Force Field Projects

Molecular simulations of crystallization phenomena, including nucleation and crystal growth, depend on the force field used, which models the atomic and molecular interactions. Several variants of two widely used force fields, the General AMBER Force Field (GAFF) and the Optimized Potential for Liquid Simulations (OPLS), were tested to see how well they reproduced known urea crystal and aqueous solution properties.

A genetic algorithm was used to optimise force fields for water on zinc oxide, ethanol on alumina, and water on gold. A range of adsorption structures were calculated using density functional theory (DFT) and these results were used for the force field parametrisation.

Polyhydroxybutyrate is a promising bioplastic made from bacterial fermentation. We are testing the ability of an all atom force field to to reproduce, crystal and melt properties and model oxygen and water diffusion, which is important for food packaging applications.