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

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

doi:10.1016/S0896-8446(97)00006-5

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

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

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

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 language	English (US)
Pages (from-to)	119-125
Number of pages	7
Journal	Journal of Supercritical Fluids
Volume	10
Issue number	2
DOIs	https://doi.org/10.1016/S0896-8446(97)00006-5
State	Published - Jun 13 1997

All Science Journal Classification (ASJC) codes

General Chemical Engineering
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0896-8446(97)00006-5

Cite this

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

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.",

author = "Mizan, {Tahmid I.} and Savage, {Phillip E.} and Ziff, {Robert M.}",

note = "Funding Information: The Office of the Vice-President for Research and the Horace H. Rackham School of Graduate Studies, University of Michigan, are gratefully acknowledged for partial support of this work through the Research Partnership Program.",

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T1 - Critical point and coexistence curve for a flexible, simple point-charge water model

AU - Mizan, Tahmid I.

AU - Savage, Phillip E.

AU - Ziff, Robert M.

N1 - Funding Information: The Office of the Vice-President for Research and the Horace H. Rackham School of Graduate Studies, University of Michigan, are gratefully acknowledged for partial support of this work through the Research Partnership Program.

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Y1 - 1997/6/13

N2 - 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.

AB - 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

Abstract

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