CRP (C O O RD INATED R ESEAR CH PROJECT ), IAE A M EETING “A TO MIC and M OLECULAR D ATA for PLA SMA M OD ELING ” V IEN NA , NOVEM BER 2008 M. C A PITELLI CNR IMIP BAR I – ITA LY D EPT O F CH EM ISTRY , U NIV ERSITY O F BAR I – ITA LY ELEMENTARY PROCESSES, THERMODYNAMICS AND TRANSPORT OF H 2 , O 2 AND N 2 PLASMAS
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E LEMENTARY P ROCESSES, T HERMODYNAMICS AND T RANSPORT OF H 2, O 2 AND N 2 P LASMAS.
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CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
M. CAPITELLI
CNR IMIP BARI – ITALY
DEPT OF CHEMISTRY, UNIVERSITY OF BARI – ITALY
ELEMENTARY PROCESSES, THERMODYNAMICS AND TRANSPORT OF
H2, O2 AND N2 PLASMAS
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
C.GORSE, S.LONGO, P.D IOMEDE, C.CATALFAM O, G.D’AMMANDO, M.C.COPPOLA Department of Chemistry, University of Bari, Bari , Italy
Department of Water Engineering an d Chemistry Polytechnic of Bari, Bari, Italy
COLLABORATORs
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
a) photodissociation of H2(), D2(), HD() and H2+()
b) heavy particle collision cross sections : H2(), D2() from recombinationc) H2() formation on graphited) heavy particle collision cross sections for O-O2 and N-N2 : fitting relationsd) collision integrals for O-O and O-O+ interactionse) collision integrals for N-N and N-N+ interactions: a phenomenological
approach
a) thermodynamic properties of atomic hydrogen plasmab) transport properties of atomic hydrogen plasma: cut-off criteriac) negative ion source modeling
ELEMENTARY PROCESSES
OUTLINE
THERMODYNAMICS, TRANSPORT AND KINETICS OF PLASMAS
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
PHOTODISSOCIATION PROCESSES for H2(), D2(), HD() and H2+()
• LYMAN and WERNER SYSTEMS• HIGH-ENERGY EXTRAPOLATION for STATE-DEPENDENT CROSS SECTIONS• derivation of
EFFECTIVE DIFFUSION-TYPE COLLISION INTEGRALSfor O-O+ INTERACTIONS involving LOW-LYING EXCITED STATES
ELASTIC CONTRIBUTION from POTENTIALS andINELASTIC CONTRIBUTION from CHARGE-EXCHANGE CROSS-SECTIONS
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
A PHENOMENOLOGICAL MODEL forHEAVY PARTICLE COLLISION INTEGRALS
CLASSICAL COLLISION INTEGRALS
INTERACTION POTENTIAL
PHENOMENOLOGICAL APPROACHAVERAGE INTERACTION
fitting formulas up to (4,4) orderA. LARICCHIUTA, G.COLONNA et al. Chemical Physics Letters 445 (2007) 133
“tuplet” ( ) characterising the colliding system
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
PHENOMENOLOGICAL APPROACH
ION-NEUTRAL4
6
INTERACTION POTENTIAL FEATURES
correlation formulas from physical properties of colliding partnersPOLARIZABILITY, CHARGE and
NUMBER of ELECTRONS EFFECTIVE in POLARIZATION
F.PIRANI et al. International Review in Physical Chemistry 25 (2006) 165
NEUTRAL-NEUTRAL
PREDICTION of POTENTIAL PARAMETERfor UNKNOWN SYSTEMS
hard interactionssoft interactions
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
3 100
4 100
5 100
6 100
7 100
8 100
9 100
101
1000 10000
O(3P)-O(1D)
O(1D)-O(1D)
O(3P)-O(1S)
O(1D)-O(1S)
O(1S)-O(1S)
TEMPERATURE [K]
COLLISION INTEGRALSCOMPARISON between CLASSICAL and PHENOMENOLOGICAL APPROACHES
LARICCHIUTA et al. (2008)
CAPITELLI et al. (1972)
phenomenological approach
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
INELASTIC (CHARGE TRANSFER) DIFFUSION-TYPE COLLISION INTEGRALs for N*-N+ INTERACTIONs
involving HIGH-LYING EXCITED STATES
Dependence of diffusion-type collision integrals for the interaction N+(3P)-N on the principal quantum number of the atom valence shell electrons, n, at T=10,000 K (different electronic states of N, arising
from the same electronic configuration have been considered. n=2 N(2p3 4S,2D,2P), n=3 N(2p23s 2P,4P;), n=4 N(2p24s 2P,4P;), n=5 N(2p25s 2P,4P;)
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
0.0
10.0
20.0
30.0
40.0
50.0
60.0
0.0 1.0 2.0 3.0 4.0 5.0
ELECTRONIC LEVEL EIGENVALUE [eV]
inelastic
elastic
effective
0.0
5.0
10.0
15.0
20.0
25.0
30.0
35.0
0.0 1.0 2.0 3.0 4.0 5.0
ELECTRONIC LEVEL EIGENVALUE [eV]
inelastic
elastic
effective
EFFECTIVE DIFFUSION-TYPE COLLISION INTEGRALSfor N-N+ INTERACTIONS involving LOW-LYING EXCITED STATES
ELASTIC CONTRIBUTION from PHENOMENOLOGICAL POTENTIALS andINELASTIC CONTRIBUTION from CHARGE-EXCHANGE CROSS-SECTIONS
T = 10,000 K
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
a) photodissociation of H2(), D2(), HD() and H2+()
b) heavy particle collision cross sections : H2(), D2() from recombinationc) H2() formation on graphited) heavy particle collision cross sections for O-O2 and N-N2 : fitting relationsd) collision integrals for O-O and O-O+ interactionse) collision integrals for N-N and N-N+ interactions: a phenomenological
approach
a) thermodynamic properties of atomic hydrogen plasmab) transport properties of atomic hydrogen plasma: cut-off criteriac) negative ion source modeling
ELEMENTARY PROCESSES
OUTLINE
THERMODYNAMICS, TRANSPORT AND KINETICS OF PLASMAS
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
• (curve a) energy levels from the Debye-Hückel potential [23]
• (curve b) energy levels from the Coulomb potential
• (curve c) only hydrogen ground state (fH= 2, cp,int(H)=0).
