Computational studies of chemical systems
Title: Computational studies of chemical systems
SNIC Project: SNIC 2013/26-2
Project Type: SNAC Large
Principal Investigator: Kim Bolton <>
Affiliation: University of Borås
Duration: 2014-01-01 – 2015-01-01
Classification: 10402 10403 10406


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 three subprojects: 1) Carbon nanoparticles, polymers and polymeric nanocomposites, 2) improved pretreatment of cellulosic waste for biofuel production, and 3) reaction mechanisms and rates for the water-gas-shift (WGS) reaction. 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, polyvinyl alcohol and poly(vinylidene fluoride) composite systems. 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. The second subproject focuses on the mechanisms of dissolution of crystalline cellulose systems using carbon dioxide and N-Methylmorpholine-N-oxide (NMMO). In the third subproject we use DFT and kinetic methods to study the WGS reaction on different catalytic surfaces.