文献类型：期刊文献

英文题名：Density functional theory for the selective adsorption of small molecules on a surface modified with polymer brushes

作者：Xu, Yuli[2];Chen, Xueqian[1];Chen, Houyang[2];Xu, Shouhong[2];Liu, Honglai[2];Hu, Ying[2]

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

年份：2012

卷号：38

期号：4

起止页码：274

外文期刊名：MOLECULAR SIMULATION

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000300849000002)】；

基金：This work is supported by the National Natural Science Foundation of China (Project Nos 20736002 and 21076071), the creative team development project of Ministry of Education of China (No. IRT0721) and the 111 Project of Ministry of Education of China (No B08021).

语种：英文

外文关键词：density functional theory; weighted density approximation; polymer brushes; selective adsorption

摘要：A density functional method based on weighted density approximation is extended to study the selective adsorption of small molecules on a surface modified with end-grafted square-well chains. The excess part of the Helmholtz free energy functional is divided into two components: the hard sphere repulsion and the square-well attraction. The equation of state for hard sphere chain fluids developed by Liu et al. is used to calculate the repulsive part of the excess Helmholtz free energy functional, and the equation of state for square-well chain fluid with variable range developed by Li et al. is employed to calculate the attractive part. With this theoretical model, we examine the physical properties of the grafted polymer and the selective adsorption of small molecules on the modified surface.