The EIRENE.DE online database for surface and A+M data in fusion edge modelling

Transcription

1 Member of the Helmholtz Association The EIRENE.DE online database for surface and A+M data in fusion edge modelling Detlev Reiter Institute of Energy Research Plasma Physics IAEA meeting on Technical Aspects of Atomic and Molecular Data Processing and Exchange (21th Meeting of the A+M Data Centers), 7-9 September 2011, IAEA Headquarters, Vienna, Austria

2 OUTLINE I Motivation (very short) II Current plasma chemistry modeling activities in FZJ (short) III Hydrogen and Helium Chemistry in Fusion Plasmas: the EIRENE code and the HYDKIN online toolboxes Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 2

3 Relative importance of plasma flow forces over chemistry and PWI I core plasma II edge region III divertor div(nv )+div(nv )= ionization/recombination/charge exchange II: midplain parallel vs. (turbulent) cross field flow III: target parallel vs. chemistry and PWI driven flow Dominant friction: p + H 2

4 ITER Integrated edge plasma simulation: From the barrier to the target Drift-Fluid turbulence: Attempt Input: Transp. Coeff. EMC3 (& B2) CFD, 2D & 3D Charged fluid parcels m 100 m scale Mostly ITER contractual work EIRENE 3D kinetic Gyro centers, Entire SOL and Core mm - m scale MACRO PMI inside solid: TRIM.xxx, Material science etc, nm-scale ERO, PEPC Real ions (and electrons) PSI in plasma, near solid (sub-) cm scale Input: Kinetic boundary conditions MICRO Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 4

5 ITER, B2-EIRENE simulation, fully detached, T e field hotter than 1 Mill deg. Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 5

6 Atomic, Molecular and Surface physics is mainly integrated into fusion edge plasma codes via kinetic (Monte Carlo) solvers: DEGAS-2 (US), NIMBUS (stopped), NEUT2D (JP), EIRENE (EU), B2 EIRENE (ITER, since 1991, TEXTOR, ASDEX, many more ) (FV, 2D) OSM EIRENE (D-IIID, ITER,.) EDGE2D EIRENE (JET, since 2007) (FD, 2D) EMC3 EIRENE (W7AS (1999), TEXTOR, W7X, ITER (2010) (MC, 3D) FIDAP EIRENE (Philips Lighting, finished, lamps marketed in 2008) (FEM, 3D) +.many stand alone applications to specific physics questions Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 6

7 Numerical tool for the edge plasma transport: B2-EIRENE code package SOLPS4.3: ITER.org (Cadarache) FZ Juelich jointly developed and applied: since about 15 years Self-consistent description of the magnetized plasma, and neutral particles produced due to surface and volume recombination and sputtering see B2: a 2D multi species (D +, He +,++, C , ) plasma fluid code Plasma flow Parameters CR codes: HYDKIN Computational Grid Source terms (Particle, Momentum, Energy) EIRENE: a Monte-Carlo neutral particle, trace ion (He +, C +, C ++ ) and radiation transport code. Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 7

8 ITER contractual edge modelling Goal: quantify PWI, when RMPs are applied in ITER (EMC3-EIRENE 3D tokamak edge transport application) F4E-GRT-055 (PMS-PE), FZJ-IPP-CEA (since july 2010) Goal: diagnostic mirror lifetime assessment (closing the gap between SOL and wall in B2-EIRENE) 1 st mirror ITER.CT FZJ (since Oct. 2009) CXRS port plug, CATIA design EIRENE code model via ANSIS interface (mirror lifetime assessment) Be erosion rate in CXRS port plug SOLPS4.x (ITER, FZJ) vs. SOLPS 5.y (IPP) F4E-OPE-258 FZJ, Univ. St. Petersburg, (Dec. 2010) Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 8

9 FZJ activities: Plasma Chemistry Modeling for Fusion First mirror First mirror 2 nd mirror I) CAD design Aperture First mirror II) grid generation ANSYS BES, CXRS, Data: O.Marchuk et al. Color: erosion rate inside port plug by Be wall impurities III) 3D EIRENE Monte Carlo Simulation Erosion, Deposition (lifetime) of mirrors PMI data: TRIM.xxx Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 9

10 After 12 years computational engineering for ITER divertor 2007: ITER design review: ALARM. Kukushkin A., Kotov. V., Reiter D. et al., Nucl. Sci. Eng., 2011, to appear The ITER design review found that PF coil set would not support range of operating space for 15 MA, Q DT = 10 inductive scenario goals to be met when more realistic assumptions used excessive V-s consumption during I p ramp-up restrictions on flattop time peaked current profiles during ramp-up instability broader current profiles due to H- mode pedestal PF6 coil current and field limits exceeded central solenoid separation forces restricting operational space divertor dome and slot clearances of 2007 design too small for nominal operating points and during disturbance transients Modification of PF system Change in equilibrium

