT [41]. For the high porosity microstructure, K o is
higher, 6.482  1012 m2, as expected. Table 1 also shows that
the Knudsen correction factor, b, is higher for the lower porosity
syntatic foam. The Knudsen correction factor, b, is directly propor-
tional to the amount of gas-surface collisions, which can be seen in
Fig. 3b to be higher for the lower porosity value. Table 1 also shows
the comparison of K o and b for the microballoon structure and a
fibrous material, Fiberform, as reported by Jambunathan et al.
[40]. It can be seen that for the same porosity and input conditions,
Fiberform is less permeable, possibly because the fibers are denser
in comparison to hollow microballoons. This fact is consistent with
the b value, which is higher for fiberform than the syntactic foam
structure indicating that the number of gas-surface collisions are
higher for flows through fiberform.
The DSMC computed permeability values are compared with
semi-empirical formulas for a bed of spherical particles in Table 2
using the Kozeny-Carman equation [43–46], an empirical relation
by Rumpf and Gupte [46,47], and a mathematical model by Happel
[48]. For low porosity (/ ¼ 0:71), the DSMC computed permeabil-
ity of 2.453  1012 m2 is on the same order and falls within the
range of the aforementioned relationships. For high porosity
(/ ¼ 0:86), however, the DSMC computed continuum permeability
of 6.482  1012 m2 is lower, which can be understood by looking
at the limitations of these relationships. The Kozeny-Carman equa-
tion works well for a closely packed bed of spheres [45], where the
porosity can be up to 0.64 without allowing complete separation
between spheres. For higher values of porosities, it fails to take into
For the empirical formula by Rumpf and Gupte [46,47], the fitting
parameters were computed for porosity values varying from 0.35
to 0.67, which is also valid mainly for a packed bed of spheres. Hap-
pel’s mathematical model [48] does not make an assumption of
packed arrangement, however, it considers a regular arrays of
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195 1181

(a) Variation of permeability force, F , (b) Gas-surface collision frequency per

with average pressure, Pavg , in the mi- unit area as a function of depth for
crostructure. cases where the average pressure, Pavg ,
is close to 3270 Pa (vertical dashed line
in Fig. 3a) through the material struc-
tures.
Fig. 3. Permeability study of a syntactic foam for two porosities of 0.71 and 0.86.

Table 1 Note that the average pore diameter, dpr , can be approximated as
Permeability and diffusive tortuosity comparison of syntactic foam with different four times the ratio of pore volume to pore area [50]. Also, Thorsten-
porosities and a fibrous material [40].
son and Pollock [52] expressed the effective Knudsen diffusion coef-
Parameters Syntactic foam Syntactic foam Fiberform ficient, Deff in terms of the Klinkenberg correction factor, b,
/ = 0.71 / = 0.86 / = 0.86 continuum permeability, K o , and gas viscosity, l, as,
Permeability, K o / 24.53 64.82 33.75
(1012 m2) Kob
Knudsen correction 33,803 21,737 43,763
Deff ¼ ð4Þ
l
factor, b/(Pa)
Average pore diameter, 87.4 179.3 36.25 [42]
The diffusive tortuosity values for the AVCOAT microstructure are
dpr /(lm)
Diffusive tortuosity, sd 1.779 2.148 1.225 [42]
within the range of those given in the literature [53,54]. For exam-
ple, Olague et al. [54] show experimentally obtained diffusive tortu-
osity values varying between 1.68 and 1.95 for microstructures
Table 2
formed by sub-micron sized spherical particles having porosities
Permeability, K/(1012 m2), calculated for a bed of spheres based on semi-empirical between 0.339 and 0.348. Notice that the diffusive tortuosity is
relationships at two porosities. higher for the high porosity microstructure of AVCOAT (/ ¼ 0:86).
This difference can be understood by the works of Peterson [55]
Equation K / = 0.71 / = 0.86
and Clennell [49], which explain that the diffusive tortuosity
Kozeny-Carmana /3 dm
2
43.44 414
36jð1/Þ2 increases as the flow regime changes from Knudsen to viscous (con-
Rumpf-Gupte /5:5 dm
2
59.99 172 tinuum). Since the pore diameter for the / ¼ 0:86 microstructure is
5:6
Happelb 2
dm 34:5c1=3 þ4:5c5=3 3c2 17.75 220 larger, the Knudsen number based on pore diameter will be lower
18c 3þ2c5=3
compared to the / ¼ 0:71 microstructure. This means that the flow
a
Kozeny constant, j, was assumed to be 4.8 as proposed by Carman [45] for a through the / ¼ 0:86 microstructure is more viscous than that
packed bed of spheres. through the / ¼ 0:71 microstructure, which results in a higher dif-
b
c ¼ 1  / is the solid fraction.
fusive tortuosity for the former. Table 1 also shows a comparison
with Fiberform, where sd was numerically calculated by Panerai
spheres instead of a complex arrangement as was taken into et al. [42]. The diffusive tortuosity of Fiberform is smaller compared
account while constructing our microstructure. to AVCOAT because the pore diameter of the fibrous microstructure
Finally, Table 1 shows the diffusive tortuosity of microstruc- is smaller leading to a less viscous flow.
tures, which is defined as the correction to the Knudsen diffusion
coefficient [49] and given as,
3. Coupled conduction-radiation using a stochastic approach
/DKn
sd ¼ ð2Þ
Deff This section describes a one dimensional random walk scheme
to couple conduction and radiation through a porous medium for a
Based on a parallel-type capillary model, the Knudsen diffusion
material with varying properties and a high temperature gradient,
coefficient is expressed as [50,51],
typically observed in an ablative heatshield. In Appendix B, the
1 development of a finite-volume, one-dimensional material
DKn ¼ dpr V th ð3Þ
3 response solver is presented. The solver is used to provide a com-
1182 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195

parison with the stochastic, walker method for simple problems, as into ‘plates’ which are analogous to ‘cells’ in a finite volume formu-
discussed in Appendix C, and an estimate of pyrolysis gas pressures lation, along the direction of the depth, z, in which the temperature
at the outlet (right hand boundary) of the DSMC simulations. Since, gradient is significant. The width of the plates is the same as that of
the walker model is one-dimensional it uses a database [41] of the discretized portions of the sample, Dz, but the cross-sectional
thermophysical properties, such as qs ; ks , and C p;s that represent a area of the plates, Ap , is taken to be sufficiently large to ensure that
homogenized mixture of the entire TPS composite, rather than there are a sufficient number of walkers to reduce the statistical
the individual microstructural components such as microballoons, noise of the material temperature and heat fluxes obtained from
fibers, and binder. the walker simulation. Note that the first plate is half a width thin-
The physical process of one dimensional energy evolution due ner to be consistent with the half boundary cell in the finite vol-
to heat conduction for a material of depth Z is modeled using Four- ume formulation. Initially, N totw number of walkers are distributed
ier’s law as, among nz plates based on the initial fractional enthalpy,
Hs;i
, of
  Htot
s
@ @ @T s the i  th plate. Therefore the initial number of walkers on the
ðqs es Þ ¼ ks
@t @z @z i  th plate, N w;i is given by,
By substituting for T s ¼ ðqs es Þ=ðqs C p;s Þ in the above equation, it can Hs;i
Nw;i ¼ Ntot
w ð11Þ
be written as, Htot
s

