icops_minicourse_yuki.pdf
DESCRIPTION
mini-courseTRANSCRIPT
University of California, Berkeley
37th International Conference on Plasma Science
Yuki Sakiyama, Ph.D. ([email protected])Research AssociateDepartment of Chemical Engineering,University of California, Berkeley
MINICOURSELow Temperature Plasma Modeling &
Simulation and Applications~ June 25 (Fri) 14:00-17:00 ~
2
Outline
6. Overview of available codes for simulating low-temperature non-equilibrium plasmas
2. Fluid modeling of atmospheric pressure plasmas
3. Simulation of atmospheric pressure plasmas using COMSOL and MATLAB
5. Neutral gas dynamics in atmospheric pressure plasmas
4. Plasma chemistry in atmospheric pressure plasmas
1. Problem setting and goals
3
1. Problem setting and goals-1
• helium RF plasma needle discharge
visible emission CCD image (cross sectional view)
(Images courtesy of Prof. John Goree)
Predicted emission distributiondark bright• Understanding the governing
equations and boundary conditions
• COMSOL and MATLAB
• Plasma chemistry
• Gas flow and plasma interaction
4
glow-mode (100 mW)corona-mode (1 mW)
Y. Sakiyama and D.B.Graves, J.Phys.D 39 3451 (2006) and J.Phys.D 39 3644 (2006)
1. Problem setting and goals-2
5
2.1 Introduction
2.2 Governing equations
2.3 Necessary parameters
2.4 Boundary conditions
2.5 Local field approximation (LFA)
2. Fluid modeling of atmospheric pressure plasmas
6
2.1 Introduction
e in
• species: electrons (e), positive heavy ions (i),neutrals (n)
• geometry: 1-D parallel plate, gap 2mm• external voltage: RF(= 13.56 MHz)• gas pressure: 1 atm (= 760 torr), static• gas temperature: room temperature
problem setting
• Which equations to be solved?
• What is the physical meaning of the governing equations?
• What is appropriate boundary conditions?
• How and where are the necessary parameters obtained?
7
2.2 Governing equation-1
( )
,
e-N
0
( , , ) (eq-1)
( , , ) (eq-2)
5 5 (eq-3)3 3
( , , ) (eq-4)
jj j l
l
j j j j j
ee e e e
j jj
nR j e i n
tn D n j e i n
nn D Q
tq n j e i n
μ
εε ε
ε
∂+ ∇ ⋅ = =
∂= ± − ∇ =
∂ ⎛ ⎞+ ∇ ⋅ − ∇ = − ⋅ −⎜ ⎟∂ ⎝ ⎠∇ ⋅ = =
∑
∑
Γ
Γ E
Γ Γ E
E
species continuity equation:
drift-diffusion approximation:
electron energy equation:
Poisson’s equation:
from (eq-1)… ,
0
0 (eq-1 )
(eq-4')
jj j j j l
j j j l
jj
j
nq q R
t
nq
t tε
∂′+ ∇ ⋅ = =
∂
∂∂∇ ⋅ =
∂ ∂
∑ ∑ ∑∑
∑
Γ
Efrom (eq-4)…
(eq-1’) + (eq-4’)…0 0 0 (eq-5)j j j j
j jq q
t tε ε
⎛ ⎞∂ ∂∇ ⋅ + ∇ ⋅ = ∇ ⋅ + =⎜ ⎟⎜ ⎟∂ ∂⎝ ⎠
∑ ∑E EΓ Γ
total current continuity equation
total mass needs to be conserved!
8
2.2 Governing equation-2
, ( , , ) (eq-1)jj j l
l
nR j e i n
t∂
+ ∇ ⋅ = =∂ ∑Γspecies continuity equation:
change in time
due to motion (convection/diffusion)across the control volume
local creation/loss
xx+Δxx
n Δn
( )( )x t
n x t
Δ
= Δ
Γ
u
( )( )x x t
n x x t
+ Δ Δ
= + Δ Δ
Γ
u( )( )( )
1
3 1
6 1
[ ]
[ ]
[ ]
r rl l
r rl l
r rl l l
R k n k s
k n n k m s
k n n n k m s
−
−′
−′ ′′
=
=
=
Reaction term:
9
2.2 Governing equation-3
drift-diffusion approximation:
‘drift’ term(motion induced by electric field) ‘diffusion’ term
(motion induced by density gradient)
( , , ) (eq-2)j j j j jn D n j e i nμ= ± − ∇ =Γ E
mnt
∂∂
u ( )mn+ ∇ ⋅ uu (eq-6)mqn p mnυ= − ∇ −E u
(eq-7)m m m m
qn p q kTn n nm m m m
n D nυ υ υ υ
μ
∇= = − = − ∇
= ± − ∇
EΓ u E
E
Note: from momentum conservation equation to drift-diffusion approximation…
10
2.2 Governing equation-4
( )e-N
5 5 (eq-3)3 3
ee e e e
nn D Q
tε
ε ε∂ ⎛ ⎞+ ∇ ⋅ − ∇ = − ⋅ −⎜ ⎟∂ ⎝ ⎠
Γ Γ E
electron energy equation (EEE):
change in time
electron energy flux
electron heating
collisional energy loss
e-N 3 ( ) (eq-8)th r ele bl l i i i e g e g
l g
m kQ E k n n n k n n T Tm e′ ′′= + −∑
elastic loss with background gas
inelastic loss (reaction, vibrational excitation)
G.J. M. Hagelaar et al., Plasma Sources Sci. Technol. 14, 722 (2005)R.E. Robson, et al., Rev. Mod. Phys. 77, 1303 (2005)
32 b ee k Tε = : electron temperature
collisional energy loss with background neutral:
11
2.3 Necessary parameters-1
f (ε) or f (T)f (ε) or f (T)f (ε)inelastic collision rate coefficient (kr) [s−1, m3s−1, m6s−1]
00f (ε)elastic collision rate coefficient (kel) [m−3s−1]
f (T)f (μ, T)f (ε)diffusion (D) [m2s−1]
mobility (μ) [m2V−1s−1] 0const.f (ε)
neutrals (n)ions (i)electron (e)
12
10-6
10-4
10-2
100
EED
F
6050403020100energy [eV]
2.3 Necessary parameters-2: electrons
( ) (eq-9)ve
f ef f R ft m
∂+ ⋅∇ − ⋅∇ =
∂u E
Boltzmann equation for electrons:
collision cross section(with helium)
10-2310-2210-2110-2010-19
σ [
m2 ]
10-2 10-1 100 101 102 103 104
electron energy [eV]
Elastic 23S 21S 23P 21P 3SPD 4SPD 5SPD Ionization
EEDF (electron energydistribution function)
If EEDF is Maxwellian…
Actual EEDF is non-Maxwellian !
