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采用分子动力学模拟研究了荧光分子芘在磺基甜菜碱两性表面活性剂聚集体中的增溶现象.结果表明,芘分子自发地自溶液中增溶进入胶束疏水内核的栅栏层区域.当胶束溶液中芘分子的局部浓度增大时,两个芘分子可以同时增溶进胶束的栅栏层区域,此时两个芘分子形成-共轭堆积的激发态络合物.但是由于荧光分子之间的弱-相互作用,激发态络合物在胶束中是不稳定的,表现为两个芘分子的多次结合和分离.模拟表明,分子动力学方法可以在分子水平上研究荧光探针分子在表面活性剂胶束中的增溶位点,解释荧光分子在胶束中的动力学现象.
The molecular dynamics simulations were carried out to investigate the solubilization of fluorescent pyrene in sulfobetaine amphoteric surfactant aggregates. The results showed that pyrene molecules spontaneously solubilized from the solution into the barrier layer of micellar hydrophobic core. When the local concentration of pyrene in the micellar solution increases, the two pyrene molecules can simultaneously solubilize into the barrier layer region of the micelles, at which point the two pyrene molecules form a conjugate-excited excited state complex, but due to fluorescence The weak-interaction between molecules, the excited state complex is unstable in the micelles, which shows the multiple binding and separation of two pyrene molecules. The simulation shows that the molecular dynamics method can study the fluorescence The probe molecule solubilizes in the surfactant micelles, explaining the kinetics of fluorescent molecules in micelles.