@ @ @2 where
ðqs es Þ ¼  ðCðzÞqs es Þ þ 2 ðDðzÞqs es Þ ð5Þ
@t @z @z
X
nz X
nz
where the drift and diffusion coefficients are, Htot
s ¼ Hs;i ¼ ðqs C p;s Ap DZÞi ðT s;i  T rs Þ: ð12Þ
i i
@ks
CðzÞ ¼ q C1p;s @z
s
ð6Þ Since each walker carries the same amount of energy, as given by
DðzÞ ¼ q kCsp;s ¼ as Eq. (9), the enthalpy of a plate at a given time is found by summing
s

the enthalpy of all the walkers on that plate at that time. Note that
Eq. (6) can further be cast in terms of the Fokker-Plank equation
since the drift and diffusion coefficients for all walkers on a given
[56],
plate are constant, the plate width should be sufficiently small in
@ @ @2 regions where these coefficients change rapidly.
ðpðz; tÞÞ ¼  ðCðzÞpðz; tÞÞ þ 2 ðDðzÞpðz; tÞÞ ð7Þ To simulate the convective heat flux boundary, N w;in number of
@t @z @z
walkers are introduced on the left-most plate at each time step
where, the normalized probability density pðz; tÞ is given as,
such that,
qs es
pðz; tÞ ¼ R Z Ntot
qs es dz Nw;in ¼ ðQ in Ap Dtw Þ w
ð13Þ
0
Htot
w
with the restriction that the enthalpy of the system per unit area,
RZ Although the application of a convective heat flux boundary violates
0
qs es dz, remains constant and the terms on the right-hand side RZ
the restriction that the quantity 0 qs es dz should remain constant as
of Eq. (7) are known as the ‘‘drift” and the ‘‘diffusion” terms, respec-
tively [56]. The corresponding stochastic differential equation may a function of time in order for Eq. (10) to be valid, the overall change
be written as [57], in the system enthalpy is less than 0.01% for the typical heat fluxes
qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi experienced by the Orion heatshield and the duration of walker
dvt ¼ Cðvt Þdt þ 2Dðvt ÞdW t ð8Þ simulation. Since the walker time step Dt w is related to the displace-
ment of walkers (see Eq. (10)), it is estimated by assuming that the
where vt is a random variable at time t, such that vt 2 (0,Z), and dW t displacement is at least four times smaller than the plate width.
represents a Wiener process. In this context, the position of Brown-  
Dz2 Dz
ian particles, also called ‘‘walkers”, are random and each walker car- Dtw ¼ min ;
ries a constant amount of energy [22], 32 maxðDðzÞÞ 6 maxðCðzÞÞ

