两性杂双子表面活性剂在水溶液中的自组装行为: 耗散粒子动力学模拟

doi:10.12066/j.issn.1007-2861.1880

摘要/Abstract

摘要：

利用耗散粒子动力学 (dissipative particle dynamics, DPD) 方法对 C$_{m}$H$_{2m+1}$-PO$^{4-}$-(CH$_{2}) _{2}$-N$^{+}$(CH$_{3})_{2}$-C$_{n}$H$_{2n+1}$ (简记为 C$_{m}$-P-N-C$_{n}$, 其中 $m$, $n$=9, 9; 9, 12; 9, 15; 9, 18; 12, 12; 12, 15; 12, 18; 15, 15; 15, 18; 18, 18) 型系列两性杂双子表面活性剂在水溶液中的自组装行为开展了模拟研究, 观察到了球状、柱状、平面网格、层状、蜂窝状, 以及一维孔道、二维孔道和三维孔道等多种自组装结构的形成. 所有模拟体系均随表面活性剂浓度的逐步升高而呈现出“球状—柱状—平面网格—三维孔道—层状—二维孔道—一维孔道”的结构转化规律. 当 $m\ne n$ 时, 疏水链长度对于自组装行为有显著影响. 此外, C$_{m}$-P-N-C$_{n}$ 分子内部各功能基团与水分子间的相互作用强弱和亲近程度可通过径向分布函数来完全体现. 研究结果可为两性杂双子表面活性剂自组装行为的进一步研究及其实际应用提供新的见解.

关键词: 自组装, 两性杂双子表面活性剂, 耗散粒子动力学

Abstract:

Self-assembly behaviors of a series of zwitterionic heterogemini surfactants C$_{m}$H$_{2m+1}$-PO$^{4-}$-(CH$_{2}) _{2}$-N$^{+}$(CH$_{3})_{2}$-C$_{n}$H$_{2n+1}$, abbreviated as C$_{m}$-P-N-C$_{n}$ $(m, n$=9, 9; 9, 12; 9, 15; 9, 18; 12, 12; 12, 15; 12, 18; 15, 15; 15, 18 and 18, 18), have been investigated in aqueous solution with a dissipative particle dynamics (DPD) method. Morphologies such as sphere (S), rod (R), planar grid (PG), lamella (L), honeycomb (H), one-, two- and three-dimensional tunnels (1DT, 2DT and 3DT) have been observed. With increase of surfactant concentration in the aqueous solution, a distinct transition path S—R—PG—3DT—L—2DT—1DT is shown to be common for all simulated systems. Besides, the hydrophobic chain length has a significant influence on the self-assembly behaviors when $m\neq n$. Radial distribution function is an effective method for quantitative evaluation of interaction and relationship between each functional group in the C$_m$-P-N-C$_n$ molecule and water. The results provide an insight into self-assembly behaviors of zwitterionic heterogemini surfactants and corresponding applications.

Key words: self-assembly, zwitterionic heterogemini surfactant, dissipative particle dynamics

中图分类号:

O242.1

徐毅, 毛新建, 郭思宇, 冯剑. 两性杂双子表面活性剂在水溶液中的自组装行为: 耗散粒子动力学模拟[J]. 上海大学学报(自然科学版), 2018, 24(6): 912-924.

XU Yi, MAO Xinjian, GUO Siyu, FENG Jian. Self-assembly behaviors of zwitterionic heterogemini surfactant in aqueous solution: a dissipative particle dynamics simulation[J]. Journal of Shanghai University（Natural Science Edition）, 2018, 24(6): 912-924.

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