Motivation

Numerical methods
Knudsen pump
Heat and mass transfer analogy

Numerical simulation of rarefied gas flows

An overview
D. Bond1

V. Wheatley1
1 University
2 CSIRO

M. Goldsworthy2

M. Macrossan

of Queensland, Brisbane

Energy Technology, Newcastle

20th May 2014

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Outline

Motivation

Numerical methods

Knudsen pump

Heat and mass transfer analogy

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Motivation
Theres plenty of room at the bottom
Richard Feynman

microscale 1m = 1 106 m
Heat transfer
micro-processor cooling
solar cell cooling

Flow control
active aerodynamics
valves
D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Flow sampling
gas chromatography
flow measurement

Pumping
vacuum pumping
lab on a chip
Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Challenges and Aims

Challenges
Flow becomes rarefied as characteristic length decreases
Traditional relations do not appear to apply
Numerical models not applicable (NS) or are too
expensive/noisy (DSMC)
Aims
Develop numerical methods for simulating all flow scales
Investigate microscale flow phenomenon
D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Numerical methods

Numerical Methods

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Available models

Fluid Modeling

Continuum
Models

Euler

Navier-Stokes

Molecular
Models
Extended
Hydrodynamics

ChapmanEnskog
DOM

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Statistical

Deterministic

Boltzmann

Molecular
Dynamics

DSMC

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Boltzmann equation

f ~ f
+
=Q (f, f )
t
~x
f : single particle velocity distribution function
~ : molecular velocity
~x : spatial location
Q (f, f ) : collision integral (complicated, multi-dimensional)

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Model Boltzmann equation

Replace Q (f, f ) with a simpler form that;
maintains collision invariants and
shows a tendency towards the Maxwellian distribution, f M .
BGK model:

Q (f, f ) =

fT f

If f T = f M then Pr = 1 but for a monatomic gas Pr = 2/3 .

Need another model...

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Shakhov model

f =f

~c ~c
5
1 + (1 Pr) ~c ~q
RT
BGK




(5pRT )

S-model
f
f

f
M

fS
fM

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Implementation
Method I

Method II

Arbitrary order polynomial

discretization of physical &
velocity space
Stream and collide update
procedure

2nd order finite volume

spatial discretization
Characteristics based update
procedure (combined stream
& collide)

Arbitrary order polynomial

based flux procedure
Developed by Bond et al.

Arbitrary velocity space

discretization

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Developed by Xu et al.

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Method I - Operator splitting

f ~ f f T f
+
=
t
~x



f
f 
f 
=
+
,
t
t stream
t collide

f 
f
= ~
,

t stream
~x

f 
fT f
=
.
t 

collide

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Method I - Stream
pti (x) =

N
X

ati,n Ln (x)

initial

n=1

t
fj1

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

fjt

t
fj+1

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Method I - Stream

exact

qit+t (x) = pti (x t)

t+t
fj1

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

fjt+t

t+t
fj+1

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Method I - Stream

pt+t
(x)
i

N
X

at+t
i,n Ln (x)

n=1

2n 1
2

qit+t (x) Ln (x) dx

final

at+t
=
i,n

t+t
fj1

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

fjt+t

t+t
fj+1

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Method I - Collide
At each colocation point:
Sample all fi and
calculate macroscopic
properties
Calculate f T

5
4

0
0
y

11

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Perform relaxation
finew = f T fi/
Re-calculate polynomial
coefficients based on finew
using numerical
integration scheme

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Method II - Combined stream & collide

n+1

fi ~x, t

1
=

tn+1

tn

fiT

~x0 = ~x ~i t t0



t t0
dt0
~x , t exp



t tn
fi (x0 , tn )
+ exp

~x0 = ~x ~i (t tn )

~x
~x0
~x0
D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

fiT
t
Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Underlying equations
Discrete Ordinate Method

Implementation

+
All simulations performed on desktop PC
CPU : Intel i5 2500K 3.3GHz

Python : v2.7 w/ pyOpenCL

GPU : ATI HD 7970

OpenCL : AMD APP SDK

OS : Ubuntu 12.04 LTS

Opt : AMD CodeXL

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Knudsen pump

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Thermal creep

gas flow
COLD

HOT

diffuse reflection
momentum transfer to surface

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Knudsen pump

Cold
P1 , T1

micro-channel

Hot
P2 , T2

T1 < T2 P2 > P1
r
P2
T2
=
P1
T1

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Standard configuration

TL

TH

TL

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

TH

TL

TH

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Curved configuration

TL

TL

TH

TL

TH

TL

TH

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

TH

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Curved configuration

TL

TH

E1

TH

TL

D
R

LS
LS + R

D
LS
R
E2
TL

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Operating conditions

TL = 300K, TH = 900K
D 1m
 
= TT
Maxwellian argon ( = 5/3, Pr = 1, = 1)
Argon ( = 5/3, Pr = 2/3, = 0.81)
Nitrogen ( = 7/5, Pr = 0.71, = 0.74)

