TEMM1P

Computer simulations of thermally excited molecules and materials by first principles

 Coordinatore 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

 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

Mappa


 Word cloud

Esplora la "nuvola delle parole (Word Cloud) per avere un'idea di massima del progetto.

temperatures    chemistry    temperature    materials    stays    simulations    molecules    pressure    fullerenes    chemical    principles    thermally    elevated    first    computational    electronic   

 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.'

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