HYDKIN: towards online hydrogen and hydride kinetics to publicly

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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

Detlev Reiter | Institute of Energy Research – Plasma Physics | Association EURATOM – FZJ No 2

EMC3 (& B2)CFD, 2D & 3D

Charged fluid parcelsm – 100 m scale

EIRENE3D 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 boundaryconditions

Mostly ITERcontractual work


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) , …


Numerical tool for the edge plasma transport:B2-EIRENE code package

B2: a 2D multi species (D+, He+,++, C4+..6+,…) plasma fluid code

EIRENE: a Monte-Carlo neutral particle, trace ion (He+, C+, C++) and radiation transport code.

Plasma flowParameters

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


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, ….

li=0.8

0.8

0.8 0.63

0.7

0.7

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)


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) , …


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)


Hydride Collision Databases for Technical Plasmas and Fusion Plasmas

Methane (CHy) C2Hy C3Hy Silane (SiHy)

Reviewed EIRENE database Series 2002-…., (several IAEA CRP’s)FZ-Jülich (R. Janev, D. Reiter et al.) www.eirene.de www.hydkin.de

p,H,H-,H2,H2+,H3

+

JUEL 4005, Oct. 2002Phys. Plasmas, Vol 11,2, (2004) 780

JUEL 3966, Feb 2002Phys. Plasmas, Vol 9, 9, (2002) 4071

JUEL 4038, Mar. 2003Contr. Plas.Phys, 47, 7, (2003) 401-417

JUEL 4105, Dec. 2003Encycl. Low. Temp. Pl. 2007 (in russian)


www.hydkin.de

Online data baseand 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

Basic input for EIRENE: A&M data, ( & surface data)Goal: publicly expose raw data used in any modelling

Next GOAL: BeH, BH, ……


raw data

HYDKINdatabasetoolbox

EIRENE3D Monte Carlokinetic transport

Interface

2004 -- ……(ongoing)

TEXTOR, JET,ASDEX, DIII-D,

JT-60, LHD, …..ITER

Spectral (time scale) analysis

fragmentation pathways

Sensitivity analysis


Molecular Data analysis (www.HYDKIN.de): IAEA, Data centers (ORNL, NIFS, …)

CH4 C2H6 C3H8

DE RKJ 2009 JR 2004 JR 2004

DE+ RKJ 2009 JR 2004 JR 2004

I-DI RKJ 2009RKJ 2009

##JR 2004 ##

DI+ RKJ 2009 JR 2004 # JR 2004 #

CX-PR JR 2002 JR 2004 JR 2004

R-DR JR 2002 RKJ 2009 RKJ 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 moleculesDE+: Dissociative excitation of molecular ionsI-DI: Ionisation and Dissociative Ionisation of neutral moleculesDI+: Dissociative Ionisation of molecular ionsCX-PR: Charge exchange and particle re-arrangementR-DR: Recombination, Dissociative Recombination

2010Upgrade disabled:

published exp. Datainconsistent

2010Upgrade ongoing:

more low T reactions:Particle exchange


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_reports


HYDKIN.de: online sensitivity analysis

Analytic solution for sensitivity,online

Z(t)=d(ln[nY])/d(ln<rate>)

Identify, print and plot the mostsensitive parameters:

If <rate> changes by x %Then nY 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


HYDKIN.de: online sensitivity analysis Phys. Scr. T138 (2009) 014014

Analytic solution for sensitivity,online

Z(t)=d(ln[nY])/d(ln<rate>)

Identify, print and plot the mostsensitive parameters:

If <rate> changes by x %Then nY 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


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

Particle reflection coefficient, D --> FE, 30 degree

0.0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1.0

1 10 100 1000 10000

eV

Eckstein 1983

TRIM-1985

TRIM-2002

SDTrimSP 2007


Storing full 3D pdf of reflectedparticles, for given incident energy (12) and angle (7)i.e. 84 tables for each target-projectile combination

Next: similar database forsputtering.

TRIM database (www.eirene.de)


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 parameterizea) Surface roughness,b) Material mixing

Universal sputtering law: Janev,Ralchenko, et al.for normal incidence yield.


Backup slides


NEW


Revisions 04-09:APID Vol. 16 (2009)

Issue: backward compatibility


NEW: surface reflection database

NEW: added after Juel-Reports and PoP papers


Choose plasma background

Integration time

Graphical presentation


Printout:

Reflect input as selected

(composition, initial condition,Influx, transport losses, per species)

Printout:

All individual rates used

Output for interface to EIRENE


Solution, vs. time (distance)

Here: 0 1e-4 s

Species selected for printout and plotting


Online solution of time-dep. (1D) Hydrocarbon breakup, for any prescribed divertor plasma conditions, up to C3H8

Same, integration time 0 1e-3

Runtime of online code is independentof chosen time interval for integration

(same for 1e-6 or 1e+6 s)



Spectral analysis:Identification of reduced models:ILDM


Very complex reaction chains (approx. 500 individual processes)in fusion plasmas: catabolic sequence dominant, little: anabolismEigenmode analysis of reaction rate equations very simple:Define “Stiffness parameter”: λmax/ λmin,, ratio of max. to min. eigenvalues

fast slow


ILDM

Combustion and flame modelling is mathematically analogto 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

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HYDKIN: towards online hydrogen and hydride kinetics to publicly