Htot N w;in walkers are introduced within a thin region from the bound-
dHw ¼ s
ð9Þ ary, shown as the dashed green line on the left most plate in
Ntot
w
Fig. 1(c), which is characterized as the average distance that a
where, walker travels in a time step before colliding with the plate wall
Z Z
[22] and for the i  th plate is calculated as,
Htot qs C p;s Ac ðT s  T rs Þdz pffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
s ¼
0 hdcw;i i ¼ 1:755 as;i Dtw ð14Þ
is the initial total system enthalpy relative to a reference enthalpy In a heatshield application, where the convective heat flux is
and N tot
w is the initial total number of walkers. Eq. (8) can be solved
highest on the left boundary exposed to the hypersonic boundary
numerically using the Euler-Maruyama approximation [58], where layer, N tot
w should be selected such that N w;in is at least five per time
the equation for the displacement of the walkers is given as, step. It is easy to see from Eqs. (11) and (13) that N tot
w scales linearly
qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi with the initial temperature gradient ðT s  T rs ÞZ 1 for a given input
dsw ¼ vtþDtw  vt ¼ Cðvt ÞDt w þ C 2Dðvt ÞDt w ð10Þ
convective heat flux, Q in . In addition, the reference temperature, T rs ,
When the material thermal properties are constant, CðzÞ ¼ 0 and is chosen such that the initial system enthalpy relative to the ref-
the mean displacement of walkers is zero, as discussed in Ref. erence enthalpy, Htot tot
s , is a minimum. For a low Hs , the required
tot
[22]. In our case because there are large thermal gradients, we N w to obtain a numerically correct solution is less than that for a
retain both the drift and diffusion terms. high initial system enthalpy. Note that T rs is taken to be slightly less
Our implementation of the walker approach through a syntatic than the minimum temperature in the domain, to ensure that there
foam is described in Fig. 1(b) and (c). The material is discretized is a sufficient number of walkers initially in these regions. The
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195
right-most isothermal boundary is treated such that the new walk-
ers are introduced or removed from the region of the plate exclud-
ing dcw distance from its interface in order to maintain a constant
outlet plate temperature, T s;out .
In order to couple radiation with conduction, the interface
between two adjacent plates is treated as a wall through which
walkers pass through as either radiative or conductive walkers.
This is achieved by first detecting the walkers that can potentially
cross the interface or those that lie within a distance of hdcw;i i from
the interface with a neighboring plate. When a walker in this
region crosses the interface, the probability of radiative emission,
Ptrans , is compared with a random number taken from a uniform
distribution.
Vignoles [22] derived an expression for the probability of radia-
tive emission as,
! profile along the z direction serves as an input to the random walk
4rT rs hjdcw;i ji
3
Ptrans;i ¼ min ;1
ks;i
which he demonstrated for low temperature gradients. In this work,
it is modified to take into account high temperature gradients typ-
ical of ablative heat shields. The radiative transition probability is
given by the ratio of radiative flux emitted from the interface to
the conductive flux at the interface,
Q rad  Q r
Ptrans;i ¼
Q cond  Q rcond
By applying the Stefan-Boltzmann law for radiative heat flux and
Fourier’s law for conduction [59], the transition probability may
be written as,
rðT 4s;i  T rs 4 Þhjdcw;i ji
Ptrans;i ¼
ks;i ðT s;i  T rs Þ
which simplifies to,
rðT 2s;i þ T rs 2 ÞðT s;i þ T rs Þhjdcw;i ji
Ptrans;i ¼
ks;i
If the selected random number is larger than Ptrans , the walker
continues its movement to the neighboring plate as a conduction
walker. If on the other hand, it is smaller than Ptrans , the walker
is identified as a radiative walker and is emitted from the i  th
plate to the neighboring destination plate. The walker can subse-
quently be absorbed by the destination plate, depending on
whether a second selected random number is lower than the prob-
ability of absorption, which is equal to  ¼ 0:9. When the walker is
absorbed by the i  th plate, it is assigned randomly to any part of
the plate except for the portion hdcw;i i from the neighboring inter-
faces. These simulation rules ensure that walkers are radiated, on
average, over a distance equal to half of the plate width. If the
walker is not absorbed, then it reflects back to the plate it was
emitted from and is re-checked for absorption on that plate in
the same manner. A radiative walker may go through a number
of such reflections if the probability of absorption is low.
4. Flows and heat transfer through a syntactic foam
Due to the order of magnitude difference in the time scales
required for a gas flow through a microstructure to reach steady
state for a given material temperature profile and that required
for the thermal response of the microstructure, the two phenom-
ena can be loosely coupled and simulated in an iterative fashion.
Here, one iteration refers to a DSMC simulation followed by the
subsequent material thermal response using the random walk
method. In Section 4.1, a study is performed with and without
the inclusion of heat conduction to understand the relative contri-
1183
butions of different heat transfer processes. In a second study dis-
cussed in Section 4.2, the effect of collisions between the boundary
layer and pyrolysis species on the convective heat transfer to the
material is simulated using DSMC, with inlet and outlet partial
pressures obtained from the MR solver. Note that in both of these
studies chemical reactions are not modeled.
The coupling between the gas dynamic and material response
simulations are the same for both studies presented in Sections
4.1 and 4.2, which is summarized in Fig. 2. For a given initial mate-
rial temperature, a steady state gas flow solution obtained from
DSMC provides the convective heat fluxes on the material and
the distribution of gas temperature through its interstitial voids.
The heat fluxes over a transverse x-y plane passing through the
cross-section of a microstructure are averaged to obtain a 1-D pro-
file varying as a function of depth, Z. This one dimensional heat flux
simulation described in Section 3. The enthalpy contributed by the
convective heat transfer is modeled as walkers entering within a
thin region close to the boundary of each plate, as given by Eq.
(14). By the end of first iteration, the random walk method gives
a time accurate solution of the material thermal response along
the depth by taking into account conduction, radiation, and
convection.
The updated one dimensional profile of material temperature
on each plate is mapped back onto the three dimensional microbal-
loon geometry panels as follows. First, the triangulated panel of the
microballoons are associated with a corresponding plate based on
the panel’s z Cartesian coordinate. The convective heat fluxes
obtained from DSMC for all microballoon panels that are associ-
ated with a plate are fitted to a Gaussian distribution. Using the
standard deviation in heat flux distribution, the material tempera-
ture is also fitted to a Gaussian distribution with its mean equal to
the average temperature of the plate. Based on this information,
the gradient dQdTcons v is calculated for each plate and a new tempera-
ture is assigned to the panel which is in proportion to the convec-
tive heat flux experienced by that panel. With the newly assigned
temperature of the material morphology, another DSMC simula-
tion is run to update the convective heat flux imparted on the
material.
4.1. Relative importance of heat transfer mechanisms
The input conditions for the first DSMC simulation (iteration
one) are given in the first column of Table 3. The inlet to the DSMC
domain was simulated as half-Maxwellian and the pressure correc-
tion boundary condition discussed in Appendix A was applied. The
inlet gas pressure is estimated using the fact that the gas pressure
at the surface of a non-ablating heat shield is roughly twice the
dynamic pressure [13,60]. Using a freestream gas mass density of
1.84  105 kg
m3 at 80 km altitude and assuming a spacecraft
velocity of 7500 m
s1, the inlet gas pressure was estimated to be
1035 Pa. The material was initialized with a uniform temperature
of 300 K and the inlet gas temperature was assumed to be
2100 K, which is close to the peak heating temperature experi-
enced by the Orion heat shield. A pressure drop of 300 Pa is
assumed across the material depth of 527 lm such that the bulk
velocity of the boundary layer gas through the microstructure does
not exceed more than 2 m
s1, thereby imitating a diffusion driven
boundary layer gas flow. Note that the pyrolysis gases are not mod-
eled in this subsection.
Fig. 4 shows the results from two iterations of DSMC and walker
simulations for the cases without and with the inclusion of global
conductive heat transfer. Although radiation was simulated in both
cases, its contribution was found to be negligible for this input con-
dition. Starting with the case with no heat conduction, the convec-
1184 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195

Table 3
Input conditions and numerical parameters for the DSMC simulationsa.

Parameters Flow of only boundary layer species Counter flow through pyrolysis Counter flow verification study without
(Iteration 1) zone geometry
Model depth, Z/(lm) 530 530 –
Porosity, / 0.71 as shown in Fig. 5a –
Inlet heat flux to the material, 20 20 –
Q in /(W
cm2)
Inlet boundary layer gas pressure, 1035 2300 115
P bl
in /(Pa)
Inlet pyrolysis gas pressure, P py
in /(Pa)
– 1000 105
Outlet boundary layer gas pressure, 735 2300 105
P bl
out /(Pa)
Outlet pyrolysis gas pressure, P py out /(Pa)
– 2470 115
Inlet gas temperatureb, T in;g /(K) 2100 2000 2100
Outlet gas temperatureb, T out;g /(K) 300 500 2100
Material temperature, T in;s /(K) 300 as shown in Fig. 5c –
Inlet Knudsen numberc, Knin 1.395 0.674 11.24
Outlet Knudsen numberc, Knout 0.154 0.113 11.54
Time step, Dt d /(s) 1.0  108 8.0  109 5.0  108
FNUMd 8.0  105 8.0  105 1.75  105
Number of particles, N 2.7  107 7.3  107 1.7  106
Number of collision cells 7.2  105 1  106 6.5  104
a
Boundary layer and pyrolysis species are assumed to be atomic oxygen and CO, respectively.
b
Both boundary layer and pyrolysis species have the same temperature.
c
For the calculation of Knudsen number, the average microballoon diameter of 4.7  106 lm is used.
d
FNUM is the number of actual molecules represented by one computational particle.

