MOLECULAR DYNAMICS MODELING OF POLYAMIDE/TITANIUM DIOXIDE NANOCOMPOSITES

Abstract

Polymer nanocomposites are considered highly applicable materials in a wide range of fields, including industrial, aerospace, and biomedical applications. Understanding the influence of nanoinclusions on the thermomechanical behavior of polymers, particularly at the atomistic scale, provides an important opportunity to improve material performance. In this study, detailed molecular dynamics (MD) simulation models of polyamide 6 (PA6) and PA6/ titanium dioxide (TiO₂) nanocomposites were developed. The study aimed to establish a deeper understanding of material behavior at the atomistic scale and to investigate the interfacial interaction energy between the PA6 matrix and TiO₂ nanoinclusions. In addition, several thermomechanical properties, including Young’s modulus, shear modulus, thermal expansion coefficient, glass-transition temperature, and interfacial adhesion energy, were evaluated. The results indicate that the incorporation of TiO₂ nanoinclusions improves the stiffness and mechanical performance of the PA6 matrix, primarily because of more effective load transfer at the PA6/TiO₂ interface. Furthermore, the organic modifier at the interface contributes to interfacial adhesion between the PA6 matrix and TiO₂ nanoinclusions. This work provides valuable insights into the atomistic behavior of PA6/TiO₂ nanocomposites and supports the design and development of high-performance polymer nanocomposites for engineering applications.