Analysis of dissociation process for gas hydrates by molecular dynamics simulation

Yoshio Iwai, Hiroki Nakamura, Yuki Arai, Yusuke Shimoyama

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The dissociation processes of methane and carbon dioxide hydrates were investigated by molecular dynamics simulation. The simulations were performed with 368 water molecules and 64 gas molecules using NPT ensembles. The TraPPE (single-site) and 5-site models were adopted for methane molecules. The EPM2 (3-site) and SPC/E models were used for carbon dioxide and water molecules, respectively. The simulations were carried out at 270K and 5.0MPa for hydrate stabilisation. Then, temperature was increased up to 370K. The temperature increasing rates were 0.1-20TK/s. The gas hydrates dissociated during increasing temperature or at 370K. The potential models of methane molecule did not much influence the dissociation process of methane hydrate. The mechanisms of dissociation process were analysed with the coordination numbers and mean square displacements. It was found that the water cages break down first, then the gas molecules escape from the water cages. The methane hydrate was more stable than the carbon dioxide hydrate at the calculated conditions.

Original languageEnglish
Pages (from-to)246-253
Number of pages8
JournalMolecular Simulation
Volume36
Issue number3
DOIs
Publication statusPublished - Mar 1 2010

Fingerprint

Gas Hydrate
Gas hydrates
hydrates
Methane
Molecular Dynamics Simulation
Molecular dynamics
Hydrates
Molecules
dissociation
molecular dynamics
methane
Computer simulation
Carbon Dioxide
gases
Water
carbon dioxide
molecules
Carbon dioxide
Cage
simulation

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Analysis of dissociation process for gas hydrates by molecular dynamics simulation. / Iwai, Yoshio; Nakamura, Hiroki; Arai, Yuki; Shimoyama, Yusuke.

In: Molecular Simulation, Vol. 36, No. 3, 01.03.2010, p. 246-253.

Research output: Contribution to journalArticle

Iwai, Yoshio ; Nakamura, Hiroki ; Arai, Yuki ; Shimoyama, Yusuke. / Analysis of dissociation process for gas hydrates by molecular dynamics simulation. In: Molecular Simulation. 2010 ; Vol. 36, No. 3. pp. 246-253.
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