Cel The chief goal of the proposal is to study the phase transitions and polymerization of molecular solids under pressure, which is of fundamental importance for the physics and chemistry of geological/planetary processes and in searching for new materials with advanced properties. The calculations and simulations will be performed within the framework of ab initio methods based on density functional theory (DFT) and quantum Monte Carlo (QMC), together with other computational schemes including ab initio random structure searching (AIRSS) and metadynamics simulations. Two systems, hydrogen chloride (HCl) and carbon monoxide (CO) have been chosen because of the scientific importance and potential applications, for instance, the possible superconductivity of high pressure HCl and the high energy density of polymeric CO. We already have some preliminary AIRSS results for CO, so we can proceed with more accurate QMC simulations immediately. Other interesting properties of high pressure phases of HCl and CO, e.g. metallization, hardness and superconductivity will also be studied. Based on the high quality of the researcher and the host, promising results are expected, which will definitely accelerate the professional career of the researcher and enhance the scientific excellence of the EU. Dziedzina nauki natural sciencescomputer and information sciencescomputational sciencenatural sciencesphysical scienceselectromagnetism and electronicssuperconductivity Program(-y) FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Temat(-y) FP7-PEOPLE-2011-IEF - Marie-Curie Action: "Intra-European fellowships for career development" Zaproszenie do składania wniosków FP7-PEOPLE-2011-IEF Zobacz inne projekty w ramach tego zaproszenia System finansowania MC-IEF - Intra-European Fellowships (IEF) Koordynator THE CHANCELLOR MASTERS AND SCHOLARS OF THE UNIVERSITY OF CAMBRIDGE Wkład UE € 209 033,40 Adres TRINITY LANE THE OLD SCHOOLS CB2 1TN Cambridge Zjednoczone Królestwo Zobacz na mapie Region East of England East Anglia Cambridgeshire CC Rodzaj działalności Higher or Secondary Education Establishments Kontakt administracyjny Renata Schaeffer (Ms.) Linki Kontakt z organizacją Opens in new window Strona internetowa Opens in new window Koszt całkowity Brak danych
