Analysis of crystal growth of methane hydrate using molecular dynamics simulation

Daisuke Yuhara, Masaki Hiratsuka, Daisuke Takaiwa, Kenji Yasuoka

研究成果: Article査読

3 被引用数 (Scopus)


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 1.38 times that in the direction towards the inside of the water phase.

ジャーナルMolecular Simulation
出版ステータスPublished - 2015 8 13

ASJC Scopus subject areas

  • 化学 (全般)
  • 情報システム
  • 化学工学(全般)
  • モデリングとシミュレーション
  • 材料科学(全般)
  • 凝縮系物理学


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