Title:	Computational studies of chemical systems
DNr:	SNIC 2015/16-27
Project Type:	SNIC Large Compute
Principal Investigator:	Kim Bolton <kim.bolton@hb.se>
Affiliation:	Högskolan i Borås
Duration:	2016-01-01 – 2017-01-01
Classification:	10402 10403 10406
Homepage:	http://www.adm.hb.se/~kib/
Keywords:

Abstract

Our project ‘Computational studies of chemical systems’ has been allocated resources on the Swedish national supercomputer facilities since 2000. We apply for 200 000 CPU hours/month on each of Abisko and Triolith, and 150 000 CPU hours/month on Tintin. If Tintin and /or Abisko will be shut down at the end of 2015 or during 2016 then we would like this time on hebbe (C3SE) and / or aurora (LUNARC). This project combines the following three subprojects: i) Polymer actuators for soft robotics.This subproject is being done in collaboration with experimental studies at the School of Textiles, University of Borås and macroscopic modelling at the University of Skövde. There have been several reports of the negative thermal expansion of polymer fibres. One polymer that shows negative thermal expansion is poly(vinylidene fluoride) (PVDF). We are performing molecular level simulations do reveal the molecular mechanism of this behaviour, with the aim of identifying materials that have better actuation properties. ii) Permeation of molecules through polymer composites. Permeation of oxygen or water through packaging materials can lead to rapid degradation of the packaged contents. Since there is an increasing industrial interest in polymer nanocomposites, partly due to their good mechanical and barrier properties, we will study how additives such as carbon black can be used to control their barrier properties. It is expected that molecular-level understanding of the permeation mechanism, and the material properties that affect the permeation, will allow for the identification of nanocomposites with desired barrier properties. Gibbs Ensemble Monte Carlo (GEMC) is used to obtain the solubility coefficient (S) and molecular dynamics (MD) is used to obtain the diffusion coefficient (D). The permeation coefficient is the product of S and D (P=S*D). iii) Reaction mechanisms and rates relevant for combustion reactions. The work is done in close collaboration with Prof. Tobias Richards, who leads the experimental research in thermal treatment of waste at the University of Borås. We will use density functional theory (DFT) to calculate adsorption, reaction and activation energies of the important elementary steps of relevance to combustion chemistry. These will then be used in kinetics modelling.