O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 1 The ORNL Controlled Fusion Atomic...

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OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY

The ORNL Controlled Fusion Atomic Data Center

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Outline Overview, Staff

Ongoing activities Data requests Bibliography ADAS, data

Data production examples Elastic scattering for transport modeling and diagnostics Collisional database for molecular hydrogen New work: chemical sputtering

Recent Workshop Particle surface interactions

Broader projects US DOE Edge Coordinating Committee US DOE Fusion Simulation Project Atomic Physics Facility Upgrade

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CFADC overview Established in 1958 by Clarence Barnett, early partnership with

NBS, division of responsibility – CFADC collision and PSI data, NIST spectroscopic data

Bibliography of atomic collision data references

Use of the www since 1995 for data dissemination – leverage available human resources, widens reach

Makes available a range of collected & evaluated data and collisional-radiative model software – e.g. ADAS, MIRF data, Redbooks

Answers direct requests from the fusion and plasma communities Answers direct requests from the fusion and plasma communities for data collection, productionfor data collection, production

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ORNL Atomic Physics GroupPermanent Staff Postdoctoral Fellows Consultants Mark Bannister* Riad Rejoub Brian Gilbody*Charlie Havener* Tatsuya Minami Thomas Morgan*Herb Krause Luciana Vergara Ed Thomas*Predrag Krstic* Eric Bahati Phillip Stancil*Joe Macek Teck-Ghee Lee Mitch Pindzola*Fred Meyer* Radomir Zikic (Ron Phaneuf*)Carlos Reinhold Hyun Jong You (Ratko Janev*)David Schultz*Randy VaneJerry Hale Lynda SaddiqFay Ownby*

* Direct Data Center Role

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CFADC bibliography

Approximately 1000 new literature references added each year

CFADC on-line bibliography updated typically twice a year

New bibliographic entries transmitted to IAEA either once or twice a year to form the majority of the atomic collision references in the International Bulletin on Atomic and Molecular Data for Fusion

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Access to ADAS through the CFADC, data

The CFADC was the first US member of the JET/Strathcylde Atomic Data and Analysis Structure (ADAS) consortium – with the mission of providing access to ADAS to the US fusion community

After a two year hiatus of availability owing to computer security restrictions, we are once again serving a number of US plasma scientists through the ORNL “Fundamental Research Enclave”

Another important mission related to ADAS is for the CFADC to make available data in ADAS created by US DOE funded research (principally the Auburn University, Rollins College, Strathclyde collaboration of Pindzola, Griffin, and Badnell)

A large number of electron-impact collisional data files have been posted and updated for several years with a major expansion and re-organization coming soon

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Elastic scattering and transport cross sections

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PRL 93, 183203 (2004)PRA 70, 042711 (2004)

Regge

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ECM (eV)

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•Elastic, momentum transfer, viscosity cross-sectionsfor protons on inert gases(He, Ne, Ar, Kr, Xe) needed for noble gas tracers, coolants

•Potential curves generated by accurate computational chemistry Coupled Cluster calculations (NWChem)

•Fully quantal calculationsand CTMC show reasonable agreement.

•Total and differential cross-sections available from 0.1-104 eV

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Inelastic and elastic processes from vibrationally excited states of H2 (H2

+) in slow collisions with H+(H)

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SClass (Krstic 04)•About 1500 new cross sections for ion-molecule vibrationally excited processes in the range of 20-100 eV

•Complete elastic and vibrationally excited database (0.1 to 100 eV) available through CFADC website and to be mirrored at IAEA A+M data center

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Bombardment by ions, atoms, molecules

Chemical reactions inside the surface(Breaking C-C bond, H passivation)

Produced volatile particles diffuse

Desorbed into the gas phase

Erosion of PFC, plasma contamination

Some promptly re-deposited, Most released into the plasma

Released particles transported with plasma, changed, deposited to some other PFC

Chemical sputtering for H, H2 on amorphous, hydrogenated C

Ar ion on supersaturated a:C (100 eV)Classical simulation, collaboration with S. Stuart from Clemson U.

