Topological Rigidification of Flexible Polymers in Solution

JF Douglas and F Vargas-Lara, 9TH INTERNATIONAL CONFERENCE ON TIMES OF POLYMERS AND COMPOSITES: FROM AEROSPACE TO NANOTECHNOLOGY, 1981, 020005 (2018).

DOI: 10.1063/1.5045867

We use molecular dynamic simulations on a coarse-grained model for flexible polymers in solution to study how molecular topology affects the intrinsic rigidity of polymeric chains. In particular, we study how polymeric "topological complexity", defined by the minimum number of crossing in knotted polymers, m and polymer functionality, f, or arm number in regular star polymers, affects the chain rigidity measured through the determination of the chain persistence length, 1(p). We find that increasing these topological constraints leads to a progressive increase in 1(p). These topologically induced changes in rigidity, which also occur in the polymer melt state, have significant relevance for understanding the miscibility of topologically constrained polymers and regulating binding strength in biological macromolecules.

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