1. Member of the Helmholtz Association Detlev Reiter | Institute of Energy Research – Plasma Physics | HYDKIN: towards online hydrogen and hydride kinetics to publicly expose A+M data in particular edge modelling applications

2. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 2 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 ITER Integrated edge plasma simulation: “From the barrier to the target” Drift-Fluid turbulence: Attempt PMI inside solid: TRIM.xxx, Material science etc…, nm-scale MICRO MACRO Input: Transp. Coeff. Input: Kinetic boundary conditions Mostly ITER contractual work

3. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 3 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 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), …

4. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 4 Numerical tool for the edge plasma transport: B2-EIRENE code package B2: a 2D multi species (D +, He +,++, C 4 +..6+,…) plasma fluid code EIRENE: a Monte-Carlo neutral particle, trace ion (He +, C +, C ++ ) and radiation transport code. Plasma flow Parameters Source terms (Particle, Momentum, Energy) Computational Grid Self-consistent description of the magnetized plasma, and neutral particles produced due to surface and volume recombination and sputtering see www.eirene.de CR codes: HYDKIN SOLPS4.3: ITER.org (Cadarache) – FZ Juelich jointly developed and applied: since about 15 years

5. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 5 2004 reference 2009 reference F46 F57 Calculations slow  so use the previously studied variants to see the progression Extend parallelization of EIRENE to B2-EIRENE (2008), + HPC-FF, …. l i =0.8 0.8 0.63 0.7 The geneology of ITER divertors 2007-2009: 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)

6. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 6 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 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), …

7. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 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. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 8 Hydride Collision Databases for Technical Plasmas and Fusion Plasmas Methane (CH y )C2HyC2Hy C3HyC3Hy Silane (SiH y ) Reviewed EIRENE database Series 2002-…., (several IAEA CRP’s) FZ-Jülich (R. Janev, D. Reiter et al.) www.eirene.de www.hydkin.dewww.eirene.de p,H,H -,H 2,H 2 +,H 3 + JUEL 4005, Oct. 2002 Phys. Plasmas, Vol 11,2, (2004) 780 JUEL 3966, Feb 2002 Phys. Plasmas, Vol 9, 9, (2002) 4071 JUEL 4038, Mar. 2003 Contr. Plas.Phys, 47, 7, (2003) 401-417 JUEL 4105, Dec. 2003 Encycl. Low. Temp. Pl. 2007 (in russian)

9. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 9 www.hydkin.de 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 Basic input for EIRENE: A&M data, ( & surface data) Goal: publicly expose raw data used in any modelling Next GOAL: BeH, BH, ……

10. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 10 raw data HYDKIN database toolbox EIRENE 3D Monte Carlo kinetic transport Interface 2004 -- ……(ongoing) TEXTOR, JET, ASDEX, DIII-D, JT-60, LHD, ….. ITER Spectral (time scale) analysis fragmentation pathways Sensitivity analysis

11. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 11 Molecular Data analysis (www.HYDKIN.de): IAEA, Data centers (ORNL, NIFS, …) CH 4 C2H6C2H6 C3H8C3H8 DE RKJ 2009JR 2004 DE + RKJ 2009JR 2004 I-DI RKJ 2009 RKJ 2009 ## JR 2004 ## DI + RKJ 2009JR 2004 # CX-PR JR 2002JR 2004 R-DR JR 2002RKJ 2009 JR 2002 R. K. Janev and D. Reiter, Phys. Plasmas 9, 4071 (2002); JR 2004 R. K. Janev and D. Reiter, Phys. Plasmas 11, 780 (2004) RKJ 2009 D. Reiter, R. K. Janev, Hydrocarbon collision database: revisions, upgrades and extensions, Atomic and Plasma-Material Interaction Data for Fusion, Vol 16, IAEA, Vienna, (2010), and: Contr. Plasma Phys. (2010) #new experiments planned in 2010, Univ. Louvian la Neuve, P. Defrance et al. # #Revision planned in 2010, Univ. Innsbruck, T. Märk et al 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 2010 Upgrade disabled: published exp. Data inconsistent 2010 Upgrade ongoing: more low T reactions: Particle exchange

12. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 12 www.hydkin.de 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 ! 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_reportswww.eirene.de/html/relevan

13. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 13 HYDKIN.de: online sensitivity analysis Analytic solution for sensitivity, online Z(t)=d(ln[n Y ])/d(ln ) Identify, print and plot the most sensitive parameters: If changes by x % Then n Y changes by x * Z % Breakup of CH4 @ 40 eV (143 parameters) At 40 eV (TEXTOR) Only DE, I, DI processes are relevant, (nearly) no dependence on transport at all Phys. Scr. T138 (2009) 014014

14. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 14 HYDKIN.de: online sensitivity analysis Phys. Scr. T138 (2009) 014014 Analytic solution for sensitivity, online Z(t)=d(ln[n Y ])/d(ln ) Identify, print and plot the most sensitive parameters: If changes by x % Then n Y changes by x * Z % Breakup of CH4 @ 2 eV (143 parameters) At 2 eV (detached divertor, PSI-2) Only CX, DR processes are relevant, strong dependence on transport details

15. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 15 TRIM-codes family, online database for fully kinetic reflection velocity space PDFs

16. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 16 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. TRIM database (www.eirene.de)

17. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 17 Goal: replace various scalings (e.g. Yamamura for 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. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 18 Backup slides

19. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 19 NEW

20. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 20 Revisions 04-09: APID Vol. 16 (2009) Issue: backward compatibility

21. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 21 NEW: surface reflection database NEW: added after Juel-Reports and PoP papers

22. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 22 Choose plasma background Integration time Graphical presentation

23. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 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. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 24 Solution, vs. time (distance) Here: 0  1e-4 s Species selected for printout and plotting

25. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 25 Online solution of time-dep. (1D) Hydrocarbon breakup, for any prescribed divertor plasma conditions, up to C 3 H 8 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)

26. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 26

27. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 27 Spectral analysis: Identification of reduced models: ILDM

28. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 28 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 fastslow

29. Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJNo 29 ILDM 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 Species to be retained