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[Home][Participants][Agenda][Speakers Info][Presentations]

New Directions for Advanced Computer Simulations and Experiments in

Fusion-Related Plasma-Surface Interactions (PSIF)

ORNL, Oak Ridge, Tennessee

March 21-23, 2005Because plasma-boundary physics encompasses some of the most important unresolved issues for both the

International Thermonuclear Experimental Reactor (ITER) project and the Fusion Simulation Project (FSP), there is a strong interest in the fusion community for better understanding and characterization of plasma-wall interactions. Leadership-scale computational power will soon reach hundreds of teraflops, so that theoretical and plasma science expertise can be matched with new experimental capabilities in order to mount a strong

response to this challenge. Chemical and physical sputtering cause the erosion of the limiters/divertor plates and vacuum vessel walls (made of C, Be, W, for example), degrade fusion performance by diluting the fusion fuel

and excessively cooling the core, while carbon re-deposition could produce long-term in-vessel tritium retention. The purpose of the Workshop is to bring together researchers in the fusion related plasma-wall

interactions in order to address these topics and to identify the most needed and promising directions for study.Organizers:P.S. Krstic, J.T. Hogan, F.W. Meyer

Conference Secretary: Lynda Saddiq [Home][Participants][Agenda][Speakers Info][Presentations]

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Gianfranco Federici, Plasma-Wall Interactions in ITERMichael Ulrickson, Plasma Surface Interaction Needs From a Technology PerspectivePietro Barabaschi, Status of ITER Joachim Roth, Status of Knowledge of Chemical Erosion of Carbon and Critical Issues for Extrapolation to ITERAnthony Haasz, Pressure Dependence of Oxidative Removal of Tokamak CodepositsFred Meyer, Recent ORNL measurements of chemical erosion of ATJ graphite by slow D+ and D2+Kai Nordlund, Atomistic Simulations of the Deposition, Chemical Sputtering and Blistering of C, W and CW-Based Divertor MaterialsKaoru Ohya, Dynamic Simulation of Erosion and Redeposition on Plasma Facing Materials David Ruzic, MD and Hybrid-MD Simulations of Plasma-Surface InteractionsDennis Whyte, Outstanding Questions From Experimental Observations of ErosionRuss Doerner, Erosion Behavior of Carbon and Tungsten Surfaces Exposed to Deuterium Plasma Containing a Controlled

Amount of Beryllium ImpuritiesDon Batchelor, Goals, present status and future prospects for the Fusion Simulation Project (FSP)David Coster, Extensions to the SOLPS edge plasma simulation code to include additional surface interaction possibilities Daren Stotler, Plasma-Surface Interaction Processes in a Neutral Transport Code – What’s Not in the ModelSergei Krasheninnikov, Meso-Scale Structures and Anomalous Convective Transport at the Edge of Magnetic Confinement

Devices Ralf Schneider, Plasma-Wall Interaction: A Multi-Scale Problem Eduardo Bringa, Atomistic Simulations for Plasma-Surface InteractionsEric Bylaska, New Developments in NWChem Applied to the Calculation of Defects in Fusion MaterialsAlain Allouche, Chemical Reactions on Graphitic Surfaces: Combined Stationary States - Molecular Dynamics ApproachesGeorge Fann, Multiresolution Approach in Computational ChemistryPredrag Krstic, Excited state molecular dynamics for PSIFWolfgang Jacob, Chemical Sputtering of Carbon Materials due to Combined Bombardment by Ions and Atomic HydrogenCharles Skinner, Is Carbon a Realistic Choice for ITER’s Divertor?Steve Stuart, Modeling the Sputtering of Amorphous Carbon with Bond-Order Potentials Robert Clark, Recent IAEA Plasma-Surface Interaction Activities

Proceeding to appear in Physica Scripta special issue, Workshop conclusions published in Nuclear Fusion

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Edge Coordinating Committee

Mission Advance US fusion science through technical assessment, prioritization, and coordination of edge plasma theory and modeling in close partnership with national experimental groups and international fusion programs.

•Scope and Objectives •5 year roadmap •Future Meetings •Past Meetings •Working group topics, chairs, and members

www.mfescience.org/ecc/index.html

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US DOE Fusion Simulation Project

The future of computational plasma science is largely motivated by ITER and by providing an “end to end” simulation of fusion experiments spanning all time and lengths scales

The ORNL CFADC has been chosen to be part of one of just two large projects selected by the US DOE for the first stage of the Fusion Simulation Project

Focus on comprehensive edge plasma simulation ranging from the AM&PSI processes, to particle transport, to edge plasma phenomena simulation, including code integration and performance and validation and verification

Implications for at least a significant part of the future in the US and potentially internationally for the relation between AM&PSI data production, collection, and evaluation and simulation and experiments

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Fusion Simulation Project – Edge simulation center

•The edge plasma is dynamically affected by a wide range of AM&PSI, e.g. influx The edge plasma is dynamically affected by a wide range of AM&PSI, e.g. influx of particles from wall erosion, plasma energy and momentum balance, charge of particles from wall erosion, plasma energy and momentum balance, charge state population, light emission, etc.state population, light emission, etc.

