Molecular insights into structural properties around the threshold of gas hydrate formation

H Erfan-Niya and S Izadkhah, PETROLEUM SCIENCE AND TECHNOLOGY, 34, 1964-1971 (2016).

DOI: 10.1080/10916466.2016.1235047

Molecular modeling is used to obtain the formation mechanism and stability of structure I methane hydrate. A simple approach is presented to reveal the formation of the characteristic cage of structure I hydrate by water molecules around the methane guest molecules after 1 ns via reducing the temperature from 400 to 275K under canonical ensemble condition. Then, the stability of methane clathrate hydrate structure is studied during the simulation time of 200ps. To evaluate the structure of methane hydrate, the radial distribution functions of host-host, host-guest, and guest-guest molecules are obtained. The results prove the methane hydrate formation and its stability.

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