Overview of IAEA Atomic and Molecular Data Unit Activities B. J. Braams, H.-K. Chung, K. Sheikh Nuclear Data Section Division of Physical and Chemical Sciences May 2010

Outline IAEA AMD Unit Organization Coordinated Research Projects (CRP) Meetings and Workshops Publications Data Centre Network (DCN) Activities Code Centre Network (CCN) Activities Knowledge Base for A+M/PSI data for fusion

International Atomic Energy Agency (IAEA) Founded in 1957 Vienna, Austria 151 Member States (As of December 2009) 6 Departments 2200 Staff Regular Budget of US$275M Additional ~ US$80M for Technical Cooperation http://www.iaea.org/ assists its Member States, in the context of social and economic goals, in planning for and using nuclear science and technology for various peaceful purposes, including the generation of electricity, and facilitates the transfer of such technology and knowledge in a sustainable manner to developing Member States;

Organization Chart

A+M Data Unit 5 November 1976 at Culham Laboratory, UK first meeting of the Joint IFRC/INDC Subcommittee on A+M data for fusion Review progress and achievements of the IAEA A+M data for fusion programme Stimulate international cooperation in measurement, compilation and evaluation of A+M data for fusion IAEA A+M Unit formed Jan-Feb 1977

A+M Data Unit Activities Recommendations Database Wiki Pages Databases Data Center Network Code Center Network Online Computing XSAMS Other Workshops TM and CM RCM INDC Reports BULLETIN APID CRP 3 Completed 3 Active 1 Approved 2010 1 Tentative 2011

IFRC A+M Subcommittee http://www-amdis.iaea.org/IFRC Members approved by the IFRC (International Fusion Research Council) Meets biennially Provides expert advice on important topics in fusion Suggests topics for CRPs, TMs and CMs Provides informal advice between meetings Membership list and summary report of meetings on A+M home page

CRP: Coordinated Research Project http://www-amdis.iaea.org/CRP CRPs are the main mechanism by which the AMD Unit encourages new research Joint research on A+M/PMI topic for fusion: Representatives from 10 to 15 institutes world-wide Duration 3-4 years; 3 Research Coordination Meetings Objectives: Generation, compilation and evaluation of data Establishment of databases Development of new techniques Data and results: Journal publications Final reports in “Atomic and Plasma-Material Interaction Data for Fusion” (APID) Numerical data in ALADDIN Looking forward to results in Knowledge Base

Past, Present and Future CRPs 2002-2006: Tritium Inventory in Fusion Reactors 2004-2008: Atomic and Molecular Data for Plasma Modelling 2005-2009: Atomic Data for Heavy Element Impurities in Fusion Reactors 2007-2011: Data for Surface Composition Dynamics Relevant to Erosion Processes 2008-2012: Characterization of Size, Composition and Origins of Dust in Fusion Devices 2009-2013: Light Element Atom, Molecule and Radical Behaviour in the Divertor and Edge Plasma Regions 2010-2014: Spectroscopic and Collisional Data for W from 1 eV to 20 keV 2011-2015 (tentative): Data for kinetic modelling of molecules of H and He and their isotopes in fusion plasma 2012-2016 (tentative): Erosion and tritium retention for beryllium plasma-facing materials. 2013-2017 (tentative) Plasma-wall interaction of tungsten and its alloys in fusion devices. (More tentative) Data for kinetic modelling of hydrocarbon ions in fusion plasma

Meetings http://www-amdis.iaea.org/meetings Technical Meetings (TMs) of experts with a broad spectrum of expertise to provide advice regarding either general policy and programme orientation questions, or on specific technical issues from A+M Data Units' activity Consultants' Meetings (CMs) of experts to obtain advice or perform a specific task related to a particular database, or part of it Research Coordination Meetings (RCMs) are meetings of the Principal Scientific Investigators of research groups participating in an IAEA Coordinated Research Projects

Meetings in 2010 CM on "XML Schema for Atomic and Molecular Data“(24-26 March 2010, NIFS) TM of the 17th IFRC Sub-committee on “Atomic and Molecular Data for Fusion Research” (27-28 April 2010) 2nd RCM on "Characterization of size, composition and origins of dust in fusion devices“ (21-23 June 2010) 3rd RCM on "Data for Surface Composition Dynamics Relevant to Erosion Processes“ (13-15 September 2010) TM on "International Code Centres Network“ (27-28 September 2010) 1st RCM on "Spectroscopic and Collisional Data for Tungsten from 1 eV to 20 keV" (4th quarter 2010) CM/TM on “Assessment of Needs and Priorities for Atomic and Molecular Data for Fusion Devices” (Fall 2010, to prepare next CRP proposal)

