Investigation of the proton transport properties of protic ionic liquids
Title: |
Investigation of the proton transport properties of protic ionic liquids |
DNr: |
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: |
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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.