Structure and properties of polymer/two-dimensional nanomaterials studied via molecular dynamics simulation: a review

Abstract

Attributed to their excellent mechanical, electrical and thermal properties, two-dimensional (2D) nanomaterials have attracted considerable scientific and technological attention as ideal nanofillers for the design and fabrication of high-performance polymer nanocomposites (PNCs). In this review, based on molecular dynamics (MD) simulation, we focus our attention on summarizing the complicated effects of the filler characteristics such as chemical components, loading, size, aspect ratio, the polymer-filler interfacial interaction and the dispersion state of the fillers on the mechanical, viscoelastic and thermal and electrical conductivity properties of PNCs. Emphasis is placed on the following four fillers such as graphene/graphene oxide, boron nitride (BN), MXenes and montmorillonite (MMT). Therefore, graphene and its derivatives provide optimal enhancement in terms of these four properties, followed closely by the emerging MXenes with rich functional groups. Besides, MMT and BN are widely applied to improve the strength and thermal conductivity of polymers, respectively, benefiting from their excellent intrinsic properties. Furthermore, the excellent performance of 2D nanosheet based PNCs not only depends on its optimal loading, high aspect ratio and uniform dispersion of nanofillers but also is closely related to its compatibility with the polymer, which can be realized via functionalization. Lastly, some future challenges and opportunities of polymer/2D nanomaterials via MD simulations are put forward.