Workshop on A+M Data for fusion Energy Research ICTP Trieste, 20-30 April 2009 http://www-amdis.iaea.org/Workshops/ICTP2009 Purpose: To train potential new researchers in fusion energy in the basics of atomic, molecular and plasma-material interaction data. Participants: 25 students from 10 IAEA Member States 8 lectures: Heavy Particle Collision Processes Molecular Processes in Plasmas Plasma-Wall Interaction in Magnetic Fusion Plasma Surface Interaction and Edge Physics Calculation of Atomic Data for Plasma Modeling The Use of Atomic Data in Collisional-Radiative Modelling Codeposition and Plasma Interaction with Codeposited Materials AM/PSI Web Databases and Data Exchange

Publications http://www-amdis.iaea.org/publications/ IAEA-INDC(NDS) Reports Reports are published for every meeting and Consultant’s visit International Bulletin on Atomic and Molecular Data for Fusion Bibliographic Information on Atomic, Molecular and Plasma-Surface Interaction Data Published once a year Volume 67, December 2008 Volume 68, December 2009 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” Volume 16: CRP on “Atomic and Molecular Data for Plasma Modelling” Volume 17: CRP on “Atomic Data For Heavy Element Impurities in Fusion Reactors

Computing facilities : http://www-amdis.iaea.org Until 2002, Server IBM, AIX 2003 All AMD Unit applications moved to amdu1(Compaq proliant, Redhat Linux) 2004 amdu1 under NDS (Nuclear Data Services) System development unit administration (in the NDS computer room) 2006 amdu1: NDS web server (moved to the IAEA MTIT computer room) 2009 new server for amdu1 (shared with Nuclear Data Services) Compaq DL380G5 2 x Quad core Intel Xeon X5450 @ 3 GHz 64-bit Machine 16 Gb Memory and 584 GB Hard Disk (180 GB for AMD) HD RAID5 Architecture / Redhat Enterprise Linux

IAEA AMD Unit Home Page http://www-amdis.iaea.org

AMDIS Access Statistics

Data Centre Network (DCN) http://www-amdis.iaea.org/DCN The DCN includes 12 national data centres: ADAS, H. Summers, UK (joined in 2009) CFADC, ORNL, D. R. Schultz, USA CRAAMD, Jun Yan, China ENEA, G. Mazzitelli, Italy GAPHYOR, LPGP, K. Katsonis, France IAEA, Atomic and Molecular Data Unit, B. J. Braams, Austria JAEA, T. Nakano, Japan KAERI, Y. Rhee, Korea Kurchatov Institute, Yu. Martynenko, Russia Max-Planck-Institut fur Plasmaphysik, W. Eckstein, Germany NIFS, I. Murakami, Japan NIST, W. Wiese, USA Terms of Reference: Domain : atomic and molecular (A+M), particle surface interaction (PSI) and bulk material properties (plasma-material interaction - PMI) data for fusion and other applications. Established Program: Collection, Dissemination, Critical assessment (evaluation) and generation of A+M, PSI (PMI) data

The 20th DCN Meeting 2009 All data centres presented progress reports on their activities in A+M data for fusion in the period October 2007 – August 2009 : data compilation, evaluation and generation, web developments, publications Observer presentations ITER representative : requirements for modeling ITER and the main new data needs Clark: IAEA Code Centre Network Ralchenko: XSAMS: (XML Schema for AM/PSI Data Exchange) The long-term Priorities in A+M and PMI Data Needs for Fusion Energy research were reviewed. The importance of data evaluation (accuracy, uncertainties) and traceability was emphasized over and over. The DCN supports the development of XSAMS (XML Schema for Atoms, Molecules and Solids) as a reliable and convenient tool for AM/PMI data exchange and many of the data centres are ready to use. GENIE continually evolves to search new available databases on the web. The scope of GENIE should be enlarged to more processes and to molecular data.