13
2.3 Necessary parameters-3: electrons
fitting functions or numerical lookup tables
( ) ( )( ) ( )
,
,e e e eel el r r
D D
k k k k
μ μ ε ε
ε ε
= =
= =from electron energy equation
parameters for electron (in He, 1 atm, and 300 K)
10-20
10-18
10-16
10-14
10-12
kr [m
3 /s]
0.12 4 6 8
12 4 6 8
102 4
mean electron energy [eV]
elestic collision
stepwiseionization
ionization
excitation
0.5
0.4
0.3
0.2
0.1
0.0
μ e
[m2 /s
V]
0.12 4 6 8
12 4 6 8
102 4
mean electron energy [eV]
1.0
0.8
0.6
0.4
0.2
0.0
De [m
2/s]
mobility
diffusion
14
2.3 Necessary parameters-4: ion mobility
1. Experimental data from literature:H.W. Ellis, et al, At. Data Nucl. Data Tables 17, 177 (1976 ) H.W. Ellis, et al., At. Data Nucl. Data Tables 22, 179 (1978)H.W. Ellis, et al., At. Data Nucl. Data Tables 31, 113 (1984)L.A. Viehland, et al., At. Data Nucl. Data Tables 60, 37 (1995)
2. Estimation from theory3
230
3.6 10 1 /[m /Vs] (eq-10)
( / )
g ii
g
m m
p m aμ
α
−× +=
[atm] [g-mol] polarizability
Bohr radius
Yu.P. Raizer, Gas Discharge Physics, (Springer, Berlin,1997) page 25
2.28H2O+1.83He2+
2.69OH+2.18O2+
2.69H2+2.25O+
3.39H+1.60N4+
1.78NO2+2.28N2
+
1.84N2O+2.19N+
2.15NO+1.16He+
ion mobility in helium [10−3 m2/Vs]
15
2.3 Necessary parameters-5: diffusion of ions
GER (generalized Einstein relation)
2( ), (eq-11)
5 3i g g ib i b i
i i i gm i i g b
m m mk T k TD T Tm q m m k
μμ
υ+
= = = ++
E
effective heating from electric fieldfrom (eq-7)
H.W. Ellis, et al, At. Data Nucl. Data Tables 17, 177 (1976 )
1
10
100
T i / T
g
1042 4 6 8
1052 4 6 8
1062 4 6 8
107
electric field [V/m]
N2+
He+
effective ion temperature in He gas
16
2.3 Necessary parameters-6: diffusion of neutrals
classical gas kinetic theory
collision integral [-]
1/ 23 3/ 2
211.8583 10 (eq-12)n g
n gn g LJ LJ
m mD T
m m pσ− ⎛ ⎞+
= × ⎜ ⎟⎜ ⎟ Ω⎝ ⎠[atm]
Lennard-Jones radius [Å]
R.B. Bird, et al., Transport Phenomena (Wiley, New York, 2002), page 526R.J. Kee, et al., Sandia Report SAND86-8246 (1986)
ΩLJ [-]σLJ [Å]ΩLJ [-]σLJ [Å]
0.78983.338O30.74873.0985N2
0.79813.038NO20.8882.591H2O
0.80923.202N2O0.73672.663O
0.7553.017H2O20.72982.937N
0.75463.017O20.62572.576He
0.74873.099NO0.77132.313H
17
2.4 Boundary condition-1
electrons: ( )81 (eq-13)4
b ee e s e e s i i
ie
k Tn nm
α μ α γπ
′⋅ = + − ⋅∑Γ n E Γ n
1 ( 0)0 ( 0)
1 ( 0)(eq-16)
0 ( 0)
s
s
α
α
⋅ ≥⎧= ⎨ ⋅ <⎩
⋅ <⎧′ = ⎨ ⋅ ≥⎩
E nE n
E nE n
81 (eq-14)4
b ii i s i i
i
k Tn nm
α μπ
⋅ = +Γ n E
switching function
81 (eq-15)4
b nn n
n
k Tnmπ
⋅ =Γ n
ions:
neutrals:
Boundary conditions for species continuity equations…
G.J.M. Hagelaara, et al., Phys. Rev. E 62, 14521454 (2000)Y.B. Golubovskii, et al, J. Phys. D 35, 751 (2002)
E
i
e
E
i
ee
n n
18
2.4 Boundary condition-2
secondary electron emission coefficientfrom ions and metastables
( )th~ 0.016 2 (eq-17)Eγ ϕ−
Yu.P. Raizer, Gas Discharge Physics, (Springer, Berlin,1997) pages 68-71
E
ie
E
ie
5.32Pt
4.54W
4.5Ni
4.31Fe
4.25Alϕ [eV]
work function
γγ
0.03O4+0.15N+
0.07N4+0.20He2
+
0.03O2+0.13He2
*
0.09N2+0.23He+
0.1O+0.16He*
secondary electron emission coefficient (ϕ = 5.0 eV)
(semi-empirical formula)
19
2.4 Boundary condition-3
option 1: ε = const. (0.5 or 1.0 eV)
option 2: ( )w5 (eq-18)3 e s i i
iε ε ε α γ
⎡ ⎤⎧ ⎫⋅ = ⋅ − ⋅⎨ ⎬⎢ ⎥
⎩ ⎭⎣ ⎦∑Γ n Γ n Γ n
inward flux from secondary electrons (εw~5 eV)
1.2
0.8
0.4
0.0
dens
ity
[10
17 m
-3]
2.01.51.00.50.0x [mm]
ne (BC-1) ne (BC-2)5
4
3
2
1
0
elec
tron
ener
gy [e
V]
2.01.51.00.50.0x [mm]
ε (BC-2)
ε (BC-1)
1D RF discharge in helium (Φ = 320 V)
Boundary conditions for electron energy equation (EEE)…
20
option 1: Φ = Φext at a powered conducting electrode= 0 at a grounded conducting electrode
option 2: on a dielectric surface
0 0 (eq-19)
(eq-20)
r d s
sj j
j
ed qdt
ε ε ε σσ
= +
= Γ∑
E E
Ed E
2.4 Boundary condition-4
from Gauss’s lawdielectric
interface (Φs, σs)
gas
x0 ld
for perfect dielectric:
0sd
dE
LΦ −
= −
Boundary conditions for Poisson’s equation…
21
2.5 Local field approximation (LFA)-1
( )e-N
5 5 (eq-3)3 3
ee e e e
nn D Q
tε
ε ε∂ ⎛ ⎞+ ∇ ⋅ − ∇ = − ⋅ −⎜ ⎟∂ ⎝ ⎠
Γ Γ E
3 200
F dε ε ε∞ ′ ′= ∫EEDF (F0)
Two options to calculate mean electron energy…
EEE:
LFA: ε = f (E)
a fitting function or lookup table
0.01
0.1
1
10
ener
gy
[eV
]
102 103 104 105 106 107
electric field [V/m]
Table Fitting
Electron energy dependence of field
He, 1 atm, 300 K1015
1016
1017
1018
dens
ity
[m
-3]
2.01.51.00.50.0x [mm]
ne ni nnEEE LFA
comparison between EEE and LFA
22
2.5 Local field approximation (LFA)-2
ne
x
Y. Sakiyama et al., J. Appl. Phys. 101, 073306 (2007)V.R. Soloviev et al., J. Phys. D 42, 15208 (2009)
e e e en D nμ ∇EE
e
e( ) 0e e e e en D nμ− ⋅ = − − − ∇ ⋅ <Γ E E E
heating rate
electrons are cooled by field…!?
