Molecular dynamics simulation for the formation of argon clathrate-hydrate structure

Shuichiro Hirai, Ken Okazaki, Shinsuke Kuraoka, Katsuyuki Kawamura

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Investigation of argon clathrate-hydrate formation using molecular dynamics (MD) simulation has been conducted in order to clarify the mechanism of the growth of clathrate-hydrate complex structure. The calculation condition was that the motions of 360 H2O molecules were given by the potential functions, while the positions of 64 argons (guest molecules) were fixed. After around 160 ps, the H2O molecules formed a cagelike structure around the Ar molecules. It was revealed from the MD simulation that the short-range repulsive forces of argon molecules restrict the H2O molecules' motions in a small range between the Ar molecules, which causes the H2O molecules to be rearranged in five-and six-membered rings and to form a successive cagelike structure.

Original languageEnglish
Pages (from-to)293-301
Number of pages9
JournalMicroscale Thermophysical Engineering
Volume1
Issue number4
Publication statusPublished - Oct 1997
Externally publishedYes

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Argon
clathrates
Hydrates
hydrates
Molecular dynamics
argon
molecular dynamics
Molecules
Computer simulation
molecules
simulation
causes
rings

ASJC Scopus subject areas

  • Mechanical Engineering
  • Materials Science (miscellaneous)
  • Physics and Astronomy (miscellaneous)

Cite this

Molecular dynamics simulation for the formation of argon clathrate-hydrate structure. / Hirai, Shuichiro; Okazaki, Ken; Kuraoka, Shinsuke; Kawamura, Katsuyuki.

In: Microscale Thermophysical Engineering, Vol. 1, No. 4, 10.1997, p. 293-301.

Research output: Contribution to journalArticle

Hirai, S, Okazaki, K, Kuraoka, S & Kawamura, K 1997, 'Molecular dynamics simulation for the formation of argon clathrate-hydrate structure', Microscale Thermophysical Engineering, vol. 1, no. 4, pp. 293-301.
Hirai, Shuichiro ; Okazaki, Ken ; Kuraoka, Shinsuke ; Kawamura, Katsuyuki. / Molecular dynamics simulation for the formation of argon clathrate-hydrate structure. In: Microscale Thermophysical Engineering. 1997 ; Vol. 1, No. 4. pp. 293-301.
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