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IAEA Atomic and Molecular Data Unit

IAEA Atomic and Molecular Data Unit. D. Humbert, R.E.H. Clark, K. Sheikh 19 th Data Center Network Meeting Vienna, 3-5 October 2007. Outline. Coordinated Research Projects (CRP) Data Issues Xenon and Tungsten calculations Joint project IAEA-ADAS New developments GENIE

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IAEA Atomic and Molecular Data Unit

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  1. IAEA Atomic and Molecular Data Unit D. Humbert, R.E.H. Clark, K. Sheikh 19th Data Center Network Meeting Vienna, 3-5 October 2007

  2. Outline • Coordinated Research Projects (CRP) • Data Issues • Xenon and Tungsten calculations • Joint project IAEA-ADAS • New developments • GENIE • ALADDIN: collisions processes, surface interactions • AMBDAS • Web calculations • XML format for A+M data • Publications • Work Plan and Conclusions

  3. CRP: Co-ordinated Research Project Joint Project with research effort on topic of interest to fusion: • Representatives from 10 to 15 research institutions • Duration of 3-5 years • Research Coordination Meeting (RCM): periodic meeting at IAEA Headquarters Goals: • Data generation • Compilation and assessment of data • Data evaluation • Establishment of databases Data and results: • Final results published in “Atomic and Plasma-Material Interaction Data for Fusion” (APID) • Data included in ALADDIN: http://www-amdis.iaea.org/ALADDIN/

  4. Active and Planned CRPs

  5. CRP on A + M Data for Plasma Modelling2007 - 2012 • Overall objective • Gathering and generating new data relevant to modeling the edge region of plasmas relevant to nuclear fusion energy devices • Cross sections, rate coefficients, branching ratios, and kinetic energies from various sources for hydrides (with isotopes) and hydrocarbons. • Surface interactions, such as sticking and generation of hydride species • First outputs and outcomes • New generated data • Data used in the EIRENE code • Agenda • Second RCM, 18-20 June 2007 • Final RCM, November 2008

  6. CRP on A + M Data for Plasma ModellingParticipants Research Agreements Bastiaan J. Braams Emory University, Atlanta, USA Mario Capitelli Centro di Studio per la Chimica de Plasmi, Universita di Bari, ITALY Ursel Fantz Institut für Physik, Universität Augsburg, GERMANY Khaled Hassouni LIMHP, Université Paris XIII, Villetaneuse, FRANCE Mineo Kimura Department of Chemistry, Kyushu University, JAPAN Mats Larsson Department of Physics, Stockholm University, SWEDEN B. M. McLaughlin Queen's University of Belfast, Belfast, UK Detlev Reiter Institut für Plasmaphysik (IPP), Jülich, GERMANY David Schultz Oak Ridge National Laboratory, Oak Ridge, USA Hiroshi Tanaka Faculty of Sciences and Technology, Sophia University, JAPAN Jonathan Tennyson Dept. of Physics & Astronomy, University College London, UK Research Contracts Stefan Matejcik Dept. of Plasmaphysics, Comenius University, SLOVAK REPUBLIC Ratko Janev Macedonian Academy of Science and Art, Skopie, Macedonia Dzenek Hermann V. Cermak Laboratory, Prague, Czech Republic

  7. CRP on Atomic Data for High Z elements impurities in Fusion Reactors • Overall objective • Two main areas addressed: edge and core regions. • Relevant elementsheavier than Mg: noble gases (Ar, Kr and Xe), Si, Cl, Cr, • Fe, Ni, Cu, Mo and W, for nearly all stages of ionization. • Processes: • Electronic collision: excitation, ionisation, recombination including DR • Heavy particle collisions: charge exchange and excitation (thermal and beam) • Radiative data: transition probabilities, transition energies and energy levels, ranging from IR to X-rays • First outputs • Benchmark data for some important processes (transition probabilities, excitation • and ionization cross sections, charge transfer and recombination) • Agenda • Second RCM, 26-28 September 2007 • Final RCM, May 2009

