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. Fields of science engineering and technologyenvironmental engineeringenergy and fuelsfossil energynatural gasnatural sciencescomputer and information sciencescomputational scienceengineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringcomputer hardwaresupercomputersnatural scienceschemical sciencesorganic chemistryaliphatic compoundsnatural sciencesmathematicsapplied mathematicsmathematical model Programme(s) FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Topic(s) FP7-PEOPLE-2011-IRSES - Marie Curie Action "International Research Staff Exchange Scheme" Call for proposal FP7-PEOPLE-2011-IRSES See other projects for this call Funding Scheme MC-IRSES - International research staff exchange scheme (IRSES) Coordinator CONSTRUCTOR UNIVERSITY BREMEN GGMBH Address Campus ring 1 28725 Bremen Germany See on map Region Bremen Bremen Bremen, Kreisfreie Stadt Activity type Higher or Secondary Education Establishments Administrative Contact Ronald Kieschnick (Mr.) Links Contact the organisation Opens in new window Website Opens in new window EU contribution No data Participants (3) Sort alphabetically Sort by EU Contribution Expand all Collapse all UNIVERSITA DELLA CALABRIA Italy EU contribution € 176 400,00 Address Via pietro bucci 7/11/b 87036 Arcavacata di rende See on map Region Sud Calabria Cosenza Activity type Higher or Secondary Education Establishments Administrative Contact Nino Russo (Prof.) Links Contact the organisation Opens in new window Website Opens in new window Other funding No data CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS France EU contribution € 115 500,00 Address Rue michel ange 3 75794 Paris See on map Region Ile-de-France Ile-de-France Paris Activity type Research Organisations Administrative Contact Louis Avigdor (Mr.) Links Contact the organisation Opens in new window Website Opens in new window Other funding No data UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA Spain EU contribution € 48 300,00 Address Barrio sarriena s n 48940 Leioa See on map Region Noreste País Vasco Bizkaia Activity type Higher or Secondary Education Establishments Administrative Contact Astrid Beascoa (Ms.) Links Contact the organisation Opens in new window Website Opens in new window Other funding No data