tive heat flux calculated from the first DSMC simulation is shown
in Fig. 4a where it can be seen that it is 19.5 W
cm2 on average
on the front portion of the material and decreases rapidly to zero
within 125 lm depth, as the gas quickly accommodates to the
material temperature. Using this convective heat flux, the material
temperature profile generated from the walker simulation is
shown in Fig. 4b. The walker simulation was run for 25 ms, the
length of time that it takes the material to reach the gas tempera-
ture. Note that the DSMC simulation requires about 0.3 ms to reach
steady state, a time sufficiently short compared to the material
simulation such that the two may be loosely coupled. When the
second iteration is performed using the material temperature pro-
file from iteration one, the DSMC predicted convective heat fluxes
decreased from 19.5 to 15 W
cm2 as shown in Fig. 4a since the
material temperatures have increased, thereby slowing down the
heat transfer. Since the gas essentially accommodates to the mate-
rial temperature within 125 lm depth, the convective heat flux is
only important in the front section of the material and if these iter-
ations are continued further, the material temperature within
125 lm will increase until the convective flux is reduced to zero.
Next, the effect of conduction (Q cond – 0) in addition to convec-
tion was simulated using the random walk approach and the
DSMC/walker iterations were performed in a manner similar to
the no conduction case. The walker simulation started with
N tot
w ¼ 800; 000 initial total number of walkers in the domain and
a time step, Dt w , of 5  106 s, such that the number of walkers
entering from the left boundary at each time step, N w;in , was eight.
Fig. 4b shows that the material temperature profile with global
conduction is much flatter than that obtained without global con-
duction. During the first iteration (25.3 ms), the heat is conducted
deeper into the material and the temperature of the material
increases beyond the average gas temperature, as opposed to the
case without conduction. (Note that the gas temperature is the
same as the material temperature profile without global conduc-
tion (Q cond ¼ 0) at 25.3 ms.) The one dimensional material temper-
ature profile obtained from the thermal response is used to assign
temperatures to the microballoon panels. Fig. 4c shows that the
temperature assigned to the three dimensional structure is
smoothly varying over the spherical microballoons. With a subse-
quent DSMC simulation followed by a walker simulation for a
duration of 25 ms, the thermal response for the second iteration
shows a nearly uniform increase in the material temperature pro-
file within the first 125 lm and the temperature profile looks
much flatter than the corresponding profile obtained without con-
duction. From this analysis, we conclude that global conduction is
the primary mechanism to transfer heat deeper into the
microstructure.
4.2. Analysis of gas flow and thermal response during pyrolysis
First the MR solver is used to simulate a 3 cm material sample of
VISTA [41] at reentry conditions corresponding to an altitude of
75 km for an Orion-like spacecraft returning from the International
Space Station (ISS) [61]. At this altitude, the peak convective heat
flux is 20 W
cm2 [61,62], and for the spacecraft velocity of
7600 m
s1 and free stream gas density of 4.34  105 m3 [62],
the estimated boundary layer gas pressure at the peak heating
location is 2300 Pa for a non-ablating heatshield. The sample is ini-
tialized with a uniform material temperature of 298 K and is
exposed to a constant heat flux and gas pressure boundary condi-
tions at the left end, whereas the right end boundary is kept as adi-
abatic and impermeable. Exposing the sample for 2 s leads to
pyrolysis within first 530 lm from the exposed end, which is taken
to be the microstructure depth (Z) used in the DSMC simulation.
The output obtained from the MR solver is shown in Fig. 5.
Fig. 5a shows the pyrolysis zone characterizing the increase in
the material density from 310 to 535 kg
m3 and the decrease in
porosity from 0.86 to 0.76. Using the one dimensional porosity pro-
file a microstructure model for the DSMC simulation was created
by varying the number of microballoons as a function of depth,
as shown in Fig. 7. The new microstructure was composed of 224
microballoons in comparison to that used for the study in Sec-
tion 4.1, which had 282 microballoons for a / ¼ 0:71. The effect
of microballoon shape change, partial opening, or wall thickness
reduction are not considered primarily because the DSMC time
scale is much shorter (0.3 ms) than the time scale for a microbal-
loon to equilibrate to a nearly uniform temperature. A finite ele-
ment calculation with ABAQUS [63] where a few panels of a
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195 1185

(a) Average convective heat flux as a (b) Thermal response of the material as
function of depth for two iterations - no a function of depth for two iterations.
conduction.

(c) Microballoon panel temperatures based on 1-D ma-

terial plate profile at t=25.3 ms, after first iteration
including conduction.
Fig. 4. Comparison of predicted DSMC convective heat fluxes and material temperatures obtained from the walker simulations as a function of iteration number and depth
into the material for a virgin syntactic foam of 0.71 porosity, boundary layer flow only, with and without heat conduction.

