文献类型：会议论文

英文题名：Density functional theory of square-well chain mixtures near solid surface

作者：Zhang, Shuling[1]; Cai, Jun[1]; Liu, Honglai[1]; Hu, Ying[1]

机构：[1]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

会议论文集：Yangtze Conference on Fluids and Interfaces

会议日期：OCT 12-18, 2002

会议地点：NANJING, PEOPLES R CHINA

语种：英文

外文关键词：density functional theory; square-well chain mixture; reference interaction site model; Helmholtz energy

摘要：A density functional theory is developed for square-well chain mixtures near a hard wall or a square-well wall. The Helmholtz free energy functional is divided into two parts, an ideal-gas contribution and an excess contribution. The later is constructed based on weighting density approximation and coarse graining approximation. For simplicity, a Heaviside function is used as the weighting function. To calculate the density profiles of beads, a direct iterative algorithm combined with a relaxation factor is used. A single chain simulation in an effective field is needed in each iterative step. The theoretical results are in good agreement with Monte Carlo simulation.