Molecular dynamic calculation of the viscosity of an aqueous solution of sodium chloride: model approbation and analysis of its computational complexity. PART №2

In this work, computational experiments using the classical molecular dynamics method were carried out to study the electrolyte dissociation of sodium chloride ions in distilled water, depending on the shape of the immersed crystals and the temperature of the considered ensemble, on the Fisher supercomputer (JIHT RAS). Cubic, spherical, tablet-shaped, and rod-shaped nanocrystals were examined, and the calculations revealed that the initial shape can have a significant influence on the dissolution process.本研究在俄罗斯科学院高温联合研究所（JIHT RAS）的Fisher超级计算机上，采用经典分子动力学（classical molecular dynamics）方法开展计算实验，探究蒸馏水中氯化钠电解质的解离行为随浸没纳米晶体形貌与所考察系综温度的变化规律。本次研究共考察了立方体、球形、片状及棒状四种形貌的纳米晶体，计算结果表明，初始形貌对晶体溶解过程具有显著影响。