Priorities in AM/PSI Data Compilation, Evaluation, Generation and Exchange for Fusion http://www-amdis.iaea.org/DCN/fusion_data.php Atomic and Molecular Data Spectroscopic data Collisional data for plasma edge studies Collisional data for neutral particle beam heating Collisional processes related to radiative plasma: core and edge region Plasma-Material Interactions Erosion Hydrogen isotope and reflection, retention and release in fusion materials and co-deposited layers Molecular balance on surfaces Material Properties

Coordinated Research Projects on Data Needs Data Collection http://www-amdis.iaea.org/CRP Atomic and Molecular data Focus on the plasma edge and divertor regions H2 and its isotopes, impurity plasma edge molecules and hydrocarbons CRP on “Atomic Data for Heavy Element Impurities in Fusion Reactors” (2005-2009) CRP on “Atomic and Molecular Data for Plasma Modelling” (2005-2009) CRP on "Light Element Atom, Molecule and Radical Behaviour in the Divertor and Edge Plasma Regions" (2009-2013) CRP “Spectroscopic and Collisional Data for Tungsten from 1 eV to 20 keV”(2010-2014 ) Plasma-Material Interactions Erosion: Be, C, W and mixed materials CRP “Data for Surface Composition Dynamics Relevant to Erosion Processes” (2007-2010) Material Properties Data for dust formation from C, Be and W Data collection and generation are needed, but difficult to address within CRPs and DCN CRP on “Characterization of Size, Composition and Origins of Dust in Fusion Devices” (2008-2012 )

ALADDIN: Numerical Database Data Dissemination http://www-amdis. iaea Atomic and Molecular Collisional Database Heavy Particle Collisions / Electron Collisions / Photon Collisions Search by Reactants, Products, Process, Data Types, Authors, Publication Specification by Predrag Krstic and Yuri Ralchenko, August 2005 Plasma Surface Interaction Database Reflection / Sputtering / Radiation Enhanced Sublimation / Penetration Search by Projectile, Surface, Chemical Component, Data Type, Author, Publication Specification by Predrag Krstic, Fred Meyer, Denis Humbert, June 2007 Data developed through CRPs, TMs and CMs recommended by IFRC A+M List of Publications (http://www-amdis.iaea.org/ALADDIN/datalist.php) Database searchable through GENIE ALADDIN system developed by R. Hulse adopted by the A+M Unit in 1988 is now replaced by PostgreSQL database but the name is kept.

ALADDIN PSI Database

AMBDAS:Bibliographic database Data Dissemination http://www-amdis.iaea.org/AMBDAS Data Source Spectroscopic data from NIST (Many Many Thanks to A. Kramida & J. Fuhr) Collisional data from ORNL Atomic, Molecular and Plasma-Surface Interaction Data entries relevant to fusion Published in the International Bulletins #67 and #68 (in press) Version 3.1 (April 2010) Original Work of Yuri Ralchenko Search by Reactants, Process, Authors, Keywords, Year Results with Author, Title, Reference and DOI (Digital Object Identifier) Link CrossRef Query (http://doi.crossref.org) at $500 / year fee Out of 46878 reference data, 34420 data are linked to the full text of the electronic journal and 5115 data are linked to the abstract by the DOI link. All data in the International Bulletin available on Atomic and Molecular Data for Fusion through AMBDAS

AMBDAS Screen Shot

OPEN-ADAS Data Dissemination http://open.adas.ac.uk/ 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 Data Scope : fusion and astrophysical application OPEN-ADAS is a free web access to ADAS data A joint development between the ADAS Project and the IAEA to provide extensive access to fundamental and derived atomic data for fusion from the ADAS project and its related databases. Registration is required but the access is cost free Presentation of Alan Whiteford to the DCN meeting 124 registered users (89 from non-ADAS sites) as of 01/08/09

GENIE Data Exchange & Dissemination http://www-amdis.iaea.org/GENIE Web search engine for atomic data version 2.3, September 2007 Radiative properties – search on 8 databases Collisional databases – search on 4 databases Future Upgrades OPEN-ADAS SPECT-W3 Extensions more processes molecular data link to bibliographical data Log Statistics : Automatically generated at the beginning of each month and sent to IFRC and DCN members Developed by Yuri Ralchenko and Denis Humbert

GENIE Log Statistics

XSAMS: XML Schema for A+M/PSI Data Data Exchange http://www-amdis.iaea.org/xsams Project initiated in October 2003 during the DCN meeting Working group composed of NIST, ORNL, IAEA, Observatoire Paris-Meudon 2008: collaboration from Russia: Russian Federal Nuclear Centre (VNIITF) 2009: VAMDC (Virtual Atomic and Molecular Data Centre, July 2009) Consultants’ Meeting on XSAMS: 15-16 May 2008 in Vienna 26-27 August 2008 in Vienna 23-24 October 2008 in China before ICAMDATA 10-11 September 2009 in Vienna 24-26 March 2010 in NIFS, Japan Recommendation of IFRC Meeting, April 2008 ICAMDATA, October 2008, China DCN meeting, Vienna, September 2009, presentation of results by Yu. Ralchenko Release of XSAMS version 0.1, 22 September 2009

