Institut für Physik, Johannes-Gutenberg-Universität Mainz, D-55099 Mainz, Germany.
J Chem Phys. 2010 Nov 14;133(18):184901. doi: 10.1063/1.3494902.
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions by molecular dynamics methods and density functional theory. With increasing chain length, the monomer density profile exhibits a crossover to the star polymer limit. The distribution of polymer ends and the linear dimensions of individual polymer chains are obtained, while the inhomogeneous stretching of the chains is characterized by the local persistence lengths. The results on the structure factor of both single chain and full spherical brush as well as the range of applicability of the different theoretical tools are presented. Finally, a brief discussion of the experiment is given.
采用分子动力学方法和密度泛函理论研究了在良好溶剂条件下，各种链长和接枝密度下，末端接枝于排斥性球形纳米粒子的柔性聚合物的粗粒化模型。随着链长的增加，单体密度分布呈现出向星形聚合物极限的交叉。得到了聚合物末端的分布和单个聚合物链的线性尺寸，而链的不均匀拉伸则由局部持久长度来表征。给出了单链和全球形刷的结构因子以及不同理论工具的适用范围的结果。最后，简要讨论了实验。
