Applied Mathematics and Computation 272 (2016) 648656

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Applied Mathematics and Computation

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

Development and validation of a coupled NavierStokes/DSMC

simulation for rareed gas ow in the production process for
OLEDs
K. Farber, P. Farber, J. Grbel, S. Krick, J. Reitz, P. Ueberholz
Niederrhein University of Applied Science, Institute for Modelling and High Performance Computing, Reinarzstrae 49, 47805 Krefeld, Germany

a r t i c l e

i n f o

Article history:
Available online 6 June 2015
Keywords:
Multiscale analysis
Rareed gas ow
Direct simulation Monte Carlo
NavierStokes solver
Hybrid method

a b s t r a c t
In this paper we present a coupled NavierStokes/direct simulation Monte Carlo (NS/DSMC)
solver for simulating the production of organic light-emitting diodes. In this production process layers of organic molecules are deposited from gas phase on a substrate. Guided in a pipe
system at low pressure the precipitating material ows through nozzles into a high-vacuum
chamber where the deposition takes place. Typical for this system is a strong decrease of pressure along the ow path with an equivalent increase in Knudsen number. Therefore only a
coupled NS/DSMC simulation is possible. The commercial simulation software ANSYS Fluent
was used for the whole domain while for the domain with high Knudsen numbers DSMCFoam
was applied, which is part of the open source CFD toolbox OpenFOAM. Starting with an NS solution of the whole domain the breakdown parameter was computed dening the beginning
of the DSMC subdomain. Data is exchanged using a state based coupling and compared in an
overlapping region, where both are valid. An analysis in the number of lattice cells in the NS
simulation and in the number of DSMC particles per cell in the DSMC simulation was performed. Furthermore the effect of different numbers of degrees of freedom of the uid was
examined. For the validation of the full simulation, results were compared with the results
from two experiments, and very good agreement was achieved.
2015 Elsevier Inc. All rights reserved.

1. Introduction
The simulation of the production process of layers of organic light-emitting diodes (OLED) is a challenge, because the length
scales and the pressure changes over several magnitudes in this process. The technical system has a dimension of about 1 m,
and consists of several pipes connected to each other with a diameter in the order of magnitude of centimeter. In the outgoing
pipe there are nozzles with a diameter in the order of millimeter. The OLED layer should not exceed a couple of nanometers.
The pressure within the system varies from 101 Pa down to 105 Pa. Within the project HARPOON1 we developed a method for
simulating the production process and compared the results to experiments done by the company Philips2 .

Corresponding author. Tel.: +49 2151 822 4629.

E-mail address: peer.ueberholz@hsnr.de (P. Ueberholz).
1
HARPOON: HochgeschwindigkeitsAbscheidung restriktiv prziser organisch optoelektronischer Nanoschichten, http://www.hs-niederrhein.de/forschung/
imh/aktuelles/pressemitteilung-harpoon/
2
http://www.philips.com/
http://dx.doi.org/10.1016/j.amc.2015.05.040
0096-3003/ 2015 Elsevier Inc. All rights reserved.

