Exclusion statistics and thermodynamics of a straight k-mers lattice-gas: Analytical approximation and Monte Carlo simulations

J. J. Riccardo; E. E. Vogel; P. M. Pasinetti; J. L. Riccardo; A. J. Ramirez-Pastor

doi:10.1016/j.physa.2023.128715

Exclusion statistics and thermodynamics of a straight k-mers lattice-gas: Analytical approximation and Monte Carlo simulations

J. J. Riccardo
, E. E. Vogel
, P. M. Pasinetti
, J. L. Riccardo
, A. J. Ramirez-Pastor

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Thermodynamics of straight k-mers gas on the square lattice is addressed from its relation to state exclusion statistics through a new analytical approximation along with a detailed MC analysis. Multiple state exclusion arising as consequence of the spatial correlation between particle states is described through exclusion spectrum functions and related to the thermodynamic potentials. An effective lattice analytical approximation is introduced through configurational mapping and applied to dimers (k=2) and trimers (k=3). Simple closed analytical forms for the coverage dependence of multiple state exclusion probabilities and chemical potential are obtained. Remarkable agreement with fast relaxation MC simulations carried out in this work is already found for the lowest degree of approximation.

Original language	English
Article number	128715
Journal	Physica A: Statistical Mechanics and its Applications
Volume	618
DOIs	https://doi.org/10.1016/j.physa.2023.128715
State	Published - 15 May 2023
Externally published	Yes

Keywords

Equilibrium thermodynamics and statistical mechanics
Exclusion statistics
Lattice gases
Monte Carlo simulations
Multisite occupancy adsorption
Statistical mechanics of model systems

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10.1016/j.physa.2023.128715

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title = "Exclusion statistics and thermodynamics of a straight k-mers lattice-gas: Analytical approximation and Monte Carlo simulations",

abstract = "Thermodynamics of straight k-mers gas on the square lattice is addressed from its relation to state exclusion statistics through a new analytical approximation along with a detailed MC analysis. Multiple state exclusion arising as consequence of the spatial correlation between particle states is described through exclusion spectrum functions and related to the thermodynamic potentials. An effective lattice analytical approximation is introduced through configurational mapping and applied to dimers (k=2) and trimers (k=3). Simple closed analytical forms for the coverage dependence of multiple state exclusion probabilities and chemical potential are obtained. Remarkable agreement with fast relaxation MC simulations carried out in this work is already found for the lowest degree of approximation.",

keywords = "Equilibrium thermodynamics and statistical mechanics, Exclusion statistics, Lattice gases, Monte Carlo simulations, Multisite occupancy adsorption, Statistical mechanics of model systems",

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doi = "10.1016/j.physa.2023.128715",

language = "English",

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TY - JOUR

T1 - Exclusion statistics and thermodynamics of a straight k-mers lattice-gas

T2 - Analytical approximation and Monte Carlo simulations

AU - Riccardo, J. J.

AU - Vogel, E. E.

AU - Pasinetti, P. M.

AU - Riccardo, J. L.

AU - Ramirez-Pastor, A. J.

PY - 2023/5/15

Y1 - 2023/5/15

N2 - Thermodynamics of straight k-mers gas on the square lattice is addressed from its relation to state exclusion statistics through a new analytical approximation along with a detailed MC analysis. Multiple state exclusion arising as consequence of the spatial correlation between particle states is described through exclusion spectrum functions and related to the thermodynamic potentials. An effective lattice analytical approximation is introduced through configurational mapping and applied to dimers (k=2) and trimers (k=3). Simple closed analytical forms for the coverage dependence of multiple state exclusion probabilities and chemical potential are obtained. Remarkable agreement with fast relaxation MC simulations carried out in this work is already found for the lowest degree of approximation.

AB - Thermodynamics of straight k-mers gas on the square lattice is addressed from its relation to state exclusion statistics through a new analytical approximation along with a detailed MC analysis. Multiple state exclusion arising as consequence of the spatial correlation between particle states is described through exclusion spectrum functions and related to the thermodynamic potentials. An effective lattice analytical approximation is introduced through configurational mapping and applied to dimers (k=2) and trimers (k=3). Simple closed analytical forms for the coverage dependence of multiple state exclusion probabilities and chemical potential are obtained. Remarkable agreement with fast relaxation MC simulations carried out in this work is already found for the lowest degree of approximation.

KW - Equilibrium thermodynamics and statistical mechanics

KW - Exclusion statistics

KW - Lattice gases

KW - Monte Carlo simulations

KW - Multisite occupancy adsorption

KW - Statistical mechanics of model systems

UR - https://www.scopus.com/pages/publications/85151291862

U2 - 10.1016/j.physa.2023.128715

DO - 10.1016/j.physa.2023.128715

M3 - Article

AN - SCOPUS:85151291862

SN - 0378-4371

VL - 618

JO - Physica A: Statistical Mechanics and its Applications

JF - Physica A: Statistical Mechanics and its Applications

M1 - 128715

ER -

Exclusion statistics and thermodynamics of a straight k-mers lattice-gas: Analytical approximation and Monte Carlo simulations

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