Effective molecular dynamics model of ionic solutions for large-scale calculations
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URI (для ссылок/цитирований):
https://link.springer.com/article/10.1134/S0021894418010066https://elib.sfu-kras.ru/handle/2311/110853
Автор:
Zalizniak, V. E.
Zolotov, O. A.
Ryzhkov, I. I.
Коллективный автор:
Институт космических и информационных технологий
Кафедра прикладной математики и компьютерной безопасности
Дата:
2018-02Журнал:
Journal of Applied Mechanics and Technical PhysicsКвартиль журнала в Scopus:
Q3Квартиль журнала в Web of Science:
Q4Библиографическое описание:
Zalizniak, V. E. Effective molecular dynamics model of ionic solutions for large-scale calculations [Текст] / V. E. Zalizniak, O. A. Zolotov, I. I. Ryzhkov // Journal of Applied Mechanics and Technical Physics. — 2018. — Т. 59 (№ 1). — С. 41-51Аннотация:
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.