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Effective molecular dynamics model of ionic solutions for large-scale calculations
Автор | Zalizniak, V. E. | |
Автор | Zolotov, O. A. | |
Автор | Ryzhkov, I. I. | |
Дата внесения | 2019-07-01T07:26:53Z | |
Дата, когда ресурс стал доступен | 2019-07-01T07:26:53Z | |
Дата публикации | 2018-02 | |
Библиографическое 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. 41-51 | |
ISSN | 00218944 | |
URI (для ссылок/цитирований) | https://link.springer.com/article/10.1134/S0021894418010066 | |
URI (для ссылок/цитирований) | https://elib.sfu-kras.ru/handle/2311/110853 | |
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. 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. | |
Тема | ionic solution | |
Тема | interaction potential | |
Тема | molecular dynamics | |
Название | Effective molecular dynamics model of ionic solutions for large-scale calculations | |
Тип | Journal Article | |
Тип | Journal Article Preprint | |
Страницы | 41-51 | |
ГРНТИ | 27.35.49 | |
Дата обновления | 2019-07-01T07:26:53Z | |
DOI | 10.1134/S0021894418010066 | |
Институт | Институт космических и информационных технологий | |
Подразделение | Кафедра прикладной математики и компьютерной безопасности | |
Журнал | Journal of Applied Mechanics and Technical Physics | |
Квартиль журнала в Scopus | Q3 | |
Квартиль журнала в Web of Science | Q4 |