CO2 clathrate-hydrate formation and its mechanism by molecular dynamics simulation

S. Hirai, K. Okazaki, Y. Tabe, K. Kawamura

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


Molecular dynamics simulation has been conducted in order to obtain the fundamental understanding for the formation mechanism of CO2 clathrate-hydrate that suppresses the dissolution of liquid CO2 isolated at deep ocean floor. It was demonstrated that the H2O molecules formed a characteristic cage structure of type I clathrate around the CO2 guest molecules after 260 ps from the initial condition of H2O molecules at pressurized water state. CO2 clathrate-hydrate formation kinetics has elucidated that the interactions between the CO2 guest molecules would form a low potential region, which has an effect to suppress the H2O molecules motions in a two-dimensional plane and assist to form cage structures consisted of 5 and 6 membered rings.

Original languageEnglish
Pages (from-to)S301-S306
JournalEnergy Conversion and Management
Issue numberSUPPL. 1
Publication statusPublished - 1997


  • CO clathrate-hydrate
  • CO sequestration in ocean
  • Molecular dynamics simulation

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Nuclear Energy and Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology


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