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Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress |
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Editor(s): Douglas Henderson, Myroslav Holovko, Andrij Trokhymchuk |
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NATO Science Series II. Mathematics, Physics and Chemistry: Proceedings of the NATO Advanced Research Workshop on Ionic Soft Matter: Modern Trends in Theory and Applications Lviv, Ukraine 14–17 April 2004 |
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A molecular dynamics study of the 'Ih' ice/water interface and the behavior of solute ions at the basal ice/water interface is presented. The excess stress at the interface of pure ice and pure water is discussed. We compare the solvation of Na+ and C1- solute ions in bulk water and ice, and discuss their behavior at the ice/vacuum interface. The free energy profiles for Na+ and C1- ions across the ice/water interface is estimated from calculations of potential of mean force. |
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Ionic Soft Matter: Modern Trends in Theory and Applications, p. 333-359 |
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