For curves a and b the number of l evels is truncated by using the Griem cut-off, calculatedself-consistently with the plasma composition.
THERMODYNAMIC PROPERTIES for ATOMIC HYDROGEN PLASMA
M. Capitelli, D. Giordano, G. ColonnaThe role of Debye-Hückel electronic energy levels on the thermodynamic properties of hydrogen plasmas including isentropic coefficientsPhysics of Plasmas 15(8) (2008) 082115
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
Internal partition function Internal specific heat
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
internal state contribution
reaction contribution
CONTRIBUTION TO SPECIFIC HEAT
Frozen Specific Heat Reactive Specific Heat
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
HYDROGEN MIXTURE ISENTROPIC COEFFICIENT
Total Frozen
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
GROUND STATE METHODS
DEBYE HÜCKEL CRITERION
CONFINED ATOM APPROXIMATION
internal energy = 0
particle density
IN ANY CASE
DRASTICALLY DECREASES
INCREASING PRESSURE
or ELECTRON DENSITY!!!
TRANSPORT PROPERTIES for ATOMIC HYDROGEN PLASMA : CUT-OFF CRITERIA
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
1018
1020
1022
1024
1026
1 104
2 104
3 104
4 104
5 104
nH
, m
-3
Temperature, K
p=1000atm
p=1atm
p=100atm
EFFECT of DIFFERENT CUT-OFF CRITERIA on ATOMIC HYDROGEN NUMBER DENSITY
GROUND-STATE
DEBYE-HUCKEL
CONFINED-ATOM
Trampedach et al. Astrophys. J. (2006)
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
3 CRITICAL AREAS (“remote” source)• Source chamber (driver): ICP (transformer) heating at high RF power No sheath losses Hot electrons• Expansion region: H2 vibrational excitation• Extraction region: Magnetic filtering Cold electrons H- production (surface/volume) Electron removal
Length 0.35 m
Radius 0.2 cm
Input Power 170 kW
Current coil 100 A
Frequency 1 MHz
Pressure 0.6 Pa
Max magnetic field 160 G
Extraction grid potential -20 kV
RF-ICP NEGATIVE ION SOURCE
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
10-19
10-17
10-15
10-13
10-11
10-9
10-7
10-5
0,001
0,1
0 2 4 6 8 10 12 14
H2
(v) VDF
Vibrational level v
Boltzmann Tg VDF
€
Nv = N 1 − e−E v / k BTg
[ ]e−E v / k BTg
€
Ev = hω(v +1 / 2) − hωxe (v +1 / 2)2H2(v)
vibrational distribution function
(*) J. R. Hiskes et al., J. Appl. Phys. 53(5), 3469 (1982)(**) O. Fukumasa, K. Mutou, H. Naitou, Rev. Sci. Instrum. 63(4), 2693 (1992)
1015
1016
1017
1018
1019
1020
0 3 6 9 12 15
(eV + EV)(eV + EV) + AV(eV + EV) + AV + sV(eV + EV) + AV + sV + (Vt + VT)
vibrational distribution function (m
-3 )
vibrational level v
EXPANSION REGION: H2() EXCITATION
H2()VIBRATIONAL
DISTRIBUTION FUNCTION
CRP (COORDINATED RESEARCH PROJECT), IAEA MEETING “ATOMIC and MOLECULAR DATA for PLASMA MODELING” VIENNA, NOVEMBER 2008
FUTURE PERSPECTIVEs
a) elementary gas-phase processes involving Caesium b) direct approaches for gas-phase recombination
c) H2() formation on caesiated surfacesd) approaches for collision integral calculation
of highly excited states interactions
a) transport properties of air plasma with electronically excited statesb) transport of radiation