Proton disorder in type II clathrate hydrates

Document Type

Conference Proceeding

Date of Original Version



Clathrate hydrates provide one possible means of hydrogen storage and like many ice phases are proton disordered. We use a combined molecular dynamics and Monte Carlo method to examine the proton disorder in type II clathrates with various guests, including hydrogen, and at different state points. From these simulations, we can find the dielectric constant and also gain an understanding of how the orientation of water molecules in the clathrate cages is influenced by the guest and pressure. The implications of these results to the design of better clathrates for hydrogen storage will be presented.

Publication Title, e.g., Journal

ACS National Meeting Book of Abstracts

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