Thermodynamic properties of rod-like chains: entropic sampling simulations

TL;DR

This paper uses entropic sampling simulations to analyze the thermodynamic properties of a one-dimensional three-state chain model, confirming analytical solutions and exploring energy, density, and specific heat behaviors.

Contribution

It introduces entropic sampling methods to validate exact thermodynamic solutions for a three-state chain model with rod-like dimers.

Findings

Analytical and simulation results agree on thermodynamic quantities.

Internal energy, dimer density, and specific heat are characterized across temperatures.

The model provides insights into entropic effects in rod-like chain systems.

Abstract

In this work we apply entropic sampling simulations to a three-state model which has exact solutions in the microcanonical and grand-canonical ensembles. We consider $N$ chains placed on an unidimensional lattice, such that each site may assume one of three-states: empty (state 1), with a single molecule energetically null (state 2), and with a single molecule with energy $\varepsilon$ (state 3). Each molecule, which we will treat here as dimers, consists of two monomers connected one to each other by a rod. The thermodynamic properties, such as internal energy, densities of dimers and specific heat were obtained as functions of temperature where the analytic results in the micro-canonical and grand-canonical ensembles were successfully confirmed by the entropic sampling simulations.