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Effects of Topological Constraints on Penetration Structures of Semi-Flexible Ring Polymers
oleh: Fuchen Guo, Ke Li, Jiaxin Wu, Linli He, Linxi Zhang
Format: | Article |
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Diterbitkan: | MDPI AG 2020-11-01 |
Deskripsi
The effects of topological constraints on penetration structures of semi-flexible ring polymers in a melt are investigated using molecular dynamics simulations, considering simultaneously the effects of the chain stiffness. Three topology types of rings are considered: 0<sub>1</sub>-knot (the unknotted), 3<sub>1</sub>-knot and 6<sub>1</sub>-knot ring polymers, respectively. With the improved algorithm to detect and quantify the inter-ring penetration (or inter-ring threading), the degree of ring threading does not increase monotonously with the chain stiffness, existing a peak value at the intermediate stiffness. It indicates that rings interpenetrate most at intermediate stiffness where there is a balance between coil expansion (favoring penetrations) and stiffness (inhibiting penetrations). Meanwhile, the inter-ring penetration would be suppressed with the knot complexity of the rings. The analysis of effective potential between the rings provides a better understanding for this non-monotonous behavior in inter-ring penetration.