A Study of Conformational Equilibria in Chain Molecules. I. Liquid N-Butane

Haruhisa Hayashi, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We have performed molecular dynamics simulations for liquid n-butane 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 only a dihedral angle is taken into account as the internal degree of freedom. The population of gauche conformations with respect to the ideal gas state is found to increase in the liquid state. To investigate how the intermolecular interaction affects the dihedral angle distribution, we also adopt the repulsive LJ potential (RLJ) model. It is found that the nearest neighbor packing of the methyl and/or methylene groups can be approximately represented by using only the repulsive interaction. From the dihedral angle distribution, however, the rate of the shift of RLJ model to gauche is larger than that of LJ model and the attractive force also plays a significant role in the conformational equilibrium.

Original languageEnglish
Pages (from-to)401-415
Number of pages15
JournalMolecular Simulation
Volume9
Issue number6
DOIs
Publication statusPublished - Jan 1993
Externally publishedYes

Keywords

  • Dihedral angle
  • Intermolecular interaction
  • Intramolecular interaction
  • Molecular dynamics simulation
  • n-butane

ASJC Scopus subject areas

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

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