柔性聚合物链中纽结的拓扑依赖性混合
Topology-dependent mixing of knots in flexible polymer chains
查看机构详情
- Ashoka University（阿肖卡大学）
机构由 AI 辅助整理，请以论文原文为准。
浏览论文内容
中文总结 AI 辅助
通过粗粒化布朗动力学模拟，发现异质纽结对（$3_1\otimes 5_1$）比同质对（$3_1\otimes 3_1$）更易混合且占据更少轮廓，表明组成拓扑强烈影响柔性聚合物中多纽结组织。
中文摘要 AI 辅助
沿聚合物轮廓分布的多个纽结的组织方式可能敏感地依赖于组成纽结的拓扑结构。利用粗粒化布朗动力学模拟，我们在受控的归一化壁间距下研究了柔性聚合物中两个纽结的拓扑依赖性混合。我们使用基于轮廓的坐标来区分混合和去混合构型，比较了同质（$3_1\otimes 3_1$）和异质（$3_1\otimes 5_1$）纽结对。从部分重叠的构型出发，在中间壁间距下，$3_1\otimes 5_1$ 对在模拟时间窗口内比 $3_1\otimes 3_1$ 对更频繁地以混合构型出现。我们进一步发现，在归一化壁间距的中间范围内，$3_1\otimes5_1$ 对的混合产生一个复合纽结区域，该区域占据的聚合物轮廓比两个组成纽结在去混合构型中共同占据的轮廓要少得多。对于 $3_1\otimes3_1$ 对，相应的轮廓占用减少要小得多。这表明异质组成拓扑可以在复合构型中容纳于聚合物轮廓的较小部分内。这些结果确立了组成拓扑可以强烈影响柔性聚合物中多个纽结的组织。
英文摘要
The organization of multiple knots along a polymer contour can depend sensitively on the topology of the constituent knots. Using coarse-grained Brownian-dynamics simulations, we investigate topology-dependent mixing of two knots in a flexible polymer at controlled normalized wall separation. We compare homogeneous ($3_1\otimes 3_1$) and heterogeneous ($3_1\otimes 5_1$) knot pairs using a contour-based coordinate that distinguishes mixed and demixed configurations. Starting from partially overlapping configurations, the $3_1\otimes 5_1$ pair is observed in mixed configurations more frequently over the simulation time window than the $3_1\otimes 3_1$ pair at intermediate wall separation. We further find that, over the intermediate range of normalized wall separation, mixing of the $3_1\otimes5_1$ pair produces a composite knotted region that occupies substantially less polymer contour than the two constituent knots collectively occupy in demixed configurations. The corresponding reduction in contour occupancy is much smaller for the $3_1\otimes3_1$ pair. This indicates that the heterogeneous constituent topologies can be accommodated within a smaller portion of the polymer contour in the composite configuration. These results establish that constituent topology can strongly influence multiple-knot organization in flexible polymers.
