论文标题
纠缠戒指的持久性同源
Persistence Homology Of Entangled Rings
论文作者
论文摘要
聚合物之间的拓扑约束(TC)决定了复杂液体(例如乳霜,油和塑料)的行为。每天使用的大多数聚合物解决方案都采用线性链。它们的行为是通过将微观TC与宏观粘弹性联系起来的Roptation和Tube Tube理论准确捕获的。另一方面,具有非平凡拓扑的聚合物(例如戒指)对新技术有着巨大的希望,但构成了一个具有挑战性的问题,因为它们不遵守标准理论。此外,拓扑不变性 - 即,如果准备好环,环必须保持不结的且没有链接 - 排除了任何严重的分析处理。在这里,我们提出了一种明确的,无参数的算法来表征聚合物溶液中的TC,并在表征恩纳格环的TC方面表现出其力量。我们通过持续的同源性分析了大规模分子动力学(MD)模拟,这是一种关键的数学工具,可从大型数据集中提取强大的拓扑信息。这种方法使我们能够识别特定于环的TC,我们称之为“同源线程”(H线程)并将其连接到聚合物的行为。它还使我们能够以一种具有物理吸引力且明确的方式识别比例依赖性循环,这些循环已经避免了到目前为止的精确量化。我们发现,虽然螺纹邻居随环的长度慢慢生长,但随后的TC在渐近极限中也很广泛。我们提出的方法不仅限于环聚合物,并且可以在通用聚合物材料中研究TCS的更广泛应用。
Topological constraints (TCs) between polymers determine the behaviour of complex fluids such as creams, oils and plastics. Most of the polymer solutions used every day life employ linear chains; their behaviour is accurately captured by the reptation and tube theories which connect microscopic TCs to macroscopic viscoelasticity. On the other hand, polymers with non-trivial topology, such as rings, hold great promise for new technology but pose a challenging problem as they do not obey standard theories; additionally, topological invariance -- i.e. the fact that rings must remain unknotted and unlinked if prepared so -- precludes any serious analytical treatment. Here we propose an unambiguous, parameter-free algorithm to characterise TCs in polymeric solutions and show its power in characterising TCs of entnagled rings. We analyse large-scale molecular dynamics (MD) simulations via persistent homology, a key mathematical tool to extract robust topological information from large datasets. This method allows us to identify ring-specific TCs which we call "homological threadings" (H-threadings) and to connect them to the polymers' behaviour. It also allows us to identify, in a physically appealing and unambiguous way, scale-dependent loops which have eluded precise quantification so far. We discover that while threaded neighbours slowly grow with the rings' length, the ensuing TCs are extensive also in the asymptotic limit. Our proposed method is not restricted to ring polymers and can find broader applications for the study of TCs in generic polymeric materials.