Structure of the liquid-vapor interface of water-methanol mixtures as seen from Monte Carlo simulations

Article Abstract:

Monte Carlo simulation of the vapor-liquid interface of water-methanol mixtures of different compositions, ranging from pure water to pure methanol, was performed on the canonical ensemble at 298K. The analysis of the systems simulated had revealed that the interface is characterized by a double layer structure where methanol is strongly adsorbed at the vapor side of the interface, whereas this adsorption is followed at its liquid side by a depletion layer of methanol of lower concentration than in the bulk liquid phase of the system.

Methanol, Analysis, Water, Vapor-liquid equilibrium, Simulated annealing (Mathematics), Vapour-liquid equilibrium

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Structure of the acetone liquid-vapor interface as seen from Monte Carlo simulations

Article Abstract:

An investigation on the orientational order of the molecules at the liquid-vapor interface of acetone is conducted by computer simulation. The bivariate joint distribution of two independent orientational parameters is determined at different layers of the interface to describe the orientational preferences of the acetone molecules.

Industrial organic chemicals, not elsewhere classified, Acetone

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Investigation of the salting out of methane from aqueous electrolyte solutions using computer simulations

Article Abstract:

The excess chemical potential of methane at infinite dilution in aqueous NaCl solutions which was calculated by Monte Carlo computer simulations to consider salt concentration and ion size effects are reported.

Aqueous solution reactions

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