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Flow structure: Kn=0.1

0.015

0.009

0.006

0.003

0.000
D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

~
kk/
2RTL

0.012

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Flow structure: Kn=0.5

0.010

0.006
0.004
0.002
0.000

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

~
kk/
2RTL

0.008

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Flow structure: Kn=1.0

0.0080

0.0048
0.0032
0.0016
0.0000

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

~
kk/
2RTL

0.0064

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Mass flow rate

0.0035

M-Ar, = 0.2
M-Ar, = 0.5
M-Ar, = 1
M-Ar fit
Ar, = 0.2
Ar, = 0.5
Ar, = 1
Ar fit
N2 , = 0.2
N2 , = 0.5
N2 , = 1
N2 fit

0.0030

0.0025

0.0020

0.0015

0.0010

0.0005

0.0000
0.0

0.5

1.0
Kn

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

1.5

2.0

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Double curved configuration

TH

TL

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

TH

TL

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Double curved configuration

TL

Double vs single curve:

equal area
TH
E2
E1
Db

equal maximum Knudsen

number (Da = D)
equal inner radius

Da

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Flow structure: Kn=0.1

0.0135
0.0120
0.0090
0.0075
0.0060
0.0045
0.0030
0.0015
0.0000

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

~
kk/
2RTL

0.0105

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Flow structure: Kn=0.3

0.015

0.009
0.006
0.003
0.000

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

~
kk/
2RTL

0.012

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Flow structure: Kn=1.0

0.0135
0.0120
0.0090
0.0075
0.0060
0.0045
0.0030
0.0015
0.0000

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

~
kk/
2RTL

0.0105

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Mass flow rate

0.010
0.009

M-Ar, = 0.2
M-Ar, = 0.5
M-Ar, = 1
M-Ar fit
Ar, = 0.2
Ar, = 0.5
Ar, = 1
Ar fit
N2 , = 0.2
N2 , = 0.5
N2 , = 1
N2 fit

0.008
0.007

0.006
0.005
0.004
0.003
0.002
0.001
0.0

0.5

1.0
Kn

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

1.5

2.0

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Pumping effect
12
9
6
3

q0

103 k~k/ 2RTL

12
9
6
3
q0

103 k~k/ 2RTL

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Pumping effect
2.2
pcurvedstraight

2.0
p

L.S. Fit: slope = 0.02

pdoublecurved

1.8
1.6

L.S. Fit: slope = 0.05

2.2
pcurvedstraight

2.0
p

L.S. Fit: slope = 0.01

pdoublecurved

1.8
1.6

L.S. Fit: slope = 0.02

s/
L p
D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Mechanism
Curved pump
Double curved pump

Comparison / Conclusions

Peak mass flow rate and pressure gain greater than for the
single curved channel.
Peak mass flow rate occurs at lower Kn.
Performance is more sensitive to Kn.
Using realistic Pr is important.
Viscosity index not so important.
Avoid losses by providing smooth areas for recirculation.
Exotic geometry can make a large difference.

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Simulations

Heat and mass transfer analogy

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Simulations

Adsorption
t =0

t + t

t =0

t + t



d

= f m
incident 1
dt
eq
: Surface coverage fraction
eq : Equilibrium surface coverage fraction (f (p, T ))
f : Maximum adsorption rate
m
incident : Total mass impacting surface
D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Simulations

Heat and mass transfer analogy

Nu
Sh

Pr
Sc
Nu =
Sh =
Pr =
Sc =

hL
kf : Ratio convective to conductive heat transfer
km L
D11 : Ratio convective to diffusive mass transfer
cp
kf : Ratio momentum and thermal diffusivities

D11 : Ratio momentum and mass diffusivities

NuSc
h
=
ShPr
cp km
h=

E
T

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

km =

m
adsorb
|1 /eq |

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Simulations

Channel
Tflow : 500K
Plo

Phi

Twall : 300K
P : 100kP a

adsorbing
reflecting
constant

Plo : 1atm

Kn = 3 103
D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Simulations

Channel
4.0

log10

NuSc
ShPr

3.5
3.0
2.5
2.0
1.5
8

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

4
3
log10 Kn

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Simulations

Conclusions

There does appear to be a breakdown in the heat and mass

transfer analogy for an adsorbing/absorbing wall.
Orders of magnitude change in breakdown parameter.
Analysis is continuing...

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Simulations

Questions

Thank you.

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows

Motivation
Numerical methods
Knudsen pump
Heat and mass transfer analogy

Introduction
Simulations

D.M. Bond, V. Wheatley, M.N. Macrossan, and

M. Goldsworthy.
Solving the discrete S-model kinetic equations with arbitrary
order polynomial approximations.
Journal of Computational Physics, 259(0):175 198, 2014.
D.M. Bond, V. Wheatley, and M. Goldsworthy.
Numerical investigation of curved channel knudsen pump
performance.
International Journal of Heat and Mass Transfer, 76(0):1 15,
2014.

D. Bond, V. Wheatley, M. Goldsworthy, M. Macrossan

Numerical simulation of rarefied gas flows