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Motion of Star-Branched Chains in a Nanochannel. A Monte Carlo Study

机译:星支链在纳米通道中的运动。蒙特卡洛研究

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In order to determine the structure and dynamic properties of polymers systems in a random environment we developed and studied an idealized model. Properties of the model of confined linear and branched polymer chains were studied by means of the Monte Carlo method. Model chains were built of statistical segments and embedded to a simple cubic lattice. Then, the polymers were put into a tube formed by four impenetrable surfaces. A Metropolis-like sampling Monte Carlo algorithm was used to determine the static and dynamic properties of these model macromolecules. The influence of the size of the confinement (the tube diameter) and the chain length on polymer properties was studied. The universal behavior of confined polymer linear chains under consideration was found and discussed. The long-time (diffusion) dynamic properties of the system were also studied. The differences in the mobility of chains depending on the number of branches was shown and discussed – stars with an even number of arms exhibited the ballistic motion at certain conditions. The possible mechanism of the chain’s motion was discussed.
机译:为了确定随机环境中聚合物系统的结构和动力学性质,我们开发并研究了理想化模型。利用蒙特卡洛方法研究了线性和支链聚合物链模型的性能。模型链由统计段构成,并嵌入到简单的立方格中。然后,将聚合物放入由四个不可渗透的表面形成的管中。使用类似于Metropolis的采样Monte Carlo算法来确定这些模型大分子的静态和动态特性。研究了限制尺寸(管径)和链长对聚合物性能的影响。发现并讨论了约束聚合物线性链的普遍行为。还研究了系统的长期(扩散)动态特性。展示并讨论了取决于分支数量的链条活动性的差异–在特定条件下,具有偶数臂的恒星表现出弹道运动。讨论了链条运动的可能机制。

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