Full configuration interaction computer simulation study of the thermodynamic and kinetic stability of hydrated dielectrons

Article Abstract:

The hydrated electron is a unique solvent-supported state comprised of an excess electron that is confined to a cavity by the surrounding water. Theoretical studies suggest that two-electron solvent-supported states could be formed while the simulations indicate that two excess electrons could pair up and occupy a single cavity, forming a hydrated dielectron.

Science & research, Research, Electrons, Chemical thermodynamics

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Computer simulation of methane hydrate cage occupancy

Article Abstract:

Grand canonical Monte Carlo simulations are used to investigate the dependence of clathrate cage occupancy upon temperature and pressure. The hydrogen-bonded clathrate network has allowed the water molecules to move and rotate and a more idealized rigid structural model based on the van der Waals-Platteeuw theory is used for comparison.

Usage, Methane, Clathrate compounds, Monte Carlo method, Monte Carlo methods, Chemical properties

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Direct calculation of the crystal-melt interfacial free energy via molecular dynamics computer simulation

Article Abstract:

A method for calculating, for a model atomic or molecular system, the crystal-melt interfacial free energy via computer simulation is developed. It is observed that the cleaving wall method is of sufficient precision to obtain estimates of both the magnitude and anisotropy of the interfacial free energy for the systems studied.

Anisotropy, Molecular dynamics

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