Predictive thermo-mechanical modeling of MXene/SiO 2 hybrid nanocomposites via finite element analysis

In this study, a comprehensive finite element (FE) modeling framework is developed to predict the effective Young’s modulus, Poisson’s ratio, and coefficient of thermal expansion (CTE) of a multi-phase nanocomposite comprising MXene nanoplatelets, spherical SiO 2 nanoparticles, and an epoxy matrix. Representative volume elements (RVEs) are constructed to explicitly capture the morphology, spatial distribution, and size of both nanofillers, while interphase regions surrounding the MXene and SiO 2 are incorporated as distinct phases to account for the interaction between the polymer and nanofillers. The FE simulations are performed under thermo-mechanical loading to evaluate the sensitivity of the hybrid nanocomposite properties to the interphase region, nanofiller percentage, MXene aspect ratio, SiO 2 diameter, and nanofiller non-uniform dispersion. The results demonstrate that at the same content of nanofillers, the introduction of SiO 2 nanoparticles into the MXene/epoxy nanocomposite leads to a decrease in its effective CTE. Also, the formation of interphase can improve the effective Young’s modulus and CTE of the MXene/SiO 2 /epoxy nanocomposites. The proposed modeling approach offers a predictive pathway for optimizing multifunctional nanocomposite designs and provides quantitative insights into the synergistic role of hybrid nanofillers in tailoring advanced polymer nanocomposites for thermal-mechanical applications.