K. Farber et al. / Applied Mathematics and Computation 272 (2016) 648656

649

In uid dynamics, the Knudsen number Kn indicates whether or not the continuum hypothesis holds. It is dened as the
ratio of the mean free path of the molecules to a characteristic length scale of the system (e.g. pipe diameter). The mean free
path increases, when pressure is lowered and the Knudsen number increases. Small values of the Knudsen number represent
continuum regime, and high values free molecular ow. Therefore, for different ranges of Kn, as it is the case for our problem,
different computational methods are needed. One part of the simulated domain can be described by continuum uid dynamics,
solving the NavierStokes equations (NS) [1]. In the other part, however, the density of particles is so low that it is described by
a rareed ow, which is usually simulated by probabilistic methods like direct simulation Monte Carlo (DSMC)[2].
In principle a simulation of the whole domain using DSMC only, is possible, but due to its low computational eciency it
is not feasible. Therefore, only a hybrid simulation can provide a method allowing for considerations of the whole regime. This
simulation is expected to take advantage of both the computational eciency at low Knudsen numbers, and accuracy of the NS
solver in the continuum regime as well as the physical accuracy of the DSMC method in the rareed non-equilibrium regime. In
fact the pressure in the continuum region in the system is so low that the Knudsen number is in the so called slip regime. This
means that we used a modied set of NavierStokes equations, in which the velocity of the uid just adjacent to the wall differs
from the wall velocity and the gas temperature at the wall is different from the wall temperature and coupled this simulation to
DSMC.
In the last years, coupled simulations were applied to many different areas. Different solutions have been proposed to compute such ows, here are a few examples. Wijesinghe and Hadjiconstantinou [3] present a discussion of the major considerations
to directly couple DSMC with NS solvers, as well as a summary of published work on such coupled schemes so far. In [4] a coupled NS/DSMC method with unstructured mesh is used and is validated for the simulation of high-speed gas ows. In [5,6] shock
waves are studied with an explicit state-based DSMC/NS coupling scheme. Another coupled NS/DSMC method for transient and
steady-state gas ow is presented in [7] and applied to a 1-D shock tube problem and a 2-D expanding jet in a low pressure
chamber. Rocket mode lightcraft ow is analysed with a hybrid NS/DSMC simulation in [8] and in [9] an NS/DSMC simulation is
applied to study the ow in the headdisk interface gap. Another hybrid simulation with application to the STS-119 boundary
layer transition ight experiment is presented in [10].
Many research groups developed their own code for these simulations. Different to this approach, we use two of the most
popular simulation tools and coupled them, commercial CFD-software Fluent from ANSYS [11] for the whole domain and the
open source software DSMCFoam from the OpenFOAM group [13] for the subdomain with mid range Knudsen numbers. Both
simulation tools are leading in the eld of CFD simulations, as can be seen, if one compares the number of threads and posts
in the CDF online forum between different software packages. Furthermore, the OpenFoam framework was already applied for
hybrid simulations. In [14] both, the NS and the DSMC solvers of the OpenFOAM framework were coupled for a hybrid NS/DSMC
simulation for rareed micronano ows.
The structure of this article is as follows. In Section 2 we introduce some general aspects of our approach to couple FLUENT
with OpenFOAM and our implementation. Section 3 gives some details of the NS simulations and discusses the grid convergence.
The DSMC simulation, the results in the overlapping cells and the dependency on the number of degrees of freedom of the gas
are presented in Section 4. In Section 5 we will discuss the simulations results and compare them to experiments. Conclusions
are presented in Section 6.
2. Coupled approach using FLUENT and OpenFOAM
To choose the correct region where we can split the DSMC domain from the whole domain, the Knudsen numbers have to
be computed. This is done after the NS solver shows convergence and the simulation data is transferred from the NS-solution to
the DSMC-domain. The continuum region has Knudsen numbers Kn 0.01 and the NavierStokes equations are valid. For higher
Knudsen numbers between 0.01 Kn 0.2, a modied NavierStokes solver with slip boundary conditions can be used [15].
Fluent offers a well known solver for this region. In contrast to that DSMC is applicable for Knudsen numbers around Kn 1. It is
also possible to simulate systems with smaller Knudsen numbers, but due to the large amount of particles needed for this region,
DSMC is very inecient. By combining both methods, ow elds with order of magnitude changes in density and pressure from
continuum to rareed ows can be obtained.
For a coupled simulation one has to make sure that the spatial interface between the continuum method and DSMC during
computation lies in the region, where the continuum method is valid. Furthermore one has to keep track of the steadiness of
the ow solution at the interface, because in the case of unsteady simulations, the algorithm for data exchange can be very
complicated in order to keep the statistical uncertainties of the particle method as low as possible.
From the programming point of view, Fluent provides an interface, a so called user dened function (UDF) [11]. An UDF is a
program written in the programming language C and can be used to access and to set simulation properties. We wrote an UDF to
compute the breakdown parameter which is dened as the value of the maximum local Knudsen number, where a continuum
simulation is not valid anymore. We dened the local maximum Knudsen number as the ratio of the local mean free path and
local characteristic length based on the gradients of the properties density , pressure p and temperature T.

