Vibrational spectra of deuterated methane and water molecules in structure i clathrate hydrate from ab initio MD simulation

Masaki Hiratsuka, Ryo Ohmura, Amadeu K. Sum, Kenji Yasuoka

Research output: Contribution to journalArticle

Abstract

The deuteration of the lattice molecules in clathrate hydrates is a widely used experimental technique to clearly separate the vibrational modes. However, the effect of the deuteration on the vibrational spectra and molecular motions is not fully understood. Since the guest-host coupling may change the vibrational spectra, a detailed analysis of the vibrational spectra of deuterated clathrate hydrate is significant in the understanding of the mechanism of the vibrational shift. In this study, the vibrational spectra of the deuterated methane hydrates were calculated by ab initio molecular dynamics simulation. The intramolecular vibrational frequency of the methane in D<inf>2</inf>O lattice and deuterated methane in H<inf>2</inf>O lattice was calculated and compared with the pure methane hydrate. The bending, rocking and overtone of the bending mode was also reported. The effect of coupling of the rattling motions of guest and host molecules on the vibrational spectra was revealed.

Original languageEnglish
Pages (from-to)813-817
Number of pages5
JournalMolecular Simulation
Volume41
Issue number10-12
DOIs
Publication statusPublished - 2015 Aug 13

Fingerprint

MD Simulation
clathrates
Methane
Vibrational spectra
Hydrates
hydrates
vibrational spectra
methane
Molecules
Water
water
molecules
simulation
Motion
Molecular Dynamics Simulation
vibration mode
Molecular dynamics
molecular dynamics
harmonics
shift

Keywords

  • ab initio calculation
  • clathrate hydrates
  • molecular dynamics
  • molecular vibration

ASJC Scopus subject areas

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

Cite this

Vibrational spectra of deuterated methane and water molecules in structure i clathrate hydrate from ab initio MD simulation. / Hiratsuka, Masaki; Ohmura, Ryo; Sum, Amadeu K.; Yasuoka, Kenji.

In: Molecular Simulation, Vol. 41, No. 10-12, 13.08.2015, p. 813-817.

Research output: Contribution to journalArticle

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