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

Investigation of argon clathrate-hydrate formation using molecular dyn amics (MD) simulation has been conducted in order to clarify the mecha nism of the growth of clathrate-hydrate complex structure. The calcula tion condition was that the motions of 360 H2O molecules were given by the potential functions, while the positions of 64 argons (guest mole cules) were fixed After around 160 ps, the H2O molecules formed a cage like structure around the Ar molecules. It was revealed from the MD si mulation that the short-range repulsive forces of argon molecules rest rict the H2O molecules' motions in a small range between the Ar molecu les, which causes the H2O molecules to be rearranged in Jive-and six-m embered rings and to form a successive cagelike structure.