microballoon were assigned a temperature of 800 K and the
remainder were initialized at 300 K showed that it took 8 ms for
the diametrically opposite panels to reach 700 K. Therefore, we
assume that all panels belonging to a microsphere pyrolyze
together.
The DSMC pressure boundary conditions have been defined
using the output of the MR solver. It can be seen that the total
gas pressure predicted by the MR solver shown in Fig. 5b increases
from the imposed boundary layer pressure of 2300 to 4770 Pa. We
assume that the boundary layer pressure is 2300 Pa throughout the
material because our sample size is small and initially filled with
only boundary layer gases. The pyrolysis species pressure is esti-
mated based on the surplus pressure over 2300 Pa into the
microstructure, as seen in Fig. 5b. This gives a surplus pressure at
the outlet of the DSMC domain, P py out , of 2470 Pa whereas at the
inlet, P py
in , is taken as 1000 Pa, which is the average surplus pressure
within first 150 lm depth. Note from Fig. 5b that the pressure pro-
file does not change much from t = 2 to 2.04 s, which is a duration
of time longer than the walker simulation.
The DSMC gas temperature at the inlet is estimated such that
the total convective heat flux contribution at steady state from
both boundary layer and pyrolysis species is 20 W
cm2. At the
outlet of the DSMC domain, the gas temperature is kept slightly
lower than the temperature of the microstructure at Z = 530 lm,
to represent the influx of colder gases from the inside of the
microstructure. The DSMC boundary conditions are summarized
in the second column of Table 3.
Finally, the material properties shown in Fig. 5c and d from the
MR solver provide the remaining material characterization
required for the DSMC and walker simulations. The material tem-
perature profile at t = 2 s, shown in the former subfigure is used to
initialize the microstructure temperature, T s , in DSMC as well as
assign initial number of walkers in the random walk simulation
(Eq. (11)). The variation of thermophysical properties, ks and C p;s ,
which depends on the temperature and the fractional amount of
char and virgin phase, is shown as a function of depth in Fig. 5d.
Note that the material properties shown in Fig. 5a and d hardly
change during the random walk simulation. The variation in these
properties and the material density as a function of depth are used
to calculate the drift and diffusion coefficients on each plate in the
random walk simulation, as per Eq. (6). It is interesting to note that
the drift and diffusion terms, on the right side of Eq. 2, have com-
parable contribution to the thermal response of the material, as
shown in Fig. 6 for the initial material temperature distribution.
1186 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195
(a) Material density and porosity at t=2 s.
(c) Material temperature at t=2 s.
Fig. 5. Material and gas macroparameters obtained from the MR solver as a function of depth. MR profiles at t = 2 s are used to estimate the input conditions for the DSMC and
walker simulations. The DSMC partial pressures of boundary layer and pyrolysis species estimated from the MR solver total pressures are shown in (b).
Fig. 6. Drift and diffusion terms shown on the right side of Eq. (5) calculated based
on the initial temperature profile and thermophysical properties shown in Fig. 5.
Turning now to the DSMC predictions, Fig. 7 shows the flow
macroparameters obtained from DSMC, which took 0.5 ms to reach
steady state. Fig. 7a shows the gas temperature through the
microstructure, which varies mainly as a function of depth and
was found from the simulation to be the same for both boundary
layer and pyrolysis species. It can be seen in Fig. 7b that the spatial
(b) Total gas pressure at t=2 and 2.04 s.
(d) Material conductivity and specific heat
at t=2 s.
variation of the boundary layer mole fraction is fairly uniform with
slightly more boundary layer species at the inlet and more pyroly-
sis species at the outlet. The velocity contour field of the pyrolysis
gases is seen in Fig. 7c, where the gas velocity magnitude is within
30 m
s1 and is directed primarily in the -z direction, consistent
with the input conditions given in Table 3 which show that the
pyrolysis pressure gradient is larger than that of the boundary
layer gases. It is seen that there are some locations where the gas
velocity is positive (z), which can be understood by looking at
the winding route the streamlines take to flow out of the structure,
as shown in Fig. 7d and e. At locations such as A, B, C, and D shown
in Fig. 7c, it is observed that some streamlines flow in the +z direc-
tion into the material. The boundary layer gases are convected with
the pyrolysis gases, hence their velocities and streamlines (not
shown) are similar to pyrolysis gas velocities.
The relative importance of gas-gas versus gas-surface collisions
can also be estimated from the DSMC simulations. Fig. 8 shows the
elastic gas-gas collision frequency per cubic meter of interstitial
void volume, fg , and the gas-surface collision frequency per square
meter of microballoon surface area, fs , for same and cross species.
Fig. 8a shows that the counter species gas-gas collision frequency,
fbl;py
g , is highest and increases at a faster rate along the depth than
that for individual species, fbl;bl
g and fpy;py
g , and the collision fre-
quency values obtained from the DSMC simulations agree well
with those obtained using the formula for the VHS gas [10], where
the number density and temperature required in the formula is
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195 1187

(a) Gas temperature. (b) Boundary layer species fraction.

(c) Pyrolysis gas velocity. Note that the species (d) Streamlines at location A and B.
move primarily in the -z direction towards the
boundary layer gases.

(e) Streamlines at location C and D.

Fig. 7. Contours of macroparameters and streamlines of pyrolysis species obtained from DSMC for material porosity shown in Fig. 5a.

taken from the DSMC solution along the material depth. This com- results, the ratio of the number of counter species gas-gas and total
parison also establishes that the mesh is resolved in accordance gas-surface collisions,
with the observed macroparameters and the DSMC results are con-
verged. Fig. 8b shows that fs , is fairly uniform into the material and fbl;py
g V v oid
agrees well on average with the analytical values of 5.18  1025 ðfbl py
s þ fs ÞA
and 3.1  1025 m2
s1 for boundary layer and pyrolysis species,
respectively. These values are calculated from Eq. (A.1) given in can be calculated, where V v oid and A are the interstitial void volume
the appendix, by assuming s  0, which implies that the bulk of 5.14  1011 m3 and the microballoon surface area of
velocity is much smaller than the thermal velocity. Using these 1.57  106 m2, respectively. For the given boundary layer input
1188 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195

(a) Gas-gas collision frequency per cubic (b) Gas-surface collision frequency per
meter. square meter.
Fig. 8. Comparison of gas-gas and gas-surface collision frequencies for different species obtained from the DSMC simulation. The curves designated as ‘‘semi-analytic” are
obtained by using fg for a VHS gas [10], where the number density and temperature required in the formula are taken from the DSMC solution.

conditions at 75 km altitude, the number of gas-gas collisions are
about 6.7 times higher than gas-surface collisions.
Given the importance of gas-gas collisions for boundary layer -
pyrolysis counter flows, even at higher altitudes, we next consider
how the inclusion of the DSMC convective heat fluxes impacts the
material temperature compared to the traditional MR solver mod-
eling. Starting with Fig. 9, the convective heat fluxes obtained from
the DSMC simulation are compared with those obtained from the
MR solver. Fig. 9a shows that the convective heat flux due to pyrol-
ysis species projected on the microballoon panels is relatively

(a) Surface projections of convective heat fluxes due to pyrolysis species.

