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聚合物-溶剂体系中的渗透:蒙特卡罗研究。

Percolation in polymer-solvent systems: a Monte Carlo study.

机构信息

Department of Chemistry, University of Warsaw, Pasteura 1, Warsaw 02-093, Poland.

出版信息

J Chem Phys. 2009 Dec 21;131(23):234901. doi: 10.1063/1.3273424.

Abstract

In this study we investigated the percolation in the system containing long flexible polymer chains. The system also contained explicit solvent molecules. The polymer chains were represented by linear sequences of lattice points restricted to a two-dimensional triangular lattice. The Monte Carlo simulations were performed applying the cooperative motion algorithm. The percolation thresholds and the critical exponents of chains and solvent molecules were determined. The influence of the chain length on the percolation was discussed. It was shown that the percolation threshold decreased strongly with the chain length, which is closely connected to changes in chains' structure with the decreasing polymer concentration. The critical exponent beta for all chains under consideration and for solvent molecules was found almost constant and close to the theoretical value 5/36.

摘要

在这项研究中,我们研究了含有长柔性聚合物链的体系中的渗流。该体系还包含明确的溶剂分子。聚合物链由限制在二维三角晶格上的晶格点的线性序列表示。蒙特卡罗模拟应用协同运动算法进行。确定了渗流阈值和链和溶剂分子的临界指数。讨论了链长对渗流的影响。结果表明,随着链长的增加,渗流阈值急剧下降,这与聚合物浓度降低时链结构的变化密切相关。对于所有考虑的链和溶剂分子,临界指数β几乎保持不变,接近于理论值 5/36。

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