【摘要】 采用粗粒化分子动力学（CGMD）模拟方法研究水杨酸钠（NaSal）和2-羟基萘-3-羧酸酯（2SHNC）两种有机盐对阳离子表面活性剂3-烷氧基-2-羟丙基三甲基卤化铵(R₁₄HTAB)自组装过程及组装体性能的影响。结果表明:球型胶束的形成经历成核、团簇融合2个阶段;蠕虫状胶束的形成经历成核、团簇融合和胶束融合3个阶段;囊泡形成经历成核、团簇融合、胶束融合、盘状胶束和盘状胶束卷曲5个阶段;与NaSal相比,2SHNC在低浓度下即能促进胶束融合自组装形成蠕虫状胶束,且能促进复杂胶束囊泡的形成,表现出更强的促进胶束融合能力;2SHNC形成的蠕虫状胶束体系在非轴向拉伸过程中表现出更强的抗拉强度,2SHNC/R₁₄HTAB体系形成的蠕虫状胶束更长,得到的体系黏弹性更好。更多还原

【Abstract】 The self-assembly process and the mechanical property of 3-alkoxy-2-hydroxypropyltrimethylammonium halide(R₁₄HTAB) modulated by two kinds of organic salts of sodium salicylate（NaSal） and 2-hydroxynaphthalene-3-carboxylate（2SHNC） were investigated through the coarse-grained molecular dynamics（CGMD） simulation.The results show that the formation of spherical micelles undergoes two stages: nucleation and cluster fusion. The formation of worm-like micelles includes three stages: nucleation, cluster fusion and micelle fusion.And the vesicle formation has five stages: nucleation, cluster fusion, micelle fusion, disc-shaped micelles and disc-shaped micelle coiling. Compared with NaSal, 2SHNC presents stronger ability to promote micelle fusion, which can be confirmed by two facts: the first is that the work-like micelle could be obtained at lower 2SHNC concentration; the second is that the 2SHNC could promote to form more complex micelle of vesicle. Furthermore, the work-like micelle promoted by the 2SHNC exhibits stronger tensile strength tested by non-axial stretching, meaning that the 2SHNC could induce to form longer worm-like micelle and possesses better viscoelastic.更多还原