分子シミュレーションによるクラスレート水和物に関する最近の研究動向

抄録

The thermodynamic and kinetic properties of clathrate hydrates have been studied for scientific interest and various potential industrial applications. This article highlights recent advances in the hydrate researches using molecular simulations with a focus on formation processes and thermodynamic properties. Subsets of molecular simulations, Molecular Dynamics (MD), Monte Carlo (MC) and ab initio MD simulations have been applied to hydrate systems and provide the fundamental insights at molecular level.