Abstract

Polymer nanocomposites play a critical role in various industries, including pack- aging, sensors, biomedicine, sports equipment, and automotive manufacturing, due to their unique properties and customizable design. Polymer nanocomposites play a critical role in various industries, including packaging, sensors, biomedicine, sports equipment, and automotive manufacturing, due to their unique properties and customizable design. To maximize their performance and reliability, a comprehensive understanding of their mechanical behaviour is paramount. The evolution of mechanical properties by incorporation of nanoparticles is still far from well understood even for very common polymer nanocomposite like (PMMA/TiO$_2$). The aim of the current work is to study the change in mechanical properties of (PMMA/TiO$_2$)\ due to the change in electronic structure of nanocomposite as a result of systematic variation of (TiO$_2$). In this research, the electronic structure of the PMMA/TiO2 nanocomposite at different wt% of (TiO$_2$) are studied and the mechanical properties of these nanocomposites are also estimated using Density Functional Theory (DFT). The mechanical properties of (PMMA/TiO$_2$) thin films with different TiO2 wt% are meticulously examined experimentally using the nanoindentation technique at various loading rates. The mechanical properties obtained from DFT analysis matches well with the experimental study which indicates a strong correlation between the electronic structure and the mechanical properties. The study reveals that there exist an optimum (TiO$_2$) wt% beyond which the mechanical properties are not increasing due to the electronic configuration of the nanocomposite

Ram Manohar T K

Masters project (2023-24)

Project in topic the ab initio DFT study of PMMA/TiO nanocomposite.

Greeshma R

Research Scholar

My research interest includes the study of alloys, molecules and oxides.

Rudra Banerjee

Assistant Professor, Computational Condensed Matter

My research interests include Computational Physics, disordered materials and thermodynamics.