Multiscale Modeling of Polymer–Nanotube Nanocomposites

Abstract

Ever since the successful formation of carbon nanotube (CNT)-based polymer composites was first reported, research into their synthesis, measurement and characterization, and modeling and analysis has extensively grown to become a mainstream field of advanced materials science. This chapter briefly summarizes the various multiscale computational modeling approaches for CNT-polymer nanocomposites at various length scales. We also introduce a fully and sequentially integrated inverse multiscale analysis to characterize the elastic and inelastic behavior of CNT-polymer nanocomposites by combining atomistic simulation and a continuum micromechanics model. Fundamentals of the MD simulation, average-field theory, and homogenization theory are provided along with useful mathematical formulations for the effective properties of nanocomposites that are analogous to their constitutive relation.

Atomistic molecular dynamics simulation study on the mechanical behavior and dispersion of surface functionalized graphene/polypropylene nanocomposites

“…To study the effective properties of nanocomposites incorporating nanoscale organic and inorganic fillers and nanocarbons, molecular-level simulations, such as all-atom and coarse-grained (CG) molecular dynamics (MD) simulations, have been intensively employed to elucidate structure-to-property relationships [20,21]. To overcome the spatial-and temporal-scale limitations encountered in applying the MD simulations, hierarchical bridging of the MD simulations with existing predictive models, such as Eshelby's micromechanics, has also emerged as the most efficient and accurate theoretical solution for nanocomposites [20,22]. Since classical molecular potential models can rigorously consider various valence systems [23,24], the MD simulations can be effectively applied to study the effects of chemical functionalization and structural defects on the properties of nanocomposites and to visualize how the conformation of entangled polymer chains is altered by said functionalization.…”