A reactive coarse-grained model for polydisperse polymers

Abstract

a b s t r a c t 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).

Solvent Effect on the Diffusion of Unentangled Linear Polymer Melts

“…We utilized a coarse-grained polymer model developed and detailed in our previous work . The model is briefly described below for the sake of completeness.…”

“…The model is briefly described below for the sake of completeness. Note that we have carried out extensive studies to demonstrate the model from various aspects, including the static, kinetic, dynamic, and mechanical properties in ref . This coarse-grained model consists of bifunctional A and B particles (identical particle attributes except for the particle type) with pairwise interactions.…”

“…Here we carried out extensive molecular dynamics (MD) simulations to study the effect of monodisperse and polydisperse solvent chains on the diffusion of tagged chains in the unentangled regime using a coarse-grained model developed in our previous work . The results indicate that the diffusivity of tagged chains can be written as a power law form as a function of its chain length for monodisperse solvent chain systems.…”

Reduced Plastic Dilatancy in Polymer Glasses

“…Argon et al, found that plastic relaxation was induced by repeatable nucleation of shear transformations that leads to dilatancy in polypropylene [18] while the opposite behavior was observed in polycarbonate. [19] Although there have been extensive studies on mechanical behaviors of glassy polymers under plastic deformation via molecular dynamics simulations, [20][21][22][23][24][25] and a few reviews, [7,26,27] the quantitative relationships between deformation dilatancy and plastic relaxation events are yet to be fully understood.…”

Dynamic self-assembly of ‘living’ polymeric chains

“…It consists of three types of particles: A, B and C, representing linkers (ligands) and anchors (nanoparticles). The force field used here is a modified Lennard-Jones (mLJ) potential [27,28], which differs from the conventional smoothed () . As B particles can be considered as patches to A particles, they are not shown for the sake of clarity.…”