Configurational entropy of adsorbed rigid rods: Theory and Monte Carlo simulations

P.M. Centres and A.J. Ramirez-Pastor

Physica A: Statistical Mechanics and its Applications, 2009, vol. 388, issue 10, 2001-2019

Abstract: The configurational entropy of straight rigid rods of length k (k-mers) adsorbed on square, honeycomb, and triangular lattices is studied by combining theory and Monte Carlo (MC) simulations in grand canonical and canonical ensembles. Three theoretical models to treat k-mer adsorption on two-dimensional lattices have been discussed: (i) the Flory–Huggins approximation and its modification to address linear adsorbates; (ii) the well-known Guggenheim–DiMarzio approximation; and (iii) a simple semi-empirical model obtained by combining exact one-dimensional calculations, its extension to higher dimensions and Guggenheim–DiMarzio approach. On the other hand, grand canonical and canonical MC calculations of the configurational entropy were obtained by using a thermodynamic integration technique. In the second case, the method relies upon the definition of an artificial Hamiltonian associated with the system of interest for which the entropy of a reference state can be exactly known. Thermodynamic integration is then applied to calculate the entropy in a given state of the system of interest. Comparisons between MC simulations and theoretical results were used to test the accuracy and reliability of the models studied.

Keywords: Equilibrium thermodynamics and statistical mechanics; Configurational entropy; Lattice-gas models; Multisite-occupancy adsorption; Monte Carlo simulation (search for similar items in EconPapers)
Date: 2009
References: View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:388:y:2009:i:10:p:2001-2019

DOI: 10.1016/j.physa.2009.01.038

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