Persistence homology of entangled rings

Abstract

Topological constraints (TCs) between polymers determine the behavior of complex fluids such as creams, oils, and plastics. Most of the polymer solutions used in everyday life employ linear chains; their behavior is accurately captured by the reptation and tube theories which connect microscopic TCs to macroscopic viscoelasticity. On the other hand, polymers with nontrivial 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 characterize TCs in polymeric solutions and show its power in characterizing TCs of entangled rings. We analyze large-scale molecular dynamics 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 polymer behavior. 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 neighbors slowly grow with ring 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.