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

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.
Type de document :
Article dans une revue
Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, The Royal Society of Chemistry, 2005, 122 (24), pp.244511. 〈10.1063/1.1940033〉
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https://hal.archives-ouvertes.fr/hal-01153443
Contributeur : Patrice Paricaud <>
Soumis le : mardi 19 mai 2015 - 17:39:10
Dernière modification le : jeudi 16 novembre 2017 - 17:14:19

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Patrice Paricaud, Milan Předota, Ariel A. Chialvo, Peter T. Cummings. From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, The Royal Society of Chemistry, 2005, 122 (24), pp.244511. 〈10.1063/1.1940033〉. 〈hal-01153443〉

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