https://doi.org/10.1140/epjd/e2008-00247-3
Effect of an ionic impurity on the caloric curves of water clusters
1
Université de Toulouse, LCPQ, IRSAMC and CNRS, 118 Route de Narbonne, 31062 Toulouse Cedex, France
2
Université de Lyon, LASIM and CNRS, Bât. A. Kastler, 43 Bd. du 11 Novembre 1918, 69622 Villeurbanne Cedex, France
Corresponding author: a fcalvo@lasim.univ-lyon1.fr
Received:
19
September
2008
Published online:
24
January
2009
The equilibrium heat capacities of model pure and heterogeneous water clusters have been calculated using exchange Monte Carlo simulations. For the pure water cluster (H2O)20, microcanonical and canonical caloric curves obtained from various rigid intermolecular potentials indicate the onset of melting to lie in the range 140–180 K, in reasonable agreement with previous estimates. Clusters doped with a single hydronium or ammonium impurity show a significant shift of the melting point in the 20-molecule system, but a reduced effect when 50 molecules are reached.
PACS: 36.40.Ei – Phase transitions in clusters / 65.20.Jk – Studies of thermodynamic properties of specific liquids / 61.20.Ja – Computer simulation of liquid structure
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009
