IAEA Atomic and Molecular Data Unit

1. IAEA Atomic and Molecular Data Unit D. Humbert, R.E.H. Clark, K. Sheikh 18th Data Center Network Meeting Vienna, 10-11 October 2005

2. Outline • Coordinated Research Projects (CRP) • Computer Code Network (CCN) • Joint project IAEA-ADAS • New developments • GENIE + DANSE • ALADDIN, AMBDAS • Code on the web • 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 approximately 10 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 electronic database: http://www-amdis.iaea.org/ALADDIN/

4. Active and Planned CRPs

5. 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 • Most important molecular species were identified as molecular hydrogen with all possible isotope distributions, CO, CO2, CH4, C2-C3 group hydrocarbons, silicates, nitrogen compounds and H2O • Major processes for which data are needed: ionisation, recombination, attachment, detachment, excitation, de-excitation, dissociation, charge transfer, chemical reactions, energy transfer and plasma wall interactions • Final report will be published in APID publication. Data are included into ALADDIN as soon as available.

6. CRP on Tritium Inventory in Fusion Reactors Overall Objective: Gather and generate 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 will be an important issue for ITER • Important materials include carbon, tungsten and beryllium • Cannot be assumed that the first wall will be carbon free • Effects of dopants are important, and dependent on particle and heat load • Flux and fluence dependence of chemical erosion important in modelling • Still some questions on erosion sources • Electron-simulated desorption, glow discharge and laser heating are all being investigated for tritium removal • Research has been initiated on all topics

7. CRP on A + M Data for Plasma Modelling • 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 RCM in September 2005

8. CRP on Atomic Data for High Z elements impurities in Fusion Reactors • Overall objective: • Heavy elements from erosion of plasma facing components, introduction for diagnostics purpose, unavoidable contamination • Z ≥13, priority to noble gases (Ar, Kr, Xe) and Si, Cl, Cr, Fe Ni, Cu, Mo, W • Ion stage considered: ion stages giving rise to the most distinct spectral lines • Output:benchmark data for most important processes (transition probabilities, excitation and ionization cross sections, charge transfer and recombination) • First RCM in November 2005

9. Computer Code Network • Technical Meeting on Establishment of A+M Computer Code Network held in May 2005 in Vienna • Outcome: constitution of a network of institutions with computational capabilities in the A+M areas relevant to fusion energy research • Need for more members in the network for a wider coverage of plasma processes, particularly for plasma surface interactions

10. IAEA-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 • September 2005 meeting in Cadarache • Formal approval of the ADAS Steering committee for a joint-project and an “OPEN-ADAS” for Atomic data • Make searchable the data in ADAS, provide free access to the data • Visit of Martin G. O’Mullane in November 2005 Bringing ADAS into the DCN?

11. New computing Developments Web • Numerical database Aladdin • Bibliographic database AMBDAS • Web search engine GENIE • Tools for cross section calculations XML • Working group: Dave, Yuri, Bob and Denis • Consultancy of Dave and Yuri • Presentation of Yuri

12. GENIE Web search engine for atomic data, available on the IAEA and the LPGP (GAPHYOR) web sites • Radiative properties – searches eight databases including two new ones: • KAERI AMODS spectral lines (December 2003) • CAMBD Atomic Spectra (March 2005) • Collisional databases – searches three databases including a new one: • CAMBD Collisional Processes (March 2005) • Upgrades • Search done in parallel (10 times faster) • New interfaces at NIFS and NIST (ASD3) • Extension to more processes, molecular data and link to bibliographical data

13. ALADDIN • Online version: May 2005 • 2 databases: “Atomic and Molecular Data” and “Particle-Surface interactions” • Symmetry problem solved, different graphs according the type of data…. • New version in preparation • New specifications: consultancy of Predrag Krstic and Yuri Ralchenko • Consultancy of Karen Olsen • Outcomes • Correction of a significant amount of data • Improvement in the data structure • New interface, more friendly with no more hierarchical level

14. Web calculation tools IAEA • Cross sections of bare nuclei on hydrogenic ions: http://www-amdis.iaea.org/HEAVY/ • Average approximation for electron impact excitation of atomic ions: http://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, as well as ionization processes http://aphysics2.lanl.gov/tempweb/

15. Publications International Bulletin on Atomic and Molecular Data for Fusion • Published once a year • Last editions • Volume 62 published in August 2003 • Volume 63 published in October 2004 • Volume 64 in preparation (December 2005) • Volume 65 planned for July 2006 Atomic and Plasma-Material Interaction data for Fusion (APID Series) • Data and papers related to results produced by CRPs and Consultants groups • Editions in preparation • Volume 13: CRP on “Atomic Data for Plasma Diagnostics” • Volume 14: CRP on “Data for Molecular Processes in Edge Plasmas”

16. Work Plan & Conclusions • Coordinated Research Project: 3 to 4 active CRPs • Workshop on A+M Data for Fusion, Trieste, ICTP, September 2006 • Computer Code Network (CCN) • Consultancies (XML, Web Codes Developments) • Software Developments • XML (Database ALADDIN) • GENIE • ALADDIN and AMBDAS • Web codes • Publications • Bulletin volume 64 (December 2005) and volume 65 (July 2006) • APID series: volume 13 and 14 in preparation

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