  8. CRP on Atomic Data for High Z elements impurities in Fusion Reactors A. Den Hartog University of WisconsinUSA M. Cornille LUTH, Observatoire de Paris, Meudon,FRANCE D. Fursa Murdoch University, Perth, AUSTRALIA K. Katsonis LPGP, Universite de Paris XI, Orsay, FRANCE A. Müller Justus-Liebig-Universität, Giessen, GERMANY T. Kato NIFS, Toki, JAPAN Luo Zhengming Sichuan University, China V. Nikulin Ioffe Physical Tehcnical Institute, St. Petersburg, M. Trzhaskovskaya St. Petersburg Nuclear Physics Inst., St. Peterburg M. O’Mullane EFD/JET Facility, Abingdon, UNITED KINGDOM W. L. Wiese NIST, Gaithersburg, USA H. Zhang LANL, Los Alamos, USA

  9. CRP on Surface Composition Dynamics2005-2009 • Overall objective • To collect and generate new data relevant to erosion dynamics in fusion reactors • To better understand of the erosion processes and to find possible methods to control the erosion • Investigated materials will be the most common in fusion reactor machines and mainly the ones foreseen for ITER: C, W, Be • Outcomes • Experimental and theoretical Data on erosion process • Data on transport of atoms and molecules • Data to be included in the plasma modelling codes like EIRENE • First RCM 17-19 October 2007

  10. CRP on Surface ErosionParticipants Alain Allouche University of Provence, Marseille, France Daiji Kato NIFS, Toki, Japan Russel Doerner University of California, San Diego, USA James Davies University of Toronto, Toronto, Canada Jungling Chen Chinese Academy of Sciences, Heiji, China Kai Nordlund University of Helsinki, Helsinki, Finland Karl KriegerMax-Planck-Institut für Plasmaphysik, Garching, Germany Predrag Krstic LANL, Oak Ridge, USA Yuri Martynenko Kurchatov Institute, Moscow, Russia R. Zalavutdinov Russian Academy of Science, Moscow, Russia

  11. Size, composition and origin of dust in Tokomaks Objectives • To determine the size, composition and origin of dust in tokomaks Recommendation • Consider dust from a variety of elements such as C, W and Be • Evaluate the role of dust in the tritium inventory and in safety issues First RCM planned in 2008

  12. Ending CRPs

  13. CRP on Tritium Inventory in Fusion Reactors Overall Outputs:New data relevant to the overall inventory of tritium in fusion reactors, with special emphasis on the interactions of tritium with plasma facing components and methods for tritium removal • Removal of tritium is an important issue for ITER • Investigated materials include carbon, tungsten and beryllium • Effects of dopants, dependence on particle and heat load • Flux and fluence dependence of chemical erosion, main issue in plasma modelling • Still some questions on erosion sources • Electron-simulated desorption, glow discharge and laser heating are all being investigated for tritium removal • APID publication, volume 15 is in progress. Review paper to be published in Nuclear Fusion.

  14. CRP on Data for Molecular Processes in Edge Plasmas Overall Objective To identify the specific molecular processes that are important to the plasma physics in the edge regions and to provide data for some of these processes Outputs • Most important molecular species were: molecular hydrogen with all possible isotope distributions, CO, CO2, CH4, C2-C3 group hydrocarbons, silicates, nitrogen compounds and H2O • Numerous data were produced for the following processes: ionisation, recombination, attachment, detachment, excitation, de-excitation, dissociation, charge transfer, chemical reactions, energy transfer and plasma wall interactions • APID, volume 13 is in press. Available data are included into ALADDIN.

  15. Atomic and Molecular Data for Fusion Diagnostics Objective To identify the needs for A+M data for the diagnostics of core and edge plasmas and for the diagnostics of the velocity distribution of fusion alpha particles. Outputs • A variety of cross-sections, required for spectral observations near the strike zone and divertor region, have been measured and calculated • Cross-section data for both electron and proton impact, required for helium beam diagnostics, have been generated • Data have been produced for use in the determination of species from light elements such as helium, boron and hydrocarbons, as well as heavy elements such as tungsten • Data on spectral properties were generated to assist greatly in spectral analysis of plasma emissions • X-ray emissions from impact on surfaces have been addressed • Data have been generated for use in hydrogen charge exchange spectroscopy for determination of the flow and temperature of impurities in the divertor region • APID, volume 14 is in press. Available data are included into ALADDIN.