( )entε∂
∂5 53 3e e en Dε ε⎛ ⎞+ ∇ ⋅ − ∇⎜ ⎟
⎝ ⎠Γ e-N ~ 0e Q= − ⋅ −Γ EEEE:
Not negligible
A problem of the LFA in atmospheric pressure plasmas…
23
3.1 Introduction
3.2 How to set up and run a model in COMSOL
3.3 COMSOL with a MATLAB script
3.4 Example: plasma needle simulation (updated!)
3. Simulation using COMSOL and MATLAB
24
3.1 Introduction
e in
Problem setting
• How to set up and run a model in COMSOL?
• How to evaluate the simulation results?
• How to control the current/power, instead of voltage?
( )
,
e-N
0
( , , ) (eq-1)
( , , ) (eq-2)
5 5 (eq-3)3 3
( , , ) (eq-4)
jj j l
l
j j j j j
ee e e e
j jj
nR j e i n
tn D n j e i n
nn D Q
tq n j e i n
μ
εε ε
ε
∂+ ∇ ⋅ = =
∂= ± − ∇ =
∂ ⎛ ⎞+ ∇ ⋅ − ∇ = − ⋅ −⎜ ⎟∂ ⎝ ⎠∇ ⋅ = =
∑
∑
Γ
Γ E
Γ Γ E
E
25
• A convenient and powerful platform to solve reactive plasma equations: usually sets of coupled, nonlinear PDEs (partial differential equations) with associated initial and boundary conditions
• Treat charged and neutral species as continuum fluids (fluid model)
• Use either predefined modules (e.g. convection and diffusion, Helmholtz equation, etc.) or general PDE form
• Matlab scripts offer more flexible control of COMSOL ( e.g. solving equations sequentially and iteratively)
3.2 Setting up and running a model-1
General idea about COMSOL Multiphysics
26
solve Boltzmann equation
solve plasma equations
cross section
reaction rate μe, De
1. drift-diffusion approximation
νm >> τRF−1
νm: ~1011-1012 [s−1] for electrons~109-1010 [s−1] for ions
2. electron energy equation
Before starting to build a model…
νε (~109) >> τRF−1
3.2 Setting up and running a model-2
27
Step 1: Input constant parameters and variables
Step 2: Draw simulation domain and generate meshes• use of symmetry (3D → 2D → 1D)
Step 3: Add the governing equations and the boundary conditions• general PDE mode rather than predefined modules• Lagrange quadratic element mostly works• finer meshes at electrodes and coarser meshes at the center
Step 4: Select time dependent solver• UMFPACK (default linear solver), or PARDISO (memory efficient)• Absolute tolerance: 0.0001, Relative tolerance : 0.001
3.2 Setting up and running a model-3
28
Initial conditions:•continuity equation: low and uniform density (e.g. ~1012 m−3)•electron energy equation: low and uniform (e.g. ~1 eV)•Poisson’s equation: linear potential profile between electrodes
A few more tips before running the simulation…
Periodic steady state:•Running for 100-1000 RF cycles•Recording transient data of all variables to see the convergence at a fixed point (e.g. at the center)
Run the simulation!
3.2 Setting up and running a model-4
29
3.2 Setting up and running a model-5
2.0
1.5
1.0
0.5
0.0
norm
aliz
ed v
aria
bles
5004003002001000number of RF cycles
ne
ni
nnε
Φ
Transient behavior of variablesat the center of gap (= 1 mm)
1.4
1.2
1.0
0.8
0.6
0.4
0.2
0.0
dens
ity
[10
17 m
-3]
2.01.51.00.50.0x [mm]
5
4
3
2
1
0
electron energy [eV]
ne
ni
nn
ε
Phase-averaged propertiesafter 500 RF cycles
30
3.2 Setting up and running a model-6
total current continuity:
computational environment• CPU: dual AMD Opteron 250• memory: 12 GB• OS: Linux (OpenSuse)
load of the model• number of meshes: ~250• number of DOF: ~4000 60 RF cycles per hour
(~5 hours until a steady state)memory usage: ~ 600 MB
After running the simulation…
total 0 const. (eq-5 )j jj
j qt
ε ∂ ′= + =∂ ∑E Γ
mesh size dependency: doubling (or halving) the mesh size
grid Peclet number (for ions): grd ~ 2 (eq-21)i
i
hP
Dμ
= <E
31
Example: a fixed current density
solve for a single RF cycle
3.3 COMSOL with Matlab-1
A sample Matlab script to control the COMSOL solver
calculate phase-averaged current density
total 00
1 (eq-22)RF
j jjRF
J q dtt
τ
ετ
⎛ ⎞∂= +⎜ ⎟⎜ ⎟∂⎝ ⎠
∑∫E Γ
adjust magnitude of the voltage
( )0 goal total (eq-23)c J J′Φ = Φ + −
32
V-I curve predicted by a fluid model
voltage control
2.0
1.5
1.0
0.5
0.0
curr
ent d
ensi
ty [
mA
/mm
2 ]
5004003002001000
voltage amplitude [V]
current control
3.3 COMSOL with Matlab-2
lost convergence
33
•power: <1W• voltage: ~300Vpkpk
• frequency: 13.56MHz• gas: helium
Images of plasma needle discharge
E. Stoffels et al., Plasma Phys. Control. Fusion 46, B167 (2004)
3.4 Plasma needle-1
without surface with surface
http://medicalphysicsweb.org/
Applications in biomedicine
34
1 mm
needle
Mesh size: 3 ∼ 140 μmNumber of mesh: 3,000 ∼ 5,000Shape function: Lagrange-quadraticNumber of DOF: 70,000 ∼ 90,000
RF (13.56 MHz)
φ = 30 μm
axis of symmetry
1 mm
3.4 Plasma needle-2
35
[1017 m-3]
0
1
2
0.2
0.4
0.6
0.8
1.2
1.4
1.6
1.8
1015
1016
1017
3.4 Plasma needle-3: discharge at 1 mW
36
-0.2
-0.1
0.0
0.1
0.2
curr
ent
[mA
]
1.00.80.60.40.20.0f t
-1.0
-0.5
0.0
0.5
1.0
normalized voltage
Vext
Idsp
Ie
Iion
Itotal
Phase-averaged particle density Current properties
1015
1016
1017
1018
1019
1020
dens
ity
[m-3
]
