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Study of Aqvist's ion-water interaction model in Na+-water clusters: Free energy and structure. / Lukyanov, S. I.; Zidib, Z. S.; Shevkunovc, S. V.

In: Journal of Molecular Structure: THEOCHEM, Vol. 623, No. 1-3, 04.04.2003, p. 221-236.

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

Harvard

Lukyanov, SI, Zidib, ZS & Shevkunovc, SV 2003, 'Study of Aqvist's ion-water interaction model in Na+-water clusters: Free energy and structure', Journal of Molecular Structure: THEOCHEM, vol. 623, no. 1-3, pp. 221-236. https://doi.org/10.1016/S0166-1280(02)00700-5

APA

Lukyanov, S. I., Zidib, Z. S., & Shevkunovc, S. V. (2003). Study of Aqvist's ion-water interaction model in Na+-water clusters: Free energy and structure. Journal of Molecular Structure: THEOCHEM, 623(1-3), 221-236. https://doi.org/10.1016/S0166-1280(02)00700-5

Vancouver

Lukyanov SI, Zidib ZS, Shevkunovc SV. Study of Aqvist's ion-water interaction model in Na+-water clusters: Free energy and structure. Journal of Molecular Structure: THEOCHEM. 2003 Apr 4;623(1-3):221-236. https://doi.org/10.1016/S0166-1280(02)00700-5

Author

Lukyanov, S. I. ; Zidib, Z. S. ; Shevkunovc, S. V. / Study of Aqvist's ion-water interaction model in Na+-water clusters: Free energy and structure. In: Journal of Molecular Structure: THEOCHEM. 2003 ; Vol. 623, No. 1-3. pp. 221-236.

BibTeX

@article{89497391cb9b4c2ea8fc804d9445b7f3,
title = "Study of Aqvist's ion-water interaction model in Na+-water clusters: Free energy and structure",
abstract = "Monte Carlo bicanonical ensemble computer simulations for clusters consisting of Na+ ion and up to 21 water molecules were carried out with Aqvist ion-water pair additive potential. A number of thermodynamic properties of cluster-water molecule associations were calculated, including the absolute values of the attachment Gibbs free energies. The results demonstrate the validity of 'liquid phase' potential to reproduce adequately well-known Dzidic's and Kebarle [J. Phys. Chem. 74 (1970) 1466] experimental data on the attachment Gibbs free energies and enthalpies for Na+(H2O)n, n = 1,2,...,6 clusters. At the same time, it is necessary to invoke non-additive interactions to achieve an agreement between experimental and computational results for attachment entropy. {\textcopyright} 2003 Published by Elsevier Science B.V.",
keywords = "Bicanonical ensemble Monte Carlo, Free energy, Ion-water clusters",
author = "Lukyanov, {S. I.} and Zidib, {Z. S.} and Shevkunovc, {S. V.}",
year = "2003",
month = apr,
day = "4",
doi = "10.1016/S0166-1280(02)00700-5",
language = "English",
volume = "623",
pages = "221--236",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier",
number = "1-3",

}

RIS

TY - JOUR

T1 - Study of Aqvist's ion-water interaction model in Na+-water clusters: Free energy and structure

AU - Lukyanov, S. I.

AU - Zidib, Z. S.

AU - Shevkunovc, S. V.

PY - 2003/4/4

Y1 - 2003/4/4

N2 - Monte Carlo bicanonical ensemble computer simulations for clusters consisting of Na+ ion and up to 21 water molecules were carried out with Aqvist ion-water pair additive potential. A number of thermodynamic properties of cluster-water molecule associations were calculated, including the absolute values of the attachment Gibbs free energies. The results demonstrate the validity of 'liquid phase' potential to reproduce adequately well-known Dzidic's and Kebarle [J. Phys. Chem. 74 (1970) 1466] experimental data on the attachment Gibbs free energies and enthalpies for Na+(H2O)n, n = 1,2,...,6 clusters. At the same time, it is necessary to invoke non-additive interactions to achieve an agreement between experimental and computational results for attachment entropy. © 2003 Published by Elsevier Science B.V.

AB - Monte Carlo bicanonical ensemble computer simulations for clusters consisting of Na+ ion and up to 21 water molecules were carried out with Aqvist ion-water pair additive potential. A number of thermodynamic properties of cluster-water molecule associations were calculated, including the absolute values of the attachment Gibbs free energies. The results demonstrate the validity of 'liquid phase' potential to reproduce adequately well-known Dzidic's and Kebarle [J. Phys. Chem. 74 (1970) 1466] experimental data on the attachment Gibbs free energies and enthalpies for Na+(H2O)n, n = 1,2,...,6 clusters. At the same time, it is necessary to invoke non-additive interactions to achieve an agreement between experimental and computational results for attachment entropy. © 2003 Published by Elsevier Science B.V.

KW - Bicanonical ensemble Monte Carlo

KW - Free energy

KW - Ion-water clusters

UR - http://www.scopus.com/inward/record.url?scp=0037418680&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(02)00700-5

DO - 10.1016/S0166-1280(02)00700-5

M3 - Article

AN - SCOPUS:0037418680

VL - 623

SP - 221

EP - 236

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - 1-3

ER -

ID: 113684559