Investigation of the proton transport properties of protic ionic liquids
Title: Investigation of the proton transport properties of protic ionic liquids
SNIC Project: SNIC 2020/7-79
Project Type: SNIC Small Compute
Principal Investigator: Eduardo Maurina Morais <maurina@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2020-08-13 – 2021-07-01
Classification: 10405
Keywords:

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.