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采用分子动力学模拟研究了气液界面上钙离子对阴离子表面活性剂十二烷基苯磺酸钠单层膜聚集结构的影响.结果表明,单层膜结构与表面覆盖度及Ca2+离子存在与否均有关系.Ca2+离子能够压缩表面活性剂极性头使聚集结构排列更加紧密,均力势体现了Ca2+离子与极性头之间的结合能力强弱,二者之间的相互作用与稳定的溶剂分离极小值有关,而Ca2+离子需要克服一个溶剂能障才能与之发生相互作用,并引起极性头周围水分子结构的重排.模拟表明,分子动力学方法可以在分子水平上研究无机盐离子对表面活性剂单层膜水化结构的影响,解释无机盐离子在界面膜中的动力学行为.
Molecular dynamics simulation was used to study the effect of calcium ion on the aggregation structure of anionic surfactant sodium dodecylbenzenesulfonate monolayers at the gas-liquid interface. The results show that the structure and surface coverage of monolayers and the existence of Ca2 + No both are related.Ca2 + ions can compress the polar head of surfactant to make the aggregation structure more compact, both of which show the binding ability between Ca2 + ions and polar head, the interaction and stability between the two , And Ca2 + ions need to overcome a solvent barrier to interact with them and lead to the rearrangement of water molecule structure around the polar head.The simulation shows that the molecular dynamics method can be used to study the molecular level Effect of Inorganic Salt Ion on the Hydration Structure of Surfactant Monolayer and the Kinetic Behavior of Inorganic Salt Ion in Interfacial Membrane.