Lattice-gas Monte Carlo study of adsorption in pores

TL;DR

This study uses lattice-gas Monte Carlo simulations to analyze adsorption behaviors in cylindrical pores, revealing quasi-transitions at low temperatures and comparing simulation results with mean-field theory predictions.

Contribution

It introduces a lattice gas model with axial and shell sites for adsorption in cylindrical pores and evaluates it through Monte Carlo simulations, providing insights into phase transitions.

Findings

Identification of quasi-transitions at low temperatures.

Comparison of Monte Carlo results with mean-field theory.

Insights into heat capacity and adsorption isotherms.

Abstract

A lattice gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of site: (a line of) ``axial'' sites and surrounding ``cylindrical shell'' sites, in ratio 1:7. The adsorption isotherms are calculated in either the grand canonical or canonical ensembles. At low temperature, there occur quasi-transitions that would be genuine thermodynamic transitions in mean-field theory. Comparison between the exact and mean-field theory results for the heat capacity and adsorption isotherms are provided.