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Title: Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

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:
;  [1] ;  [2]
  1. Department of Chemistry and Chemical Technology, University of Ljubljana, Chair of Physical Chemistry, Večna pot 113, SI-1000 Ljubljana (Slovenia)
  2. Dipartimento di Fisica e di Scienze della Terra, Università degli Studi di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina (Italy)
Publication Date:
OSTI Identifier:
22310763
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; APPROXIMATIONS; COMPUTERIZED SIMULATION; DIMERS; FREE ENERGY; INTEGRAL EQUATIONS; INTERACTIONS; LIQUIDS; METHANOL; MONTE CARLO METHOD; PARTICLES