Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4.
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].
Centre of Excellence IT4Innovations, VŠB - Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava, Czech Republic. Ales.Vitek@vsb.cz
Aleš
A
Vítek
Ambani
A
Ofiala
René
R
Kalus
D008697:Methane / Q000737:chemistry*; D009010:Monte Carlo Method; D011312:Pressure; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water; D008697:Methane