Standard

Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water. / Lukyanov, S. I.; Zidi, Z. S.; Shevkunov, S. V.

In: Fluid Phase Equilibria, Vol. 233, No. 1, 15.06.2005, p. 34-46.

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

Harvard

Lukyanov, SI, Zidi, ZS & Shevkunov, SV 2005, 'Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water', Fluid Phase Equilibria, vol. 233, no. 1, pp. 34-46. https://doi.org/10.1016/j.fluid.2005.04.004

APA

Lukyanov, S. I., Zidi, Z. S., & Shevkunov, S. V. (2005). Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water. Fluid Phase Equilibria, 233(1), 34-46. https://doi.org/10.1016/j.fluid.2005.04.004

Vancouver

Lukyanov SI, Zidi ZS, Shevkunov SV. Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water. Fluid Phase Equilibria. 2005 Jun 15;233(1):34-46. https://doi.org/10.1016/j.fluid.2005.04.004

Author

Lukyanov, S. I. ; Zidi, Z. S. ; Shevkunov, S. V. / Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water. In: Fluid Phase Equilibria. 2005 ; Vol. 233, No. 1. pp. 34-46.

BibTeX

@article{aa9dacca0c8044f78b6bb1dc17656be1,
title = "Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water",
abstract = "A series of bicanonical ensemble Monte Carlo (BC MC) simulations has been performed to calculate Na+ hydration Gibbs energy in aqueous solution. The hydration Gibbs energy of Na+ ion in aqueous solution is the difference between formation free energies of Na+ (H 2O)n and (H2O)n clusters at n → α. The convergence of the hydration free energy to bulk water value is fast, and the results at n = 60 turned out to be in good agreement with experimental ones and those calculated using free energy perturbation method [1]. The ion-water interaction has been described by Aqvist's pair potential [1] and SPC model [2] has been used for water-water interactions. The behaviour of the absolute Gibbs energy, the entropy, the internal energy of the clusters and the development of hydration shells' structure with the increase of the number of water molecules are discussed. {\textcopyright} 2005 Elsevier B.V. All rights reserved.",
keywords = "Bicanonical Monte Carlo molecular simulation, Bulk water solution, Gibbs energy, Ion-water cluster",
author = "Lukyanov, {S. I.} and Zidi, {Z. S.} and Shevkunov, {S. V.}",
year = "2005",
month = jun,
day = "15",
doi = "10.1016/j.fluid.2005.04.004",
language = "English",
volume = "233",
pages = "34--46",
journal = "Fluid Phase Equilibria",
issn = "0378-3812",
publisher = "Elsevier",
number = "1",

}

RIS

TY - JOUR

T1 - Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water

AU - Lukyanov, S. I.

AU - Zidi, Z. S.

AU - Shevkunov, S. V.

PY - 2005/6/15

Y1 - 2005/6/15

N2 - A series of bicanonical ensemble Monte Carlo (BC MC) simulations has been performed to calculate Na+ hydration Gibbs energy in aqueous solution. The hydration Gibbs energy of Na+ ion in aqueous solution is the difference between formation free energies of Na+ (H 2O)n and (H2O)n clusters at n → α. The convergence of the hydration free energy to bulk water value is fast, and the results at n = 60 turned out to be in good agreement with experimental ones and those calculated using free energy perturbation method [1]. The ion-water interaction has been described by Aqvist's pair potential [1] and SPC model [2] has been used for water-water interactions. The behaviour of the absolute Gibbs energy, the entropy, the internal energy of the clusters and the development of hydration shells' structure with the increase of the number of water molecules are discussed. © 2005 Elsevier B.V. All rights reserved.

AB - A series of bicanonical ensemble Monte Carlo (BC MC) simulations has been performed to calculate Na+ hydration Gibbs energy in aqueous solution. The hydration Gibbs energy of Na+ ion in aqueous solution is the difference between formation free energies of Na+ (H 2O)n and (H2O)n clusters at n → α. The convergence of the hydration free energy to bulk water value is fast, and the results at n = 60 turned out to be in good agreement with experimental ones and those calculated using free energy perturbation method [1]. The ion-water interaction has been described by Aqvist's pair potential [1] and SPC model [2] has been used for water-water interactions. The behaviour of the absolute Gibbs energy, the entropy, the internal energy of the clusters and the development of hydration shells' structure with the increase of the number of water molecules are discussed. © 2005 Elsevier B.V. All rights reserved.

KW - Bicanonical Monte Carlo molecular simulation

KW - Bulk water solution

KW - Gibbs energy

KW - Ion-water cluster

UR - http://www.scopus.com/inward/record.url?scp=20444459579&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2005.04.004

DO - 10.1016/j.fluid.2005.04.004

M3 - Article

AN - SCOPUS:20444459579

VL - 233

SP - 34

EP - 46

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1

ER -

ID: 113684320