Speaker
Description
Intermolecular interactions play a fundamentally important role in the properties of solid materials. For instance, molecules ("guests") are taken up into porous materials ("hosts") as a result of the interactions between these species, while the manner in which they interact has an influence on the sorption ability of the porous material. Several examples from our work will be used to show that calculations performed using the CHPC's computational facility allow us to explain the role that intermolecular interactions play in the unusual sorption properties of various porous compounds. For instance, the formation of hydrogen bonds between a porous material and guest H2O molecules can allow the water to behave like a liquid down to temperatures as low as –70 C.[1] Molecular dynamics calculations and in combination with simulation of sorption isotherms using the BioVia MaterialsStudio suite available through the CHPC aided in this understanding, and can hence be used to identify materials that will yield superior water harvesting materials.
In this presentation, several examples from our work will be used to show that computational methods allow us to explain the role that intermolecular interactions play in stabilising various chemical systems. In particular, I will focus on how interactions between water, CO2 and other solvents influence the properties of porous materials, and how we have used the resources made available through the CHPC to undertake these studies.
[1] Eaby, A.C., Myburgh, D.C., Kosimov, A., Kwit, M., Esterhuysen C., Janiak, A. M., Barbour, L. J. (2023) Nature, 616, 288–295.
