Mechanical properties of high-performance elastomeric nanocomposites: a sequential mesoscale simulation approach

Abstract

The incorporation of nanoparticles into elastomeric block copolymers affords engineers an opportunity to obtain polymer nanocomposites that potentially rival the most advanced materials in nature. A computationally efficient simulation method that utilized MesoDyn for the morphologies and the lattice spring model (LSM) for the mechanical properties was adopted in this work. The simulation results show that the selective distribution of nanoparticles in hard or soft segment microdomains of block copolymers will narrow the phase domain size in bicontinuous structures. The Zener model was incorporated into pure elastic LSM to capture the stress relaxation behavior. Mechanical tests reveal that the stress transfer between the polymer matrix and nanoparticles in different composites is critical to the stiffness enhancement. In dispersed structures, adding nanoparticles in a hard microdomain can increase the elastic modulus and maintain high extensibility without impairing its viscosity dramatically. The methods developed in this work yield guidelines for formulating elastomeric nanocomposites with desired macroscopic mechanical responses.

Mesoscopic Model for the Simulation of Dynamic Mechanical Properties of Filled Elastomers: Model Construction and Parameterization

“…In ref , the author uses coarse-grained simulations based on iterative Boltzmann applied to a model system of silica nanoparticles embedded in atactic polystyrene to study the structural and dynamic properties of the interfacial region and its dependency on different parameters such as the matrix and grafted polymer chain length, grafting density, and so forth. In ref , the authors combine a morphological model based on density functional theory, with a micromechanical model to relate the mechanical response of complex polymer nanocomposites without large-scale computations. This, in principle, is the same type of integration followed in this work, albeit based on different approaches to both the morphology and the mechanics.…”

“…This, in principle, is the same type of integration followed in this work, albeit based on different approaches to both the morphology and the mechanics. In addition, the author’s focus in ref is on general concepts such as the hardening effect of nanoparticles integrated inside soft or hard polymer domains. In ref , the authors use atomistic modeling in large-scale molecular dynamics simulations of sulfur-cured polybutadiene (PB) and nanosilica-filled PB composites.…”

Multiscale Simulation of Branched Nanofillers on Young’s Modulus of Polymer Nanocomposites

“…The simulation of heterogeneous materials by LSM is achieved through assigning force constants to individual bonds depending upon the composition on each grid and thereby avoiding complicated mesh generation in FEM. However, the Born LSM adopted in this work [32,33] is only valid under small strain, and the input structure is considered as the equilibrium structure, where the LSM cannot be used to study the micro-structural evolution. Therefore, micro-scale or meso-scale simulation methods (such as molecular dynamics (MD) simulation [34]) are required to study the spatial organization of particles.…”