Standard

Molecular dynamics computation of solvent contribution to work of ion solvation. / Brodskaya, Elena N.; Rusanov, Anatolij I.

In: Molecular Physics, Vol. 97, No. 5, 1999, p. 701-707.

Research output: Contribution to journal › Article › peer-review

Harvard

Brodskaya, EN & Rusanov, AI 1999, 'Molecular dynamics computation of solvent contribution to work of ion solvation', Molecular Physics, vol. 97, no. 5, pp. 701-707. https://doi.org/10.1080/002689799163541

APA

Brodskaya, E. N., & Rusanov, A. I. (1999). Molecular dynamics computation of solvent contribution to work of ion solvation. Molecular Physics, 97(5), 701-707. https://doi.org/10.1080/002689799163541

Vancouver

Brodskaya EN, Rusanov AI. Molecular dynamics computation of solvent contribution to work of ion solvation. Molecular Physics. 1999;97(5):701-707. https://doi.org/10.1080/002689799163541

Author

Brodskaya, Elena N. ; Rusanov, Anatolij I. / Molecular dynamics computation of solvent contribution to work of ion solvation. In: Molecular Physics. 1999 ; Vol. 97, No. 5. pp. 701-707.

BibTeX

@article{0f7bed562c204a29bba4bf04872b0347,
title = "Molecular dynamics computation of solvent contribution to work of ion solvation",
abstract = "Clusters of water with various (charged and neutral) solute particles were simulated by molecular dynamics, and the radial profiles of local density, energy, electric potential, normal pressure, and polarization were obtained. The work of cluster formation was calculated. In the basis of an estimate of the surface potential for the vacuum-liquid and liquid-solid interfaces, the linear contribution of the ion charge to the chemical work of solvation was determined. In the case of the K+ ion, the linear contribution to the total work of solvation proved to be practically negligible.",
author = "Brodskaya, {Elena N.} and Rusanov, {Anatolij I.}",
note = "Funding Information: The work was supported partially by theRussian Foundation for Basic Research (Grants 96-15-97312 and 98-03-32009).",
year = "1999",
doi = "10.1080/002689799163541",
language = "English",
volume = "97",
pages = "701--707",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "5",

}

RIS

TY - JOUR

T1 - Molecular dynamics computation of solvent contribution to work of ion solvation

AU - Brodskaya, Elena N.

AU - Rusanov, Anatolij I.

N1 - Funding Information: The work was supported partially by theRussian Foundation for Basic Research (Grants 96-15-97312 and 98-03-32009).

PY - 1999

Y1 - 1999

N2 - Clusters of water with various (charged and neutral) solute particles were simulated by molecular dynamics, and the radial profiles of local density, energy, electric potential, normal pressure, and polarization were obtained. The work of cluster formation was calculated. In the basis of an estimate of the surface potential for the vacuum-liquid and liquid-solid interfaces, the linear contribution of the ion charge to the chemical work of solvation was determined. In the case of the K+ ion, the linear contribution to the total work of solvation proved to be practically negligible.

AB - Clusters of water with various (charged and neutral) solute particles were simulated by molecular dynamics, and the radial profiles of local density, energy, electric potential, normal pressure, and polarization were obtained. The work of cluster formation was calculated. In the basis of an estimate of the surface potential for the vacuum-liquid and liquid-solid interfaces, the linear contribution of the ion charge to the chemical work of solvation was determined. In the case of the K+ ion, the linear contribution to the total work of solvation proved to be practically negligible.

UR - http://www.scopus.com/inward/record.url?scp=0006191576&partnerID=8YFLogxK

U2 - 10.1080/002689799163541

DO - 10.1080/002689799163541

M3 - Article

AN - SCOPUS:0006191576

VL - 97

SP - 701

EP - 707

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 5

ER -

ID: 95719144