Centre de Données GAPHYOR

1. Centre de Données GAPHYOR A Database on the Properties of Atoms, Molecules, Gases and Plasmas, including Chemical Reactions Produced by a Group of Research Centers led by LPGP, Université Paris-Sud, France.

2. Outline : • Present status and activity of Gaphyor • Some fields of Gaphyor activity & interest for Fusion • Project for the period 2006-2009 (4 years contract) • 3.1 Numerical data • 3.1 Numerical codes

3. Gaphyor : A Database for Atoms, Molecules, Gases and Plasmas • Supported by the French Ministry of Education through a Pluri-Formation Program (PPF) of Université Paris-Sud successively for periods 1998-2001 & 2002-2005 • New project defined and proposed in November 2004 for the 2006-2009 period • Till now : bibliographic [numerical] data extracted from journals, books, conference proceedings,… • Five domains of physics, chemical physics and plasma physics are dealt with: • Properties of isolated atoms and molecules. • Collisions with photons. • Collisions with electrons. • Collisions and reactions between atoms and molecules. • Macroscopic properties of gases Numerical data can be included but with a limited space; ex : reaction rates, cross-section at a given energy, …

4. Organisation Direction. Head : Jean BRETAGNE since end 2004 (Jean.bretagne@pgp.u-psud.fr) Engineer (informatics,…) : Michel Pascanu (Michel.Pascanu@pgp.u-psud.fr) Scientific Council. Jean Bretagne Anne-Marie Diamy Marc Fitaire Konstantinos Katsonis Gilles Maynard André Ricard The Council will be extended for the program for the period 2006-2009 (Ministry of Educationn & Research contract)

5. Experts for bibliographic data • Regular meetings are organized annually, last one was held on 26 Sept. 2005 and discussed the activity and program for next years. • Since January 2004, about 9000 records have been included in the database

6. Bibliographic data • Difficulties to examine in time the whole litterature appearing in journals • New experts are necessary : we will try to associate users of the database • Evolution : • in connexion with plasma chemistry (PECVD), environmental applications, … and interest for heavy molecules • till now, maximum of 8 atoms in molecules  Relax this limitation • - interest in plasma-surface interactions (physical, chemical, biological) : need for additional experts in this field.

7. Project for 2006-2009 • Three aspects : • Bibliographic database • Contribution to the development of numerical databases • Base of standard numerical codes for plasma modelling & simulation Bibliographic data Numerical data Modelling simulation  

8. Interest for plasma physics data, from low-temperature to edge plasmas in magnetic fusion. I Numerical modelling/simulation of plasmas, diagnostics interpretation: • Charged particle transport : energy deposition in plasmas, eedf (Boltzmann Eq.), determination of transport parameters, reaction rates : need of cross-sections data, • Kinetics of plasma species (plasmas created in molecular gases), production of radicals, production and transport of negative & positive ions, Ex. : • transport of positive ions and energetic neutrals, Ex. - H+, H2+ and H3+ ions and H and H2 energetic neutrals and determination of Hn+ / Hm collision cross-sections, - ion and fast neutrals secondary electron emission , • kinetics and transport of hydrocarbon radicals CxHy, CxDy, : edge tokamak plasmas, deposition of diamond-like materials, pollutant removal,… • Diagnostics of plasma and discharges, Optical Emission & Absorption Spectroscopy (laboratory discharges, plasma thrusters,…) and development of Collisional-Radiative Model • cross-sections data, • radiative constants & transition probabilities, • - …

9. Interest for plasma physics data, from low-temperature to edge plasmas in magnetic fusion. II • Plasma surface interactions • Sputtering and deposition of materials in non-reactive and reactive conditions in low-pressure discharges, sputtering/etching, sticking, … • Increasing interest of academic research labs in connection with ITER program, studies related to divertors and edge plasmas : • Sputtering/evaporation of wall material and divertor components, injection of impurities in the plasma, recombination and redeposition on walls,… • Interaction of H, D, T, C, He,… atoms, radicals and ions with chamber walls • Diagnostics and analysis of the edge plasma, optical emission diagnostics, development of models (Collisional-Radiative, transport)

10. Interest for plasma physics data, plasmas for fusion. Inertial fusion (laser, particles) & laser-matter interaction, VUV & X-ray lasers,… Particle transport and energy deposition: • cross-sections for particle collisions, multiply ionized atoms, • determination of stopping power,… • development of models : Boltzmann, Fokker-Planck, fluid, PIC,… Radiation transport : • identification of levels and lines of highly stripped ions, spectroscopic data (transition probabilities, radiative lifetimes,…) • effects of plasma density on atomic structure, interaction between free and bound electrons • spectral line shapes (widths, shifts), correlation effects, plasmas diagnostics, determination of opacity of dense plasmas and matter, • X-ray lasers : development of models (CRM,…) for laser emission, need of detailed cross-sections

11. Project for 2006-2009 – Numerical data • Initiate within Gaphyor, in coherence and complementarity with existing databases, a base of numerical data; eventually by creating a link with Gaphyor bibliographic data. • Sets of data could be used directly by modelling and simulation specialists … in connexion with the ‘numerical standard codes’ part of the project. • Possibility to test sets of cross-sections by comparing calculated transport parameters to experimental data e.g. to classical swarm parameters. • Exemples : • Electron and Ion Collision cross-sections : e-RG, e-molecules, … • Radiative constants : transition probabilities, radiative lifetimes,… (cf NIST) • Collision rates : importance for reactive plasmas (CxHy plasmas, PECVD, reactive PVD, pollutant removal)

12. Project for 2006-2009 – Numerical data • Involve the scientific community through some collective structures : expertise is distributed through a lot of groups, e.g. in France : • Réseau de Compétences Technologiques Plasmas Froids (Low-temperature technological expertise network), • Module expert sur les problèmes de dépollution d’air (Expert Group on pollutant removal) • Choose some initial basic fields and associate Specialized Working Groups: • atomic data for magnetic fusion, • collisional cross-sections at low and moderated energies in rare gases • collisional cross-sections in molecular gases • plasma-surface interaction with at least 3 sub-groups : magnetic fusion, metallic surfaces, polymer/biology • environmental applications and chemical kinetics in molecular plasmas

13. Project for 2006-2009 – Numerical codes In connection with numerical data, development of a base of standard numerical codes, e.g. typical case of Boltzmann equation solver : Set of collision cross-sections  distribution fonctions  transport parameters • First step of the project: • Use the expertise of a few research teams by using robust and tested numerical codes. • Need to define rules for the use of such codes : • a limited number having access to the code sources with control of modified versions • users will have access to exe versionsCodes source non accessibles aux utilisateurs, …

14. Project for 2006-2009 – Numerical codes • Some domains to initiate developments : • Numerical solving of Boltzmann equation with various low-temperature plasmas with various discharge conditions (Townsend, microwave, e-beam,…), calculation of transport parameters. • Numerical solving of Boltzmann equation / Fokker-Planck equation for highly ionized plasma. • Monte-Carlo and PIC-MCC standard codes (??) • Collisional-Radiative Models • Kinetic models for molecular plasmas, sensitivity to rate constants • X-ray laser.

15. Numerical codes