Toward an Improved Description of Constraint Release and Contour Length Fluctuations in Tube Models for Entangled Polymer Melts Guided by Atomistic Simulations
作者： Pavlos S. Stephanou , Chunggi Baig , Vlasis G. Mavrantzas
关键词: Function (mathematics) 、 Molecular dynamics 、 Statistical physics 、 Constraint (information theory) 、 Polymer 、 Physics 、 Reptation 、 Tube (fluid conveyance) 、 Chain (algebraic topology) 、 Polyethylene
摘要: By mapping atomistic trajectories accumulated in the course of long molecular dynamics simulations onto tube model for mono- and bidisperse polyethylene cis-1,-4 trans-1,4-polybutadiene melts, we have computed contributions to chain entangled polymers from pure reptation, contour length fluctuation, constraint release. We find that diameter is same matrices with weight (MW) above characteristic value Me formation entanglements, but becomes larger MW below Me, agreement Viovy et al. hypothesis. Additional results segment survival probability function c(s,t) been used propose modifications dual Pattamaprom Leygue model.
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