文献类型：期刊文献

英文题名：Modeling Swelling Behavior of Thermoresponsive Polymer Brush with Lattice Density Functional Theory

作者：Lian, Cheng[1,2];Wang, Le[3];Chen, Xueqian[4];Han, Xia[1,2];Zhao, Shuangliang[5];Liu, Honglai[1,2];Hu, Ying[1,2]

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]Rice Univ, Dept Chem & Biomol Engn, Houston, TX 77005 USA;[4]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[5]E China Univ Sci & Technol, Dept Chem Engn, Shanghai 200237, Peoples R China

年份：2014

卷号：30

期号：14

起止页码：4040

外文期刊名：LANGMUIR

收录：;EI(收录号：20141717621713);WOS:【SCI-EXPANDED(收录号:WOS:000334657800016)】；

基金：This work is supported by the National Basic Research Program of China (Grant 2014CB748500), the National Natural Science Foundation of China (Grants 91334203, 21306042, and 21176065), the 111 Project of Ministry of Education of China (Grant B08021), the Natural Science Foundation of Shanghai (Grant 13ZR1410800), and the Fundamental Research Funds for the Central Universities.

语种：英文

外文关键词：Density functional theory - Lattice theory - Phase diagrams

摘要：A key problem in designing thermoresponsive polymer brushes on a solid surface is to find a relation between the targeted thermoresponsive properties and controllable conditions. Usually, a temperature-thickness curve showing the heating-induced swelling behavior of polymer brushes is chosen as the relation by either experimental or theoretical investigation. In this work, a lattice density functional theory (LDFT) developed previously is employed to investigate the temperature-thickness curves for five different types of polymer brushes, where the density profiles of polymer brushes calculated by LDFT are compared directly with simulation. It is found that the thermoresponsive behavior of a polymer brush can be characterized by the bulk phase behaviors of its corresponding polymer solution, including UCST, LCST, both UCST and LCST, closed LOOP and hourglass-shaped, which implies that the bulk phase diagram of polymer solutions can help us to find an appropriate polymer brush for a targeted thermoresponsive behavior. As an example, we show that the swelling behavior of a thermoresponsive polymer brush found in the experiment could be predicted by our LDFT results with the bulk phase diagram of real polymer solution only.