Recent advances in clathrate hydrates research using molecular simulations

Daisuke Yuhara, Masaki Hiratsuka, Kenji Yasuoka

Research output: Contribution to journalArticle

Abstract

The thermodynamic and kinetic properties of clathrate hydrates have been studied for scientific interest and various potential industrial applications. This article highlights recent advances in the hydrate researches using molecular simulations with a focus on formation processes and thermodynamic properties. Subsets of molecular simulations, Molecular Dynamics (MD), Monte Carlo (MC) and ab initio MD simulations have been applied to hydrate systems and provide the fundamental insights at molecular level.

Original languageEnglish
Pages (from-to)102-112
Number of pages11
JournalReview of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu
Volume28
Issue number2
DOIs
Publication statusPublished - 2018 Jan 1

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clathrates
Hydrates
hydrates
Molecular dynamics
thermodynamic properties
molecular dynamics
simulation
set theory
Industrial applications
Thermodynamic properties
Thermodynamics
Kinetics
Computer simulation
kinetics

Keywords

  • Clathrate hydrates
  • Crystal growth
  • Molecular simulations
  • Nucleation
  • Phase equilibrium
  • Vibrational spectroscopy

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Recent advances in clathrate hydrates research using molecular simulations. / Yuhara, Daisuke; Hiratsuka, Masaki; Yasuoka, Kenji.

In: Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu, Vol. 28, No. 2, 01.01.2018, p. 102-112.

Research output: Contribution to journalArticle

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