title: Association effects in the {methanol + inert solvent} system via Monte Carlo simulations. II. Thermodynamics.
abstract: Mixtures containing associated substances show a singular thermodynamic behaviour that has attracted to scientific community during the last century. Particularly, binary systems composed of an associating fluid and an inert solvent, where association occurs only between molecules of the same kind, have been extensively studied. A number of theoretical approaches were used in order to gain insights into the effect of the association on the macroscopic behaviour, especially on the second-order thermodynamic derivatives (or response functions). Curiously, to our knowledge, molecular simulations have not been used to that end despite describing the molecules and their interactions in a more complete and realistic way than theoretical models. With this in mind, a simple methodology developed in the framework of Monte Carlo molecular simulation is used in this work to quantify the association contribution to a wide set of thermodynamic properties for the {methanol + Lennard Jones} specific system under room conditions and throughout the composition range. Special attention was paid to the response functions and their respective excess properties, for which a detailed comparison with selected previous works in the field has been established.
authors.affiliation: Department of Applied Physics, University of Vigo, As Lagoas s∕n, 32004 Ourense, Spain.
authors.forename: Paula
authors.initials: P
authors.lastname: Gómez-Álvarez
authors.forename: Luis
authors.initials: L
authors.lastname: Romaní
authors.forename: Diego
authors.initials: D
authors.lastname: González-Salgado
mesh_terms: D000432:Methanol / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009010:Monte Carlo Method; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D012997:Solvents; D000432:Methanol