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The results of molecular dynamics simulations of a (001) methane clathrate hydrate surface interfaced with methane gas involving 2944 water and 512 methane molecules are reported for a temperature of 270K. The water–water, water–methane and methane–methane interactions are evaluated using the flexible potential KKY. The program MXDORTO was used for the MD calculations and a newly developed code HBTOPOLOGY...
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