MOLECULAR DYNAMICS SIMULATION FOR THE FORMATION OF ARGON CLATHRATE-HYDRATE STRUCTURE

Investigation of argon clathrate-hydrate formation using molecular dynamics (MD) simulation has been conducted in order to clarify the mechanism of the growth of clathrate-hydrate complex structure. The calculation condition was that the motions of 360 H2O molecules were given by the potential functions, while the positions of 64 argons (guest molecules) were fixed. After around 160 ps, the H2O molecules formed a cagelike structure around the Ar molecules. It was revealed from the MD simulation that the short-range repulsive forces of argon molecules restrict the H2O molecules' motions in a small range between the Ar molecules, which causes the H2O molecules to be rearranged in five- and six-membered rings and to form a successive cagelike structure.