Hafezi Mohammad-Javad, Sharif Farhad
Faculty of Engineering and Technology, Imam Khomeini International University, Qazvin, Iran.
Department of Polymer Engineering and Color Technology, Amirkabir University of Technology, 424Hafez Avenue, Tehran, Iran.
J Mol Graph Model. 2015 Nov;62:165-173. doi: 10.1016/j.jmgm.2015.09.005. Epub 2015 Sep 9.
Study on the effect of amphiphilic copolymers structure on their self assembly is an interesting subject, with important applications in the area of drug delivery and biological system treatments. Brownian dynamics simulations were performed to study self-assembly of the linear amphiphilic block copolymers with the same hydrophilic head, but hydrophobic tails of different lengths. Critical micelle concentration (CMC), gyration radius distribution, micelle size distribution, density profiles of micelles, shape anisotropy, and dynamics of micellization were investigated as a function of tail length. Simulation results were compared with predictions from theory and simulation for mixed systems of block copolymers with long and short hydrophobic tail, reported in our previous work. Interestingly, the equilibrium structural and dynamic parameters of pure and mixed block copolymers were similarly dependant on the intrinsic/apparent hydrophobic block length. Log (CMC) was, however; proportional to the tail length and had a different behavior compared to the mixed system. The power law scaling relation of equilibrium structural parameters for amphiphilic block copolymers predicts the same dependence for similar hydrophobic tail lengths, but the power law prediction of CMC is different, which is due to its simplifying assumptions as discussed here.
两亲性共聚物结构对其自组装的影响研究是一个有趣的课题，在药物递送和生物系统治疗领域有重要应用。进行了布朗动力学模拟，以研究具有相同亲水头部但疏水尾部长度不同的线性两亲性嵌段共聚物的自组装。研究了临界胶束浓度（CMC）、回转半径分布、胶束尺寸分布、胶束密度分布、形状各向异性以及胶束化动力学随尾部长度的变化。将模拟结果与我们之前工作中报道的长疏水尾和短疏水尾嵌段共聚物混合体系的理论和模拟预测进行了比较。有趣的是，纯嵌段共聚物和混合嵌段共聚物的平衡结构和动力学参数同样依赖于固有/表观疏水嵌段长度。然而，Log(CMC)与尾部长度成正比，并且与混合体系相比有不同的行为。两亲性嵌段共聚物平衡结构参数的幂律标度关系预测了类似疏水尾长度下的相同依赖性，但CMC的幂律预测不同，这是由于此处讨论的简化假设。