1.00.80.60.40.20.0
z [mm]
electron He* He+ He2* He2+ N2+
3.4 Plasma needle-4: discharge at 1 mW
37
[1025 m-3s-1]
0 2 4 6 8 10
ionization rate on the symmetry axis
Sheath
16
12
8
4
0
elec
tron
ener
gy
[eV
]
0.300.200.100.00z [mm]
-60
-40
-20
0
electric field [105 V
m-1]
4
3
2
1
0
-1heat
ing
rate
[1
09 Wm
-3 ]
0.300.200.100.00z [mm]
joule heating inelastic loss elastic loss
3.4 Plasma needle-5: discharge at 1 mW
38
[1019 m-3]
0
1
2
0.2
0.4
0.6
0.8
1.2
1.4
1.6
1.8
1017
1018
1018
1019
1019
3.4 Plasma needle-6: discharge at 100 mW
39
Phase-averaged particle density Current properties
-1.5
-1.0
-0.5
0.0
0.5
1.0
1.5
curr
ent
[mA
]
1.00.80.60.40.20.0f t
-1.0
-0.5
0.0
0.5
1.0
normalized voltage
Vext
IdspIe
Iion
Itotal
1016
1017
1018
1019
1020
1021
dens
ity
[m-3
]
1.00.80.60.40.20.0z [mm]
electron He* He+ He2* He2+ N2+
3.4 Plasma needle-7: discharge at 100 mW
40
[1027 m-3s-1]
0 3 6 9 12 15
ionization rate on the symmetry axis
Sheath-150
-100
-50
0
50
100 electric field [105 V
m-1]
0.200.150.100.050.00z [mm]
20
15
10
5
0
elec
tron
ener
gy
[eV
]
4
3
2
1
0
-1heat
ing
rate
[1
011 W
m-3
]
0.200.150.100.050.00z [mm]
joule heating inelastic loss elastic loss
-150
-100
-50
0
50
100 electric field [105 V
m-1]
1.00.90.80.7z [mm]
20
15
10
5
0
elec
tron
ener
gy
[eV
]
4
3
2
1
0
-1heat
ing
rate
[1
011 W
m-3
]
1.00.90.80.7z [mm]
joule heating inelastic loss elastic loss
3.4 Plasma needle-8: discharge at 100 mW
41
1relative computational cost4,000Number of finite element3 μmMinimum mesh size
2D axisymmetric
1.5 mm
1 m
m
Needle Trea
ted
surfa
ce
1 mm
Needle tip
Treated surface
1D spherical3 μm2001/50
3.4 Plasma needle-9: from 2D to 1D
42
< low power (1 mW) > < high power (1000 mW) >
1015
1016
1017
1018
1019
1020
dens
ity
[m-3
]
1.00.80.60.40.20.0distance from inner electrode [mm]
metastables
electrons
positive ions
1017
1018
1019
1020
1021
1022
dens
ity
[m-3
]
1.00.80.60.40.20.0distance from inner electrode [mm]
metastables
positive ions
electrons
3.4 Plasma needle-10: 1D spherical model
43
< phase-averaged total ionization rate >
1022
1023
1024
1025
1026
1027
1028
ioni
zatio
n ra
te [
m-3
s-1]
1.00.80.60.40.20.0distance from the inner electrode [mm]
100 mW
300 mW
1000 mW
1 mm
(He flow: 2 m/s)
He
He
Photo: collaborative work with Dr. E.Stofflesin Eindhoven University of Technology
3.4 Plasma needle-11: 1D spherical model
44
< high power condition >< low power condition >
1016
1017
1018
1019
1020
dens
ity
[m-3
]
1.00.80.60.40.20.0distance from inner electrode [mm]
metastables
positive ions
electrons
1017
1018
1019
1020
1021
dens
ity
[m-3
]
1.00.80.60.40.20.0distance from inner electrode [mm]
metastables
positive ionselectrons
3.4 Plasma needle-12: 2D and 1D
45
20
15
10
5
0
pow
er
[mW
]
20016012080
voltage amplitude [V]
2D axisymetric 1D spherical
Power-voltage curve
1017
1018
1019
1020
1021
dens
ity
[m-3
]
1.00.80.60.40.20.0z [mm]
1017
1018
1019
1020
1021
dens
ity
[m-3
]
electron He* He+ He2* He2+ N2+
Time-averaged density
1D spherical
2D axisymmetric(on the axis)
3.4 Plasma needle-13: 2D and 1D
46
4.1 Introduction
4.2 Chemical reactions in fluid model
4.3 Example-1: simplified chemistry model for helium with impurity
4.4 Example-2: plasma chemistry in air
4.5 Tips for simulation with detailed chemistry model (advanced)
4. Plasma chemistry at atmospheric pressure
47
4.1 Introduction
Mass spectrometry in helium plasma needle discharge
E. Stoffels et al., IEEE Trans. Plasma Sci., 36, 1441 (2008)
E. Stoffels, et al., Plasma Sources Sci. Technol. 15, 501 (2006)
48
4.2 Chemical reactions in fluid models-1
solve Boltzmann equation
solve plasma equations
μe, De
cross sections for various species and paths
various electron impact reaction rate coefficients
reaction rate coefficientsfor neutrals/ions
10 exp( / ) (eq-24)cr th
bk c T E k T= −
(c1= 0: Arrhenius equation)
• classical gas kinetic theory• transition state theory• empirically…
Maxwellian?
Yes!
No… (= electrons)
49
f(Tg)f(Tg)f(Tg)f(Tg)f(ε)f(ε)f(Tg)f(Tg)f(ε)f(ε)f(ε)f(ε)
ion recombinationA+ + B− + M → A + B + M
electron impact dissociationA2 + e → A + A + 2e
A + B + M → C + D + M
A+ + B → A + B+
A− + B → A + B + eA + e → A−
A+ + e + M → A + MA* + B → B+ + A + eA* + A* → A+ + A + e
A* + e → A+ + 2eA + e → A+ + 2eA + e → A* + e
neutral-neutral reaction
charge transferelectron detachmentelectron attachmentelectron recombinationPenning ionizationassociative ionization
stepwise ionizationelectron impact ionization electron impact excitation
f(ε): rate constant obtained by solving Boltzmann equation
4.2 Chemical reactions in fluid models-2
50
• Cross section data set by A.V. Phelps in JILA (http://jila.colorado.edu/~avp/)• Cross sections available in BOLSIG+• GAPHYOR online database (http://gaphyor.lpgp.u-psud.fr/)
• M. Capitelli, et.al, Plasma kinetics in atmospheric gases (Springer, Berlin, 2000).