•They are also important to a wide range of diagnostics (e.g. PES, CHERS) and They are also important to a wide range of diagnostics (e.g. PES, CHERS) and edge control techniques (e.g. gas puff, boronization)edge control techniques (e.g. gas puff, boronization)

•Thus reliable and complete AM&PSI is needed as input “boundary conditions” Thus reliable and complete AM&PSI is needed as input “boundary conditions” and dynamic influences to reach predictive simulation of edge physicsand dynamic influences to reach predictive simulation of edge physics

•Three principal objectives (1) improved PSI data, (2) improved and complete Three principal objectives (1) improved PSI data, (2) improved and complete impurity collisional/radiative data, (3) new neutrals data – supercomputing off-line impurity collisional/radiative data, (3) new neutrals data – supercomputing off-line to edge codes, evaluated, interfaced to new DEGAS2 moduleto edge codes, evaluated, interfaced to new DEGAS2 module

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1.1. Evaluation and improvement of the reflection, absorption, and emission rates Evaluation and improvement of the reflection, absorption, and emission rates for wall processes – large scale parallel molecular dynamics simulations of for wall processes – large scale parallel molecular dynamics simulations of particle (e.g. H, Hparticle (e.g. H, H++, H, H22

++) collisions with surfaces (e.g. C, Be, W, Mo, B, Li, ) collisions with surfaces (e.g. C, Be, W, Mo, B, Li,

mixtures, alloys) combined with existing reliable experimental data treating mixtures, alloys) combined with existing reliable experimental data treating real rather than idealized surfaces – evaluated and provided as tables for MC real rather than idealized surfaces – evaluated and provided as tables for MC neutral transportneutral transport

2.2. Production and evaluation of radiative (e.g. photon emission, Auger cascade) Production and evaluation of radiative (e.g. photon emission, Auger cascade) rates and collisional cross sections (e.g. dielectronic and radiative rates and collisional cross sections (e.g. dielectronic and radiative recombination, excitation, ionization) for principal edge impurities (e.g. C, B, recombination, excitation, ionization) for principal edge impurities (e.g. C, B, Li, Be, and diagnostic species) using extensions of codes developed in Li, Be, and diagnostic species) using extensions of codes developed in previous SciDAC edge project, C/R modeling of plasma device derived previous SciDAC edge project, C/R modeling of plasma device derived measurements for validation – tables provided to MC neutral transportmeasurements for validation – tables provided to MC neutral transport

3.3. Large scale calculations for important but not understood neutral collisions Large scale calculations for important but not understood neutral collisions (e.g. dissociative collisions with H(e.g. dissociative collisions with H22))

Fusion Simulation Project – Edge simulation center

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PSIF-MD ADAS

DEGAS2

XGCAtomic, Molecular, and Particle-Surface Interaction (AM&PSI) Terascale Codes – femtosecond microphysics

Reflection/Absorption, Transport, Impurity, Collisional/Radiative

Data Files

+ Data directly to the community

Controlled Fusion Atomic Data Center

Electron-ion/atom excitation and radiative data

RMPS Electron-ion/atom ionization data

TDCC DW suite

Particle-surface data

Neutral (H2) data

LTDSE

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Upgrade of the ORNL Multicharged Ion Research Facility (MIRF)

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Upgrade of the ORNL Multicharged Ion Research Facility (MIRF)

Particle-surface experiments in both grazing incidence and normal incidence will be possible with availability of high energy beam and decelerated beam providing better understanding fusion related PSI processes

High voltage platform will allow both higher and lower collision energies for merged beam experiments (ion-atom and electron-ion), previously inaccessible regimes, crucial tests of theories and new discoveries

Improved fragment detection to study electron-molecular ion collisions due to higher lab frame energy not possible before with only low energy beams

Greater availability of beams (two ECR sources) will allow increased productivity from the upgraded experiments and new experiments

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 1 The ORNL Controlled Fusion Atomic...

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