Molecular dynamics study of high-density liquid water using a modified central-force potential

G. Jancsó, P. Bopp, K. Heinzinger

Research output: Contribution to journalArticle

104 Citations (Scopus)

Abstract

Molecular dynamics simulations of liquid water at densities of 0.9718 and 1.346 g/cm3, and at temperatures of 63 and 77°C have been performed employing a modified version of the central-force model of water. The structural changes observed are in reasonably good agreement with recent high-pressure neutron scattering studies. The self-diffusion coefficient has been found to decrease by ≈ 35% on compression. The OH stretching frequency underwent a shift of 10 cm-1 in the direction of lower frequencies and was accompanied by an increase in the average OH bond length.

Original languageEnglish
Pages (from-to)377-387
Number of pages11
JournalChemical Physics
Volume85
Issue number3
DOIs
Publication statusPublished - Apr 15 1984

Fingerprint

Molecular dynamics
molecular dynamics
Water
Liquids
Bond length
liquids
Neutron scattering
water
Stretching
neutron scattering
Compaction
diffusion coefficient
low frequencies
shift
Computer simulation
simulation
Temperature
temperature
Direction compound

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics study of high-density liquid water using a modified central-force potential. / Jancsó, G.; Bopp, P.; Heinzinger, K.

In: Chemical Physics, Vol. 85, No. 3, 15.04.1984, p. 377-387.

Research output: Contribution to journalArticle

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