Temperature dependence of crystal growth of hexagonal ice (Ih)

文献情報

出版日 2011-07-26

DOI 10.1039/C1CP21210A

インパクトファクター 3.676

著者

Dmitri Rozmanov, Peter G. Kusalik

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要旨

The transformations between water and ice have many implications across numerous fields of study. A better understanding of this process would benefit many areas of science and technology such as medicine, biology, and atmospheric and material sciences. In the present work the temperature dependence of the rate of growth (melting) of the basal face of hexagonal ice Ih and the effect of system size are investigated in molecular dynamics simulations. Using an effective pair potential model of water, systems are studied over temperatures ranging from TM − 40 to TM +16 K, where TM is the melting temperature of the model. It is found that the growth rates reach a maximum value of 0.7 Å ns−1 (7 cm s−1) at about 12 K below the melting temperature. A noticeable effect of the system size on the melting temperature and ice growth rates is observed; it is shown that the size effect arises in smaller systems due to the artificial ordering under periodic conditions. The decrease in melting entropy in the smallest system by 0.4 J (mol K)−1 relative to the largest system results in an up-shift in the melting temperature by about 2 K. An almost 60% increase in the maximum growth rate is observed for the smallest system.

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.