(b) Convective heat flux averaged over ma- (c) Transpiration cooling obtained from the
terial cross-section (x-y). MR solver.
Fig. 9. Surface macroparameters obtained from the DSMC simulation and convective heat flux from the MR solver.
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195
higher and positive within first 125 lm from the exposed (left) end
and further into the material remains within 2 W
cm2 depend-
ing on the relative local gas and material temperatures. Fig. 9b
shows the variation of average convective heat fluxes as a function
of depth. At the exposed end, the total convective heat flux is
20 W
cm2, as specified, of which a contribution of 7 W
cm2 is
due to pyrolysis species. The DSMC convective heat flux due to
pyrolysis species may be directly compared with the transpiration
cooling term from the MR solver, i.e., the second term on the RHS of
Eq. (B.1), which is shown in Fig. 9c. It can be seen in the figure that
the magnitude of the convective heat flux obtained from the MR
solver is within 2 W
cm2 even within first 125 lm from the
exposed end of the material because the interaction of out flowing
pyrolysis gases with boundary layer gases is not taken into
account.
In order to show the effect of including the DSMC generated
internal convective heat fluxes in a boundary layer - pyrolysis
counter flow on the material temperature profile, we have run
the MR and walker simulations for two cases for the same total
(a) Material temperature evolution for
no transpiration cooling in MR solver
and no internal DSMC convective heat
fluxes in the walker simulation.
(c) Material temperature evolution for
full MR model and walker simulation
using DSMC internal convective heat
fluxes.
Fig. 10. Comparison of material temperature evolution and conductive heat flux obtained using the MR solver and walker method without and with inclusion of internal
convective heat fluxes.
1189
convective heat flux of 20 W
cm2 at the left, inlet boundary. In
the first case, the temperature evolution with time is obtained
from the MR solver without including transpiration cooling and
is compared with the walker approach without the internal, DSMC
convective heat fluxes. In the second case, both models are rerun
with the inclusion of their respective internal convective heat
fluxes. Although radiation was simulated in both cases, its contri-
bution was found to be negligible. For the first case, Fig. 10a and
b show that the evolution of the material temperature and conduc-
tive heat fluxes agree well between the two approaches. However,
when the second case is run, as shown in Fig. 10c and d, significant
differences can be observed in these two quantities, particularly in
the region of the material closest to the boundary layer. When the
transpiration cooling term is included in the MR solver, the mate-
rial temperature profile does not vary much within 20 ms, as seen
from Fig. 10c because of the cooling effect of pyrolysis gases. In
contrast, when the internal convective heat flux profile obtained
from DSMC is used in the random walk simulation, there is a con-
siderable increase in the material temperature for only 20 ms of
(b) Conductive flux at 2.02 s for condi-
tions in Fig. 10a.
(d) Conductive flux at 2.02 s for condi-
tions in Fig. 10c.
1190 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195
exposure time and as Fig. 10d shows at 2.02 s the difference in con-
vective heat transfer affects the conductive heat transfer. These
results suggest that MR solvers will underpredict the material tem-
perature profile evolution because they do not model the detailed
collision dynamics as was done in DSMC.
5. Conclusion
A multi-scale modeling approach has been demonstrated to
understand the complex flows through a porous, syntactic AVCOAT
TPS material using DSMC and the random walk methods. A micron
- scale model consisting of phenolic microballoons and silica fibers
glued together by a binder of novolac epoxy has been constructed
and the transport of boundary layer and pyrolysis gas species has
been modeled through this material model using novel unstruc-
tured AMR/Octree grids. New pressure boundary conditions con-
sistent with the slow speed flow inside the material were
developed to relate the DSMC inlet and outlet species conditions
to those of larger length scale material response solvers. A one-
dimensional material response solver was developed to enable
the development of pressure boundary conditions as well as test
heat transfer mechanisms. The study represents the first time that
the boundary layer and pyrolysis counter flows through a porous
material have been modeled. Since we are interested in the ther-
mal response of the TPS material during extreme reentry condi-
tions with high thermal gradients, a heat transfer approach that
can model both conduction and radiation through a material with
complex morphology was developed. To account for spatially vary-
ing thermophysical properties, we generalized the stochastic
walker model approach to account for both heat advection and dif-
fusion through the material. Comparison of the approach with the
usual finite-volume formulation for two model problems showed
excellent agreement. Although the random walk method is compu-
tationally more expensive than a finite-volume formulation, it has
the promise of allowing for a full three-dimensional treatment of
the material morphology in future work.
The simulations present a number of important results for the
high-temperature TPS community. First, the DSMC simulations
used to obtain the permeability through our AVCOAT microstruc-
ture model with two different porosities were found to be on the
same order as those of Omidy et al. [41] and compared to a fibrous
TPS was more permeable. Furthermore, the DSMC simulations
reveal the intricate, winding path that the gas streamlines take
through the microstructure and the relatively high collision rate
between boundary layer and pyrolysis gas species compared to
gas-microballoon surface collisions. The slow velocity, high colli-
sional flow has the effect of achieving quick thermalization
between gas species as well as gas-material temperature. In terms
of material response, it was found that global conduction, which
would occur due to the novolac epoxy binder dominates compared
to convective and radiative heat transfer. Yet, due to the complex
transport through the material, the interaction of boundary layer
and pyrolysis species causes the pyrolysis species to heat up and
impart a positive heat flux to the microstructure. This leads to an
increase in material temperature and conductive heat flux within
the first 200 lm in just 20 ms. Such detailed treatment of the inter-
action of boundary layer and pyrolysis species, which is ignored in
the finite-volume type-2 MR solvers, may in fact cause them to
underpredict the TPS material temperature.
Conflict of interest
There are no conflicts of interest associated with this work.
Acknowledgment
The research is being performed at the University of Illinois
Urbana-Champaign is supported by an Early Stage Innovation
(ESI) NASA Grant No. NNX 16AD12G with computer time on
NASA/Pleiades - Award STMD-16-676 and the Blue Waters
sustained-petascale computing project, which is supported by
the National Science Foundation (awards OCI-0725070 and ACI-
1238993) and the state of Illinois. Blue Waters is a joint effort of
the University of Illinois at Urbana-Champaign and its National
Center for Supercomputing Applications. We would also like to
thank Dr. Gerard Vignoles for the helpful discussions we had on
his hybrid walker method and Dr. Revathi Jambunathan for the dis-
cussions while improving the CHAOS solver.
Appendix A. DSMC boundary conditions for simultaneous
boundary layer and pyrolysis gas flows
In order to simulate the counter flow of two species, as shown
in Fig. 1(b), first, the boundary layer and pyrolysis species are ini-
tialized on the inlet and outlet planes, respectively, as half-
Maxwellian distributions with zero bulk velocities. The initialized
particles may acquire a bulk velocity through collisions with the
particles in the vicinity of the boundaries if there are pressure gra-
dients in the domain.
To simulate a half-Maxwellian boundary, the number flux of
molecules entering through a boundary surface in the x-y plane
from an external stationary equilibrium gas is calculated as [10],
nb V mp;b pffiffiffiffi
gb ¼ pffiffiffiffi ðexpðs2 cos2 hÞ þ ps cos hð1 þ erfðs cos hÞÞÞ ðA:1Þ
2 p
where the flow parameters, nb ; V mp;b , and T b are specified at the
boundary and h is the angle between the inward surface normal
and the streamwise direction (hin ¼ 0 and hout ¼ p). These bound-
ary layer computational particles are introduced on the inlet plane
using a half-Maxwellian distribution, where the thermal velocities,
w0 ¼ w  W, are sampled from [W, 3V mp ], such that the instanta-
neous velocities in the streamwise direction are generated as
w ¼ ðW þ 3V mp ÞRf . By applying the acceptance-rejection method,
these values are accepted only if a new random number Rf is less
than or equal to the probability,
 
