Effective Molecular Dynamics Model of Ionic Solutions for Large-Scale Calculations : сборник научных трудов

Описание

Тип публикации: статья из журнала

Год издания: 2018

Идентификатор DOI: 10.1134/S0021894418010066

Ключевые слова: ionic solution, interaction potential, molecular dynamics

Аннотация: 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. CПоказать полностьюharacteristics 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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Издание

Журнал: JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS

Выпуск журнала: Vol. 59, Is. 1

Номера страниц: 41-51

ISSN журнала: 00218944

Место издания: NEW YORK

Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER

Авторы

  • Zalizniak V.E. (Siberian Fed Univ, Inst Math & Fundamental Informat, Krasnoyarsk 660041, Russia; Russian Acad Sci, Inst Computat Modeling, Siberian Branch, Krasnoyarsk 660036, Russia)
  • Zolotov O.A. (Siberian Fed Univ, Inst Math & Fundamental Informat, Krasnoyarsk 660041, Russia; Russian Acad Sci, Inst Computat Modeling, Siberian Branch, Krasnoyarsk 660036, Russia)
  • Ryzhkov I.I. (Russian Acad Sci, Inst Computat Modeling, Siberian Branch, Krasnoyarsk 660036, Russia)

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