Jump to main content
Jump to site search

Issue 14, 2015
Previous Article Next Article

Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: high-pressure transitions

Author affiliations

Abstract

Classical parallel-tempering Monte Carlo simulations in the isothermal–isobaric ensemble were carried out for the (H2O)20 and Ar(H2O)20 clusters, over a wide range of temperatures (30–1000 K) and pressures (3 kPa–10 GPa) in order to study their thermodynamic properties and structural changes. The TIP4P/ice water model is employed for the water–water interactions, while both semiempirical and ab initio-based potentials are used to model the interaction between the rare-gas atoms and the water molecules. Temperature–pressure phase diagrams for these cluster systems were constructed by employing a two-dimensional multiple-histogram method. Structural changes were detected by analyzing the heat capacity landscape and the Pearson correlation coefficient profile for the interaction energy and volume. Those at high pressure correspond to solid-to-solid transitions and are found to be related to clathrate-like cages around the Ar atom. It is also shown that the formation and thermodynamic stability of such structures are determined by the intermolecular interaction between the rare-gas atoms and the host water molecules.

Graphical abstract: Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: high-pressure transitions

Back to tab navigation

Publication details

The article was received on 24 Oct 2014, accepted on 23 Feb 2015 and first published on 23 Feb 2015


Article type: Paper
DOI: 10.1039/C4CP04862H
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 8792-8801
  •   Request permissions

    Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: high-pressure transitions

    A. Vítek, D. J. Arismendi-Arrieta, R. Rodríguez-Cantano, R. Prosmiti, P. Villarreal, R. Kalus and G. Delgado-Barrio, Phys. Chem. Chem. Phys., 2015, 17, 8792
    DOI: 10.1039/C4CP04862H

Search articles by author

Spotlight

Advertisements