Analysis of dissociation process for gas hydrates by molecular dynamics simulation

Yoshio Iwai, Hiroki Nakamura, Yuki Arai, Yusuke Shimoyama

研究成果: ジャーナルへの寄稿学術誌査読

37 被引用数 (Scopus)


The dissociation processes of methane and carbon dioxide hydrates were investigated by molecular dynamics simulation. The simulations were performed with 368 water molecules and 64 gas molecules using NPT ensembles. The TraPPE (single-site) and 5-site models were adopted for methane molecules. The EPM2 (3-site) and SPC/E models were used for carbon dioxide and water molecules, respectively. The simulations were carried out at 270K and 5.0MPa for hydrate stabilisation. Then, temperature was increased up to 370K. The temperature increasing rates were 0.1-20TK/s. The gas hydrates dissociated during increasing temperature or at 370K. The potential models of methane molecule did not much influence the dissociation process of methane hydrate. The mechanisms of dissociation process were analysed with the coordination numbers and mean square displacements. It was found that the water cages break down first, then the gas molecules escape from the water cages. The methane hydrate was more stable than the carbon dioxide hydrate at the calculated conditions.

ジャーナルMolecular Simulation
出版ステータス出版済み - 3月 2010

!!!All Science Journal Classification (ASJC) codes

  • 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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