文献类型：期刊文献

英文题名：A free-space density functional theory for polymer adsorption: Influence of packing effect on conformations of polymer

作者：Chen, Xueqian[1,2];Chen, Houyang[1,3];Liu, Honglai[1,3];Hu, Ying[1,3]

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 Phys, Shanghai 200237, Peoples R China;[3]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：2011

卷号：134

期号：4

外文期刊名：JOURNAL OF CHEMICAL PHYSICS

收录：;EI(收录号：20110613647535);WOS:【SCI-EXPANDED(收录号:WOS:000286897600116)】；

基金：This work is supported by the National Natural Science Foundation of China (Project Nos. 20736002, 20706013), the creative team development project of Ministry of Education of China (No. IRT0721), the 111 Project of Ministry of Education of China (No. B08021)

语种：英文

外文关键词：Conformations - Adsorption - Local density approximation - Free energy - Chains - Lattice theory

摘要：We propose a free-space density functional theory for polymer adsorption. The derivation within the framework of density functional theory leads to the splitting of the intrinsic free energy into an ideal-gas term and a residual term responsible for the intrinsic energy and the nonbonded interactions between monomers, respectively. A more reasonable treatment is adopted for the residual free energy to count for the monomer-monomer correlation underestimated by the local density approximation. An approach using propagators is proposed to calculate the single-chain partition function and the segment-density distributions, the three adsorption conformations as trains, loops, and tails are further described by propagators. Dirac's bra-ket notation used makes the derivation simpler and provides clearer physical meanings. The theoretical calculations for the adsorption of hard-sphere chains onto a nonadsorbing and an adsorbing hard wall show that the structure of the adsorption layer is strongly affected by the packing effect which has been underestimated by the previous lattice adsorption theory. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3533796]