Monte Carlo simulation of Hard-, Square-Well, and Square-Shoulder Disks in narrow channels

TL;DR

This paper uses Monte Carlo simulations to analyze the thermodynamic and structural properties of various disk models in narrow channels, comparing results with existing semi-analytic solutions to evaluate their accuracy beyond ideal conditions.

Contribution

It provides a comprehensive simulation study of different disk interactions in confined geometries and assesses the applicability of semi-analytic solutions outside ideal single-file conditions.

Findings

Monte Carlo results match semi-analytic solutions in single-file regimes.

Structural properties vary with interaction types and confinement.

Semi-analytic solutions approximate well but have limitations outside ideal conditions.

Abstract

We perform Monte Carlo simulation of the thermodynamic and structural properties of Hard-, Square-Well, and Square-Shoulder Disks in narrow channels. For the thermodynamics we study the internal energy per particle and the longitudinal and transverse compressibility factor. For the structure we study the Transverse Density and Density of Pairs Profiles, the Radial Distribution Function and Longitudinal Distribution Function, and the (static) Longitudinal Structure Factor. We compare our results with a recent exact semi-analytic solution found by Montero and Santos for the single file formation and first nearest neighbor fluid and explore how their solution performs when these conditions are not fulfilled making it just an approximation.