title: Properties of a soft-core model of methanol: an integral equation theory and computer simulation study.
abstract: Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.
authors.affiliation: Department of Chemistry and Chemical Technology, University of Ljubljana, Chair of Physical Chemistry, Večna pot 113, SI-1000 Ljubljana, Slovenia.
authors.forename: Matej
authors.initials: M
authors.lastname: Huš
authors.affiliation: Dipartimento di Fisica e di Scienze della Terra, Università degli Studi di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.
authors.forename: Gianmarco
authors.initials: G
authors.lastname: Munaò
authors.affiliation: Department of Chemistry and Chemical Technology, University of Ljubljana, Chair of Physical Chemistry, Večna pot 113, SI-1000 Ljubljana, Slovenia.
authors.forename: Tomaz
authors.initials: T
authors.lastname: Urbic
mesh_terms: D006878:Hydroxides / Q000737:chemistry; D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D013816:Thermodynamics
chemical_list: D006878:Hydroxides; C031356:hydroxide ion; D000432:Methanol