An intermolecular potential model of H2O with six interaction sites is proposed. The model is developed for the simulation of ice and water near the melting point. Parameters in the potential are determined to reproduce the real melting point of ice, and densities of ice and water near the melting point, which are predicted by calculating derivatives of the free energies and volumes of ice and water against potential parameters. Free energy calculations are carried out for several ice structures and water, and the results are compared with those obtained in four- and five-site models, which are currently in use. It is shown that, only in the present six-site model, the proton-disordered hexagonal ice is the stable structure at the melting point, as in real ice. The melting point of the proton-disordered hexagonal ice at 1 atm is estimated to be 271±9 K in the present model, which is in good agreement with the real melting point of 273.15 K. Moreover, results of Monte Carlo simulations of ice and water show that the present six-site model reproduces well the real structural and thermodynamic properties of ice and water near the melting point.

Supply of safe fresh water is currently one of the most important global issues. Membranes technologies are essential to treat water efficiently with low costs and energy consumption. Here, the development of self‐organized nanostructured water treatment membranes based on ionic liquid crystals composed of ammonium, imidazolium, and pyridinium moieties is reported. Membranes with preserved 1D or 3D self‐organized sub‐nanopores are obtained by photopolymerization of ionic columnar or bicontinuous cubic liquid crystals. These membranes show salt rejection ability, ion selectivity, and excellent water permeability. The relationships between the structures and the transport properties of water molecules and ionic solutes in the sub‐nanopores in the membranes are examined by molecular dynamics simulations. The results suggest that the volume of vacant space in the nanochannel greatly affects the water and ion permeability.

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Crystallization is the process of atoms or molecules forming an organized solid via nucleation and growth. Being intrinsically stochastic, the research at an atomistic level has been a huge experimental challenge. We report herein in situ detection of a crystal nucleus forming during nucleation/growth of a NaCl nanocrystal, as video recorded in the interior of a vibrating conical carbon nanotube at 20−40 ms frame −1 with localization precision of <0.1 nm. We saw NaCl units assembled to form a cluster fluctuating between featureless and semiordered states, which suddenly formed a crystal. Subsequent crystal growth at 298 K and shrinkage at 473 K took place also in a stochastic manner. Productive contributions of the graphitic surface and its mechanical vibration have been experimentally indicated.

Molecular dynamics (MD) simulations of a growing ice-water interface of a pyramidal {2021} plane in the presence of a mutant of winter flounder antifreeze protein (AFP) were conducted. Simulation results indicated that the AFP was partially surrounded by ice grown at the pyramidal interface. The AFP stably bound to the interface only when AFP hydrophobic residues bound to ice. Simulation results also indicated a drastic decrease in the growth velocity of the ice surrounding the stably bound AFP, in agreement with ice growth inhibition processes that have been observed in real systems. We confirmed that the decrease in the growth velocity of ice was attributable to the melting point depression caused by the Gibbs-Thomson effect. Simulation results suggested that the growth of ice surrounding the AFP is needed to promote stable AFP binding to the interface and subsequent ice growth inhibition. MD simulations of a growing ice-water interface of a prismatic {10_10} plane were also conducted. Neither the stable binding of the AFP to the interface nor the decrease in the growth velocity occurred for the prismatic plane. These results agree with the fact that AFPs inhibit the growth of ice only on the pyramidal planes in real systems.