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Journal of Applied Mechanics and Technical Physics

2018 year, number 1

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

V. E. Zalizniak1,2, O. A. Zolotov1,2, I. I. Ryzhkov2
1Institute of Mathematics and Fundamental Informatics Siberian Federal University, Krasnoyarsk 660041, Russia
2Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia
Keywords: ионный раствор, потенциал взаимодействия, молекулярная динамика, ionic solution, interaction potential, molecular dynamics


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.