Code Centre Network http://www-amdis.iaea.org/CCN Joint effort to gather and provide access to any information relevant for modellers in fusion plasma science Purpose To provide solutions to anyone willing AM/PSI data which can not be easily accessed on the web or which simply do not exist. Tools Online computing Downloadable codes Direct contacts with the CCN for any expertise DAFF Discussion/distribution mailing list

The Code Network Centres CCC & RCCC, Curtin University, Australia, Igor Bray CR Model, Kitasato University, Japan, F. Koike MELDF*-TCAM, QUAN, EIKON, CTMC, Universidad Autonoma de Madrid, Spain, Ismanuel Rabadan CDW and VPN, University P. & M. Curie, France, Alain Dubois; Centro Atomico Bariloche CNEA, Argentina, P.D. Fainstein Molecular cross Sections, SI calculations, University of Bari, Italy, Mario Capitelli CR Models, Kurchatov Institute, Russian Federation, Alexander Kukushkin ATOM, ATOM-AKM, GKU, Lebedev Institute, Russian Federation, L. Vainshtein HYDKIN, Forschungszentrum Juelich, Germany, Detlev Reiter MCHF, GRASP2K, FLYCHK, NOMAD,, National Institure for Standards and Technology, USA, Yuri Ralchenko DEGAS databases, Princeton Plasma Physics Laboratory, USA, D. Stotler LANL Codes, Los Alamos National Laboratory, USA, J. Abdallah, Jr. AMD Services, International Atomic Energy Agency, H. Chung

IAEA Online Calculation Capabilities Average Approximation http://www-amdis.iaea.org/AAEXCITE/ J. Peek provided code for electron impact excitation of ions An interface was written to allow users to select any ion and configuration and calculate cross sections in real time Heavy particle collisions http://www-amdis.iaea.org/HEAVY/ A. Dubois, JP Hansen and P. Vainstein provided code for calculation of cross sections for excitation, ionization and charge exchange for bare nucleus on hydrogenic target An interface was written to allow experienced user to input parameters (Registration required, login added) Effective Ionization/Recombination Rates http://www-amdis.iaea.org/RATES/ Results from collisional radiative calculations of plasmas are available, as carried out with the Los Alamos modeling codes Level population distributions and Radiative Power rates are obtained.

Interface to Remote Online Capabilities LANL http://www-amdis.iaea.org/LANL/ An interface 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) Complete data sets of for Argon, Chlorine and Silicon atoms (~ 2GB) CRP for "Atomic Data For Heavy Element Impurities in Fusion Reactors" Level energies and statistical weights of fine-structure levels of the ground and excited configurations Oscillator strengths and electron-impact excitation cross-sections, photo-ionization and electron-impact ionization cross-sections FLYCHK http://www-amdis.iaea.org/FLYCHK/ An interface to run a Collisional-Radiative code FLYCHK at NIST to calculate ionization distributions and spectral properties of elements from H to Au. Average Charge State of elements from Hydrogen to Gold in a wide range of plasma conditions of 0.5 eV ≤ Te ≤ 100 keV and 1012 cm-3 ≤ Ne ≤ 1024cm-3.

Knowledge Base for AM/PSI Data for Fusion http://www-amdis.iaea.org/w Background: Limitations on numerical and bibliographic databases in data collection and dissemination Modeling requires an extensive set of data Size matters : LANL data (~ 2GB) Lack of data description Need a centralized location for data Utilization of an advanced IT development Organization Use of Wiki pages --- AMDU in a coordinator role Central location – Direct Data Storage or Link to data sources Voluntary Content Contribution and Peer Review More detailed information on Data and its Applications Closer Community Network

Knowledge Base for AM/PSI Data for Fusion http://www-amdis.iaea.org/w

Conclusions IAEA AMD Unit Organization Coordinated Research Projects (CRP) Meetings and Workshops Publications Data Centre Network (DCN) Activities Code Centre Network (CCN) Activities Knowledge Base for A+M/PSI data for fusion IAEA AMD Unit: Unit Head: Bastiaan Johan Braams b.j.braams@iaea.org Atomic Physicist: Hyun-Kyung Chung h.chung@iaea.org Database Clerk: Khalid Shiek k.sheikh@iaea.org