Molecular dynamics simulations of structure-H hydrates formed with methane and 3,3-dimethylpentane or 2,2-dimethylpentane

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Abstract

Molecular dynamics (MD) simulations of structure-H hydrates formed with methane +2,2-dimethylpentane and methane +3,3-dimethylpentane were performed in the NPT ensemble. We obtained the trajectories and the distribution profile of the sites of the dimethylpentane molecules. The results revealed the distinct molecular motions of the two dimethylpentanes in the cages of the hydrates. The dimethylbutane molecules mainly exhibited translational motion, but rotational motions were also observed. Despite the similar molecular structure of the two dimethylpentanes, distinct molecular motions were observed; a greater spacial range of molecular motions was observed with 2,2-dimethylpentane. The difference in the unit cell sizes of the hydrates, which were relevant to the different molecular motions, was also observed.

Original languageEnglish
Pages (from-to)65-69
Number of pages5
JournalMolecular Simulation
Volume33
Issue number1-2
DOIs
Publication statusPublished - 2007 Jan

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Methane
Hydrates
hydrates
Molecular Dynamics Simulation
Molecular dynamics
methane
molecular dynamics
Motion
Computer simulation
Molecules
simulation
Molecular structure
Trajectories
translational motion
Distinct
Cell Size
Cage
molecules
molecular structure
trajectories

Keywords

  • Dimethylpentane
  • Hydrates
  • Methane
  • Molecular dynamics
  • Structure-H
  • Water

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "Molecular dynamics (MD) simulations of structure-H hydrates formed with methane +2,2-dimethylpentane and methane +3,3-dimethylpentane were performed in the NPT ensemble. We obtained the trajectories and the distribution profile of the sites of the dimethylpentane molecules. The results revealed the distinct molecular motions of the two dimethylpentanes in the cages of the hydrates. The dimethylbutane molecules mainly exhibited translational motion, but rotational motions were also observed. Despite the similar molecular structure of the two dimethylpentanes, distinct molecular motions were observed; a greater spacial range of molecular motions was observed with 2,2-dimethylpentane. The difference in the unit cell sizes of the hydrates, which were relevant to the different molecular motions, was also observed.",
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T1 - Molecular dynamics simulations of structure-H hydrates formed with methane and 3,3-dimethylpentane or 2,2-dimethylpentane

AU - Miyoshi, T.

AU - Ohmura, Ryo

AU - Yasuoka, Kenji

PY - 2007/1

Y1 - 2007/1

N2 - Molecular dynamics (MD) simulations of structure-H hydrates formed with methane +2,2-dimethylpentane and methane +3,3-dimethylpentane were performed in the NPT ensemble. We obtained the trajectories and the distribution profile of the sites of the dimethylpentane molecules. The results revealed the distinct molecular motions of the two dimethylpentanes in the cages of the hydrates. The dimethylbutane molecules mainly exhibited translational motion, but rotational motions were also observed. Despite the similar molecular structure of the two dimethylpentanes, distinct molecular motions were observed; a greater spacial range of molecular motions was observed with 2,2-dimethylpentane. The difference in the unit cell sizes of the hydrates, which were relevant to the different molecular motions, was also observed.

AB - Molecular dynamics (MD) simulations of structure-H hydrates formed with methane +2,2-dimethylpentane and methane +3,3-dimethylpentane were performed in the NPT ensemble. We obtained the trajectories and the distribution profile of the sites of the dimethylpentane molecules. The results revealed the distinct molecular motions of the two dimethylpentanes in the cages of the hydrates. The dimethylbutane molecules mainly exhibited translational motion, but rotational motions were also observed. Despite the similar molecular structure of the two dimethylpentanes, distinct molecular motions were observed; a greater spacial range of molecular motions was observed with 2,2-dimethylpentane. The difference in the unit cell sizes of the hydrates, which were relevant to the different molecular motions, was also observed.

KW - Dimethylpentane

KW - Hydrates

KW - Methane

KW - Molecular dynamics

KW - Structure-H

KW - Water

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