Computational Studies of Mineral Surface Reactivity

Dnr:

SNIC 2016/1-453

Type:

SNAC Medium

Principal Investigator:

Jean-François Boily

Affiliation:

Umeå universitet

Start Date:

2016-10-31

End Date:

2017-11-01

Primary Classification:

10404: Oorganisk kemi

Secondary Classification:

10403: Materialkemi

Tertiary Classification:

10402: Fysikalisk kemi

Webpage:

http://www.chemistry.umu.se/forskning/group-leaders/jean-franois-boily

Allocation

Abstract

Access for time on Kebnekaise Abisko computers are sought for the research group of Professor Boily. Our computational efforts are aimed at elucidating molecular-scale details of interactions of mineral surfaces with their surroundings using both ab initio and molecular dynamics. We make notably use of the computer program Gromacs to achieve these goals, amongst a suite of other analysis programs which all require the computational power of the level of the HPC2N computers. Computational efforts carried out on Akka and Sarek have in the past years led to several publications, all acknowledging HPC2N.