EFFECTIVE MOLECULAR DYNAMICS MODEL OF IONIC SOLUTIONS FOR LARGE-SCALE CALCULATIONS

摘要

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.