Title:	Computational studies of chemical systems
DNr:	SNIC 2014/11-6
Project Type:	SNIC Large Compute
Principal Investigator:	Kim Bolton <kim.bolton@hb.se>
Affiliation:	Högskolan i Borås
Duration:	2015-01-01 – 2016-01-01
Classification:	10402 10403 10406
Homepage:	http://www.adm.hb.se/~kib/
Keywords:

Abstract

Our project ‘Computational studies of chemical systems’ has been awarded resources on the Swedish national supercomputer facilities since 2000. This allocation is vital to our group since we use computationally expensive methods to study rather large systems (e.g., DFT studies of catalytic and polymeric systems). Our own programs, as well as the programs that we use for Monte Carlo and molecular dynamics studies, are not as resource intensive. This project combines two subprojects: 1) Carbon nanoparticles, polymers and polymeric nanocomposites and 2) reaction mechanisms and rates relevant for combustion reactions. In the first subproject we will use DFT, post-Hartree Fock (e.g., MP2), molecular dynamics and MC methods to study polymer and composite systems containing carbon additives. For example, we are studying the transport properties of water and oxygen in polyethylene containing carbonaceous additives such as nanotubes and graphene, as well as clay additives. We are also investigating how one can induce the piezoelectric beta crystal phase of poly(vinylidene fluoride), e.g., by charge transfer or addition of carbon additives. In the second subproject we use DFT and kinetic methods to study catalytic reactions relevant for combustion and gasification. These include hydrocarbon oxidation and synthesis reactions on a variety of catalytic metal surfaces.