Structure and stability of small TiO2 nanoparticles

Article Abstract:

A computational study that locates the global minima in the potential energy surface of Ti(sub n)O2(sub n) clusters with n= 1-15 is presented. The search procedure does not refer to any of the known TiO2 polymorphs, and is based on a novel combination of simulated annealing and Monte Carlo basin hopping simulations, together with genetic algorithm techniques, with the energy calculated by means of an interatomic potential.

Usage, Titanium dioxide, Thermal properties, Monte Carlo method, Monte Carlo methods, Structure, Nanoparticles

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Suitability of the Kihara potential to predict molecular spectra of linear polyatomic liquids

Article Abstract:

Gibbs ensemble Monte Carlo (GEMC) simulations of linear molecular liquid chlorine and carbon disulfide are performed to determine the vapor-liquid equilibrium (VLE) of these fluids and the corresponding intermolecular potential parameters. The intermolecular potential function considered is the Kihara potential with a point multipole added.

Alkalies and chlorine, Alkalies and Chlorine Manufacturing, Chlorine, Liquified, Analysis, Simulation methods, Simulation, Carbon compounds, Chemical properties, Liquid chlorine

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A coarse-graining approach for the proton complex in protonated aluminosilicates

Article Abstract:

A computational framework for the adsorption of linear alkanes in protonated aluminosilicates is developed and the usefulness of coarse-graining for adsorption studies is demonstrated. The approach gives predictions on adsorption properties with very high accuracy.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Aluminum Silicate, Alkanes, Adsorption, Aluminum silicates, Atomic properties

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