11 2004 reference The geneology of ITER divertors : New reference design B2-EIRENE: main ITER edge plasma design tool Kukushkin A., Lisgo, S. et al. (ITER IO) Kotov. V., Reiter D. et al., (FZ-J) Pacher G. et al. (INRS-EMT, Varennes, Québec, Canada) 2009 reference l i = F F57 Calculations slow so use the previously studied variants to see the progression Extend parallelization of EIRENE to B2-EIRENE (2008), + HPC-FF,. Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 11

12 This work: plasma chemistry modeling for magnetic fusion devices Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 12

13 Many, external ressources www hydkin.de B2-EIRENE Many, often Matlab Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 13

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16 A&M Data HYDHEL, AMJUEL All data, figs, and references: HERE Detlev Reiter Institute of Energy and Climate Research Plasma Physics Association EURATOM FZJ No 16

17 Our own homemade database for fusion plasma chemistry modelling, in this sense described by M. Kushner, is publicly exposed on: Reviewed EIRENE database Series , (several IAEA CRP s) FZ-Jülich (R. Janev, D. Reiter et al.) Methane (CH y ) C 2 H y C 3 H y Silane (SiH y ) p,h,h -,H 2,H 2+,H 3 + JUEL 3966, Feb 2002 Phys. Plasmas, Vol 9, 9, (2002) 4071 JUEL 4005, Oct Phys. Plasmas, Vol 11,2, (2004) 780 JUEL 4038, Mar Contr. Plas.Phys, 47, 7, (2003) JUEL 4105, Dec Encycl. Low. Temp. Pl (in russian) Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 17

18 Basic input for EIRENE: A&M data, ( & surface data) Goal: publicly expose raw data used in any modelling Online data base and data analysis tool-box: - CR model condensation - Sensitivity analysis - Fragmentation pathway analysis - Reduced models Hydrocarbons Silanes H, H 2, H 3+,. W, W +,.W 74+ N, N 2 Next GOAL: BeH, BH, Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 18

19 raw data HYDKIN database toolbox EIRENE 3D Monte Carlo kinetic transport (ongoing) Interface Spectral (time scale) analysis fragmentation pathways Sensitivity analysis TEXTOR, JET, ASDEX, DIII-D, JT-60, LHD,.. ITER Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 19

20 Example: Hydrocarbon cross section database Molecular Data analysis ( IAEA, Data centers (ORNL, NIFS, ) CH 4 C 2 H 6 C 3 H 8 JR 2002 R. K. Janev and D. Reiter, Phys. Plasmas 9, 4071 (2002); DE RKJ 2009 JR 2004 JR Upgrade disabled: DE + published RKJ 2009 exp. Data JR 2004 JR 2004 inconsistent I-DI RKJ 2009 RKJ 2009 ## JR 2004 ## JR 2004 RKJ 2009 R. K. Janev and D. Reiter, Phys. Plasmas 11, 780 (2004) D. Reiter, R. K. Janev, Hydrocarbon collision database: revisions, upgrades and extensions, Atomic and Plasma-Material Interaction Data for Fusion, Vol 16, IAEA, Vienna, (2011), and: Contr. Plasma Phys. (2010) DI + RKJ 2009 JR 2004 # JR 2004 # 2011 Upgrade ongoing: more low T reactions: Particle exchange CX-PR JR 2002 JR 2004 JR 2004 R-DR JR 2002 RKJ 2009 RKJ 2009 DE: DE+: I-DI: DI+: CX-PR: R-DR: Dissociative excitation of neutral molecules Dissociative excitation of molecular ions Ionisation and Dissociative Ionisation of neutral molecules Dissociative Ionisation of molecular ions Charge exchange and particle re-arrangement Recombination, Dissociative Recombination # new experiments planned Univ. Louvian la Neuve, P. Defrance et al. # # Revision planned in 2011, Univ. Innsbruck, S. Huber et al., CPP 2011, in printing Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 20

21 Major difference to other online toolboxes: Not COLL. RAD., but SPECTRAL modelling (needed in transport codes for time-scale analysis) Online sensitivity analysis possible! Perhaps in the future: Revised data reduction scheme (ILDM rather than CR): Dauwe,Tytgadt, Reiter, JUEL 4229, Nov. 2006, Availabe on Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 21

22 HYDKIN.de: online sensitivity analysis Phys. Scr. T138 (2009) Breakup of 40 ev (143 parameters) Analytic solution for sensitivity, online Z(t)=d(ln[n Y ])/d(ln<rate>) Identify, print and plot the most sensitive parameters: If <rate> changes by x % Then n Y changes by x * Z % At 40 ev (TEXTOR) Only DE, I, DI processes are relevant, (nearly) no dependence on transport at all Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 22

