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Issue 44, 2012
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Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4

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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].

Graphical abstract: Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4

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Publication details

The article was received on 13 Jun 2012, accepted on 25 Sep 2012 and first published on 25 Sep 2012


Article type: Paper
DOI: 10.1039/C2CP41966A
Citation: Phys. Chem. Chem. Phys., 2012,14, 15509-15519
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    Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4

    A. Vítek, A. Ofiala and R. Kalus, Phys. Chem. Chem. Phys., 2012, 14, 15509
    DOI: 10.1039/C2CP41966A

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