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  • Title: Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4.
    Author: Vítek A, Ofiala A, Kalus R.
    Journal: Phys Chem Chem Phys; 2012 Nov 28; 14(44):15509-19. PubMed ID: 23072914.
    Abstract:
    Thermal properties and structures of the water cluster containing fifteen molecules, either pure or doped with methane, are studied via classical parallel tempering Monte Carlo calculations in the isothermal-isobaric ensemble. The main emphasis is on structural transformations the cluster undergoes with increasing temperature and pressure. A simple TIP4P interaction model is employed for water and the unified-atom approximation with a Lennard-Jones potential is used to model the methane-water interaction. The results are compared with the data obtained recently for zero temperature via evolutionary algorithm calculations [Hartke, J. Chem. Phys., 2009, 130 art. no. 024905].
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