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Phase transitions and criticality in small systems: Vapor-liquid transition in nanoscale spherical cavities

Article Abstract:

A rigorous approach to the description and molecular simulations of phase transitions and criticality in small confined systems, as illustrated by the example of vapor-liquid transition (capillary condensation) in spherical cavities is presented. The method allows one to define the critical temperature of phase transition, conditions of phase equilibrium, limits of stability of metastable states, and nucleation barriers, which determine hysteretic phase transformations.

Analysis, Phase transformations (Statistical physics), Phase transitions (Physics), Thermodynamics, Holes

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Vapor-to-droplet transition in a Lennard-Jones fluid: Simulation study of nucleation barriers using the ghost field method

Article Abstract:

A comprehensive Monte Carlo (MC) simulation study of the vapor-to-droplet transition in Lennard-Jones fluid confined to a spherical container with repulsive walls is reported, which is a case study system to investigate homogenous nucleation. The application of modified version of the ghost field method is focused which allows the connection of a reference droplet with a reference vapor state.

Fluids, Nucleation, Nucleation (Chemistry)

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Studies of liquid-vapor equilibria, criticality, and spinodal transitions in nanopores by the gauge cell Monte Carlo simulation method

Article Abstract:

The study of liquid-vapor equilibrium, criticality, and spinodal transitions in nanopores using the gauge cell Monte Carlo (GCMC) simulation method is presented. It was found that in the grand canonical Monte Carlo simulations, a notable difference was observed between the spinodals and the limits of stability of the vaporlike and liquidlike states.

Simulation methods, Simulation, Chemical reactions

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