Theory, Modeling, and Simulation of MXene/Polymer Nanocomposites

Abstract

MXene/polymer nanocomposites have become the new high-tech multifunctional composite material due to their unique functionalities that expand their application in many different fields. The functionalities of a particular MXene/polymer nanocomposites are dependent on their properties, which relate to the interaction between MXene and polymers. Theoretical/computational modeling and simulation provide accurate and faster information about composites than experimental works. This tool has been used to imitate the effect of different degrees of MXene and polymer interaction on the properties, especially the mechanical strength of nanocomposites to predict the outcome of experimental works. The developed models in the form of a mathematical framework are used to forecast the tensile modulus, interphase properties, percolation threshold, and the behavior of materials under predetermined stress or strain. Six theoretical models for nanocomposites prediction and characterization have been discussed, including the Voigt and Reuss models, the Hirsch model, the Halpin–Tsai (H-T) model, modified H-T models, the Hui–Shia model, and the laminate model. Finally, the chapter defines primary concept and explains types, merits, and demerits of theoretical models, computational modeling, and simulation.