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Effective Molecular Dynamics Model of Ionic Solutions for Large-Scale Calculations

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Journal of Applied Mechanics and Technical Physics Aims and scope

An Erratum to this article was published on 01 March 2018

This article has been updated

Abstract

A model of ionic solutions is proposed which can be used to calculate aqueous salt solutions in different nanostructures. The interaction potential of the model 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 different salt concentrations are calculated using the molecular dynamics method. It is shown that the calculated values of the hydration shells of ions parameters 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 standard models of ionic solutions.

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Change history

  • 21 May 2018

    In the original publication, there are several misprints.

    1. The author’s affilation was misspelled. It should read “V. E. Zalizniak<Superscript>a,b</Superscript>, O. A. Zolotov<Superscript>a,b</Superscript>, and I. I. Ryzhkov<Superscript>a,b</Superscript>” instead of “V. E. Zalizniak<Superscript>a,b</Superscript>, O. A. Zolotov<Superscript>a,b</Superscript>, and I. I. Ryzhkov<Superscript>b</Superscript>.”

    2. In Abstract, it should read “It is shown that the calculated parameters of ions hydration shells are in good agreement with the theoretical and experimental data at salt concentrations up to 1 mol/kg” instead of “It is shown that the calculated values of the hydration shells of ions parameters are in good agreement with the theoretical and experimental data at a salt concentration of 1 mol/kg.”

    3. In Introduction (page 41, second paragraph), it should read “The intermolecular interaction between two water molecules is computed using the Lennard-Jones potential with just a single interaction point per molecule” instead of “Interaction of water molecules is described by the Lennard-Jones potential.”

    4. In Section 3.4 (page 46, second paragraph), it should read “The temperature dependence of salt solutions density was investigated in [26] using the interaction potential based on the SPC/E water model” instead of “The temperature dependence of the density of the salt solutions of was investigated in [26] using the interaction potential based on the SPC/E water model.”

    5. In Conclusions (page 49, second paragraph), it should read “The proposed interaction potential can be used in large-scale to model flows of ionic solutions in nanostructures” instead of “The proposed interaction potential can be in large-scale calculations to model flows of ionic solutions in nanostructures.”

    6. In third paragraph, it should read “The calculations were performed at the Center of High-Performance Computing of the Siberian Federal University” instead of “The calculations were performed at the Center of High- Performance Calculations of the Siberian Federal University.”

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Authors and Affiliations

  1. Institute of Mathematics and Fundamental Informatics, Siberian Federal University, Krasnoyarsk, 660041, Russia

    V. E. Zalizniak & O. A. Zolotov

  2. Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russia

    V. E. Zalizniak, O. A. Zolotov & I. I. Ryzhkov

Authors
  1. V. E. Zalizniak
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  2. O. A. Zolotov
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  3. I. I. Ryzhkov
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Correspondence to V. E. Zalizniak.

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Original Russian Text © V.E. Zalizniak, O.A. Zolotov, I.I. Ryzhkov.

Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 59, No. 1, pp. 49–60, January–February, 2018.

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Zalizniak, V.E., Zolotov, O.A. & Ryzhkov, I.I. Effective Molecular Dynamics Model of Ionic Solutions for Large-Scale Calculations. J Appl Mech Tech Phy 59, 41–51 (2018). https://doi.org/10.1134/S0021894418010066

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  • DOI: https://doi.org/10.1134/S0021894418010066

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