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嵌段共聚物在本体或在选择性溶剂中可以通过微相分离或自组装形成各种各样的纳米结构,如层状相、球状、棒状及碟状胶束、双层膜、囊泡、纳米管等.这些纳米结构在药物输送、微电子学、先进材料等领域具有令人瞩目的应用前景.因此,研究嵌段共聚物形成纳米有序结构的过程以及理解复杂纳米结构的形成机理具有非常重要的意义.由于嵌段共聚物纳米聚集结构的复杂性,计算机模拟目前已成为研究嵌段共聚物微相分离和自组装的重要手段之一.主要综述了介观模拟方法在嵌段共聚物纳米结构设计方面的一些重要进展,其中将对耗散粒子动力学、自洽场理论方法、动态密度泛函理论、蒙特卡罗模拟方法进行重点阐述。
Block copolymers in the bulk or in selective solvents can be micro-phase separation or self-assembly to form a variety of nanostructures, such as lamellar phase, spherical, rod and disk micelles, bilayers, vesicles, Nanotubes, etc. These nanostructures have very promising applications in the fields of drug delivery, microelectronics, advanced materials, etc. Therefore, the study of the formation of nanostructured structures by block copolymers and the understanding of the formation mechanism of complex nanostructures have Very important.Due to the complexity of nano-aggregate structure of block copolymer, computer simulation has become one of the important means to study the separation and self-assembly of micro-phase of block copolymer.Mainly overview of the mesoscopic simulation method in the block copolymerization Some important advances in the design of nanostructures will be focused on dissipative particle dynamics, self-consistent field theory, dynamic density functional theory, and Monte Carlo simulation methods.