Issue 16, 2015

Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118

Abstract

Classical parallel-tempering Monte Carlo simulations of [H2O]48 and [H2O]118 have been performed in the isothermal–isobaric ensemble and a two-dimensional multiple-histogram method has been used to calculate the heat capacity of the two clusters. A semiempirical procedure is proposed for the inclusion of quantum effects and transformed heat capacity profiles are compared with state-of-the-art experimental data [C. Hock et al., Phys. Rev. Lett., 2009, 103, 073401]. A very good agreement is achieved. A detailed analysis of the simulation data is provided to gain an insight into the nature of the phase change which takes place in the two clusters at T ≈ 100 K.

Graphical abstract: Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118

Article information

Article type
Paper
Submitted
27 Oct 2014
Accepted
25 Feb 2015
First published
06 Mar 2015

Phys. Chem. Chem. Phys., 2015,17, 10532-10537

Author version available

Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118

A. Vítek and R. Kalus, Phys. Chem. Chem. Phys., 2015, 17, 10532 DOI: 10.1039/C4CP04909H

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