Kn = max



p
T
,
,
.
|| | p| | T |

(1)

As the break point we chose Knsplit = 0.05, where the modied NS equations are still valid. We did a one-shot NS simulation
to determine this breakdown parameter and identied the interface manually. In most simulations like in ours, an overlapping

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K. Farber et al. / Applied Mathematics and Computation 272 (2016) 648656

region of the NS and the DSMC subdomain is used. In all cases only a very weak dependency on the size of the overlapping region
was found. It is important that the position of the breakdown parameter between both regions can change during the simulation.
Therefore we also computed the breakdown parameter within the DSMC subdomain.
In most applications so far, an iterative procedure between the DSMC and the continuum domain is employed to make sure
the complete system converges to one solution. Macroscopic properties are transferred forward and backward between the
continuum domain and DSMC subdomains, until a converged solution is reached.
However, it turned out, that the number of iterations needed for convergence decreases, if the boundary between the subdomains is pushed towards the continuum region. Therefore we shifted the boundary between the subdomains to the continuum
side so far that we could avoid the iterative procedure for simplicity. We made sure that the Knudsen number in the NS domain
was always less than Knboundary < Knsplit Kn = 0.01. For this value of Knboundary the continuum constrains are fullled and
the NS results are expected to be correct. Fig. 1 shows part of the solution domain around the nozzles together with a coarse
mesh.
The transfer of information between continuum and DSMC zones is handled using a state-based coupling method with overlapping cells at the interface as described for instance in [5]. For this purpose we extended DSMCFoam. DSMCFoam is open
source and written in C++ [12,13]. We modied the possible boundary conditions so that we could set the density, temperature,
and velocity for each cell at the boundary.
At the interface the ow is in equilibrium, therefore in each DSMC boundary cell particles are inserted along with Maxwellian
distributions of velocity and temperature around the specied mean values taken from the NS simulation so that the densities,
temperature and macroscopic speed in both simulations agree. To verify this approach we computed the macroscopic states from
the microscopic DSMC simulation results and compared these values with the simulation results of the NS simulation in all cells
with Knboundary < Kn < Knsplit as indicated in Fig. 2. Results for the pressure and density are given in Section 4.

Knsplit

Knboundary

Fig. 1. The nozzle including the mesh as well as the lines with Knsplit = 0.05 and Knboundary = 0.01.

Kn_split

Kn_boundary
Continuum cells

Calculate macroscopic states

Generate
particles

DSMC cells
DSMC
boundary cell
Fig. 2. Hybrid coupling procedure with state based coupling.

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651

0.175

0.17

pressure [pa]

0.165

0.16

0.155

0.15

0.145

0.14
0

10

20

30

40

50

60

70

80

90

10 cells
Fig. 3. The pressure at the interface as function of the number of cells.

