Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/326074
Type: Artigo
Title: The Uhlenbeck-ford Model: Exact Virial Coefficients And Application As A Reference System In Fluid-phase Free-energy Calculations
The Uhlenbeck-Ford model: exact virial coefficients and application as a reference system in fluid-phase free-energy calculations
Author: Leite, R. P.
Freitas, R.
Azevedo, R.
Koning, M. de
Abstract: The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B-11 through B-13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck-Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy calculations. Published by AIP Publishing.
The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B-11 through B-13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck-Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy calculations.
Subject: Cálculos de energia livre, Termodinâmica, Diagramas de fase
Country: Estados Unidos
Editor: AIP Publishing
Citation: Journal Of Chemical Physics. Amer Inst Physics, v. 145, p. , 2016.
Rights: fechado
Identifier DOI: 10.1063/1.4967775
Address: https://aip.scitation.org/doi/10.1063/1.4967775
Date Issue: 2016
Appears in Collections:IFGW - Artigos e Outros Documentos

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