  16. Workshop on A+M Data for fusion Energy ResearchTrieste, 28 Aug.-8 Sept. 2006 • 14 participants (+ 3 ICTP associates) from 11 members states • 8 lectures: • Electron impact processes in atomic ions • Plasma wall interactions in magnetic fusion • Atomic and Molecular data on the web • Codeposition and Plasma Interaction with Codeposited/Mixed Materials • Photo-fragmentation of Atoms and Molecules • Use of Atomic Data in Plasma Modeling • Charge Exchange in Collisions of Ions with Atoms and Molecules • Fundamental Elementary Process in Plasmas • Atomic and Molecular Data in Fusion Edge Plasmas • Next workshop planned for 2009

  17. IAEA International Workshop onChallenges in Plasma Spectroscopy for Future Fusion Research Machines 20-22 February 2008, Jaipur, India http://bitmesra.ac.in/iaea_cps08/index.htm Joint International workshop • Birla Institute of Technology (BIT) • Plasma Science Society of India (PSSI) • International Atomic Energy Agency (IAEA) Topics • Fusion plasma diagnostics using radiations covering infrared to X-ray region • Development of high performance instrumentation for spectroscopy and detection • Active diagnostics using atomic beams and lasers • Imaging techniques • Simulation and modelling for interpretation of spectra • Collisional-radiative and impurity transport modeling • Generation of new Atomic and Molecular data relevant to fusion research Registration and abstract deadline: 15 October 2007

  18. OPEN-ADAS ADAS is an interconnected set of computer codes and data collections for modelling: • Radiating properties of ions and atoms in plasmas • Analysis and interpretation of spectral measurements Database scope: data for fusion and astrophysical application Project • Make the data in ADAS searchable, provide free web access to the data • Presence of Alan Whiteford to this meeting

  19. Calculations Xenon • Data required for a CR model, K. Katsonis, LPGP • Cross sections for Xe I to VII, using the LANL codes • Excitation cross sections by electron impact • Ionization cross section by electron impact • Photoionization cross sections • Autoionization cross section • Data will be available on the IAEA A+M Data Unit web site Tungsten • Los Alamos, Joe Abdallah et al. • Massive calculations for CR Model on Tungsten • Data available for highly ionized tungsten (W 54 to 74) • The calculations will be extended to lower ionization states • All data will be available from the IAEA A+M Data Unit web site

  20. New computing Developments Web • Numerical database Aladdin • Bibliographic database AMBDAS • Web search engine GENIE • Tools for cross section calculations XML • XML format for A+M/PSI Data • Presentation of Yuri

  21. XML format for A+M/PSI Data • Initiated in 2003 during the DCN meeting • Working group Dave, Yuri, Bob, Denis (DCN) M.-L. Dubernay, E. Roueff (Obs. Paris-Meudon) • Meetings twice a year • Workshops • NIST, 1-2 May 2007 • Spring 2008, Observatoire Paris-Meudon, France • Presentation of Yuri • First version of A+M/PSI XML, in 2008

  22. GENIEhttp://www-amdis.iaea.org/GENIE Web search engine for atomic data, available on the IAEA and the LPGP (GAPHYOR) web sites • Radiative properties – search on 8 databases • Link to OPEN-ADAS? • Collisional databases – search on 4 databases including a new one: • NIST Atomic Cross Sections (March 2007) • Upgrades, version of September 2007 • New criteria: rate coefficients and/or cross sections • New process: dielectronic recombination • Extension to more processes, molecular data and link to bibliographical data

  23. ALADDINhttp://www-amdis.iaea.org/ALADDIN • Specifications: • P. Kristic, F. Meyer and D. Humbert, May 2007 • Process classification • Erosion / Sputtering • Reflection • Sublimation • Trapping, Detrapping • Electron impact processes and electron emission • Output data (from ALADDIN) Output quantity are based or probabilities (yields) as function of various input quantities: • Particle fluence or flux • Energy fluence or flux • Power fluence or flux • Surface temperature • Impact energy • Impact angle • Presentation to the RCM on “Surface Erosion” • Online version: July 2006 • 2 databases: “Atomic and Molecular Data” and “Particle-Surface interactions” • More friendly interface • Unit conversion • New version for collisional processes • New specifications: consultancy of Predrag Krstic and Yuri Ralchenko, August 2005 • New version for the particle surface interactions • Outcomes • Correction of a significant amount of data • Improvement in the data structure • New interface, more friendly with no more hierarchical level

