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https://hdl.handle.net/1959.11/15466| Title: | Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress | Contributor(s): | Haymet, Anthony D J (author); Bryk, Taras (author); Smith, Erica (author) |
Publication Date: | 2005 | DOI: | 10.1007/1-4020-3659-0 | Handle Link: | https://hdl.handle.net/1959.11/15466 | Abstract: | 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. | Publication Type: | Book Chapter | Source of Publication: | Ionic Soft Matter: Modern Trends in Theory and Applications, p. 333-359 | Publisher: | Springer | Place of Publication: | Dordrecht, Netherlands | ISBN: | 9781402036590 9781402036620 |
Fields of Research (FoR) 2008: | 030704 Statistical Mechanics in Chemistry 030799 Theoretical and Computational Chemistry not elsewhere classified |
Socio-Economic Objective (SEO) 2008: | 970102 Expanding Knowledge in the Physical Sciences 970103 Expanding Knowledge in the Chemical Sciences |
HERDC Category Description: | B1 Chapter in a Scholarly Book | Publisher/associated links: | http://nla.gov.au/anbd.bib-an40168912 | Series Name: | 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 | Series Number : | 206 | Editor: | Editor(s): Douglas Henderson, Myroslav Holovko, Andrij Trokhymchuk |
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| Appears in Collections: | Book Chapter |
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