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以计算机模拟真实环境,根据分子动力学模拟原理以及相关应用,提出了使用分子优化软件,将分割后的分子片段在ATB网站上进行最终优化及拓扑文件的整合,并对抗盐性进行了试验验证,用在构建的界面中研究表面活性剂的活动轨迹以及离子对于此类表面活性剂的影响。在模拟过程中加入同一含量的Mg2+、Ca2+,考察这两种新型甜菜碱型两性离子表面活性剂在油水界面的密度分布及活动行为,从而研究表面活性剂结构和抗盐性之间的关系。研究结果表明,钙离子对NONA-CH3型甜菜碱界面行为的影响更为显著,它的抗盐性顺序为Na+>Mg2+>Ca2+;在相同外界条件下,NONA-CH2CH3的抗盐性能更优异。
Based on the principles of molecular dynamics simulation and related applications, a molecular optimization software was proposed to optimize the final molecular fragments on the ATB website and the integration of topological files. The salt resistance was also verified by experiments , Used in the construction of the interface to study the trajectory of the surfactant and ions on the impact of such surfactants. The same content of Mg2 + and Ca2 + was added into the simulation process to investigate the density distribution and activity of the two novel betaine zwitterionic surfactants at the oil-water interface to study the relationship between surfactant structure and salt resistance. The results showed that calcium ion had more significant effect on the interfacial behavior of NONA-CH3 betaine, and its order of salt resistance was Na +> Mg2 +> Ca2 +. Under the same external conditions, the salt resistance of NONA-CH2CH3 was more excellent.