3. NS simulation
For the one-shot simulation we used Fluent. The Reynolds number in the pipe system is less than 4000, indicating that the
ow is in the transitional region between laminar and turbulent. Due to the high Knudsen number around 0.01, it seems highly
unlikely that vortices can form and we so did a laminar simulation. For mass and momentum balance equation the boundary
condition for the inlet was a mass ow.
At this Knudsen number, one has to use the modied NavierStokes solver. The corresponding equations for the slip boundary
condition for the mass and momentum balance as well as the temperature jump for the energy balance are given in [15]. For the
thermal and momentum accommodation coecient we chose 1. The discretisation algorithm for pressure is second order and
for the nonlinear terms in momentum, as well as energy balance equation is third order MUSCL.
Pressure in the pipe system plays a dominant role for determining which solver, NavierStokes for continuum ows or DSMC
for rareed ows, is utilized. We therefore chose the pressure at the location in front of the nozzles at the boundary cells with
Knboundary = 0.01 depicted in Fig. 1, safely within the continuum region, as a measure for iteration and mesh convergence.
In NS simulations one has to choose the best mesh for the geometry. Coarse meshes are faster in computation, but may show
discretisation errors, ne meshes reduce such errors, but need more computation power. To get an optimal mesh for the NSsimulation, we started with a 3 mil. mesh, which is very coarse for the large simulation domain, but due to the low velocities in
most of the domain we got acceptable results. An analysis of the pressure in the whole domain shows, that the main pressure
jumps are right before and after the nozzles. As was found in [16], where a coupled simulation with application to the Mars
sample return orbiter was studied, a ne grid adaptation can be necessary near the interface to capture ne grid ow details
near the nozzles. To investigate this we rened the mesh around this area to a 6 mil. mesh. With the rened mesh we got a
stronger decrease in pressure through the nozzle. So we continued to a 16 and 26 mil. mesh, which both showed an increasing
pressure at the boundary cells. In the 3, 6, and 16 mil. meshes we didnt change the mesh in the nozzle to let the mesh be optimal
for a DSMC simulation with respect to the mean free path and to get at least 20 particles in one cell. But we had to make more
renements to see how far the pressure jumps increase. Therefore we created two more meshes with 36 and 85 mil. cells. Fig. 3
presents the iteration converged pressure average over all cells at all interface with Knboundary = 0.01 for different cell counts.
The meshes with 36 and 85 mil. cells show only a small increase in the pressure jump so that we continued using the 26 mil.
mesh as our working basis for all following simulations for DSMC. The other meshes were not coupled to DSMC. All molecules
used for the OLED production are very complex and have a high number of degrees of freedom (DOF). Therefore, we analysed
the inuence of the degrees of freedom on the density, pressure and temperature at the interface for DOF values of 4, 8, 16, 32,
40 and 48. We didnt use any higher values because for higher values a DSMC simulation is very time consuming. For all values
of DOF we got the same results in the NS simulation with deviations of less than 1%.
4. DSMC simulation
As described above, for the DSMC simulation we inserted particles with Maxwellian distributions in each DSMC boundary
cell with Kn Knboundary taking the mean values in density, macroscopic velocity and temperature from the NS simulation. At

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K. Farber et al. / Applied Mathematics and Computation 272 (2016) 648656

Table 1
DSMC simulation parameter.
Inow:

Temperature 593 K
Velocity 1 m/s
3
Density 1.98 105 kg/m

Walls:
Wall interaction model:
Binary collision model:
Substrate:
n equivalent particles:
Time step:

Temperature 593 K
Maxwellian thermal
LarsenBorgnakke-variable hard sphere
All particles are counted, no backow
2 106
107 s

NS
DSMC
boundary line
split line
nozzle inlet
nozzle outlet

density [kg/m ]

1.0e-05

1.0e-06
0.516

0.517

0.518

0.519

0.52

0.521

0.522

0.523

0.524

0.525

m
Fig. 4. Density in the overlapping region and in the cells through the nozzle for 4 degrees of freedom.