ð2bw0 þ sÞ 1 s 1
PHF ¼ exp þ ðs  ðs2 þ 2Þ2 Þ  b2 w02 ðA:2Þ
s þ ðs2 þ 2Þ2
1
2 2
Otherwise, the velocities are recomputed using a new random num-
ber. At the outlet, w0 of the pyrolysis gases is sampled from the
interval [-3V mp , -W], such that w ¼ ðW  3V mp ÞRf and the
acceptance-rejection is performed in a similar manner using the
probability,
 
2ðbw0 þ sÞ 1 3 2 s pffiffiffiffiffiffiffiffiffiffiffiffiffi
PHF ¼ 1
exp þ s þ s2 þ 2Þ  b2 w02 ðA:3Þ
s  ðs2 þ 2Þ2 2 4 2
In addition to adding particles, at the outlet boundary, a con-
stant back pressure of boundary layer species needs to be main-
tained, since only a small depth of the actual microstructure is
modeled in DSMC and without a pressure boundary condition,
boundary layer gases would incorrectly accelerate exceeding
velocities of 300 m
s1. As mentioned earlier, the gas flow in the
microstructure does not exceed more than 50 m
s1 [9]. For
pyrolysis species, a constant back pressure is maintained at the
inlet plane.
To impose a partial pressure of species, s, at a given tempera-
ture,at either the inlet or outlet, the method of Wang et al. [64]
is followed. For every s time steps, in each cell, j, adjacent to the
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195 1191

boundary, the local partial pressure, P sj , is computed from the spe- partial pressure of species decreases from P bl py
in ¼ P out = 115 Pa to
cies number density and temperature sampled for s time steps as, Pbl py
out ¼ P in = 105 Pa and the temperature is maintained within 5%

Psj ¼ nsj kb T sj ðA:4Þ of the specified value in the domain, as can be seen in Fig. A.11a.
Since the specified flow parameters at both boundaries for the
where two species are equal in magnitude, the flow macroparameters of
Ptþs the two species are nearly symmetrically opposite, as seen in
i¼t ns;i
j Fig. A.11. Fig. A.11b shows that the number density is as specified
nsj ¼ ðA:5Þ
s at the half-Maxwellian boundary and is within 1% of the expected
Ptþs s;i number density of 3.6  1021 m3 at the outlet. It can be seen that
i¼t T j
T sj ¼ ðA:6Þ the bulk velocity of boundary layer gases is in the z direction and
s
that of pyrolysis gases, in the z direction, with a maximum mag-
and the local speed of sound and number density in the j  th cell at nitude of 20 m
s1 at the respective Maxwellian boundaries, which
the boundary are computed as, decreases towards the pressure boundary. A non-zero bulk velocity
sffiffiffiffiffiffiffiffiffiffiffiffiffi at the half-Maxwellian boundary is seen at steady state due to the
cs kb T sj gradients in the flow. Thus, by controlling the species pressures at
asj ¼ ðA:7Þ
ms the inlet and outlet as described above, a subsonic counter flow
P s through a channel can be simulated even for very low pressure gra-
nsb ¼ s b ðA:8Þ dients across the domain.
T b kb

Based on these values, the corrected streamwise velocity of each Appendix B. Finite-volume material response solver
particle in the j  th cell, ws;c
j;p is
The MR code solves for the energy and gas continuity equations
Psj  P sb in a loosely coupled manner [65]. The time rate of change of energy
ws;c
j;p ¼ wsj;p  s s s ðA:9Þ
m nb aj of the mixture of gas and solid phase is given as [65–67],
 
where the positive and negatives signs are used for the inlet and @ @ @T @ @Q rad
ðqeÞ ¼ ks  ð/wg qg hg Þ þ ðB:1Þ
outlet boundaries, respectively, and the corrected bulk velocity at @t @z @z @z @z
the boundaries is given by,
where, the three terms on the right-hand side account for the con-
Pp¼Ns tribution due to heat conduction, convection between pyrolysis
j ws;c
j;p
W sb;j ¼ ðA:10Þ gases and the solid phase, and radiation inside the material. Note
Nsj
that in a one dimensional formulation, the internal cells have two
P sb P sj faces which participate in radiative heat transfer, resulting in the
If the number density correction factor ms ðasj Þ2
> 0, then the half- net radiative energy received by the i  th plate [59],
Maxwellian number flux at the pressure boundary is computed @Q rad r 4
¼ ðT  2T 4i þ T 4iþ1 Þ
using Eq. (A.1) and the particle velocities are assigned by perform- @z 2   i1
ing acceptance-rejection method using the probabilities given in
Eqs. (A.2) or (A.3), at the respective boundaries. Note that the partial Similar to the walker model, the adjacent finite-volume cells are
pressure of species is not imposed on both boundaries, because considered as two parallel gray and diffuse plates.
when the pressure gradient across the microstructure is small, the When pyrolysis gases are present, the internal energy of the
fluctuations in the corrected velocities calculated using Eq. (A.10) solid and gas phase mixture, qe, and gas enthalpy, qg hg , are given
can cause an unbounded growth in pressure at the boundaries. as [65–67],
To demonstrate the application of these boundary conditions, a  
qe ¼ qs es þ / qg eg þ 12 qg w2g
simple channel flow case with specular side walls is simulated
without any embedded microballoons for the flow parameters qs es ¼ qv ev þ qc ec
specified in the third column of Table 3. From the half- qg hg ¼ qg eg þ 12 /qg w2g þ P
Maxwellian boundary to the pressure correction boundary, the

