文献类型：期刊文献

英文题名：A new lattice density functional theory for polymer adsorption at solid-liquid interface

作者：Chen, Xueqian[1,2];Sun, Lei[1,2];Liu, Honglai[1,2];Hu, Ying[1,2];Jiang, Jianwen[3]

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

年份：2009

卷号：131

期号：4

外文期刊名：JOURNAL OF CHEMICAL PHYSICS

收录：;EI(收录号：20093312250794);WOS:【SCI-EXPANDED(收录号:WOS:000268613700083)】；

基金：This work is supported by the National Natural Science Foundation of China (Projects Nos. 20736002 and 20676030), Program for Changjiang Scholars and Innovative Research Team in University (Grant No. IRT0721), and the 111 Project (Grant No. B08021) of China and National University of Singapore.

语种：英文

外文关键词：adsorption; density functional theory; entropy; free energy; interface phenomena; lattice constants; long-range order; polymer solutions

摘要：We report a new lattice density functional theory for polymer solutions at the solid-liquid interface. The theory accounts for the nearest-neighbor interactions and the long-range correlations due to chain connectivity. A Helmholtz free-energy functional is developed with an exact free-energy functional expression for the ideal chains and a thermodynamic model of lattice polymer solutions for the excess contributions. The local and weighted density approximations are used to calculate the contributions due to the athermal entropy of mixing and the internal energy of mixing, respectively. Mayer function and propagator formalism are adopted to obtain the segment-density distributions for various conformations including adsorbed trains, tails, loops, and free polymers. The predicted density distributions of polymer adsorption are in good agreement with simulation results. The results imply that as a counterbalance between energy and conformational entropy, the weighted density approximation used in the functional can rationally capture the segment-segment correlations.