title: Existence of a liquid-liquid phase transition in methanol.
abstract: A simple model is constructed to study the phase diagram and thermodynamic properties of methanol, which is described as a dimer of an apolar sphere mimicking the methyl group and a sphere with core-softened potential as the hydroxyl group. Performing classical Monte Carlo simulations, we obtained the phase diagram, showing a second critical point between two different liquid phases. Evaluating systems with a different number of particles, we extrapolate to infinite size in accordance with Ising universality class to obtain bulk values for critical temperature, pressure, and density. Strong evidence that the structure of the liquid changes upon transition from high- to low-density phase was provided. From the experimentally determined hydrogen bond strength and length in methanol and water, we propose where the second critical point of methanol should be.
authors.affiliation: Chair of Physical Chemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, Slovenia.
authors.forename: Matej
authors.initials: M
authors.lastname: Huš
authors.affiliation: Chair of Physical Chemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, Slovenia.
authors.forename: Tomaz
authors.initials: T
authors.lastname: Urbic
mesh_terms: D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D044367:Phase Transition; D013816:Thermodynamics
chemical_list: D000432:Methanol