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Prikladnaya Mekhanika i Tekhnicheskaya Fizika, 2018, Volume 59, Issue 1, Pages 49–60
DOI: https://doi.org/10.15372/PMTF20180106 (Mi pmtf617) 		 
This article is cited in 1 scientific paper (total in 1 paper)

Effective molecular dynamics model of ionic solutions for large-scale calculations

V. E. Zalizniakab, O. A. Zolotovab, I. I. Ryzhkovb

a Institute of Mathematics and Fundamental Informatics, Siberian Federal University, Krasnoyarsk, 660041, Russia
b Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russia
Full-text PDF (299 kB) Citations (1)
DOI: https://doi.org/10.15372/PMTF20180106
Abstract: A model of ionic solutions is proposed which can be used to calculate aqueous salt solutions in different nanostructures. The model interaction potential includes the Lennard-Jones potential and angularly averaged dipole-dipole and ion-dipole interactions. Lennard-Jones potential parameters for different ions are obtained. Characteristics of aqueous solutions at various salt concentrations are calculated using the molecular dynamics method. It is shown that the calculated parameters of the hydration shells of ions are in good agreement with the theoretical and experimental data at a salt concentration of 1 mol/kg. The computational scheme used in the calculations is described. It is shown that calculations using the proposed model require less computing resources compared with the conventional models of ionic solutions.
Keywords: ionic solution, interaction potential, molecular dynamics.
Funding agency Grant number
Russian Science Foundation 15-19-10017
Received: 01.09.2016
Revised: 22.11.2016
English version:
Journal of Applied Mechanics and Technical Physics, 2018, Volume 59, Issue 1, Pages 41–51
DOI: https://doi.org/10.1134/S0021894418010066
Bibliographic databases:
Document Type: Article
UDC: 532.77+539.6+544.272
Language: Russian
Citation: V. E. Zalizniak, O. A. Zolotov, I. I. Ryzhkov, “Effective molecular dynamics model of ionic solutions for large-scale calculations”, Prikl. Mekh. Tekh. Fiz., 59:1 (2018), 49–60; J. Appl. Mech. Tech. Phys., 59:1 (2018), 41–51
Citation in format AMSBIB
\Bibitem{ZalZolRyz18}
\by V.~E.~Zalizniak, O.~A.~Zolotov, I.~I.~Ryzhkov
\paper Effective molecular dynamics model of ionic solutions for large-scale calculations
\jour Prikl. Mekh. Tekh. Fiz.
\yr 2018
\vol 59
\issue 1
\pages 49--60
\mathnet{http://mi.mathnet.ru/pmtf617}
\crossref{https://doi.org/10.15372/PMTF20180106}
\elib{https://elibrary.ru/item.asp?id=32474738}
\transl
\jour J. Appl. Mech. Tech. Phys.
\yr 2018
\vol 59
\issue 1
\pages 41--51
\crossref{https://doi.org/10.1134/S0021894418010066}
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  • https://www.mathnet.ru/eng/pmtf617
  • https://www.mathnet.ru/eng/pmtf/v59/i1/p49
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