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Issue 16, 2015
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Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118

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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

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Publication details

The article was received on 27 Oct 2014, accepted on 25 Feb 2015 and first published on 06 Mar 2015


Article type: Paper
DOI: 10.1039/C4CP04909H
Citation: Phys. Chem. Chem. Phys., 2015,17, 10532-10537
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    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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