A molecular dynamics study of liquid methanol with a flexible three-site model

G. Pálinkás, E. Hawlicka, K. Heinzinger

Research output: Contribution to journalArticle

158 Citations (Scopus)

Abstract

A new potential is presented which describes the methanol-methanol interactions on the basis of a flexible three-site model. The intramolecular part of the potential has been derived from spectroscopic data. A molecular dynamics study has been performed with this potential at 286 K. The structural properties of liquid methanol calculated from the simulations are in good agreement with X-ray measurements. The average geometrical arrangement of nearest neighbors and their hydrogen bonding are discussed. The potential describes correctly the gas-liquid frequency shifts of the intramolecular vibrations. Several thermodynamic properties calculated from the simulation compare favorably with experimental results.

Original languageEnglish
Pages (from-to)4334-4341
Number of pages8
JournalJournal of physical chemistry
Volume91
Issue number16
DOIs
Publication statusPublished - Jan 1 1987

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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