动态密度泛函理论在梳型共聚物自组装中应用.pdfVIP

Self-assembly of Comb Copolymers by Dynamic Density Functional Theory Xiaoyan Yan1,2, and Haojun Liang1,2∗ 1. Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, People’s Republic of China, 2. Department of Polymer Science and Engineering University of Science and Technology of China, Hefei, Anhui, 230026, People’s Republic of China Abstract Using the dynamic mean-field density functional method, we explore microphase of ABC comb copolymers in a two-dimensional space. Simulations are carried out for different copolymer architectures. The application of this method to comb copolymers melts leads to some microphases patterns, such as corolla, lamellae and knitting nap pattern, etc. By systematically varying the Flory-Huggins parameters, phase diagrams are made for the two different systems. When both volume fractions and interaction energies of three species are same for the two systems, the stable microphases depend greatly on their architectures. Keywords ：computer simulation，block copolymer ，self-assembly ∗ To whom all correspondence should be addressed: hjliang@ -1- Introduction The self-assembly of block copolymers has received considerable attention. These block copolymers may exhibit a variety of ordered microstructures with domain scales of 10-100nm, such as body-centered-cubic (BCC) spheres, hexagonally ordered cylinders (HEX), lamellar (LAM), knitting pattern (KP)