Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress

Anthony D J Haymet; Taras Bryk; Erica Smith

doi:10.1007/1-4020-3659-0

Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress

Anthony D J Haymet
, Taras Bryk
, Erica Smith

Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

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.

Original language	English
Title of host publication	Ionic Soft Matter: Modern Trends in Theory and Applications
Editors	Douglas Henderson, Myroslav Holovko, Andrij Trokhymchuk
Place of Publication	Dordrecht, Netherlands
Publisher	Springer
Pages	333-359
ISBN (Print)	9781402036590, 9781402036620
DOIs	https://doi.org/10.1007/1-4020-3659-0
Publication status	Published - 2005

Publication 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
Number	206
ISSN (Electronic)	1568-2609

Keywords

Theoretical and Computational Chemistry
Statistical Mechanics in Chemistry

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10.1007/1-4020-3659-0

https://hdl.handle.net/1959.11/15466

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Haymet, A. D. J., Bryk, T., & Smith, E. (2005). Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress. In D. Henderson, M. Holovko, & A. Trokhymchuk (Eds.), Ionic Soft Matter: Modern Trends in Theory and Applications (pp. 333-359). (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; No. 206). Springer. https://doi.org/10.1007/1-4020-3659-0

Haymet, Anthony D J ; Bryk, Taras ; Smith, Erica. / Solute Ions at Ice/Water Interface : A molecular dynamics study of the ion solvation and excess stress. Ionic Soft Matter: Modern Trends in Theory and Applications. editor / Douglas Henderson ; Myroslav Holovko ; Andrij Trokhymchuk. Dordrecht, Netherlands : Springer, 2005. pp. 333-359 (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; 206).

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title = "Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress",

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.",

keywords = "Theoretical and Computational Chemistry, Statistical Mechanics in Chemistry",

author = "Haymet, \{Anthony D J\} and Taras Bryk and Erica Smith",

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language = "English",

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series = "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{\textendash}17 April 2004",

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Haymet, ADJ, Bryk, T & Smith, E 2005, Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress. in D Henderson, M Holovko & A Trokhymchuk (eds), Ionic Soft Matter: Modern Trends in Theory and Applications. 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, no. 206, Springer, Dordrecht, Netherlands, pp. 333-359. https://doi.org/10.1007/1-4020-3659-0

Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress. / Haymet, Anthony D J; Bryk, Taras; Smith, Erica.
Ionic Soft Matter: Modern Trends in Theory and Applications. ed. / Douglas Henderson; Myroslav Holovko; Andrij Trokhymchuk. Dordrecht, Netherlands: Springer, 2005. p. 333-359 (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; No. 206).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

TY - CHAP

T1 - Solute Ions at Ice/Water Interface

T2 - A molecular dynamics study of the ion solvation and excess stress

AU - Haymet, Anthony D J

AU - Bryk, Taras

AU - Smith, Erica

PY - 2005

Y1 - 2005

N2 - 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.

AB - 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.

KW - Theoretical and Computational Chemistry

KW - Statistical Mechanics in Chemistry

UR - http://nla.gov.au/anbd.bib-an40168912

U2 - 10.1007/1-4020-3659-0

DO - 10.1007/1-4020-3659-0

M3 - Chapter

SN - 9781402036590

SN - 9781402036620

T3 - 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

SP - 333

EP - 359

BT - Ionic Soft Matter: Modern Trends in Theory and Applications

A2 - Henderson, Douglas

A2 - Holovko, Myroslav

A2 - Trokhymchuk, Andrij

PB - Springer

CY - Dordrecht, Netherlands

ER -

Haymet ADJ, Bryk T, Smith E. Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress. In Henderson D, Holovko M, Trokhymchuk A, editors, Ionic Soft Matter: Modern Trends in Theory and Applications. Dordrecht, Netherlands: Springer. 2005. p. 333-359. (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; 206). doi: 10.1007/1-4020-3659-0

Solute Ions at Ice/Water Interface: A molecular dynamics study of the ion solvation and excess stress

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