Clathrate modelling

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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)

Updated:  21 October 2017/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC