title: Thermodynamics and the hydrophobic effect in a core-softened model and comparison with experiments.
abstract: A simple and computationally inexpensive core-softened model, originally proposed by Franzese [G. Franzese, J. Mol. Liq. 136, 267 (2007)], was adopted to show that it exhibits properties of waterlike fluid and hydrophobic effect. The potential used between particles is spherically symmetric with two characteristic lengths. Thermodynamics of nonpolar solvation were modeled as an insertion of a modified Lennard-Jones particle. It was investigated how the anomalous predictions of the model as well as the nonpolar solvation compare with the experimental data for water anomalies and the temperature dependence of noble gases hydration. It was shown that the model qualitatively follows the same trends as water. The model is able to reproduce waterlike anomalous properties (density maximum, heat capacity minimum, isothermal compressibility, etc.) and hydrophobic effect (minimum solubility for nonpolar solutes near ambient conditions, increased solubility of larger noble gases, etc.). It is argued that the model yields similar results as more complex and computationally expensive models.
authors.affiliation: University of Ljubljana, Department of Chemistry and Chemical Technology, Chair of Physical Chemistry, Aškerčeva 5, SI-1000 Ljubljana, Slovenia.
authors.forename: Matej
authors.initials: M
authors.lastname: Huš
authors.affiliation: University of Ljubljana, Department of Chemistry and Chemical Technology, Chair of Physical Chemistry, Aškerčeva 5, SI-1000 Ljubljana, Slovenia.
authors.forename: Tomaz
authors.initials: T
authors.lastname: Urbic
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008697:Methane / Q000737:chemistry; D008962:Models, Theoretical; D009010:Monte Carlo Method; D005741:Noble Gases / Q000737:chemistry*; D011312:Pressure; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D005741:Noble Gases; D012997:Solvents; D014867:Water; D008697:Methane