• L.M. Chanin, et al., Phys. Rev. 128, 219 (1962).• T. D. Mark, et al., Phys. Rev. A 4, 1445 (1971).• H.W. Ellis, et al., At. Data Nucl. Data Tables 22, 179 (1978).• C.B. Collins, et al., J. Chem. Phys. 68, 1391 (1978).• J.W. Parker, et.al, J. Chem. Phys. 75, 1804 (1981).• J.M. Pouvesle, et.al, J. Chem. Phys. 77, 817 (1982).• H. Bohringer, et al., Int. J. Mass Spectrom. Ion Phys. 52, 25 (1983).• J.M. Pouvesle, J. Chem. Phys. 83, 2836 (1985).• F. Emmert, et al., J. Phys. D 21, 667 (1988).
Resources for reaction rate coefficient and cross sections data set
4.2 Chemical reactions in fluid models-3
51
• H. Matzing, Adv. Chem. Phys. 80, 315 (1991).• I.A. Kossyi, et.al, Plasma Sources Sci. Technol. 1, 207 (1992).• M.J. Kushner, J. Appl. Phys. 74, 6538 (1993).• P.C. Hill, et al., Phys. Rev. A 47, 4837 (1993).• T.L. Williams, et al., Mon. Not. R. Astron. Soc. 282, 413 (1996).• R. Atkinson, et al., J. Phys. Chem. Ref. Data 26, 1329 (1997).• G.S. Voronov, At. Data Nucl. Data Tables 65, 1 (1997).• O. Eichwald, et al., J. Appl. Phys. 82, 4781 (1997).• H. Tawara, et al., NIFS DATA-51 (1999).• V.G. Anicich, J. Phys. Chem. Ref. Data 22, 1469 (1999).• S. Rauf, et al., J. Appl. Phys. 88, 3460 (1999).• L.W. Sieck, et al., Plasma Chem. Plasma Process. 20, 235 (2000).• J.T. Herron, et al., Plasma Chem. Plasma Process. 21, 459 (2001).• I Stefanovic et al., Plasma Sources Sci. Technol. 10, 406416 (2001).• F. Tochikubo, et al., Jpn. J. Appl. Phys. 41, 844852 (2002).• R. Dorai, et al., J. Phys. D 36, 666 (2003).• C.D. Pintassilgo et al., J. Phys. D 38, 417430 (2005).• K.R. Stalder, et.al, J. Appl. Phys. 99, 093301 (2006). etc. etc. etc…
4.2 Chemical reactions in fluid models-4
52
A. Ricard et al., Surf. Coat. Tech. 112, 1 (1999)
OES in helium glow DBD
4.3 Helium plasmas with impurity-1
He DBD for material processing
measured waveform
53
Y B. Golubovskii, et al.,J. Phys. D 36, 39 (2003)Y. Sakiyama et al., J. Appl. Phys. 101, 073306 (2007)
4.3 Helium plasmas with impurity-2
N2+ + e → N2R13
He2+ + N2 → N2
+ + He2*R12
He2* + N2 → N2
+ + 2He + eR11
He* + N2 → N2+ + He + eR10
He2+ + e → He* + HeR9
2He2* → He2
+ + 2He + eR8
2He* → He2+ + eR7
He2* + M → 2He + MR6
He+ + 2He → He2+ + HeR5
He* + 2He → He2* + HeR4
He* + e → He+ + 2eR3
He + e → He+ + 2eR2
He + e → He* + eR1
ReactionIndex
e
He*
He He+ +R2
R1R3
He2*
R4
eHe2+ +
R7
R8
N2+ e+
R11R10
54
4.3 Helium plasmas with impurity-3
T. Martens et al., Appl. Phys. Lett. 92, 041504 (2008)
Volume-averaged particle densityfor different impurity level (helium DBD)
X. Yuan, et al., IEEE Trans. Plasma Sci., 31, 495 (2003)
Particle density distributionswith 0.5ppm N2 (helium RF)
55
4.4 Plasma chemistry in air-1
48 species• 11 negative particles: e, O−, O2
−, O3−, O4
−, H−, OH−, NO−, N2O−, NO2
−, NO3−
• 16 positive particles: N+, N2+, N3
+, N4+, O+, O2
+, O4+, NO+, N2O+,
NO2+, H+, H2
+, H3+, OH+, H2O+, H3O+
• 21 neutrals/radicals: N, N*, N2, N2*, N2**, O, O*, O2, O2*, O3,NO, N2O, NO2, NO3, N2O5, H, H2, OH,H2O, HO2, H2O2
630 reactions
• 21 electron impact excitation/ionization/dissociation• 76 electron recombination/attachment• 159 charge transfer• 245 ion recombination• 129 neutral-neutral reactions
56
• pulse-like plasmas• 0D simulation (spatially uniform plasmas)• pressure: 1 atm• gas temperature: 300 K• gas concentration: air with 30% humidity• computational time: ~10 hours
(Dual Opteron 250, 12GB Mem, comsol3.5a)
4.4 Plasma chemistry in air-2
,j
j ll
nR
t∂
=∂ ∑
on (100 ns)
1 cycle (100 μs)
E = 3×106 V/mne = 1017 m−3
Various air DBD devices for biomedicine
Drexel, US Max-Planck, DEBerkeley, US
Model description
57
10-9
10-8
10-7
10-6
10-5
10-4
10-3
10-2
10-1
100
dens
ity fr
actio
n
10-9 10-7 10-5 time [s]
neutralsOx
NxOy
HxOy
Nx
10-9 10-7 10-5 time [s]
positive ions
Ox+HxOy
+
10-9 10-7 10-5 time [s]
negative ions
NxOy-Ox
-
electronHxOy
-
4.4 Plasma chemistry in air-3
time development of species density (in periodic steady state)
58
4.4 plasma chemistry in air-4
10-8
10-7
10-6
10-5
10-4
10-3
10-2
10-1
100
dens
ity fr
actio
n
O3
N2O5
N2OH2O2O2
*
ONO2HO2
OH NOH2
NNO3
(charged particle density < 10ppb)
phase-averaged species density (in periodic steady state)
59
74%
O + O2 + M → O3 + M
6%: O3 + OH → HO2 + O2
6%: e + O3 → O + O2 + e
4%: O2* + O3 → O + 2O2
3%: NO + O3 → NO2 + O2
Ozone reaction paths
4.4 plasma chemistry in air-5
60
30%: O + NO2 → NO + O2
41%: NO + O3 → NO2 + O2
8%: N* + O2 → NO + O*
5%: NO + HO2 → NO2 + OH
4%: N + OH → NO + H
4.4 plasma chemistry in air-6
NO reaction paths
61
40%: NO + O3 → NO2 + O2
29%: O + NO2 → NO + O2
8%: NO2 + NO3 + M →
N2O5 + M
7%: O + NO2 + M →
NO3 + M
4%: NO + HO2 → NO2 + OH
4.4 plasma chemistry in air-7
NO2 reaction paths
62
NO2 NO
O3
O
NO3
N2O5
HO2
N
OH
N*
Oe, O2
*
O2
4.4 plasma chemistry in air-8
63
r
r
s rs s s s
N1 211 1 1 1
N1 222 2 2 2
N N1 2N N N N
n R R Rtn R R Rt
nR R R
t
∂+ ∇ ⋅ = + + +
∂∂
+ ∇ ⋅ = + + +∂
∂+ ∇ ⋅ = + + +
∂
Γ
Γ
Γ
K
K
M
K
Before starting simulation with hundreds of reactions…
Ns
Nr
For example…• 40 species/700 reactions (air)• one-dimensional, RF excitation• 12 GB, Dual Opteron 250
4.5 Tips for complex chemistry model-1
highly nonlinear problems(stiff problem)
heavy computation
wait for a few months until reaching steady state?
