Molecular dynamics of flexible molecules: torsional motions of n-butane and ethylene glycol

H. Hayashi, Hideki Tanaka, K. Nakanishi

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Molecular dynamics simulations have been performed for liquid n-butane and ethylene glycol (1,2-ethanediol; EG) in order to understand liquid structures in terms of both inter- and intra-molecular interactions. Each n-butane molecule consists of four sites interacting with LJ potential, and with only one dihedral angle potential, while each EG molecule has six sites interacting through LJ and coulomb potentials together with three dihedral angle potentials. The flexible molecule has the tendency to be folded more intensely in the liquid state than that in the gas phase. Comparing aqueous solution of EG with Xe solution and gaseous state of EG, it is found that EG molecules more strongly favor the folded form by intramolecular interactions, especially by intramolecular hydrogen bond.

Original languageEnglish
Pages (from-to)421-430
Number of pages10
JournalFluid Phase Equilibria
Volume104
Issue numberC
DOIs
Publication statusPublished - Mar 1 1995
Externally publishedYes

Fingerprint

Ethylene Glycol
Butane
butanes
Ethylene glycol
Molecular dynamics
glycols
ethylene
molecular dynamics
Molecules
Dihedral angle
dihedral angle
molecules
Liquids
liquids
Molecular interactions
Coulomb potential
molecular interactions
Hydrogen bonds
tendencies
Gases

Keywords

  • computer simulation
  • dihedral angle
  • ethylene glycol
  • n-butane

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)
  • Fluid Flow and Transfer Processes

Cite this

Molecular dynamics of flexible molecules : torsional motions of n-butane and ethylene glycol. / Hayashi, H.; Tanaka, Hideki; Nakanishi, K.

In: Fluid Phase Equilibria, Vol. 104, No. C, 01.03.1995, p. 421-430.

Research output: Contribution to journalArticle

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