Department of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland.
J Mol Model. 2013 Oct;19(10):4251-8. doi: 10.1007/s00894-013-1892-y. Epub 2013 Jun 14.
The structure of a two-dimensional film formed by adsorbed polymer chains was studied by means of Monte Carlo simulations. The polymer chains were represented by linear sequences of lattice beads and positions of these beads were restricted to vertices of a two-dimensional square lattice. Two different Monte Carlo methods were employed to determine the properties of the model system. The first was the random sequential adsorption (RSA) and the second one was based on Monte Carlo simulations with a Verdier-Stockmayer sampling algorithm. The methodology concerning the determination of the percolation thresholds for an infinite chain system was discussed. The influence of the chain length on both thresholds was presented and discussed. It was shown that the RSA method gave considerably lower thresholds for longer chains. This behavior can be explained by a different pool of chain conformations used in the calculations in both methods under consideration.
通过蒙特卡罗模拟研究了吸附聚合物链形成的二维膜的结构。聚合物链由晶格珠的线性序列表示，并且这些珠的位置被限制在二维正方形晶格的顶点上。采用两种不同的蒙特卡罗方法来确定模型系统的性质。第一种是随机顺序吸附（RSA），第二种是基于Verdier-Stockmayer 采样算法的蒙特卡罗模拟。讨论了确定无限链系统渗透阈值的方法。给出并讨论了链长对两个阈值的影响。结果表明，对于较长的链，RSA 方法给出的阈值要低得多。这种行为可以通过在这两种方法中计算中使用的不同链构象池来解释。
