Investigation of the proton transport properties of protic ionic liquids
||Investigation of the proton transport properties of protic ionic liquids|
||SNIC Small Compute|
||Eduardo Maurina Morais <email@example.com>|
||Chalmers tekniska högskola|
||2020-08-13 – 2021-07-01|
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.