Cluster formation of NaCl in bulk solutions: Arithmetic vs. geometric combination rules

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• 作者：Amal Kanta Giri ; Eckhard Spohr ; ^{eckhard.spohr@uni-due.de}
• 关键词：Force field parametrisation ; Combination rules ; Bulk electrolyte solutions ; Solubility ; Molecular dynamics simulations
• 刊名：Journal of Molecular Liquids
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：228
• 期：Complete
• 页码：63-70
• 全文大小：1363 K
• 卷排序：228

文摘

NaCl can become insoluble in computer simulations already at 2 mol/kg solvent due to shortcomings in parametrisation. The Amber and Opls parameter sets investigated by us are not suitable for simulations of NaCl solution above 1 mol/kg. Systematic differences were detected for these force fields between arithmetic and geometric combination rules. Chloride–oxygen water interactions play the decisive role in determining crystal formation or solubilization. The CHARMM-27 parameter set did not lead to crystallisation in NaCl solutions in TIP3P until concentrations of 2 mol/kg.