Thermoreversible Associating Polymer Networks: I. Interplay of Thermodynamics, Chemical Kinetics, and Polymer Physics

Abstract

Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in separating the effects of thermodynamics and chemical kinetics on the dynamics and mechanics of these systems, and is extensible to arbitrarily nonequilibrium situations and nonlinear mechanical properties. We examine the model's quiescent (and heterogeneous) dynamics, nonequilibrium chemical dynamics, and mechanical properties. Many of our results may be understood in terms of the crossover from diffusion-limited to kinetically-limited sticky bond recombination, which both influences and is influenced by polymer physics, i. e. the connectivity of the parent chains.

Many minor revisions; accepted for publication in JCP

References in corpus (6)

• Topological analysis of polymeric melts: Chain length effects and fast-converging estimators for entanglement length
• Comparison of Dissipative Particle Dynamics and Langevin thermostats for out-of-equilibrium simulations of polymeric systems
• Reversible Gel Formation of Triblock Copolymers Studied by Molecular Dynamics Simulation
• Phase Transition with Non-Thermodynamic States in Reversible Polymerization
• Rheological Study of Transient Networks with Junctions of Limited Multiplicity
• Reaction kinetics of coarse-grained equilibrium polymers: a Brownian Dynamics study

Cited by in corpus (11)

• Stress relaxation, dynamics and plasticity of transient polymer networks
• Harnessing entropy to enhance toughness in reversibly crosslinked polymer networks
• A parallel algorithm for step- and chain-growth polymerization in Molecular Dynamics
• Influence of weak reversible cross-linkers on entangled polymer melt dynamics
• Dynamics of Associative Polymers with High Density of Reversible Bonds
• Entropy driven thermo-gelling vitrimer
• Non-extensive super-cluster states in aggregation with fragmentation
• The Aggregation Kinetics of a Simulated Telechelic Polymer
• Universal scaling and characterisation of gelation in associative polymer solutions
• Nonlinear mechanics of thermoreversibly associating dendrimer glasses
• Field-theoretical approach to a dense polymer with an ideal binary mixture of clustering centers