Centre de Données GAPHYOR

-IAEA DCN Meeting Vienna 10-11 Oct. 2005

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.

Centre de Données GAPHYOR


1. Present status and activity of Gaphyor

2. Some fields of Gaphyor activity & interest for Fusion

3. Project for the period 2006-2009 (4 years contract)

3.1 Numerical data

3.1 Numerical codes

Outline :


Supported by the French Ministry of Education through a Pluri-Formation Program (PPF) of Université Paris-Sud successively for periods 1998-2001 & 2002-2005New 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

Gaphyor : A Database for Atoms, Molecules, Gases and Plasmas

Numerical data can be included but with a limited space; ex : reaction rates, cross-section at a given energy, …


Organisation

Direction.Head : Jean BRETAGNE since end 2004 ([email protected])

Engineer (informatics,…) : Michel Pascanu ([email protected])

Scientific Council.Jean Bretagne Anne-Marie DiamyMarc FitaireKonstantinos Katsonis Gilles MaynardAndré Ricard

The Council will be extended for the program for the period 2006-2009 (Ministry of Educationn & Research contract)


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


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.


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


Charged particle transport : energy deposition in plasmas, eedf (Boltzmann Eq.), determination of transport parameters, reaction rates :

need of cross-sections data,

Interest for plasma physics data, from low-temperature to edge plasmas in magnetic fusion. I

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, - …

Numerical modelling/simulation of plasmas, diagnostics interpretation:


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 wallsDiagnostics and analysis of the edge plasma, optical emission diagnostics, development of models (Collisional-Radiative, transport)

Interest for plasma physics data, from low-temperature to edge plasmas in magnetic fusion. II


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

Interest for plasma physics data, plasmas for fusion.

Inertial fusion (laser, particles) & laser-matter interaction, VUV & X-ray lasers,…


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)


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


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, …


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 constantsX-ray laser.


Numerical codes

Documents

Centre de Données GAPHYOR