TEMM1P
Computer simulations of thermally excited molecules and materials by first principles
| Coordinatore | JACOBS UNIVERSITY BREMEN GGMBH
Organization address
address: Campus Ring 1 contact info |
| Nazionalità Coordinatore | Germany [DE] |
| Totale costo | 644˙700 € |
| EC contributo | 516˙600 € |
| Programma | FP7-PEOPLE
Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) |
| Code Call | FP7-PEOPLE-2011-IRSES |
| Funding Scheme | MC-IRSES |
| Anno di inizio | 2012 |
| Periodo (anno-mese-giorno) | 2012-01-01 - 2015-12-31 |
Partecipanti
| # | ||||
|---|---|---|---|---|
| 1 |
JACOBS UNIVERSITY BREMEN GGMBH
Organization address
address: Campus Ring 1 contact info |
DE (BREMEN) | coordinator | 176˙400.00 |
| 2 |
UNIVERSITA DELLA CALABRIA
Organization address
address: Via Pietro Bucci 7/11 B contact info |
IT (ARCAVACATA DI RENDE) | participant | 176˙400.00 |
| 3 |
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE
Organization address
address: Rue Michel -Ange 3 contact info |
FR (PARIS) | participant | 115˙500.00 |
| 4 |
UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA
Organization address
address: BARRIO SARRIENA S N contact info |
ES (LEIOA) | participant | 48˙300.00 |
Mappa
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Obiettivo del progetto (Objective)
'With the rapid development of computational sciences and of high-performance computing, first principles computer simulations have become a standard for the simulation of processes in physics, chemistry, biology and materials science. Moreover, the quality of first principles methods, most of all of density-functional theory, reached recently that of experiments, which allows the prediction of new forms of condensed matter, including novel molecules and nanomaterials with specially designed building units. However, these simulations refer to the electronic ground state, while in reality and experiment the materials are exposed to elevated temperatures, where also the electronic structure should be considered to be thermally excited. We will develop, implement and validate methods to simulate processes at thermally elevated temperatures. Our target applications are the formation of fullerenes and endohedral fullerenes in arc discharge plasma, thermolysis of ammonia boranes, chemical reactions of oil sands cracking at high temperature and pressure, ion diffusion in clay-mineral nanotubes, and mass spectrometer chemistry including the formation of new molecules with untypical bonding properties and the chemical reaction of methane with late transition metal and rare earth ions, a hopeful way to produce molecular hydrogen from natural gas. All applications have in common that they occur at high temperature and partially high pressure, and hence require similar computational methods. With this proposal we would like to initiate a Transfer of Knowledge scheme where we will create synergies in developing these methods, implement them for their use in latest supercomputer facilities, and have well-trained personnel to be able to operate them in the individual workgroups. The Exchange Programme includes long-term stays of graduate students (ESR) as well as shorter-term stays of research staff (ER) and professors.'