摘要
提出一个固液界面高分子吸附的格点密度泛函理论。该理论解释了相邻格点的相互作用以及由高分子链连接导致的长程相关性。在均相混合Helmholtz自由能和简单加权方法的基础上,构建了一个包含局域和非局域贡献的Hemholtz自由能泛函。该理论所预测的密度分布与计算机模拟结果吻合很好,与Scheutjens-Fleer理论结果相比有明显的改进。
A lattice density functional theory for polymer adsorption at solid-liquid interface presented in this paper may account for the nearest-neighbour interactions and the long-range correlations due to chain connectivity. Based on a bulk Helmhohz free energy of mixing and a simple weighting procedure, a Helmholtz free energy function containing both local and nonlocal contribution are constructed. The theory predicts density distributions in excellent agreement with the simulation results, and shows prominent improvement over the classical Scheutjens-Fleer theory.
出处
《华东理工大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2007年第6期746-749,834,共5页
Journal of East China University of Science and Technology
基金
国家自然科学基金(20490204
20676030)
上海市高校网格E-研究院(200303)
教育部博士点基金(20050251004)资助项目
关键词
固液界面
吸附
高分子
格点密度泛函
密度分布
solid-liquid interface
adsorption
polymer
lattice density function
density distributions
