Borówko M, Rzysko W, Sokołowski S, Staszewski T
Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
J Chem Phys. 2007 Jun 7;126(21):214703. doi: 10.1063/1.2743399.
A density functional and Monte Carlo simulation study of end-grafted polymers immersed by simple fluids is presented. The polymer molecules are modeled as freely jointed tangent hard spheres with the end segments linked to the surface. The authors analyze an influence of the chain length, the grafting density, and a nature of solvent on the brush structure. Adsorption of hard-sphere mixtures on the modified surface is also discussed. The theory precisely approximates simulation data.
本文介绍了对简单流体浸没的端接枝聚合物进行的密度泛函和蒙特卡罗模拟研究。聚合物分子被建模为自由连接的切向硬球，其末端链段与表面相连。作者分析了链长、接枝密度和溶剂性质对刷状结构的影响。还讨论了硬球混合物在改性表面上的吸附。该理论精确地逼近了模拟数据。
