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

H. Hayashi, H. Tanaka, K. Nakanishi

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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
Issue numberC
Publication statusPublished - Mar 1 1995
Externally publishedYes


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

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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