Clathrate modelling

Clathrate hydrates are modelled using a range of methodologies, with an eye towards hydrogen storage applications.  These inlusion compounds can form when small to medium sized molecules crystalise inside a water lattice.  While controlling hydrate formation is a major challenge to the petroleum industry, clathrate hydrates have potential uses as storage media, including for hydrogen.  We use a number of simulation techniques including molecular dynamics to study the stability of clathrate hydrates.  We are developing an energy-only procedure to assess the stability of novel hydrates based on transferable potentials.
(With Angus Griffith, Geert-Jan Kroes)