物理化学学报 >> 2014, Vol. 30 >> Issue (4): 646-653.doi: 10.3866/PKU.WHXB201402122

理论与计算化学 上一篇    下一篇

三嵌段共聚物和两嵌段共聚物在水溶液中共混自组装成多室胶束结构的耗散粒子动力学模拟

徐博深, 赵英, 沈显良, 丛悦, 殷秀梅, 王新鹏, 苑青, 于乃森, 董斌   

  1. 大连民族学院物理与材料工程学院, 纳米光子学研究所, 辽宁大连116600
  • 收稿日期:2013-12-02 修回日期:2014-02-11 发布日期:2014-03-31
  • 通讯作者: 赵英, 董斌 E-mail:zhaoyingmpi2006@gmail.com;dong@dlnu.edu.cn
  • 基金资助:

    国家自然科学基金(21203179,11274057,51102036),国家重点基础研究发展规划项目(973)(2012CB626801),中央高校自主研究基金(DC13010219.B)和辽宁省科学技术项目(2012222009)资助

Dissipative Particle Dynamics Simulation of Multicompartment Micelles Self-Assembled from a Blend of Triblock Copolymers and Diblock Copolymers in an Aqueous Solution

XU Bo-Shen, ZHAO Ying, SHEN Xian-Liang, CONG Yue, YIN Xiu-Mei, WANG Xin-Peng, YUAN Qing, YU Nai-Sen, DONG Bin   

  1. Institute of Nano-Photonics, School of Physics and Materials Engineering, Dalian Nationalities University, Dalian 116600, Liaoning Province, P. R. China
  • Received:2013-12-02 Revised:2014-02-11 Published:2014-03-31
  • Contact: ZHAO Ying, DONG Bin E-mail:zhaoyingmpi2006@gmail.com;dong@dlnu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21203179, 11274057, 51102036), National Key Basic Research Program of China (973) (2012CB626801), Fundamental Research Funds for the Central Universities, China (DC13010219.B), and Science and Technology Project of Liaoning Province, China (2012222009).

摘要:

利用耗散粒子动力学模拟研究了在水溶液中混合不同的线形三嵌段共聚物AxByCz和线形两嵌段共聚物AmBn对多室胶束的形貌多样性的影响. 通过改变线形的三嵌段共聚物和两嵌段共聚物的链长来寻找多室胶束的形成条件. 由线形三嵌段共聚物和线形两嵌段共聚物的不同混合形成的多室胶束结构是多种多样的,例如“蠕虫状”胶束、“汉堡包”胶束、“球上球”胶束、“核-壳-壳”胶束等等. 多室胶束的整体形貌和内部结构的控制都可以从线形三嵌段共聚物和两嵌段共聚物的二元共混得到. 为了表征获得的多室胶束结构,我们计算了密度图和成对分布函数图. 在此工作中,可以获得和观察到复杂的多室胶束. 结果表明,简单地混合线形的三嵌段共聚物和线形的两嵌段共聚物是一个控制多室胶束形貌和结构的有效方法,在工程实验中可以更简单更经济地形成多室胶束结构. 因此,在设计新的多室胶束方面,聚合物共混仍然是未来值得更加关注的一个话题.

关键词: 耗散粒子动力学模拟, 多室胶束, 嵌段共聚物, 形貌

Abstract:

A dissipative particle dynamics simulation was performed to study the influence of blending different linear triblock copolymers AxByCz and linear diblock copolymers AmBn in an aqueous solution on the morphology diversity of the formed multicompartment micelles. The chain lengths of the linear triblock copolymers and diblock copolymers were varied to find the conditions of the formation of multicompartment micelles. The multicompartment micelle morphologies formed by the different blends of linear triblock copolymer and linear diblock copolymer are various, such as "worm-like" micelles, "hamburger" micelles, "sphere on sphere" micelles, and "core-shell-corona" micelles etc. Controlling the overall morphology and inner structure of the multicompartment micelles was possible using binary blends of a linear triblock copolymer and a diblock copolymer. The density profiles and the pair distribution function were calculated to characterize the structures of the obtained multicompartment micelles. In this work, by blending a linear triblock copolymer and a linear diblock copolymer, complex multicompartment micelles were prepared and characterized. This work shows that simply blending linear triblock copolymers and linear diblock copolymers is an effective way to control the morphology and structure of multicompartment micelles. This is more economical and easy to form multicompartment micelles in the engineering experiments. Therefore, the blending of copolymers should be given more attention in future for the design of new multicompartment micelles.

Key words: Dissipative particle dynamics simulation, Multicompartment micelles, Block copolymer, Morphology

MSC2000: 

  • O641