  24. Web calculation tools IAEA • Cross sections of bare nuclei on hydrogenic ions http://www-amdis.iaea.org/HEAVY/ New process : ionization, Pablo Fainstein and Alain Dubois • Average approximation for electron impact excitation of atomic ionshttp://www-amdis.iaea.org/AVERAGE/ • Results from collisional radiative calculations of plasmas are available, as carried out with the Los Alamos modelling codes http://www-amdis.iaea.org/RATES/ LANL • Los Alamos atomic physics codes: an interface is available to run several Los Alamos atomic physics codes to calculate atomic structure and electron impact excitation and ionization cross sections (fine structure levels and configuration average) http://aphysics2.lanl.gov/tempweb/

  25. Publications International Bulletin on Atomic and Molecular Data for Fusion • Published once a year • Last editions • Volume 64 published in August 2005 • Volume 65 published in July 2006 • Volume 66 planned for October 2007 Atomic and Plasma-Material Interaction data for Fusion (APID Series) • Data and papers related to results produced by CRPs and Consultants groups • Edition in preparation • Volume 15: CRP on “Tritium Inventory in Fusion Machines” • Editions in press • Volume 13: CRP on “Atomic Data for Plasma Diagnostics” • Volume 14: CRP on “Data for Molecular Processes in Edge Plasmas”

  26. Distribution ListDaff Daff (Data for fusion), daff@lists.iaea.org Distribution list to disseminate information on Atomic and Molecular, Particle Surface Interaction (AM/PSI) data relevant to the fusion energy research 176 members, as of October 2007 List administrated by A+M Data Unit, moderated by Bob and Denis

  27. Agenda year 2007 • 2nd RCM on “Atomic data for high Z element impurities in fusion reactors”, 26-28 September 2007 • XML meeting, 1-2 October 2007 • DCN meeting, 3-5 October • 1st RCM on “Data for surface composition dynamics relevant to erosion processes”, 17-19 October 2007 • XML meeting, Paris, 6-7 December 2007

  28. Agenda year 2008 • IAEA Workshop on “Challenges in Plasma Spectroscopy for Future Fusion Research Machines”, Jaipur, India, 20-22 February 2008 • Code Center Network (CCN) • XML Meeting, April and October 2008 • XML Workshop on “A+M/PSI Data”, May 2008 • IFRC Subcommittee Meeting, June 2008 • Final RCM on “A+M Data for Plasma Modelling”, November 2008 • 1st RCM on “Size, Composition and Formation of Dust in Tokomaks”

  29. Agenda year 2009 CRPs • Final RCM on “Atomic Data for High Z Element Impurities in Fusion Reactors”, February 2009 • 2nd RCM on “Data for Surface Composition Dynamics Relevant to Erosion Processes” XML • XML Workshop on “A+M/PSI Data” • 2 XML Meetings Workshop • Workshop on “A+M/PSI Data for Fusion Energy Research”, Trieste Staff issues • Bob’s retirement on 31st July 2009 • Denis’ end of contract, 29 September 2009 DCN • DCN Meeting, September 2009 ?

  30. IAEA, Vienna International Centre,Atomic and Molecular Data Unit http://www-amdis.iaea.org/

  31. Work Plan & Conclusions • Coordinated Research Project: 3 to 4 active CRPs • IAEA Workshop on “Challenges in Plasma Spectroscopy for Future Fusion Research Machines”, Jaipur, India, 20-22 February 2008 • Workshop on A+M Data for Fusion, Trieste, ICTP, September 2009 • Computer Code Network (CCN) • Consultancies (XML, Web Codes Developments) • Software Developments • XML for A+M/PSI Data • GENIE • ALADDIN and AMBDAS • Web codes • Publications • Bulletin volume 66 (October 2007) and volume 67 (July 2008) • APID series: volume 13 and 14 in press, volume 15 in preparation

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