2-3-2 SF₆内部への水素分子侵入過程における分子動力学シミュレーション

抄録

Clathrate hydrate has advantages for gas storage, even though the high-pressure condition is required for the stable existence. However, if the Sulfur Hexafluoride (SF₆) molecules are occupied in the large cages of structure II hydrate, the hydrogen molecules can be stored under relatively milder conditions. It is expected to have the advantage for the hydrogen gas storage.

We discuss the mechanism of the hydrogen diffusion into SF₆ hydrate with the systems, which are SF₆/H₂ binary hydrate bulk and the SF₆ hydrate/ H₂ vapor phase. When the hydrogen molecules move between cages, the networks of hydrogen-bond are partially broken and the hydrogen molecules go through the holes. The interactions of hydrogen, SF₆ and water molecules seemed to affect this phenomenon.