(a) Pressure and temperature. (b) Number density and streamwise velocity.
Fig. A.11. Macroparameters along the depth for a subsonic flow through a microchannel passage with specular side walls and without an embedded microstructure
geometry.
1192 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195
where the term 12 /qg w2g is small and can be ignored because the
flow is subsonic. The velocity of the pyrolysis gas is approximated
using Darcy’s law [65–67], which is a simplified form of the gas-
momentum equation given as,
K @P
wg ¼ 
l @z
where K is the permeability discussed earlier in Section 2.3. The
continuity equation for gas flow may be expressed as [66,67],
@ @
_
ð/qg Þ þ ð/qg wg Þ ¼ x
@t @z
The first and second terms on the left-hand side denote the time
rate of change of density and the convective heat flux of the gas,
whereas the right-hand side term accounts for the rate of produc-
tion of pyrolysis gas mixture, obtained by the solid phase continuity
equation [65–67],
   s  s
@ qv X s Ts q  qs wa
x_ ¼  ¼ Aa exp  a qsv s s c
@t s
T qv
In this equation, the total production of pyrolysis mixture is given in
the form of Arrhenius equation for each pyrolysis species, s.
For verification of the MR solver, the standard ablation test case,
described in Ref. [68], was simulated for an open source fibrous
material, TACOT. In this test case, a five centimeter sample of
TACOT is heated on one side after 0.1 s at 1664 K for the duration
of 60 s at a constant atmospheric pressure of one bar at the
exposed (left) end and an adiabatic boundary condition on the
right end. To start the simulation, the pyrolysis gases are assumed
to occupy the pores at a pressure equal to the surface pressure of
one bar, which is a standard practice in MR solvers that do not
model species elemental composition [18,66,67], and the material
is initialized with a temperature of 298 K. Fig. B.12a shows that the
MR solver results are in good agreement [9] with the temperature
profiles at various depths predicted by FIAT and PATO/PAM_1. The
temperature as a function depth at three different time instances is
also found to be in a good agreement with the PATO/PAM_1 solver,
as shown in Fig. B.12b.
Appendix C. Comparison of walker and finite-volume heat
transfer approaches
For verification of our implementation of the random walk
approach, the MR solver was run without pyrolysis gas generation,
i.e., only the contributions from conduction and radiation were
(a) Material temperature as a function of tra-
jectory time at six thermocouples.
Fig. B.12. Code-to-code verification of the MR solver for the test case in ablation workshop one [68].
taken into account in Eq. (B.1). The first problem was designed to
test the approach for varying thermophysical properties along
the material depth to verify the implementation of the drift term
in Eq. (10). A sample of virgin AVCOAT of depth, Z = 527 lm was
considered with material conductivity, specific heat, and density
that is assumed to vary along the depth from 0.3 to 0.1 W
m1
K1,
1600 to 2000 J
kg1, and 267.5 to 535 kg
m3, respectively, and an
assumed initial linear temperature distribution from 1000 to 500 K
along the depth, which is low enough for the radiative heat transfer
to be negligible. Note that the range of variation of thermophysical
properties is in the same ballpark as shown in Fig. 5d for the pyrol-
ysis case. Also, the NASA database [69] for material AVCO 5026-H/
CG, reports specific heat values varying between 1457 to
1926 J
kg1
K1 for virgin and char phase. At the left end, a conduc-
tive heat flux, Q in , of 80 W
cm2 was imposed, which is on the
higher end of the spectrum of heat fluxes potentially experienced
by the Orion heatshield, and the right end was assumed to be
isothermal. The sample was discretized into 16 plates along the
depth, where the first plate is one-half in width of the rest of the
plates. The case was started with 400,000 initial total number of
6
walkers, N tot
w , in the domain and a time step, Dt w , of 5  10 s, such
that the number of walkers entering from the left boundary at each
time step, N w;in , was 12.
Fig. C.13a and b show that the time accurate evolution of the
material temperature and conductive heat flux as a function of
depth agree well with the MR solver. In the walker method, the
conductive flux for the i  th plate at t  th time step is calculated
as,
hNw;i!ðiþ1Þ þ Nw;ði1Þ!i idt dHw
Q cond;i ¼
2 Dt w A p
where, the operator h. . . idt denotes a time average over a small time
interval t  dt to t, that assists in reducing the statistical noise.
Specifically, the conductive heat fluxes shown in Fig. C.13b were
obtained by taking dt=1.5 ms. The MR solver computes the conduc-
tive heat flux for each cell as the average of the fluxes across its face,
which are obtained using Fourier’s formula.
The second problem was designed to test the coupling of con-
duction and radiation by increasing the initial material tempera-
ture distribution from 3500 to 298 K along the depth. The left
and right boundaries were maintained as adiabatic and isothermal,
respectively, and the material sample density variation along the
depth was the same as the previous test, but, constant thermal
properties of ks = 0.279 W
m1
K1 and C p;s = 1600 J
kg1 were
assumed. The latter material conditions create a zero drift of walk-
(b) Material temperature as a function
of depth.
 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195 1193

(a) Material temperature evolution. (b) Conductive flux at 10 ms.

Fig. C.13. For a case with Q in =80 W.cm2 and varying material properties, comparison of the temperature evolution and conductive flux obtained using the MR solver and
walker method.

ers. The case was simulated with Dtw = 5  106, and

N tot
w = 1,600,000 walkers, where the latter variable was determined
by trial and error. For example, it was found that for a lower gradi-
ent of 1.518 K
(lm)1, 400 walkers were required. With
N tot
w = 1,600,000 in this particular case, the plates between Z = 100
and 527 lm, which experience the highest temperature gradient,
had an average net number of walkers transferred from one plate
to another, hN w;ði1Þ!i idt and hN w;i!ðiþ1Þ idt , of at least five. The
decrease in material temperature as a function of depth for
increasing time is shown in Fig. C.14a and seen to be in good agree-
ment with the MR solver. Note that the comparison is shown for
90 ms of material exposure time, which was possible by running
the walker code with 512 processors such that each processor
was assigned with a 1=512th ensemble of the system. Conductive
and radiative fluxes at 10 ms shown in Fig. C.14b can be seen to
be in good agreement between both the methods. The figure also
shows that the conductive heat flux increases as a function of
Fig. C.15. Speedup and time per time step for the second test case with Q in = 0 and a
depth for the first half of the sample and for the latter half it
high initial material temperature gradient.
remains constant because the temperature gradient is constant.
The radiative flux, on the other hand is greater than 10 W
cm2
only where the temperature is above 1400 K and where there is and numerical parameters were kept the same but the number
a substantial temperature gradient. of processors was increased. Fig. C.15 shows that for 32 processors,
The strong scaling performance of the walker method was eval- the time per time step was 23.68 s, whereas for 1024 processors it
uated for the aforementioned case, where the number of walkers was 0.737 s demonstrating a perfect scalability for up to 1024 pro-

(a) Material temperature evolution. (b) Conductive and radiative fluxes at 10 ms.
Fig. C.14. For a case with Q in =0 and a high initial material temperature gradient, comparison of the temperature evolution, conductive and radiative fluxes obtained using the
MR solver and walker method.
1194 S.S. Sawant et al. / International Journal of Heat and Mass Transfer 133 (2019) 1176–1195
cessors. For 2048 processors, however, the performance decreased
somewhat due to an insufficient amount of computations as com-
pared to communication time between processors. Note that the
communications were performed to average the plate temperature
computed by each processor in order to reduce numerical noise in
the temperature calculation. In addition, the walker method
requires a low memory, where the amount of memory required
is dominated by the number of walkers. Per walker, 28 bytes are
required to store three positions and the plate index on which a
walker lies. For the above case, only 43 MB of memory was
required to store 1.6  106 number of walkers.
Appendix D. Supplementary material
Supplementary data associated with this article can be found, in
the online version, at https://doi.org/10.1016/j.ijheatmasstransfer.
2018.12.182.
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