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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)orcid 
Publication Date: 2005
DOI: 10.1007/1-4020-3659-0
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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: Dorcrecht, The Netherlands
ISBN: 9781402036590
Field of Research (FOR): 030704 Statistical Mechanics in Chemistry
030799 Theoretical and Computational Chemistry not elsewhere classified
Socio-Economic Outcome Codes: 970102 Expanding Knowledge in the Physical Sciences
970103 Expanding Knowledge in the Chemical Sciences
HERDC Category Description: B1 Chapter in a Scholarly Book
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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
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Appears in Collections:Book Chapter

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