Title:	Computational studies of chemical systems
DNr:	SNIC 2017/1-612
Project Type:	SNIC Medium Compute
Principal Investigator:	Kim Bolton <kim.bolton@hb.se>
Affiliation:	Högskolan i Borås
Duration:	2018-01-05 – 2018-08-01
Classification:	10402 10403 10406
Homepage:	https://sites.google.com/site/kimbolton11/
Keywords:

Abstract

Our project ‘Computational studies of chemical systems’ has been allocated resources on the Swedish national supercomputer facilities since 2000. During 2017 we used 57% of the 80 000 CPU hours/month allocated on Rackham and 2% of the 54 000 CPU hours/month allocated on Triolith. It is clear from time line of our usage that we used more in the second half of 2017 (we only began to use Triolith in December 2017). This is because most of the resources are used by a guest reseacher (Mina Arya) and Masters student (Joakim Niklasson) who began at this time. Both of these researchers are now running production calculations, and we therefore apply for a continued medium sized allocation for 6 months. Both of these researchers will finish before July 2018, and we will assess our needs for the second half of 2018 at that time and submit a new application (we will have at least one researcher, Abas Mohsenzadeh, who will continue after that time). We are experienced users of SNIC resources and all of the programs run on these resources. This project combines the following two sub-projects: 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 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 to reveal the molecular mechanism of this behaviour, with the aim of identifying materials that have better actuation properties. Post-doc Abas Mohsenzadeh and guest researcher Mina Arya will work on this sub-project. One article, that ackowledges SNIC, was published in this sub-project during 2016. ii) 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 are using 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. Post-doc Abas Mohsenzadeh, guest researcher Mina Arya and MSc student Joakim Niklasson will work on this sub-project. One article was published in this sub-project during 2016 and one has been accepted for publication. Both articles ackowledge SNIC.