2-5-3 第一原理計算を利用したメタンを含むハイドレートの占有率の推定

抄録

Clathrate hydrates are ice-like crystalline inclusion compounds composed of water molecules. Various types of guest substances are contained in the cages and the occupancy of the guest depends on the types of the guest molecules which is significant for the industrial use. In this study、 we calculate the interaction energy between the guest substance and the water molecule using the first principle calculation and estimated the occupation rate of methane hydrate.