文献类型：期刊文献

英文题名：Density functional theory of homopolymer mixtures confined in a slit

作者：Ye, Zhencheng[2]; Chen, Houyang[2]; Cai, Jun[2]; Liu, Honglai[1,2]; Hu, Ying[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

年份：2006

卷号：125

期号：12

外文期刊名：JOURNAL OF CHEMICAL PHYSICS

收录：;EI(收录号：20064110156453);WOS:【SCI-EXPANDED(收录号:WOS:000240877000042)】；

语种：英文

外文关键词：Approximation theory - Computer simulation - Homopolymerization - Probability density function

摘要：A density functional theory (DFT) is developed for polymer mixtures with shorted-ranged attractive interparticle interactions confined in a slit. Different weighting functions are used separately for the repulsive part and the attractive part of the excess free energy functional by applying the weighted density approximation. The predicted results by DFT are in good agreement with the corresponding simulation data indicating the reliability of the theory. Furthermore, the center-of-mass profiles and the end-to-end distance distributions are obtained by the single chain simulation; the predictions also agree well with simulation data. The results reveal that both the attraction of the slit wall and the temperature has stronger effect on longer chains than on shorter ones because the intrasegment correlation of chains increases with increasing chain length. (c) 2006 American Institute of Physics.