Critical point and coexistence curve for a flexible, simple point-charge water model

Tahmid I. Mizan, Phillip E. Savage, Robert M. Ziff

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The pressure of simulated water was determined at 130 state points spanning a wide range of densities (15-773 kg m-3) and temperatures (473-1073 K) from molecular dynamics simulations using a flexible, simple point-charge water model. These data were fitted to an equation of state, which was then used to determine the coexistence curve using the double tangent construction. The calculated critical temperature and density for this water model were 604.3 K and 269.4 kg m-3, as compared to 647.1 K and 322 kg m-3 for real water. Properties calculated from molecular simulations using this water model can now be compared with the properties for real water at the same reduced conditions.

Original languageEnglish (US)
Pages (from-to)119-125
Number of pages7
JournalJournal of Supercritical Fluids
Volume10
Issue number2
DOIs
StatePublished - Jun 13 1997

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critical point
Water
curves
water
tangents
Equations of state
Molecular dynamics
critical temperature
equations of state
simulation
molecular dynamics
Temperature
Computer simulation
temperature

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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abstract = "The pressure of simulated water was determined at 130 state points spanning a wide range of densities (15-773 kg m-3) and temperatures (473-1073 K) from molecular dynamics simulations using a flexible, simple point-charge water model. These data were fitted to an equation of state, which was then used to determine the coexistence curve using the double tangent construction. The calculated critical temperature and density for this water model were 604.3 K and 269.4 kg m-3, as compared to 647.1 K and 322 kg m-3 for real water. Properties calculated from molecular simulations using this water model can now be compared with the properties for real water at the same reduced conditions.",
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Critical point and coexistence curve for a flexible, simple point-charge water model. / Mizan, Tahmid I.; Savage, Phillip E.; Ziff, Robert M.

In: Journal of Supercritical Fluids, Vol. 10, No. 2, 13.06.1997, p. 119-125.

Research output: Contribution to journalArticle

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