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

E. Hawlicka, G. Pálinkás, K. Heinzinger

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

The flexible six-site model employed in the simulation of liquid methanol at 295 K is an extension of the three-site model reported recently. The distinct total pair correlation function is found to be in good agreement with neutron diffraction studies. The ten partial correlation functions which form the contributions of the various atom-atom interactions to the total are also reported. Several thermodynamic properties compare favorably with experimental results after quantum corrections have been applied.

Original languageEnglish
Pages (from-to)255-259
Number of pages5
JournalChemical Physics Letters
Volume154
Issue number3
DOIs
Publication statusPublished - Jan 20 1989

Fingerprint

Methanol
Molecular dynamics
methyl alcohol
molecular dynamics
Atoms
Liquids
Neutron diffraction
liquids
atoms
neutron diffraction
Thermodynamic properties
thermodynamic properties
simulation
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

A molecular dynamics study of liquid methanol with a flexible six-site model. / Hawlicka, E.; Pálinkás, G.; Heinzinger, K.

In: Chemical Physics Letters, Vol. 154, No. 3, 20.01.1989, p. 255-259.

Research output: Contribution to journalArticle

@article{d8399442e81244b3a2d3a8720381ac1e,
title = "A molecular dynamics study of liquid methanol with a flexible six-site model",
abstract = "The flexible six-site model employed in the simulation of liquid methanol at 295 K is an extension of the three-site model reported recently. The distinct total pair correlation function is found to be in good agreement with neutron diffraction studies. The ten partial correlation functions which form the contributions of the various atom-atom interactions to the total are also reported. Several thermodynamic properties compare favorably with experimental results after quantum corrections have been applied.",
author = "E. Hawlicka and G. P{\'a}link{\'a}s and K. Heinzinger",
year = "1989",
month = "1",
day = "20",
doi = "10.1016/0009-2614(89)87459-7",
language = "English",
volume = "154",
pages = "255--259",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - A molecular dynamics study of liquid methanol with a flexible six-site model

AU - Hawlicka, E.

AU - Pálinkás, G.

AU - Heinzinger, K.

PY - 1989/1/20

Y1 - 1989/1/20

N2 - The flexible six-site model employed in the simulation of liquid methanol at 295 K is an extension of the three-site model reported recently. The distinct total pair correlation function is found to be in good agreement with neutron diffraction studies. The ten partial correlation functions which form the contributions of the various atom-atom interactions to the total are also reported. Several thermodynamic properties compare favorably with experimental results after quantum corrections have been applied.

AB - The flexible six-site model employed in the simulation of liquid methanol at 295 K is an extension of the three-site model reported recently. The distinct total pair correlation function is found to be in good agreement with neutron diffraction studies. The ten partial correlation functions which form the contributions of the various atom-atom interactions to the total are also reported. Several thermodynamic properties compare favorably with experimental results after quantum corrections have been applied.

UR - http://www.scopus.com/inward/record.url?scp=0001581481&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001581481&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(89)87459-7

DO - 10.1016/0009-2614(89)87459-7

M3 - Article

AN - SCOPUS:0001581481

VL - 154

SP - 255

EP - 259

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3

ER -