Accommodation of alcohols by the liquid/vapor interface of water: molecular dynamics study

Article Abstract:

Research was conducted to investigate the process by which ethanol, ethylene glycol and water molecules are transported from the vapor phase into bulk water. Molecular dynamics computer simulations, density distribution, orientational distributions, free-energy calculations and nonequilibrium solvation corrections analyses were carried out in the bulk liquid and surface properties. Results indicate that the differences in the activation free energy for solvation between the experiments and simulations were not caused by an inadequate potential model.

Usage, Water, Alcohol, Ethanol, Molecular dynamics, Vapor-liquid equilibrium, Computer simulation, Mass transfer, Glycols, Glycols (Class of compound)

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Embedded diatomics-in-molecules potential energy function for methyl radical and methane on nickel surfaces

Article Abstract:

A study was conducted to characterize a potential energy function for the interaction of H, CH3, and CH4 with crystalline nickel surfaces and the dissociation reaction associated with CH4 on the surfaces. The analytical surface generated experimental measurements of the vibrational frequencies of the adsorbed methyl radical on clean Ni(111). Findings showed that the optimization of the adsorbed molecule significantly changed the energy.

Methane, Nickel, Surfaces (Materials), Radicals (Chemistry), Surfaces (Technology)

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Multidimensional transition state theory and the validity of Grote-Hynes theory

Article Abstract:

Multidimensional transition state theory is used as the basis for an investigation of the Grote-Hynes theory of nonequilibrium solvation effects on reaction kinetics. It has been possible to derive intermediate quantities that give an insight into the ability of Grote-Hynes theory to capture relevant physical features of the reaction dynamics.

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