the outow, particles crossing the boundary are counted and deleted. Important simulation parameters of the DSMC simulation
are given in Table 1. The inow variables were taken from the NS-simulation and set cell wise in DSMCFoam. At convergence of
the simulation we got 1.65 108 DSMC particles which gives an total amount of 3.3 1014 real particles. The smallest mean free
path length is at the interface and is about 0.465 mm, in the vacuum chamber the mean free path length is a few meter. In order
to ensure that no gradients are underpredicted, a low gradient the linear cell dimensions of the DSMC meshes were smaller than
the mean free path of alpha-NPD, and in areas of high gradients, cell sizes were chosen less then one third of the mean free path
length.
For DSMC simulations it is recommended to have at least 20 particles in one cell and the cell size should not exceed the mean
free path. This restricts the mesh to a more or less xed number of cells. In our case the good 26 mil. cell mesh could be used. This
is to get a realistic representation of the collisions between the particles. In our simulation we expected that the distribution on
the substrate is dominated by the collisions of the particles with the outer wall of the nozzles. To validate this, two simulations
were done with the same parameters, except that the number of molecules, which is represented by one DSMC particle was
decreased by a factor of 10, so that we get 10 times more DSMC particles in our simulation. In this simulation we had around 50
particles at the end of the nozzles. After the nozzles we expect free ow without collisions, so there is no need to have a certain
amount of particles in one cell. In this comparison we didnt get any differences in the layer height.
The mean velocity of the particles is 146 m/s. With a time step size of 107 s a particle travels 14.6 m in one step. With
a cell size of 0.25 mm in the nozzles and the restriction that a particle travels not more than 3/4 of a cell in one time step, we
can handle particles with speeds up to 1875 m/s. The fastest particles have a velocity of around 570 m/s, so we insured that we
maintain this recommendation.
For all meshes we simulated there were at least 14 cells in the direction of increasing Knudsen numbers with Knboundary
< Kn < Knsplit . In these cells (see Figs. 1 and 3) we compared the simulation results of the NS and the DSMC simulation. In Figs. 4

K. Farber et al. / Applied Mathematics and Computation 272 (2016) 648656

653

NS
DSMC
boundary line
split line
nozzle inlet
nozzle outlet

0.18
0.16
0.14

pressure [pa]

0.12
0.1
0.08
0.06
0.04
0.02
0
0.516

0.517

0.518

0.519

0.52

0.521

0.522

0.523

0.524

0.525

m
Fig. 5. Pressure in the overlapping region and in the cells through the nozzle for 4 degrees of freedom.

0.166

0.164

pressure [pa]

0.162

0.16

0.158

0.156

0.154

0.152
0

10

15

20

25
DOF

30

35

40

45

50

Fig. 6. Pressure in the overlapping region as a function of the numbers of degrees of freedom.

and 5 the density and pressure is plotted for a set of cells in the overlapping region, as well as through the nozzle of the NS and
DSMC simulation.
The simulation was done on a 128 nodes cluster and running for 12 days. We found a nearly perfect agreement in the two
simulation methods in the overlapping region for 4 DOF. The difference of the mean values for the density were always less than
1% and for the pressure less than 1.8%. Since these deviations were less than the statistical errors, we can assume, that within
this accuracy of our simulations the results are valid. This shows that an iterative procedure is not necessary in our case. This
also means that the Knudsen length didnt change in the overlapping region and the chosen interface is correct. Of course, in the
nozzles the NS-simulation gave wrong results and the DSMC and NS simulation results disagreed.

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K. Farber et al. / Applied Mathematics and Computation 272 (2016) 648656

However, for the DSMC simulation the DOF number plays a more important role than for NS simulations, where the results
for the density and pressure didnt change, when changing the number of DOF. We compared the results gained from coupled
simulations done with 4, 8, 16, 32, 40 and 48 DOF. We found a slight pressure decrease in the area just before the nozzles
between 4 and 48 DOF of up to 4%, see Fig. 6. Anyhow, it turned out, that this decrease doesnt have any inuence on the particle
distribution on the substrate.
5. Results
The experiment was done with alpha-NPD, 2-naphthalen-1-yl-5-phenyl-1,3,4-oxadiazole. At the bottom of a manifold, alphaNPD was evaporated at the temperature of 543 K and a pressure of about 0.1 Pa. The gas was going through pipes of a total length
of about 1m, expanded through nozzles into a vacuum chamber and was deposited on a substrate. Our simulation was validated
with this experiments by comparing the height of the layer of alpha-NPD on the substrate. For the simulation the parameters of
alpha-NPD given in Table 2 were used.
As described above the whole domain was simulated with the modied NavierStokes equation with slip boundary conditions. The Knudsen number was computed using Eq. (1). The cells with the breakdown parameter Knsplit = 0.05 and Knboundary =
0.01 were identied and the boundary of the DSMC subdomains was set. In the nozzle the density and pressure dropped strongly
and DSMC was needed because the continuum theory is not valid anymore. In the vacuum chamber the pressure was 105 Pa.
This means that the free path length in the vacuum chamber is much larger than the size of the vacuum chamber, and the
molecules can be treated as free particles without collisions.

