Water under high pressure

Jeffry D. Madura, Bernard Pettitt, Daniel F. Calef

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

The behaviour of water under high pressure was studied using Monte Carlo NPT simulation methods. The results of the simulations were compared to previous experimental and theoretical works. The TIP4P water model reproduced calculated densities for pressures ranging from 0.1 MPa to 1.0 GPa to within 2 per cent of the experimental densities. The trend of a slight decrease in energy as the pressure increases at constant temperature appears to reproduce experimental findings but is found to be model and method dependent. Hydrogen bond and angular distribution functions analyses were performed in an effort to uncover the structural relaxation mechanism of water at high pressures.

Original languageEnglish (US)
Pages (from-to)325-336
Number of pages12
JournalMolecular Physics
Volume64
Issue number2
DOIs
StatePublished - Jun 10 1988
Externally publishedYes

Fingerprint

Pressure
Water
water
Structural relaxation
Angular distribution
angular distribution
simulation
distribution functions
hydrogen bonds
Distribution functions
trends
Hydrogen
Hydrogen bonds
Temperature
temperature
energy
Monte Carlo simulation

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

Cite this

Water under high pressure. / Madura, Jeffry D.; Pettitt, Bernard; Calef, Daniel F.

In: Molecular Physics, Vol. 64, No. 2, 10.06.1988, p. 325-336.

Research output: Contribution to journalArticle

Madura, JD, Pettitt, B & Calef, DF 1988, 'Water under high pressure', Molecular Physics, vol. 64, no. 2, pp. 325-336. https://doi.org/10.1080/00268978800100253
Madura, Jeffry D. ; Pettitt, Bernard ; Calef, Daniel F. / Water under high pressure. In: Molecular Physics. 1988 ; Vol. 64, No. 2. pp. 325-336.
@article{366aabbe0237443c8f73118e9ee37fa8,
title = "Water under high pressure",
abstract = "The behaviour of water under high pressure was studied using Monte Carlo NPT simulation methods. The results of the simulations were compared to previous experimental and theoretical works. The TIP4P water model reproduced calculated densities for pressures ranging from 0.1 MPa to 1.0 GPa to within 2 per cent of the experimental densities. The trend of a slight decrease in energy as the pressure increases at constant temperature appears to reproduce experimental findings but is found to be model and method dependent. Hydrogen bond and angular distribution functions analyses were performed in an effort to uncover the structural relaxation mechanism of water at high pressures.",
author = "Madura, {Jeffry D.} and Bernard Pettitt and Calef, {Daniel F.}",
year = "1988",
month = "6",
day = "10",
doi = "10.1080/00268978800100253",
language = "English (US)",
volume = "64",
pages = "325--336",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "2",

}

TY - JOUR

T1 - Water under high pressure

AU - Madura, Jeffry D.

AU - Pettitt, Bernard

AU - Calef, Daniel F.

PY - 1988/6/10

Y1 - 1988/6/10

N2 - The behaviour of water under high pressure was studied using Monte Carlo NPT simulation methods. The results of the simulations were compared to previous experimental and theoretical works. The TIP4P water model reproduced calculated densities for pressures ranging from 0.1 MPa to 1.0 GPa to within 2 per cent of the experimental densities. The trend of a slight decrease in energy as the pressure increases at constant temperature appears to reproduce experimental findings but is found to be model and method dependent. Hydrogen bond and angular distribution functions analyses were performed in an effort to uncover the structural relaxation mechanism of water at high pressures.

AB - The behaviour of water under high pressure was studied using Monte Carlo NPT simulation methods. The results of the simulations were compared to previous experimental and theoretical works. The TIP4P water model reproduced calculated densities for pressures ranging from 0.1 MPa to 1.0 GPa to within 2 per cent of the experimental densities. The trend of a slight decrease in energy as the pressure increases at constant temperature appears to reproduce experimental findings but is found to be model and method dependent. Hydrogen bond and angular distribution functions analyses were performed in an effort to uncover the structural relaxation mechanism of water at high pressures.

UR - http://www.scopus.com/inward/record.url?scp=34248165547&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34248165547&partnerID=8YFLogxK

U2 - 10.1080/00268978800100253

DO - 10.1080/00268978800100253

M3 - Article

VL - 64

SP - 325

EP - 336

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 2

ER -