Computational studies of chemical systems

SNIC 2018/3-368


SNAC Medium

Principal Investigator:

Kim Bolton


Högskolan i Borås

Start Date:


End Date:


Primary Classification:

10402: Physical Chemistry

Secondary Classification:

10403: Materials Chemistry

Tertiary Classification:

10406: Polymer Chemistry



Our project ‘Computational studies of chemical systems’ has been allocated resources on the Swedish national supercomputer facilities since 2000. During the first half of 2018 we used 12% of the 50 000 CPU hours/month allocated on Rackham and 18% of the 25 000 CPU hours/month allocated on Triolith. The reason for the decreasing use of supercomputer resources is the change in focus of the research in our group to methods that are not as computer intensive. However, there are still two people that involved in this project after August 2018. They are Mina Arya, who is a post-doctor at the University of Borås, and Joakim Niklasson, who needs computer time to finalise a manuscript. Most of the coming calculation will be done by Mina, who has used Rackham. We therefore apply for a continued medium sized allocation on Rackham for 6 months (20 CPU hours/month). We are experienced users of Rackham and all of the programs that we need (mainly VASP) run on these resources. This project studies reaction mechanisms, thermodynamics and kinetics of hydrocarbon synthesis and combustion reactions. The work is done in 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. We also calculate the changes in enthalpies, entropies and Gibbs free energies, and the activation energies are used to calculate reaction rate constants that are used in kinetics modelling. One article was published in this project during 2016 and two others have been submitted for publication. All three articles ackowledge SNIC. The articles are: ‘DFT studies of hydrocarbon combustion on metal surfaces’, Mina Arya, Ali Akbar Mirzaei, Abdol Mahmood Davarpanah, Seyed Masoud Barakati, Hossein Atashi, Abas Mohsenzadeh, Kim Bolton, J. Mol. Model, 24 (2018) 47. ‘DFT and scaling studies of the dehydrogenation of CHx (x=1–4) on Ni, Co and Fe metal (111) surfaces’ Joakim Niklasson, Mina Arya, Abas Mohsenzadeh and Kim Bolton, submitted ‘A comparative density functional theory study of hydrocarbon synthesis and combustion on catalytic metal surfaces’, Mina Arya, Joakim Niklasson, Abas Mohsenzadeh and Kim Bolton, submitted.