Study for the stability of CO2 clathrate-hydrate using molecular dynamics simulation

S. Hirai, K. Okazaki, S. Kuraoka, K. Kawamura

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Investigation using molecular dynamics simulation has been conducted in order to clarify the stability and to obtain the fundamental understanding of CO2 clathrate-hydrate. It was revealed from the MD simulation that the CO2 clathrate-hydrate is unstable as compared with both empty and Argon clathrate-hydrates. The reason for the unstableness is discussed based on the database obtained from the simulation. The repulsive force acting between the O atoms of CO2 and O atom in H2O consisting the cage have a destabilizing effect on the CO2 clathrate-hydrate lattice structure.

Original languageEnglish
Pages (from-to)1087-1092
Number of pages6
JournalEnergy Conversion and Management
Volume37
Issue number6-8
Publication statusPublished - Jun 1996
Externally publishedYes

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Hydrates
Molecular dynamics
Computer simulation
Atoms
Argon

ASJC Scopus subject areas

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

Cite this

Hirai, S., Okazaki, K., Kuraoka, S., & Kawamura, K. (1996). Study for the stability of CO2 clathrate-hydrate using molecular dynamics simulation. Energy Conversion and Management, 37(6-8), 1087-1092.

Study for the stability of CO2 clathrate-hydrate using molecular dynamics simulation. / Hirai, S.; Okazaki, K.; Kuraoka, S.; Kawamura, K.

In: Energy Conversion and Management, Vol. 37, No. 6-8, 06.1996, p. 1087-1092.

Research output: Contribution to journalArticle

Hirai, S, Okazaki, K, Kuraoka, S & Kawamura, K 1996, 'Study for the stability of CO2 clathrate-hydrate using molecular dynamics simulation', Energy Conversion and Management, vol. 37, no. 6-8, pp. 1087-1092.
Hirai, S. ; Okazaki, K. ; Kuraoka, S. ; Kawamura, K. / Study for the stability of CO2 clathrate-hydrate using molecular dynamics simulation. In: Energy Conversion and Management. 1996 ; Vol. 37, No. 6-8. pp. 1087-1092.
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