文献类型：期刊文献

英文题名：Adsorption of copolymers in a selective nanoslit: A hybrid density functional theory

作者：Chen, Houyang[1,2];Cai, Jun[1,2];Ye, Zhencheng[1,2];Peng, Changjun[1,2];Liu, Honglai[1,2];Hu, Ying[1,2];Jiang, Jianwen[3]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China;[3]Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117576, Singapore

年份：2008

卷号：112

期号：32

起止页码：9568

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20083611520093);WOS:【SCI-EXPANDED(收录号:WOS:000258290000004)】；

语种：英文

外文关键词：Density functional theory - Block copolymers - Chains - Free energy - Nanostructures

摘要：A hybrid density functional theory (DFT) is developed for adsorption of copolymers in a selective nanoslit. The DFT incorporates a single-chain simulation for the ideal-gas free energy functional with two weighted density approximations for the residual free energy functional. The theory is found to be insensitive to the width parameter used in the weighted density. Theoretical predictions are in excellent agreement with simulation results in the segment density profiles and the adsorption configurations including tail, loop, and train for copolymers with various sequences over a wide range of surface affinity. The bridge conformation is also observed in multiblock copolymers. Ordered assembly is facilitated in copolymers with longer chain[block and at stronger attraction between segment B and the slit wall. While diblock copolymer shows the longest tail, alternating copolymer has the shortest. As the attraction between segment B and the slit wall increases, the average size and fraction decrease for tail, but increase for loop and train.