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

Literature Information

Publication Date 2015-03-06
DOI 10.1039/C4CP04909H
Impact Factor 3.676
Authors

Aleš Vítek, René Kalus


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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.

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