TEMM1P

Computer simulations of thermally excited molecules and materials by first principles

Coordinatore	JACOBS UNIVERSITY BREMEN GGMBH    more  Organization address address: Campus Ring 1 city: BREMEN postcode: 28759 contact info Titolo: Mr. Nome: Ronald Cognome: Kieschnick Email: send email Telefono: +49 421 2004515
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

#	participant	country	role	EC contrib. [€]
1	JACOBS UNIVERSITY BREMEN GGMBH  Organization address address: Campus Ring 1 city: BREMEN postcode: 28759 contact info Titolo: Mr. Nome: Ronald Cognome: Kieschnick Email: send email Telefono: +49 421 2004515	DE (BREMEN)	coordinator	176˙400.00
2	UNIVERSITA DELLA CALABRIA  Organization address address: Via Pietro Bucci 7/11 B city: ARCAVACATA DI RENDE postcode: 87036 contact info Titolo: Prof. Nome: Nino Cognome: Russo Email: send email Telefono: 390984000000 Fax: 390984000000	IT (ARCAVACATA DI RENDE)	participant	176˙400.00
3	CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE  Organization address address: Rue Michel -Ange 3 city: PARIS postcode: 75794 contact info Titolo: Mr. Nome: Louis Cognome: Avigdor Email: send email Telefono: +33 1 42 34 94 54 Fax: +33 1 42 34 95 08	FR (PARIS)	participant	115˙500.00
4	UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA  Organization address address: BARRIO SARRIENA S N city: LEIOA postcode: 48940 contact info Titolo: Ms. Nome: Astrid Cognome: Beascoa Email: send email Telefono: 34946018080 Fax: 34946013550	ES (LEIOA)	participant	48˙300.00

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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.'