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Updated: May 17, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4
Aleš Vítek1, Ambani Ofiala, René Kalus
1Centre of Excellence IT4Innovations, VŠB - Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava, Czech Republic. Ales.Vitek@vsb.cz
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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