CAJ | 학술논문

采用耗散颗粒动力学(DPD)模拟方法在介观层次上模拟了表面活性剂十六烷基三甲基溴化铵(CTAB)在油/水界面的自组装行为,考察了表面活性剂浓度、油水比例以及剪切力等环境因素对表面活性剂界面张力、尾-尾间距离及油水界面厚度的影响.结果发现,油水比例增大可显著降低 CTAB 存在的油水界面张力,提高 CTAB 的界面活性;有剪切存在时,表面活性剂在界面的聚集行为明显改变,分子在界面处的排列变得混乱,有序性降低,导致尾-尾间距离减小、界面厚度增加,界面效率显著降低.模拟表明,介观模拟方法可以作为实验的一种补充,为实验提供必要的微观分子结构信息.
채용모산과립동역학(DPD)모의방법재개관층차상모의료표면활성제십륙완기삼갑기추화안(CTAB)재유/수계면적자조장행위,고찰료표면활성제농도、유수비례이급전절력등배경인소대표면활성제계면장력、미-미간거리급유수계면후도적영향.결과발현,유수비례증대가현저강저 CTAB 존재적유수계면장력,제고 CTAB 적계면활성;유전절존재시,표면활성제재계면적취집행위명현개변,분자재계면처적배렬변득혼란,유서성강저,도치미-미간거리감소、계면후도증가,계면효솔현저강저.모의표명,개관모의방법가이작위실험적일충보충,위실험제공필요적미관분자결구신식.
Self-assembly behaviors of cetyltrimethylammonium bromide (CTAB) adsorbed at the oil/water interface had been studied on a mesoscopic level by using dissipative particle dynamics (DPD) simulation. The effects of environmental factors such as oil/water ratio, shear force and concentration of the surfactant on the properties of CTAB at the oil/water interface were investigated. The results showed that interfacial tension is significantly decreased as an increase in the oil/water ratio but the surface activity improved; lower shear force can obviously change the interfacial aggregation of CTAB, so that the surfactant molecules at the interface become unordered, the root mean square end-to-end distance decreases, the interfacial thickness increases and the interface efficiency significantly reduce. These phenomena showed that the DPD method can be used as an adjunct to the experiments and can provide the necessary information for experiments on the microstructural properties of molecular structures.