64
1. Sensitivity analysis
4.5 Tips for complex chemistry model-2
H. Rabitz et al, Ann. Rev. Phys. Chem. 34, 419 (1983)
To reduce the computational time…
jj
dndt
+ ∇ ⋅Γ ( , ) (eq-1 )
(eq-25)
0 (eq-26)
r rl l l l
jr r r r r r
jl l l l l l
jljlr
jl
R k t k n n
nd n R R R t R Rdt t nk k k k k k
dS R R Sdt nk
′ ′′ ′′= =
⎛ ⎞⎛ ⎞ ∂∂ ∂ ∂ ∂ ∂ ∂ ∂= = + = +⎜ ⎟⎜ ⎟⎜ ⎟ ⎜ ⎟∂ ∂∂ ∂ ∂ ∂ ∂ ∂⎝ ⎠ ⎝ ⎠∂ ∂
= + =∂∂ sensitivity coefficient
jl rl
nSk∂
=∂
(steady state assumption)
1
(eq-27)jl rj l
R RSn k
−⎛ ⎞∂ ∂
= −⎜ ⎟⎜ ⎟∂ ∂⎝ ⎠(j×l) matrix (l×1) matrix
• low computational load• perturbation around equilibrium state• sensitivity ≠ dominant reaction path
65
4.5 Tips for complex chemistry model-3
To reduce the computational time…2. Reference calculation
jj
dndt
+ ∇ ⋅Γ ( , ) (eq-1 )r rl l l lR k t k n n′ ′′ ′′= =
solve ODEs in several typical conditions (e.g. given ne, ε)
calculate contribution matrix (normalized reaction rates for each species)
s
r s r
11 1N
N 1 N N
(eq-28)lj
R R
R R
⎡ ⎤⎢ ⎥
Λ = ⎢ ⎥⎢ ⎥⎣ ⎦
L
M O M
L
eliminate unimportant reaction paths (e.g. 1% threshold)
• medium computational load• directly evaluating reaction rate• need of finding typical conditions
species
reaction
normalized
66
5.1 Introduction
5.2 Interaction between neutral gas flow and plasmas
5.3 Example-1: Plasma jet and flow (one-way coupling)
5.4 Example-2: RF plasma needle and flow (two-way coupling)
5. Neutral gas dynamics
67
5.1 Introduction
Old Dominion, US
Loughborough, UK
Eindhoven, NL
• gas: rare gas, air, hydrocarbon
• power: DC, RF, Microwave
• application: etching, thin film deposition, biomedicine
Greifswald, GE
feed gas
plasmas
air
68
5.2 Plasma-flow interaction-1
( )( )( )( )
0
p
air air
0 (eq-29)
( ) (eq-30)
(eq-31)
0 (eq-32)(eq-33)
iu p g
T c T Q
Dp RT
η
ρ
ρ ρ ρ
λ
ρω ρ ω
ρ
∇ ⋅ =
∇ ⋅ = −∇ − ∇⋅ − −
∇ ⋅ − ∇ + =
∇ ⋅ − ∇ =
=
u
u τ
u
u
Governing equations for neutral gas flow:total mass conservation:
total momentum conservation:
total energy conservation:
mass conservation of air:
perfect gas law:
(need compressible N-S equation !)
R.B. Bird, et al., Transport Phenomena (Wiley, New York, 2002)
Assumption: laminar flow, no thermal radiation
Re Re (~ 2000: inside a tube)cudυ
= <
69
plasma fluid model
5.2 Plasma-flow interaction-2
neutral gas heat and mass transfer model
• gas temperature• gas velocity• gas component
• momentum transfer• energy transfer
• background gas density• mobility and diffusion coefficients for electrons/ions• diffusion coefficients for neutrals• reaction rate coefficients (including elastic energy loss)• flux of species
70
5.2 Plasma-flow interaction-3
Momentum transfer from plasmas to neutral gas flow
J.P. Boeuf et al., J. Appl. Phys. 97, 103307 (2005)C.C. Leiby, Phys. Fluids 10, 1992 (1967)J-S Chang, IEEE Trans. Diel. Electr. Insul. 1, 871 (1994)
body force (ion wind): pls ~ (eq-34)i if q n E
NN
N
Ni
E
pls ,,
,
( ) (eq-6)
( )
m
j m j jj i e
j j jj j j j j j j
j i e
mn mn qn p mnt
f mn
m nq n p m n
t
υ
υ=
=
∂+ ∇ ⋅ = − ∇ −
∂=
∂⎧ ⎫= − ∇ − − ∇ ⋅⎨ ⎬
∂⎩ ⎭
∑
∑
u uu E u
u
uE u u
Under typical conditions: , ( ) othersi i e e b e eq n q n k n T> ∇ >E E
from ions
71
5.2 Plasma-flow interaction-4
Energy transfer from plasmas to neutral
external electrical power
from plasmas to neutral
(=Joule heating)
pls e-N N-N~ Γ (eq-35)i iQ Q q Q+ ⋅ +Eheating source:electrons (eq-8) ions
Γ Γe e i iP q q= ⋅ + ⋅E E
source terms for EEE
e-N e-iΓe e eS q Q Q= ⋅ − −E
chemical reactions
source terms for IEE
e-i i-N
i-N e-i
Γ (~ 0)~ Γ
i i i
i i
S q Q QQ q Q
= ⋅ + −
⋅ +
EE
pls e-N i-N N-N
e-N e-i N-NΓi i
Q Q Q Q
Q q Q Q
= + +
= + ⋅ + +E
elastic collision
Energy transfer between electrons, ions, and neutrals
72
Assumption: heat/mass transfer from neutral ( < ~10−3 s)>> τRF (external electric field oscillation)
5.2 Plasma-flow interaction-5
solve time dependent plasma equations for one RF cycle
solve steady state neutral gas flow equations
pls pls0 0
1 1,RF RF
i i i iRF RF
f q n dt Q q n dtτ τ
τ τ= = ⋅∫ ∫E E
73
X.Liu and M.Larousi, J. Appl. Phys. 100, 063302 (2006).
