Joint density-functional theory: Ab initio study of Cr(sub 2)O(sub 3) surface chemistry in solution

Article Abstract:

A novel approach of using a joint density-functional theory to treat an ab initio electronic structure calculation in the presence of a liquid solvent such as water is presented. The resulting approach is the first ab initio approach for the treatment of the interaction of complex surfaces with chemical species in the presence of a molecular environment to treat that environment rigorously in terms of a continuum.

Density functionals, Density functional theory, Atomic properties

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Improved evaluation of liquid densities using van der Waals molecular models

Article Abstract:

A new approach is developed to estimate molar volumes and densities of liquids in ambient conditions from van der Waals models by taking advantage of the correlation between the intermolecular volume and the atomic contributions to the molecular surface area. The present approach might not correct the deficiencies of group contribution methods, but it provides a natural method to introduce temperature effects.

Thermal properties, Van der Waals forces

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Adsorption of microstructured particles at liquid-liquid interfaces

Article Abstract:

The interfacial energy of the liquid-liquid interface adsorbing a spherical particle with a microstructured surface is calculated and the effect of the microstructured rough surface on the interfacial energy is studied. The results have demonstrated that the particle shape and the partial modification of the particle surface are the most effective factors for controlling the adsorbing state of the particle.

Microstructure, Microstructures

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