Analysis of crystal growth of methane hydrate using molecular dynamics simulation

作者：Yuhara Daisuke; Hiratsuka Masaki; Takaiwa Daisuke; Yasuoka Kenji^*

来源：Molecular Simulation, 2015, 41(10-12): 918-922.

DOI：10.1080/08927022.2014.978313

• crystal growth
• clathrate hydrates
• molecular dynamics

Methane hydrate is a crystalline compound with methane molecules enclosed in cages formed by hydrogen-bonded water molecules. Understanding the mechanism of nucleation and crystal growth from methane vapour and liquid water is important for all hydrate applications. However, processes near the water/methane interface are still unclear. In this work, we focused on the crystal growth of methane hydrate seeds located near the water/methane interface. We performed molecular dynamics (MD) simulation and analysed the crystal growth of the hydrate seed at the interface. New cages formed in the liquid water phase were stabilised when they shared faces with the hydrate seed. We also investigated the crystal growth rate as the time development of the number of methane molecules trapped in hydrate cages, based on the trajectory of the MD simulation. The calculated growth rate in the direction that covers the interface was 1.38times that in the direction towards the inside of the water phase.

• 出版日期2015-8-13