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

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

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

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
Volume38
Issue numberSUPPL. 1
Publication statusPublished - Dec 1 1997

Keywords

  • 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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    Hirai, S., Okazaki, K., Tabe, Y., & Kawamura, K. (1997). CO2 clathrate-hydrate formation and its mechanism by molecular dynamics simulation. Energy Conversion and Management, 38(SUPPL. 1), S301-S306.