Clathrate hydrates as a phase of H_2O molecules

概要

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Classical molecular dynamics simulations are used to study a possibility of storing guest molecules in clathrate hydrate. In our calculation, the clathrate hydrate units are taken to be rigid and the intermolecular interactions are modeled as a sum of van der Waals interactions with parameters from AMBER force. The initial structure of clathrate is constructed on the symmetry of Fd3m, and static properties are investigated. The time dependent motions of with H_2 guest gas molecules is determined by the calculation of molecular dynamics. We found the movement of H_2 gas from one to another large cage are often occurred through the hole of the large cages, while seldom in small cages, and the frequency of movement goes up according to the temperature. It is concluded that the H_2 gas are stored under low temperature and high pressure.
バイオメディカル・ファジィ・システム学会の論文