Stability analysis for binary sII hydrogen-promoter hydrates by molecular dynamics simulation

Yoshio Iwai, Ryuta Aokawa

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Molecular dynamics simulation was applied for the binary sII hydrogen-promoter hydrates to search the potential promoters to stabilise the hydrogen hydrates. The simulations were performed at 10.1 MPa. The simulation temperature was maintained at 260 K for 100 ps, and then it was increased at the rate of 0.1 TK/s. The cell volumes of the hydrates slowly increased with increasing temperature, and then the cell volumes rapidly increased. The temperature at which the cell volumes rapidly increased is identified as the simulated collapse temperature. The promoter which gives high simulated collapse temperature is judged to stabilise the hydrates. The simulated collapse temperature of the hydrate filled with cyclobutane is the highest among the promoters studied in this work.

Original languageEnglish
Pages (from-to)735-740
Number of pages6
JournalMolecular Simulation
Volume41
Issue number9
DOIs
Publication statusPublished - Jun 13 2015

Fingerprint

Hydrates
Promoter
hydrates
Molecular Dynamics Simulation
Hydrogen
Molecular dynamics
Stability Analysis
Binary
molecular dynamics
Computer simulation
hydrogen
simulation
Temperature
temperature
Cell
cells
Cyclobutanes
cyclobutane
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

Stability analysis for binary sII hydrogen-promoter hydrates by molecular dynamics simulation. / Iwai, Yoshio; Aokawa, Ryuta.

In: Molecular Simulation, Vol. 41, No. 9, 13.06.2015, p. 735-740.

Research output: Contribution to journalArticle

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