Capillary condensation in a geometrically and a chemically heterogeneous pore: A molecular simulation study

Article Abstract:

A computer simulation study is carried out, using an extended Gibbs ensemble Monte Carlo technique, to examine the influence of so-called geometric and chemical disorder on the thermodynamics behavior of simple fluids confined in porous media. It is concluded that the geometrical disorder has almost no influence on the thermodynamics of the confined fluid, whereas the chemical disorder strongly modifies its adsorption properties.

Computer simulation, Computer-generated environments

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Grand potential, Helmholtz free energy, and entropy calculation in heterogeneous cylindrical pores by the grand canonical Monte Carlo simulation method

Article Abstract:

The study aims on the grand Monte Carlo simulation that concentrates on the adsorption of a simple Lennard-Jones fluid in three porous substrates, to compare the effect of purely geometric heterogeneity as opposed to purely chemical heterogeneity. It concluded that a purely geometric deformation of the external potential does not affect the thermodynamics characteristics of the confined fluid.

Substrates

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Thermodynamic characterization of fluids confined in heterogeneous pores by Monte Carlo simulations in the grand canonical and the isobaric-isothermal ensembles

Article Abstract:

A study was conducted to show the how isobaric-isothermal NPT can be used to considerably accelerate the thermodynamic study of confined fluids. This study has shown that the introduction of a simple chemical heterogeneity strongly affects the thermodynamic behavior of a fluid.

Fluids

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