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HYDKIN: towards online hydrogen and hydride kinetics to publicly

HYDKIN: towards online hydrogen and hydride kinetics to publicly expose A+M data in particular edge modelling applications. Integrated edge plasma simulation: “From the barrier to the target”. EMC3 (& B2) CFD, 2D & 3D Charged fluid parcels m – 100 m scale EIRENE 3D kinetic

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HYDKIN: towards online hydrogen and hydride kinetics to publicly

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  1. HYDKIN: towards online hydrogen and hydride kinetics to publicly expose A+M data in particular edge modelling applications

  2. Integrated edge plasma simulation: “From the barrier to the target” EMC3 (& B2) CFD, 2D & 3D Charged fluid parcels m – 100 m scale EIRENE 3D kinetic Gyro centers, Entire SOL and Core mm - m scale ERO, PEPC “Real” ions (and electrons) PSI in plasma, near solid (sub-) cm scale Drift-Fluid turbulence: Attempt MACRO ITER Input: Transp. Coeff. Mostly ITER contractual work MICRO PMI inside solid: TRIM.xxx, Material science etc…, nm-scale Input: Kinetic boundary conditions

  3. 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 see DPC talk) (FV, 2D) OSM – EIRENE (D-IIID, ITER,….) see talk by David Elder 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

  4. 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 www.eirene.de Plasma flow Parameters B2: a 2D multi species (D+, He+,++, C4+..6+,…) plasma fluid code CR codes: HYDKIN Source terms (Particle, Momentum, Energy) EIRENE: aMonte-Carlo neutral particle, trace ion (He+, C+, C++) and radiation transport code. Computational Grid

  5. The geneology of ITER divertors2007-2009: 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) 2004 reference 2009 reference 0.8 0.7 0.7 li=0.8 0.8 0.63 F57 F46 • Calculations slow  so use the previously studied variants to see the progression • Extend parallelization of EIRENE to B2-EIRENE (2008), + HPC-FF, ….

  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 see DPC talk) (FV, 2D) OSM – EIRENE (D-IIID, ITER,….) see talk by David Elder 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

  7. EMC3-EIRENE:FZJ: mainly tokamak applications (RMPs)Example: DIII-D ELM mitigation scenarios Goal: quantify PSI, when RMPs are applied in ITER (since July 2010: FZJ-IPP-CEA)

  8. Hydride Collision Databases for Technical Plasmas and Fusion Plasmas Reviewed EIRENE database Series 2002-…., (several IAEA CRP’s) FZ-Jülich (R. Janev, D. Reiter et al.) www.eirene.dewww.hydkin.de p,H,H-,H2,H2+,H3+ Methane (CHy) C2Hy C3Hy Silane (SiHy) JUEL 3966, Feb 2002 Phys. Plasmas, Vol 9, 9, (2002) 4071 JUEL 4005, Oct. 2002 Phys. Plasmas, Vol 11,2, (2004) 780 JUEL 4038, Mar. 2003 Contr. Plas.Phys, 47, 7, (2003) 401-417 JUEL 4105, Dec. 2003 Encycl. Low. Temp. Pl. 2007 (in russian)

  9. Basic input for EIRENE: A&M data, ( & surface data) Goal: publicly expose raw data used in any modelling • www.hydkin.de • Online data base • and data analysis tool-box: • CR model condensation • Sensitivity analysis • Fragmentation pathway analysis • Reduced models • Hydrocarbons • Silanes • H, H2, H3+,…. • W, W+, ….W 74+ • N, N2 Next GOAL: BeH, BH, ……

  10. raw data 2004 -- ……(ongoing) Spectral (time scale) analysis HYDKIN database toolbox fragmentation pathways Sensitivity analysis Interface EIRENE 3D Monte Carlo kinetic transport TEXTOR, JET, ASDEX, DIII-D, JT-60, LHD, ….. ITER

  11. Molecular Data analysis (www.HYDKIN.de): IAEA, Data centers (ORNL, NIFS, …) 2010 Upgrade disabled: published exp. Data inconsistent 2010 Upgrade ongoing: more low T reactions: Particle exchange DE: Dissociative excitation of neutral molecules DE+: Dissociative excitation of molecular ions I-DI: Ionisation and Dissociative Ionisation of neutral molecules DI+: Dissociative Ionisation of molecular ions CX-PR: Charge exchange and particle re-arrangement R-DR: Recombination, Dissociative Recombination # new experiments planned in 2010, Univ. Louvian la Neuve, P. Defrance  et al. # # Revision planned in 2010, Univ. Innsbruck, T. Märk et al

  12. Major difference to other online A@M toolboxes: Not COLL. RAD., but SPECTRAL A@M modelling (needed in codes for time-scale analysis)  Online sensitivity analysis possible ! www.hydkin.de Perhaps in the future: Revised data reduction scheme (ILDM rather than CR): Dauwe,Tytgadt, Reiter, JUEL 4229, Nov. 2006, Availabe on www.eirene.de/html/relevant_reports

  13. Phys. Scr. T138 (2009) 014014 HYDKIN.de: online sensitivity analysis Breakup of CH4 @ 40 eV (143 parameters) Analytic solution for sensitivity, online Z(t)=d(ln[nY])/d(ln<rate>) Identify, print and plot the most sensitive parameters: If <rate> changes by x % Then nY changes by x * Z % At 40 eV (TEXTOR) Only DE, I, DI processes are relevant, (nearly) no dependence on transport at all

  14. Phys. Scr. T138 (2009) 014014 HYDKIN.de: online sensitivity analysis Breakup of CH4 @ 2 eV (143 parameters) Analytic solution for sensitivity, online Z(t)=d(ln[nY])/d(ln<rate>) Identify, print and plot the most sensitive parameters: If <rate> changes by x % Then nY changes by x * Z % At 2 eV (detached divertor, PSI-2) Only CX, DR processes are relevant, strong dependence on transport details

  15. TRIM-codes family, online database for fully kinetic reflection velocity space PDFs

  16. TRIM database (www.eirene.de) 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.

  17. Goal: replace various scalings (e.g. Yamamurafor incident angle dependence) by full database,same format as for EIRENE-reflection database Still not decided: how to parameterize a) Surface roughness, b) Material mixing Universal sputtering law: Janev,Ralchenko, et al. for normal incidence yield.

  18. Backup slides

  19. NEW

  20. Revisions 04-09: APID Vol. 16 (2009) Issue: backward compatibility

  21. NEW: added after Juel-Reports and PoP papers NEW: surface reflection database

  22. Choose plasma background Integration time Graphical presentation

  23. Printout: Reflect input as selected (composition, initial condition, Influx, transport losses, per species) Printout: All individual rates used Output for interface to EIRENE

  24. Solution, vs. time (distance) Here: 0  1e-4 s Species selected for printout and plotting

  25. 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 C3H8

  26. Spectral analysis: Identification of reduced models: ILDM

  27. 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”: λmax/ λmin,, ratio of max. to min. eigenvalues fast slow

  28. Combustion and flame modelling is mathematically analog to diffusion-reaction modelling of ITER divertor detachment. Unfortunately: reduced models („intrinsic low dimensional manifolds, ILDM“) only applicable at very low plasma temperatures Full reaction kinetics required ILDM Species to be retained

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