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Threading of Unconcatenated Ring Polymers at HighConcentrations: Double-Folded vs Time-Equilibrated Structures

机译:未连接的环状聚合物的高穿线度浓度:双重折叠与时间均衡的结构

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摘要

Unconcatenated ring polymers in concentrated solutions and melt are remarkably well described as double-folded conformations on randomly branched primitive trees. This picture though contrasts recent evidence for extensive intermingling between close-by rings in the form of long-lived topological constraints or threadings. Here, we employ the concept of ring minimal surface to quantify the extent of threadings in polymer solutions of the double-folded rings vs rings in equilibrated molecular dynamics computer simulations. Our results show that the double-folded ring polymers are significantly less threaded compared to their counterparts at equilibrium. Second, threadings form through a slow process whose characteristic time-scale is of the same order of magnitude as that of the diffusion of the rings in solution. These findings are robust, being based on universal (model-independent) observables as the average fraction of threaded length or the total penetrations between close-by rings and the corresponding distribution functions.
机译:浓缩溶液和熔体中未连接的环状聚合物被很好地描述为随机分支的原始树上的双重构象。但是,这张图片与最近的证据相反,这些证据以长寿命拓扑约束或线程的形式广泛混合在相邻的环之间。在这里,我们采用环最小表面的概念来量化双链环与平衡分子动力学计算机模拟中环的聚合物溶液中的穿线程度。我们的结果表明,与处于平衡状态的双环聚合物相比,双环聚合物的螺纹明显更少。其次,穿线是通过一个缓慢的过程形成的,其特征时间尺度与溶液中环的扩散程度相同。这些发现是可靠的,基于通用的(与模型无关的)可观测值,即螺纹长度的平均分数或相邻环与相应分布函数之间的总穿透深度。

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