Sikorski Andrzej, Romiszowski Piotr
Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warszawa, Poland.
J Chem Phys. 2004 Apr 15;120(15):7206-11. doi: 10.1063/1.1687317.
A model of star-branched polymer chains confined in a slit formed by two parallel surfaces was studied. The chains were embedded to a simple cubic lattice and consisted of f=3 branches of equal length. The macromolecules had the excluded volume and the confining surfaces were impenetrable for polymer segments. No attractive interactions between polymer segments and then between polymer segments and the surfaces were assumed and therefore the system was a thermal. Monte Carlo simulations were carried out employing the sampling algorithm based on chain's local changes of conformation. Lateral diffusion of star-branched chains was studied. Dynamic properties of star-branched chains between the walls with impenetrable rod-like obstacles were also studied and compared to the previous case. The density profiles of polymer segments on the slit were determined. The analysis of contacts between the polymer chain and the surfaces was also carried out.
研究了一种由两个平行表面形成的狭缝中受限的星型支化聚合物链模型。这些链嵌入到简单立方晶格中,由长度相等的f = 3个分支组成。大分子具有排除体积,限制表面对聚合物链段不可穿透。假设聚合物链段之间以及聚合物链段与表面之间不存在吸引相互作用,因此该系统是一个热系统。采用基于链构象局部变化的采样算法进行蒙特卡罗模拟。研究了星型支化链的横向扩散。还研究了带有不可穿透棒状障碍物的壁之间星型支化链的动力学性质,并与之前的情况进行了比较。确定了狭缝中聚合物链段的密度分布。还对聚合物链与表面之间的接触进行了分析。