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Vapor–liquid equilibrium simulations of the SCPDP model of water by J.L. Rivera; M. Predota; A.A. Chialvo; P.T. Cummings is a Physics and Astronomy article available to read on EtoBox.

What is Vapor–liquid equilibrium simulations of the SCPDP model of water about?

Molecular simulations were carried out using the self-consistent point dipole polarizability model (SCPDP) of water in the region of vapor-liquid equilibrium. The methods of isothermal-isochoric molecular dynamics (NVT-MD) and Gibbs ensemble Monte Carlo (GEMC) were employed to calculate orthobaric densities and vapor pressures; NVT-MD also yields surface tensions and interface thickness. Agreement was found between the two methods, particularly at lower temperatures, but compared with experimental results, this model over-predicts vapor pressures and densities, and under-predicts the liquid density, surface tension, and interface thickness. The interface thickness predicted by the SCPDP model showed better agreement with experimental results than a simpler extended point charge model (SPC/E).

Who reads Vapor–liquid equilibrium simulations of the SCPDP model of water?

Author

J.L. Rivera; M. Predota; A.A. Chialvo; P.T. Cummings

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2002

Language

EN

Field

Physics and Astronomy (Physical Sciences)