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

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

Research output: Contribution to journalArticle

22 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
JournalEnergy Conversion and Management
Volume38
Issue numberSUPPL. 1
Publication statusPublished - 1997
Externally publishedYes

Fingerprint

Hydrates
Molecular dynamics
Molecules
Computer simulation
Dissolution
Kinetics
Liquids
Water

Keywords

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

ASJC Scopus subject areas

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

Cite this

CO2 clathrate-hydrate formation and its mechanism by molecular dynamics simulation. / Hirai, S.; Okazaki, K.; Tabe, Y.; Kawamura, K.

In: Energy Conversion and Management, Vol. 38, No. SUPPL. 1, 1997.

Research output: Contribution to journalArticle

Hirai, S, Okazaki, K, Tabe, Y & Kawamura, K 1997, 'CO2 clathrate-hydrate formation and its mechanism by molecular dynamics simulation', Energy Conversion and Management, vol. 38, no. SUPPL. 1.
Hirai, S. ; Okazaki, K. ; Tabe, Y. ; Kawamura, K. / CO2 clathrate-hydrate formation and its mechanism by molecular dynamics simulation. In: Energy Conversion and Management. 1997 ; Vol. 38, No. SUPPL. 1.
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