N. Merciam-Bourdet et al, J. Phys. D 42, 055207 (2009)
M. Teschke et al, IEEE Trans. Plasma Sci. 33, 310 (2005)
Observed ring-shaped emission pattern
5.3 Plasma jet-1: introduction
74
He
N22D steady state
neutral gas flow
r
N2 densityc
• He: 7 slpm• 7 kV pulse excitation• 8 kHz repetition
1D plasma dynamics in cylindrical coordinates(cross sectional view)
r
N2 density distribution
5.3 Plasma jet-2: one way coupling
75
( )( )( )
2 2N N
0
0
i
D
u p
ρ
ρω ρ ω
ρ
∇ ⋅ =
∇ ⋅ − ∇ =
∇ ⋅ = −∇ − ∇⋅
u
u
u τ
Compressible N-S equation
: total mass continuity
: continuity for N2
: total momentum continuity
0 10 20 30 50
[mm]
40
z
r
-10-20
10
20
0
Mole fraction of airN2 rich
He rich
He channel
0.4
0.3
0.2
0.1
0.0
mol
e fr
actio
n of
N2
2.01.51.00.50.0r [mm]
5.3 Plasma jet-3: neutral gas flow
76
r
0
nN2
(mass continuity)
(drift-diffusion)
(Poisson’s eq. in r-direction)0
( )1
sgn( )
( )1
i ii
ii i i i r i
ri i
i
n r St r r
nq n E D
rrE q n
r r
μ
ε
∂ ∂ Γ+ =
∂ ∂∂
Γ = −∂
∂=
∂ ∑
Fluid model with local field approximation
N2
Hechannel
• species: e, He*, He2*, He+, He2
+, N2*, N2
+
• rate coefficients: from local Boltzmann equation (local field and N2 concentration)
• pressure: 1 atm• temperature: 300 K• solver: COMSOL and Matlab
5.3 Plasma jet-4: plasma dynamics
77
r
0
nN2
Ez
125 μs (8 kHz)
Ez = 3×105 V/m
0
400 ns
2 2r zE E= +E
Given electric field (not self-consistent!)
givenPoisson’s eq.
( )k f= Ereaction rate:
r
5.3 Plasma jet-5: given electric field
78
given electric field
particle density distributionin radial direction
5.3 Plasma jet-6: time evolution of bullet
79
5.3 Plasma jet-6: time evolution of bullet
80
1023
1024
1025
1026
1027
1028
1029
reac
tion
rate
[m
-3s-1
]
2.01.51.00.50.0r [mm]
excitation direct ionization Penning ionization
1023
1024
1025
1026
1027
1028
1029
reac
tion
rate
[m
-3s-1
]
2.01.51.00.50.0r [mm]
excitation direct ionization Penning stepwise associative
early stage (200 ns) late stage (400 ns)
43210E z
[105 V
/m]
10008006004002000time [ns]
eHe*
He He2* N2
+
N2
e
5.3 Plasma jet-7: Penning ionization is a key
81
amplitude : 7 kVpulse width : 2 μsrepetition rate : 8 kHz
inner diameter: 3 mm
Time resolution: 1 nsSpatial resolution: ~50 μm
Helium flow: 7 slpm
5.3 Plasma jet-8: for comparison with simulation
82
6000
5000
4000
3000
2000
1000
0
inte
nsity
800700600500400300
wavelength [nm]
OHN2
N2+
N2+
N2+
He
He He
He
He
O
2 2u gB Σ X Σ+ +→ 3 , , 2 ,S P D S P→
N2+(B)
He*, He2* (40%)
N2+(X)
3SPD
2S
2Pe
kem
kex
Emission rate = kem~ kex (kem >> kex)~ kiz (kiz ~ kex)
He2+ (75%)
kPen
kchg
Emission rate = kem~ kPen+ kchg (kem >> kPen, kchg)
kem
Effective emission rate = kiz + kPen+ kchg
5.3 Plasma jet-9: ionization = emission?
83
1.0
0.8
0.6
0.4
0.2
0.0
norm
aliz
ed in
tens
ity
-2 -1 0 1 2r [mm]
OES Model
0 20 mm
zr
40 mm
integration time for OES:100 ms (800 bullets)
Y. Sakyiama et al, Appl. Phys. Lett. 96 (2010) 041501
5.3 Plasma jet-10: ring shaped pattern
84
J.Goree, et al, J. Phys. D. 39, 3479 (2006) and IEEE Trans.Plasma Sci. 34, 1317 (2006)(Images courtesy of Prof. John Goree)
• RF(13.56 MHz)-excited• gas: He • gap distance: 2.5 ~ 4 mm
Killing pattern
light intensity
1 2 3 4 5 6 7 8
radial position
0.3 m/s
5 mm
1 2 3 4 5 6 7
radial position
1.0 m/s
5.4 Plasma needle-1: introduction
85
( )
0
sgn( )
5 53 3
ii i
i i i i i i i
ee e e e
i i
n St
q n D n nn
n D Qt
q n
μ
εε ε
ε
∂+ ∇ ⋅ =
∂= − ∇ +
∂ ⎛ ⎞+ ∇ ⋅ − ∇ = − ⋅ −⎜ ⎟∂ ⎝ ⎠∇ ⋅ = ∑
Γ
Γ E u
Γ Γ E
E
Neutral Gas flow
( ) ( )( )( )
air air
p
0, 0
i i i
i i el
D
u p q n
T c T q Q
ρ ρω ρ ω
ρ
λ
∇ ⋅ = ∇ ⋅ − ∇ =
∇ ⋅ = −∇ − ∇⋅ +
∇ ⋅ − ∇ + = Φ + +
∑∑
u u
u τ E
u Γ E
Plasma dynamics
(mass conservation)
(momentum conservation)
(energy conservation)
(mass conservation)
(drift-diffusion)
(electron energy)
(Poisson’s equation)
He flow
air (diffusion)