Table 2
Characteristics of alpha-NPD.
Mass

9.7753 1025 kg

LennardJones characteristic length

LennardJones energy parameter
Thermal accommodation coecient
Momentum accommodation coecient
Viscosity coecient
Omega
Internal degrees of freedom

1.5 nm
905 K
1
1
0.221309 105
-0.1159
160

1
Experiment
Simulation
0.9

Height / Height_max

0.8

0.7

0.6

0.5

0.4

0.3

0.2
0

0.02

0.04

0.06

0.08

0.1

Width [m]
(a)
Fig. 7. Simulated height as well as the measured height of the layer of alpha-NPD for a large nozzle and an angle of 90 between nozzle and substrate.

K. Farber et al. / Applied Mathematics and Computation 272 (2016) 648656

655

1
Experiment
Simulation

Height / Height_max

0.8

0.6

0.4

0.2

0
0.1

0.12

0.14

0.16

0.18

0.2
Width [m]

0.22

0.24

0.26

0.28

(b)
Fig. 8. Simulated height as well as the measured height of the layer of alpha-NPD for a small nozzle and an angle of 41 between nozzle and substrate.

All particles reaching the substrate were registered by an extension to the original OpenFOAM DSMC-solver. We divided
the range over the substrate in 500 intervals, recorded the nal position of the particles on the substrate and calculated the
distribution. Then we tted the height of the distribution to the measured one from the experiment.
We compared our simulation results for the height of the layer on the substrate for two different experimental scenarios. The
manifolds differed in sizes of the pipes and nozzles and had different angles between nozzles and the substrate, 90 and 41. In
both experiments the thickness of the alpha-NPD on the substrate was measured in one direction. These measurements were
compared with our simulation results for a gas with 4 and with 32 degrees of freedom.
The heights of the layer on the substrate are plotted for a large nozzle and an angle of 90 (Fig. 7) as well as a small nozzle
with an angle of 41 (Fig. 8) between the direction of the nozzle and the substrate, computed on a mesh with 26 mil. cells.
All simulated results show excellent agreement with the experiments and the results of the height with different DOF agree
within the statistical errors, which were less than 0.1%. Therefore, the dependence on DOF, which we found near the nozzles,
does not play a role at the substrate anymore.
6. Conclusions
We implemented a coupled simulation using the simulation software Fluent for the NS simulation and DSMCFoam for the
transient region. This implementation was applied to a short length diffuser to produce layers of OLEDs. We did a one-shot NS
simulation of the whole domain, computed the breakdown parameter Knsplit = 0.05 and set the boundary at the cells with the
Knudsen number Kn 0.01 by hand. This extension of the DSMC subdomain to Kn 0.01 doesnt raise the computing time to an
unpractical value and prevents us from using an iterative procedure. To validate our method we compared the simulation results
for the density, pressure, velocity and the Knudsen number in an overlapping region. We found a good agreement for a small
value of the number of degrees of freedom, while the pressure differed by about 4% for a large number of degrees of freedom.
However, we got an excellent agreement when comparing the results on the substrate with experiments for two experimental
scenarios.
Acknowledgements
This project was supported by grants from the NRW / EU-Ziel2-Programm 20072013 European Union, European Regional
Development Fund (ERDF), Investing in your Future and the German federal state North Rhine-Westphalia (NRW) (grant no.
005-1009-0079). This paper extends the work presented at the 9th International Symposium on Numerical Analysis of Fluid
Flow and Heat Transfer - Numerical Fluids 2014 [17] held in Rhodos, Greece, 2228 September 2014.

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