화학공학소재연구정보센터
Journal of Polymer Science Part B: Polymer Physics, Vol.55, No.2, 169-177, 2017
Unusual Dynamics of Ring Probes in Linear Matrices
We perform Monte Carlo simulations of ring and linear polymers in linear matrices, and investigate the diffusivity of the probes. As the matrix chain length N-m is increased from 10 to 300 monomers, the diffusivity D-l of a linear probe (N-l=300) decreases monotonically, while that of a ring probe D-r varies non-monotonically, with a peak around N-m approximate to 30-75. We perform additional simulations with a single probe molecule (N-r=N-l=150) in a linear matrix (N-m=10-150). The nonmonotonicity in D-r persists even after ring-ring interactions are eliminated. Topology dependent differences in the short-time dynamics of the probes are observed; unlike linear probes, mean-squared displacements of ring probes depend on N-m. Primitive path analysis suggests that the difference in dynamics originates from differences in entanglement structure. For linear probes, the degree of entanglement is independent of N-m. For ring probes, we observe two regimes: when N-m is small, the number of threadings decreases as N-m increases, eventually transitioning to a plateau. In the small N-m regime, the change in the degree of entanglement offsets the change in the mobility of the matrix chains, leading to a nonmonotonic variation in D-r. (C) 2016 Wiley Periodicals, Inc.