Press Release

Principal Investigator: Prof Catharine Esterhuysen
Institution Name: Stellenbosch University
Active Member Count: 12
Allocation Start: 2023-09-01
Allocation End: 2024-03-12
Used Hours: 35299
Project Name: Computational chemistry analysis of intermolecular interactions
Project Shortname: CHEM0789
Discipline Name: Chemistry

The Computational Supramolecular Chemistry group at Stellenbosch University aims to understand the fundamentally important role that intermolecular interactions play in the properties of solid materials. A major focus area is the uptake of molecules by porous compounds, since the manner in which such species interact has an influence on their behaviour. Calculations performed using the CHPC's computational facility have allowed us to explain the role that intermolecular interactions play in the sorption properties of porous compounds. Of particular interest is the nature of interactions between CO2 and porous frameworks, as this helps guide the design of materials for the sorption and beneficiation of CO2.