Stability analysis for binary sII hydrogen-promoter hydrates by molecular dynamics simulation

Yoshio Iwai, Ryuta Aokawa

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)


Molecular dynamics simulation was applied for the binary sII hydrogen-promoter hydrates to search the potential promoters to stabilise the hydrogen hydrates. The simulations were performed at 10.1 MPa. The simulation temperature was maintained at 260 K for 100 ps, and then it was increased at the rate of 0.1 TK/s. The cell volumes of the hydrates slowly increased with increasing temperature, and then the cell volumes rapidly increased. The temperature at which the cell volumes rapidly increased is identified as the simulated collapse temperature. The promoter which gives high simulated collapse temperature is judged to stabilise the hydrates. The simulated collapse temperature of the hydrate filled with cyclobutane is the highest among the promoters studied in this work.

ジャーナルMolecular Simulation
出版ステータス出版済み - 6 13 2015

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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