Aqueous ion transport properties and water reorientation dynamics from ambient to supercritical conditions

Article Abstract:

A semicontinuum hydrodynamic model was used to examine the friction coefficients of ions in water solutions at infinite dilution. Results showed that the bulk solvent reorientation times decrease faster than those for ion-water interactions. Moreover, the local viscosity in the ionic solvation shell is larger than that in the bulk solvent and the relative residual friction increases for all of the ions.

Models, Ionic solutions, Friction, Hydrodynamics

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H2O below 277 K: a novel picture

Article Abstract:

A mesoscopic picture of supercooled water in which the properties of the water are fit into a general scheme applicable to all so-called fragile glass-forming liquids is presented. The phenomenon and implications of the Kauzmann temperature of these liquids above its glass transition at about 136 K are discussed.

Fluid dynamics, Entropy (Physics), Entropy (Thermodynamics), Chemical properties

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A multistate empirical valence bond approach to a polarizable and flexible water model

Article Abstract:

A simple polarizable and flexible water potential called Polarflex was developed using the multistate empirical valence bond (MS-EVB) method. A two-state Polarflex model that is polarizable only in the principal axis direction was shown to give reasonable average properties.

Molecules

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