DOI: 10.1063/1.1940033. From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model

From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model

10.1063/1.1940033

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Water exhibits many unusual properties that are essential for the existence of life. Water completely changes its character from ambient to supercritical conditions in a way that makes it possible to sustain life at extreme conditions, leading to conjectures that life may have originated in deep-sea vents. Molecular simulation can be very useful in exploring biological and chemical systems, particularly at extreme conditions for which experiments are either difficult or impossible; however this scenario entails an accurate molecular model for water applicable over a wide range of state conditions. Here, we present a Gaussian charge polarizable model (GCPM) based on the model developed earlier by Chialvo and Cummings [Fluid Phase Equilib. 150, 73 (1998)] which is, to our knowledge, the first that satisfies the water monomer and dimer properties, and simultaneously yields very accurate predictions of dielectric, structural, vapor-liquid equilibria, and transport properties, over the entire fluid range. This model would be appropriate for simulating biological and chemical systems at both ambient and extreme conditions. The particularity of the GCPM model is the use of Gaussian distributions instead of points to represent the partial charges on the water molecules. These charge distributions combined with a dipole polarizability and a Buckingham exp-6 potential are found to play a crucial role for the successful and simultaneous predictions of a variety of water properties. This work not only aims at presenting an accurate model for water, but also at proposing strategies to develop classical accurate models for the predictions of structural, dynamic, and thermodynamic properties.

Bibliography

Paricaud, P., PÅedota, M., Chialvo, A. A., & Cummings, P. T. (2005). From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model. The Journal of Chemical Physics, 122(24).

Authors 4

Patrice Paricaud (first)
Milan Předota (additional)
Ariel A. Chialvo (additional)
Peter T. Cummings (additional)

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Dates

Type	When
Created	20 years, 1 month ago (July 5, 2005, 6 p.m.)
Deposited	2 years, 1 month ago (July 30, 2023, 10:30 p.m.)
Indexed	1 month ago (July 30, 2025, 6:44 a.m.)
Issued	20 years, 2 months ago (June 22, 2005)
Published	20 years, 2 months ago (June 22, 2005)
Published Online	20 years, 1 month ago (July 6, 2005)
Published Print	20 years, 2 months ago (June 22, 2005)

Funders 0

None

BibTeX

@article{Paricaud_2005, title={From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1940033}, DOI={10.1063/1.1940033}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Paricaud, Patrice and Předota, Milan and Chialvo, Ariel A. and Cummings, Peter T.}, year={2005}, month=jun }

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