SNIC SUPR
Investigation of the proton transport properties of protic ionic liquids
Dnr:

SNIC 2019/4-66

Type:

SNIC Small Compute

Principal Investigator:

Eduardo Maurina Morais

Affiliation:

Chalmers tekniska högskola

Start Date:

2019-07-17

End Date:

2020-08-01

Primary Classification:

10405: Organic Chemistry

Webpage:

Allocation

Abstract

Protic ionic liquids are a class of compounds that can be used as proton carriers in fuel cells. Computational studies with techniques such as DFT and others, can be used to create a link between structural and electronic properties of the ionic liquid molecules and their proton conductivity. Simple calculations can be performed in regular desktop computers in a couple of hours or days, however, higher level models are quite computationally expansive, hence, not possible to be performed in regular computers. The use of a computer cluster will permit the calculation of more accurate theoretical models for these compounds, which will allow us to make better predictions in regards to their actual physical properties.