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
IAEA
International Atomic Energy Agency
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
IAEA
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;
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Organization Chart
IAEA
Nuclear
Energy
Nuclear
Safeguards
Human
Health
Food
Agriculture
Physics
Section
Nuclear Data
Development Unit
Nuclear
Safety &
Security
Nuclear
Sciences &
Applications
Physical
Chemical
Sciences
Water
Resources
Nuclear Data
Section
Technical
Cooperation
Cancer
Therapy
Isotope
Hydrology
Atomic & Molecular
Data Unit
Management
Environment
Industrial
Applications
Nuclear Data
Services Unit
IFRC
Sub-Committee
Coordinated
Research Projects
IAEA
Data Exchange
Meeting
Organization
Publications
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
IAEA
A+M Data Unit Activities
Atomic & Molecular
Data Unit
Recommendations
IFRC
Sub-Committee
Coordinated
Research Projects
CRP
3 Completed
3 Active
1 Approved 2010
1 Tentative 2011
IAEA
Data Exchange
Meeting
Organization
Database
Wiki Pages
Databases
Data Center Network
Code Center Network
Online Computing
XSAMS
Publications
Other
Workshops
TM and CM
RCM
INDC Reports
BULLETIN
APID
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
IAEA
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:
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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
IAEA
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
IAEA
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
IAEA
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)
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3rd RCM on "Data for Surface Composition Dynamics Relevant to Erosion Processes“
(13-15 September 2010)
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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)
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CM/TM on “Assessment of Needs and Priorities for Atomic and Molecular Data for Fusion
Devices” (Fall 2010, to prepare next CRP proposal)
IAEA
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
IAEA
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
IAEA
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
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IAEA AMD Unit Home Page
http://www-amdis.iaea.org
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AMDIS Access Statistics
100000
aladdin
ambdas
heavy
average
10000
rates
genie
fantz
xml
1000
home
activity
network
contact
100
2003 2004 2005 2006 2007 2008 2009 2010
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workshop
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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
IAEA
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.
IAEA
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
•
•
•
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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
IAEA
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 )
IAEA
ALADDIN: Numerical Database
Data Dissemination http://www-amdis.iaea.org/ALADDIN
•
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.
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ALADDIN PSI Database
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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
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AMBDAS Screen Shot
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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
IAEA
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
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GENIE Log Statistics
IAEA
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
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Recommendation of IFRC Meeting, April 2008
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ICAMDATA, October 2008, China
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DCN meeting, Vienna, September 2009, presentation of results by Yu.
Ralchenko
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Release of XSAMS version 0.1, 22 September 2009
IAEA
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
IAEA
The Code Network Centres
1. CCC & RCCC, Curtin University, Australia, Igor Bray
2. CR Model, Kitasato University, Japan, F. Koike
3. MELDF*-TCAM, QUAN, EIKON, CTMC, Universidad Autonoma de Madrid, Spain,
Ismanuel Rabadan
4. CDW and VPN, University P. & M. Curie, France, Alain Dubois; Centro Atomico Bariloche
CNEA, Argentina, P.D. Fainstein
5. Molecular cross Sections, SI calculations, University of Bari, Italy, Mario Capitelli
6. CR Models, Kurchatov Institute, Russian Federation, Alexander Kukushkin
7. ATOM, ATOM-AKM, GKU, Lebedev Institute, Russian Federation, L. Vainshtein
8. HYDKIN, Forschungszentrum Juelich, Germany, Detlev Reiter
9. MCHF, GRASP2K, FLYCHK, NOMAD,, National Institure for Standards and Technology,
USA, Yuri Ralchenko
10. DEGAS databases, Princeton Plasma Physics Laboratory, USA, D. Stotler
11. LANL Codes, Los Alamos National Laboratory, USA, J. Abdallah, Jr.
12. AMD Services, International Atomic Energy Agency, H. Chung
IAEA
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.
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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.
IAEA
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
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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
IAEA
Knowledge Base for AM/PSI Data for Fusion
http://www-amdis.iaea.org/w
IAEA
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
IAEA