23 HYDKIN.de: online sensitivity analysis Phys. Scr. T138 (2009) Breakup of 2 ev (143 parameters) Analytic solution for sensitivity, online Z(t)=d(ln[n Y ])/d(ln<rate>) Identify, print and plot the most sensitive parameters: If <rate> changes by x % Then n Y changes by x * Z % At 2 ev (detached divertor, PSI-2) Only CX, DR processes are relevant, strong dependence on transport details Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 23

24 TRIM-codes family, online database for fully kinetic reflection velocity space PDFs Particle reflection coefficient, D --> FE, 30 degree Eckstein 1983 TRIM-1985 TRIM-2002 SDTrimSP ev Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 24

25 TRIM database ( Storing full 3D pdf of reflected particles, for given incident energy (12) and angle (7) i.e. 84 tables for each target-projectile combination Next: similar database for sputtering. Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 25

26 Goal: replace various scalings (e.g. Yamamura for incident angle dependence) by full database, same format as for EIRENE-reflection database 0 degree Still not decided: how to parameterize a) Surface roughness, b) Material mixing 80 degree Universal sputtering law: Janev,Ralchenko, et al. for normal incidence yield. Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 26

27 Backup slides Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 27

28 eneric kinetic (transport) equation (L. Boltzmann, ~1870),,,, E f E v E S Forces E f v t E f a 4 0,,,, E f E E v E f E E v d E d s s for particles travelling in a background (plasma) between collisions with (ions) or without (neutrals, photons) forces (Lorentz, or guiding center) acting on them between collisions ),, ( t v r f Basic dependent quantity: distribution function Free flight External source Absorption Collisions, boundary conditions Altogether, just a balance in phase space The kinetic equation solved by EIRENE:

29 CR Models in Transport Codes 1) System of N kinetic (or fluid) equations (PDE, IDE), one for each species: H, H*, Ly α 2) select M species, remove transport term and explicit time derivative (Interpretation: their lifetime is short compared to transport time) 3) System reduced to N M transport equations plus one linear algebraic system (CR Model), of order M The M states are in quasi steady state with the N M transported species. CR models are QSS models

30 Kinetic (transport) equation IDE, one for each species f E, f E, v f EIRENE: E, f Forces 0 t de 4 d v t s NFOL i =-1 option 0 Transport for user selected states/species (problem specific) S E, v Ef E, External source Absorption E E, f E, v E E, f E, Collisions, Boundary Conditions System of reduced eqs. then becomes analogous to ODE: Provides fully user controlled f condensation of plasma chemistry into CR model, 0 = Mf S retaining all parametric dependencies t in multidimensional reduced rates but, for of those course f i, for is also which a patently the transport foolisch has way been to build CR models removed from (by kinetic Monte equation Carlo matrix inversion ). s a

31 N species: Result: coupled system: N-M coupled Boltzmann eqs. for: f i, i=1, N-M + M algebraic eqs. f t Mf S for: f i, i=n-m+1, M No general rules for condensation of chemistry matrix M exist. Optimal condensation is highly cases dependent. Transport codes do not need CR-Model data (eff. rate coeffs.), but the Master Matrix M and a solver on the fly embedded as sub-module into them. No a-priory bundling of states.

32 NEW Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 32

33 Revisions 04-09: APID Vol. 16 (2011) Issue: backward compatibility Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 33

34 NEW: added after Juel-Reports and PoP papers NEW: surface reflection database Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 34

35 Choose plasma background Integration time Graphical presentation Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 35

36 Printout: Reflect input as selected (composition, initial condition, Influx, transport losses, per species) Printout: All individual rates used Output for interface to EIRENE Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 36

37 Solution, vs. time (distance) Here: 0 1e-4 s Species selected for printout and plotting Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 37

38 Same, integration time 0 1e-3 Runtime of online code is independent of chosen time interval for integration (same for 1e-6 or 1e+6 s) Online solution of time-dep. (1D) Hydrocarbon breakup, for any prescribed divertor plasma conditions, up to C 3 H 8 Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 38

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40 Spectral analysis: Identification of reduced models: ILDM Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 40

41 Very complex reaction chains (approx. 500 individual processes) in fusion plasmas: catabolic sequence dominant, little: anabolism Eigenmode analysis of reaction rate equations very simple: Define Stiffness parameter : λ max / λ min,, ratio of max. to min. eigenvalues fast slow Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 41

42 Combustion and flame modelling is mathematically analog to diffusion-reaction modelling of ITER divertor detachment. Species to be retained Unfortunately: reduced models ( intrinsic low dimensional manifolds, ILDM ) only applicable at very low plasma temperatures ILDM Full reaction kinetics required Detlev Reiter Institute of Energy Research Plasma Physics Association EURATOM FZJ No 42

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