Highlights•Simulations with the kinetic Monte Carlo in an elongated cell with external
potential.•The liquid–solid van der Waals loop disappears in a large simulation …

A general methodology for determining the thermodynamic characteristics of orientationally
ordered rigid crystals is presented. The basic problem here is associated with a very small …

A field-supported multiphase kinetic Monte Carlo method previously applied to self-
assembled trimesic acid molecular layers [Ustinov et al., Phys. Chem. Chem. Phys. 24 …

This study presents a method of external fields to determine thermodynamic characteristics
of rigid crystalline phases in the framework of a kinetic Monte Carlo algorithm. The method is …

Self-assembled monolayers (SAMs) on solid surfaces represent a rapidly developed class of
non-autonomous phases widely used in organic electronics, sensors, catalysis, and other …

Hydrogen adsorption by microporous carbon materials attracts much attention for the past
few decades, which has been stimulated by growing interest in hydrogen storage …

In this paper, we investigated the lateral interactions of ammonia molecules on the V3C2
surface using the methods of the density functional theory. The calculations were carried out …

The interplay between curvature, confinement and ordering on curved manifolds, with
anisotropic interactions between building blocks, takes a central role in many fields of …

ADVANCES IN MODELING GAS ADSORPTION IN POROUS MATERIALS FOR THE
CHARACTERIZATION APPLICATIONS by Max A. Maximov The dis Page 1 ABSTRACT …

In this paper, we report a simulation study of the effect of the herringbone orientational
phase transition on the isosteric heat of adsorption and the heat capacity of the nitrogen …