Values of the fifth virial coefficient, compressibility factors, and fluid-fluid coexistence curves of binary asymmetric nonadditive mixtures of hard disks are reported. The former correspond to a wide range of size ratios and positive nonadditivities and have been obtained through a standard Monte Carlo method for the computation of the corresponding cluster integrals. The compressibility factors as functions of density, derived from canonical Monte Carlo simulations, have been obtained for two values of the size ratio (q = 0.4 and q = 0.5), a value of the nonadditivity parameter (Δ = 0.3), and five values of the mole fraction of the species with the biggest diameter (x1 = 0.1, 0.3, 0.5, 0.7, and 0.9). Some points of the coexistence line relative to the fluid-fluid phase transition for the same values of the size ratios and nonadditivity parameter have been obtained from Gibbs ensemble Monte Carlo simulations. A comparison is made between the numerical results and those that follow from some theoretical equations of state.

Virial coefficients, equation of state, and demixing of binary asymmetric nonadditive hard-disk mixtures

Fiumara G.
Primo
;
Pellicane G.;Santos A.;
2017-01-01

Abstract

Values of the fifth virial coefficient, compressibility factors, and fluid-fluid coexistence curves of binary asymmetric nonadditive mixtures of hard disks are reported. The former correspond to a wide range of size ratios and positive nonadditivities and have been obtained through a standard Monte Carlo method for the computation of the corresponding cluster integrals. The compressibility factors as functions of density, derived from canonical Monte Carlo simulations, have been obtained for two values of the size ratio (q = 0.4 and q = 0.5), a value of the nonadditivity parameter (Δ = 0.3), and five values of the mole fraction of the species with the biggest diameter (x1 = 0.1, 0.3, 0.5, 0.7, and 0.9). Some points of the coexistence line relative to the fluid-fluid phase transition for the same values of the size ratios and nonadditivity parameter have been obtained from Gibbs ensemble Monte Carlo simulations. A comparison is made between the numerical results and those that follow from some theoretical equations of state.
2017
Inglese
ELETTRONICO
American Institute of Physics
147
16 - Article number 164502
1
10
10
https://aip.scitation.org/doi/full/10.1063/1.4990614
Internazionale
Esperti anonimi
Free energy, Thermodynamic states and processes, Equations of state, Random number generation, Monte Carlo methods, Statistical mechanics, Computer simulation, Chemical properties, Phase transitions, Thermodynamic properties
Articolo di 10 pagine
info:eu-repo/semantics/article
Fiumara, G.; Saija, F.; Pellicane, G.; Lopez De Haro, M.; Santos, A.; Yuste, S. B.
14.a Contributo in Rivista::14.a.1 Articolo su rivista
6
262
restricted
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11570/3165712
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