Molecular dynamics simulation of the orthobaric densities and surface tension of water

Resultado de la investigación: Contribución a una revistaArtículo

527 Citas (Scopus)

Resumen

Molecular dynamics simulations have been performed to study the liquid-vapor equilibrium of water as a function of temperature. The orthobaric densities and the surface tension of water are reported for temperatures from 316 K until 573 K. The extended simple point charge (SPC/E) interaction potential for water molecules is used with full Ewald summation. The normal and tangential components of the pressure tensor were calculated and are presented at 328 K. The nature of the long-range contribution to the surface tension has been studied in detail. At 328 K the calculated surface tension is 66.0±3.0 mN m-1 in comparison with the experimental value of 67 mN m-1. The simulated surface tensions between 316 K and 573 K are in good agreement with experiment. The orthobaric densities are in better agreement with experimental values than those obtained from the Gibbs ensemble calculation for the SPC model of water.

Idioma originalInglés
Páginas (desde-hasta)4574-4583
Número de páginas10
PublicaciónThe Journal of Chemical Physics
Volumen102
N.º11
DOI
EstadoPublicada - 1 ene 1995

Huella dactilar

Surface tension
Molecular dynamics
interfacial tension
molecular dynamics
Water
Computer simulation
water
simulation
Steam
liquid-vapor equilibrium
Phase equilibria
Tensors
tensors
Temperature
Molecules
temperature
molecules
Experiments
interactions

Citar esto

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title = "Molecular dynamics simulation of the orthobaric densities and surface tension of water",
abstract = "Molecular dynamics simulations have been performed to study the liquid-vapor equilibrium of water as a function of temperature. The orthobaric densities and the surface tension of water are reported for temperatures from 316 K until 573 K. The extended simple point charge (SPC/E) interaction potential for water molecules is used with full Ewald summation. The normal and tangential components of the pressure tensor were calculated and are presented at 328 K. The nature of the long-range contribution to the surface tension has been studied in detail. At 328 K the calculated surface tension is 66.0±3.0 mN m-1 in comparison with the experimental value of 67 mN m-1. The simulated surface tensions between 316 K and 573 K are in good agreement with experiment. The orthobaric densities are in better agreement with experimental values than those obtained from the Gibbs ensemble calculation for the SPC model of water.",
author = "{Alejandre Ramirez}, {J. Reyes} and Tildesley, {Dominic J.} and {Chapela Casta{\~n}ares}, {Gustavo Adolfo}",
year = "1995",
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Molecular dynamics simulation of the orthobaric densities and surface tension of water. / Alejandre Ramirez, J. Reyes; Tildesley, Dominic J.; Chapela Castañares, Gustavo Adolfo.

En: The Journal of Chemical Physics, Vol. 102, N.º 11, 01.01.1995, p. 4574-4583.

Resultado de la investigación: Contribución a una revistaArtículo

TY - JOUR

T1 - Molecular dynamics simulation of the orthobaric densities and surface tension of water

AU - Alejandre Ramirez, J. Reyes

AU - Tildesley, Dominic J.

AU - Chapela Castañares, Gustavo Adolfo

PY - 1995/1/1

Y1 - 1995/1/1

N2 - Molecular dynamics simulations have been performed to study the liquid-vapor equilibrium of water as a function of temperature. The orthobaric densities and the surface tension of water are reported for temperatures from 316 K until 573 K. The extended simple point charge (SPC/E) interaction potential for water molecules is used with full Ewald summation. The normal and tangential components of the pressure tensor were calculated and are presented at 328 K. The nature of the long-range contribution to the surface tension has been studied in detail. At 328 K the calculated surface tension is 66.0±3.0 mN m-1 in comparison with the experimental value of 67 mN m-1. The simulated surface tensions between 316 K and 573 K are in good agreement with experiment. The orthobaric densities are in better agreement with experimental values than those obtained from the Gibbs ensemble calculation for the SPC model of water.

AB - Molecular dynamics simulations have been performed to study the liquid-vapor equilibrium of water as a function of temperature. The orthobaric densities and the surface tension of water are reported for temperatures from 316 K until 573 K. The extended simple point charge (SPC/E) interaction potential for water molecules is used with full Ewald summation. The normal and tangential components of the pressure tensor were calculated and are presented at 328 K. The nature of the long-range contribution to the surface tension has been studied in detail. At 328 K the calculated surface tension is 66.0±3.0 mN m-1 in comparison with the experimental value of 67 mN m-1. The simulated surface tensions between 316 K and 573 K are in good agreement with experiment. The orthobaric densities are in better agreement with experimental values than those obtained from the Gibbs ensemble calculation for the SPC model of water.

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