A reactive coarse-grained model for polydisperse polymers

POLYMER

卷:98

Article

Deng, Binghui¹  Shi, Yunfeng¹ 

[1] Rensselaer Polytech Inst, Dept Mat Sci & Engn, Troy, NY 12180 USA

关键词: Molecular dynamics;    Reactive force field;    Polydispersity;   

DOI  :  10.1016/j.polymer.2016.06.018

来源: Elsevier

【 摘 要 】

Most existing particle-based polymeric models are non-reactive, and usually constructed to be monodisperse. This deficiency limits the utilization of these models to understand the dependency of polymer properties on polydispersity. Here we report a coarse-grained model with pairwise interactions, yet is reactive and capable of in silico synthesis of polydisperse polymers in a step-wise manner. The polymerization of linear, branched, cross-linked and network polymers can be described by this reactive model. The chain length distribution of the resulting linear polymer agrees well with the Flory-Schulz distribution. The importance of polydispersity in polymer behaviors is highlighted in terms of kinetic (self-diffusivities of linear polymer melts) and mechanical properties (stress-strain responses of linear polymer glasses under uniaxial tension). (C) 2016 Elsevier Ltd. All rights reserved.

【 授权许可】

Free