A reactive coarse-grained model for polydisperse polymers. (19th August 2016)

• Record Type: Journal Article
• Authors: Deng, Binghui; Shi, Yunfeng
• Is Part Of: Polymer. Volume 98(2016)
• Page Start: 88
• Page End: 99
• Publication Date: 2016-08-19
• Subjects: Molecular dynamics -- Reactive force field -- Polydispersity; Polymers -- Periodicals; Polymerization -- Periodicals; Polymères -- Périodiques; Polymérisation -- Périodiques; 547.7
• DOI: 10.1016/j.polymer.2016.06.018
• Languages: English
• ISSNs: 0032-3861

Abstract

Abstract: 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). Graphical abstract: Highlights: A reactive coarse-grained model capable of step-growth polymerization is proposed. The resulting linear polymer chains follow the Flory-Schulz distribution. Both chemical reaction and polydispersity affect diffusion of polymer melts. Both strain rate and polydispersity affect mechanical response of polymer glass.