北京大学学报（自然科学版）2025，Vol.61Issue(4)：687-696,10.DOI:10.13209/j.0479-8023.2025.053
水溶液中氯化钾均一成核机理修正
Revised Homogeneous Nucleation Mechanism of KCl in Aqueous Solutions
摘要
Abstract
Molecular dynamics(MD)simulations on supersaturated KCl solutions are conducted to understand the homogeneous nucleation mechanism of ions in aqueous solution.According to the MD simulation results,dissolved K+and Cl-ions tend to aggregate in solution.When the aggregates reach a critical size,KCl grains may crystallize inside the aggregates.The free energy surface(FES)during the nucleation process,calculated by the METAD method,demonstrates that the process of ion aggregation does not require the overcoming of a potential barrier,which is different from the two-step nucleation theory.Based on the structural analysis,the formation of aggregates may be closely related to hydrophobic effects.Therefore,the revised classical nucleation theory(rev-CNT)is proposed to understand the KCl homogeneous nucleation mechanism in aqueous solution.关键词
氯化钾(KCl)/均一成核/聚合体/疏水作用/氢键Key words
potassium chloride(KCl)/homogeneous nucleation/aggregates/hydrophobic effect/hydrogen bond引用本文复制引用
章美希,孙樯..水溶液中氯化钾均一成核机理修正[J].北京大学学报（自然科学版）,2025,61(4):687-696,10.基金项目
国家自然科学基金(8200908846)资助 （8200908846）
