A critical analysis of methods of calculation of a potential in simulated polar liquids: strong arguments in favor of "molecule-based" summation and of vacuum boundary conditions in Ewald summation

Article Abstract:

Several methods of calculation of the electrostatic potential inside a polar liquid are discussed and arguments in favor of molecule based summation and of vacuum boundary conditions in Ewald summation are presented.

Electrostatics, Boundary value problems

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Vapor-liquid equilibrium and critical line of the CO2 + Xe system. Critical behavior of CO2 + Xe versus CO2 + n-alkanes

Article Abstract:

It has been possible to use an acoustic technique to assess the binary critical behaviour of the system CO2 + Xe. The critical p-T line shows a temperature minimum, indicating the existence of a positive azetrope.

Vapor-liquid equilibrium

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Simple model for semipermeable membrane: Donnan equilibrium

Article Abstract:

A model for macroions in an electrolyte solution, confined by a semipermeable membrane is discussed. This discussion is focused on the adsorption of macroions on the membrane surface and on the osmotic pressure.

Membranes (Biology), Electrolyte solutions, Adsorption, Chemical properties, Atomic properties

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