Y. Sakyiama et al, Plasma Sources Sci. Technol. 18, 025022 (2009).
5.4 Plasma needle-2: two-way coupling
86
insulator
5 mm
5 m
m
1 mm 2.5 mm
r
zneedle
glass plate
N2 (1atm)
N2 (1atm)
He (1.5 m/s)
Unknown variablesHe/N2 concentrationgas pressuregas flow velocity (r and z)gas/needle temperature
5.4 Plasma needle-3: neutral gas flow
87
needle
insulator
2 mm
1 m
m
1.5 mm
0.85 mm
glass plate
Unknown variablesdensity: electron, He*, He+,
He2*, He2
+, N2+
electron energyelectrical potential
5.4 Plasma needle-4: plasma dynamics
88
Gas temperatureMole fraction of air (log scale)
5.4 Plasma needle-5: gas flow field
89
-0.5
-1
0
0.5
z [m
m]
1018
10171016
electrons
10181017
1016
He*
1018
1019
0
-0.5
-10.5 1 1.5 2
0
0.5
z [m
m]
r [mm]
1018
1017
1016
He2+
r [mm]0 0.5 1 1.5 2
10171016
N2+
5.4 Plasma needle-6: particle density
90
0
-0.5
-10.5 1 1.5 2
0
0.5
z [m
m]
r [mm]
0 0.2 0.4 0.6 0.8 1
[1023 m-3s-1]
gap:
3 m
m4 mm
needleinsulator
He He
Experimental resultsby J. Goree et al
Predicted emission intensity
5.4 Plasma needle-7: ring-shaped emission!
eHe*
He He2* N2
+
N2
e
91
Humid air concentration
needle Insulatortube
humid air concentration:2D neutral flow simulation
(N-S equation, convection-diffusion)
1D fluid model with detailed chemistry in spherical coordinates
on-axis(1mm gap)
off-axis(2mm gap)
Which is the major species hitting the surface?
S. mutans S. mutans
on-axis off-axis
nair/nHe<10-5 nair/nHe>10-3
5.4 Plasma needle-8: one-way coupling (again)
92
1016
1017
1018
1019
1020
1021
dens
ity
[m-3
]
2.01.51.00.50.0r [mm]
1016
1017
1018
1019
1020
1021
dens
ity
[m-3
]
1.00.80.60.40.20.0r [mm]
on-axis (1mm gap) off-axis (2mm gap)
He2+
N+,N2+
He2+
N+,N2+
O+,O2+
NO+
O+
H2O+,H+,OH+
NO+
5.4 Plasma needle-9: charged particle density
93
1016
1017
1018
1019
1020
1021
dens
ity
[m-3
]
2.01.51.00.50.0r [mm]
1016
1017
1018
1019
1020
1021
dens
ity
[m-3
]
1.00.80.60.40.20.0r [mm]
on-axis (1mm gap) off-axis (2mm gap)
He*,He2*
N,N*,N2*
He*,He2*
N,N*,N2*
O,O*,O2*
O,O*,O2*
H,OH,H2
H,OH,H2
NO
5.4 Plasma needle-10: neutral density
94
On-axis (1mm gap) Off-axis (2mm gap)
e
He*
He2*
N2+ O2
+He2+
He*
N2+ O2
+
H
H2O+
O N
NOOH
O2*O* N*
N2**
N2*
e
5.4 Plasma needle-11: reaction kinetics
95
12
10
8
6
4
2
0
flux
[10
19 m
-2s-1
]
e
NO2
+
H2O+
N2+
O
O2*
NOH OH
12
10
8
6
4
2
0
flux
[10
19 m
-2s-1
]
eN2
+
O2+
He2+
On-axis (1mm gap)
Off-axis (2mm gap)
S. mutans
S. mutans
5.4 Plasma needle-12: flux to a surface
96
6. Available codes for plasma simulation-1
1. Bolsig+:• Boltzmann solver for electrons• freeware• developed and managed by Dr. Hagelaar in LAPLACE
( G.J. M. Hagelaar et al., Plasma Sources Sci. Technol. 14, 722 (2005))
2. ELENDIF: • Boltzmann solver• Kinema Research & Software (http://www.kinema.com/)
3. HPEM:• solver for low pressure plasma processing reactors (ICP, RIE, ECR, etc)• developed and managed by CPSEG in U. Michigan
(http://uigelz.eecs.umich.edu/)
97
4. CFD-ACE+:• general PDE solver• plasma physics module available• ESI Group (http://www.esi-group.com/)
5. ANSYS Fluent:• general fluid dynamics solver • applicable to low pressure CVD simulation• ANSYS Inc. (http://www.ansys.com/)
6. COMSOL Multiphysics:• FE (finite element) solver• ~20 pre-defined application modules from fluid dynamics to mechanics• plasma module included in the latest version 4.1• Comsol, Inc. (http://www.comsol.com/)
6. Available codes for plasma simulation-2
98
7. SIGLO and SIPDP series:• plasma fluid solver in 1-D and 2-D from AC to RF• Kinema Research & Software (http://www.kinema.com/)
8. XPDP1, XPDP2, XPDS1:• particle-in-cell (PIC) solver• freeware• developed and managed by PTSG group in UC Berkeley
(http://ptsg.eecs.berkeley.edu/)
9. VORPAL, OOPIC Pro:• PIC solver• Tech-X corp. (http://www.txcorp.com/)
10. LSP Suite:• 2-D and 3-D PIC solver• Alliant Techsystems Inc. (http://www.mrcwdc.com/LSP/)
6. Available codes for plasma simulation-3
99
cp: specific heat [J kg−1 K−1]D : diffusion coefficient [m2s−1]e: electron charge (=1.60×10−19) [C]Eth: ionization/excitation energy [eV]fpls: body force from plasmas [kg m s−2] g: gravity (= 9.81) [m s−2]J: current density [A m−2]h: grid size [m]kinel: reaction rate coefficient [s−1, m3s−1, m6s−1 ] kel: elastic collision rate coefficient [m3 s−1]kb: Boltzmann constant (=1.38×10−23) [J K−1]m: mass [kg]n : density [m−3]p: pressure [Pa]Qpls: heating from plasmas [W m−3]Qe-N: collisional energy loss [W m−3]Qη: viscous heat dissipation [W m−3]
Notation
R : reaction rate [m−3s−1]S: sensitivity coefficientt : time [s]T: temperature [K]
100
ε : mean electron energy [eV]ε0 : vacuum permittivity (=8.85×10−12)
[CV−1m−1]εr : dielectric constantΦ: electrical potential [V]γ: secondary electron emission
coefficient [-]ϕ: work function [eV]λ: thermal conductivity [W m−1 K−1]ρ: neutral gas density [m−3]σs: surface charge [Cm−2]τRF: RF period [s]μ : mobility [m2 V −1 s−1]νm: momentum transfer collision
frequency [s−1]νε: electron energy relaxation frequency [s−1]ωair:mass fraction of air
E: electric field [V m−1]Γ: flux [m−2s−1]n: unit surface vector [-]τ: stress tensor [Pa]u: neutral gas velocity [m s−1]
Notation-2
Subscriptse : electroni : heavy positive ionsn: neutralsg: background gas