Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China.
J Phys Chem B. 2009 Nov 19;113(46):15256-62. doi: 10.1021/jp903570w.
The spontaneous vesicle formation and fusion of A(2n)(B(2))(n) (n = 2-10) type comb-like block copolymers with semiflexible hydrophobic backbone are studied via dissipative particle dynamics (DPD) simulations. By systemically varying the solvent condition, we construct a phase diagram to indicate the thermodynamically stable region for vesicles. The spontaneous fusion between the vesicles is studied, whose mechanism is as follows: first, a stalk is formed between the vesicles; then, the holes appear in both vesicles near the feet of the stalk; finally, the stalk bends to circle the holes and the fusion process is completed. This fusion pathway is similar to that observed in Monte Carlo simulations and dynamic self-consistent filed theory but different from those reported in coarse-grained molecular dynamics and DPD simulations. The main reason for the difference may be attributed to the molecular structures used in different simulation techniques.
通过耗散粒子动力学(DPD)模拟研究了具有半刚性疏水主链的 A(2n)(B(2))(n)(n=2-10)型梳状嵌段共聚物的自发囊泡形成和融合。通过系统地改变溶剂条件,我们构建了一个相图来表示囊泡的热力学稳定区域。研究了囊泡之间的自发融合,其机制如下:首先,在囊泡之间形成一个柄;然后,在靠近柄脚的两个囊泡中出现孔;最后,柄弯曲以环绕孔,融合过程完成。这种融合途径类似于在蒙特卡罗模拟和动态自洽场理论中观察到的途径,但与在粗粒化分子动力学和 DPD 模拟中报道的途径不同。差异的主要原因可能归因于不同模拟技术中使用的分子结构。