Kuriata Aleksander, Sikorski Andrzej
Department of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland.
J Mol Model. 2015 Mar;21(3):56. doi: 10.1007/s00894-015-2605-5. Epub 2015 Feb 21.
In order to determine the structure of polymer films formed of cyclic chains (rings) we developed and studied a simple coarse-grained model. Our main goal was to check how the percolation and jamming thresholds in such a system were related to the thresholds obtained for linear flexible chains system, i.e., how the geometry of objects influenced both thresholds. All atomic details were suppressed and polymers were represented as a sequence of identical beads and the chains were embedded to a square lattice (a strictly 2D model). The system was athermal and the excluded volume was the only potential introduced. A random sequential adsorption algorithm was chosen to determine the properties of a polymer monolayer. It was shown that the percolation threshold of cyclic chains was considerably higher than those of linear flexible chains while the jamming thresholds for both chain architectures are very similar. The shape of adsorbed cyclic chains was found to be more prolate when compared to average single chain.
为了确定由环状链(环)形成的聚合物薄膜的结构,我们开发并研究了一个简单的粗粒化模型。我们的主要目标是检验这样一个系统中的渗流阈值和堵塞阈值如何与线性柔性链系统的阈值相关,即物体的几何形状如何影响这两个阈值。所有原子细节都被忽略,聚合物被表示为一系列相同的珠子,并且链被嵌入到一个正方形晶格中(一个严格的二维模型)。该系统是无热的,并且排除体积是唯一引入的势能。选择随机顺序吸附算法来确定聚合物单层的性质。结果表明,环状链的渗流阈值明显高于线性柔性链的渗流阈值,而两种链结构的堵塞阈值非常相似。与平均单链相比,发现吸附的环状链形状更呈长形。