A study of the ice–water interface using the TIP4P/2005 water model

文献情報

出版日 2014-09-03

DOI 10.1039/C4CP03398A

インパクトファクター 3.676

著者

Jorge Benet, Luis G. MacDowell, Eduardo Sanz

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要旨

In this work we study the ice–water interface under coexistence conditions by means of molecular simulations using the TIP4P/2005 water model. Following the methodology proposed by Hoyt and co-workers [J. J. Hoyt, M. Asta and A. Karma, Phys. Rev. Lett., 2001, 86, 5530] we measure the interfacial free energy of ice with liquid water by analysing the spectrum of capillary fluctuations of the interface. We get an orientationally averaged interfacial free energy of 27(2) mN m−1, in good agreement with a recent estimate obtained from simulation data of the size of critical clusters [E. Sanz, C. Vega, J. R. Espinosa, R. Caballero-Bernal, J. L. F. Abascal and C. Valeriani, J. Am. Chem. Soc., 2013, 135, 15008]. We also estimate the interfacial free energy of different planes and obtain 27(2), 28(2) and 28(2) mN m−1 for the basal, the primary prismatic and the secondary prismatic planes respectively. Finally, we inspect the structure of the interface and find that its thickness is approximately 4–5 molecular diameters. Moreover, we find that when the basal plane is exposed to the fluid the interface alternates regions of cubic ice with regions of hexagonal ice.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.