Computational studies and modeling aspects of functionalized polymer nanocomposites

Polymer nanocomposites (PNCs) are materials that exhibit superior properties compared to traditional polymer composites. This is due to the addition of nanomaterials such as nanoparticles, nanotubes, and nanoclays, which reinforce the polymer matrix. Chemical methods are commonly used to fabricate PNCs, but it is important to understand their hierarchical structures and behavior at the nanoscale level. This is where computer studies and modeling can play a crucial role. Functionalized nanoparticles have been shown to interact more effectively with polymers at the microscopic level, resulting in microstructural changes in the polymer matrix. Computational studies, such as atomic simulation, microscale simulation (molecular dynamics and Monte Carlo methods), and mesoscale simulation, can be used to analyze the interaction of functionalized nanoparticles with the polymer and provide a thorough description of their role in enhancing the properties of the PNC. Macroscopic characteristics of PNCs are significantly influenced by the microscopic polymer structure and conformations. Therefore, it is essential to explore the molecular structure, mechanical properties, and processing behaviors of PNCs using computational methods. This review aims to describe recent breakthroughs in the basic knowledge of PNCs reinforced by nanofillers and to encourage further research in this scientific field. In summary, the application of PNCs in modern technological devices has become increasingly popular due to their enhanced properties. Functionalized nanoparticles contribute to microstructural changes within the polymer, and computational studies can be used to analyze their interaction with the polymer matrix. The use of modeling methods provides a theoretical understanding of PNCs and complements experimental investigations.