Enhancing biotextile applications with nanocomposite fibers: Molecular dynamics and interferometric analysis of the structural and mechanical properties of treated polypropylene

Abstract This study explores the enhancement of polypropylene (PP) fibers through the incorporation of titanium oxide nanoparticles (TiO 2 ), with a comprehensive characterization of their molecular, optical, mechanical, and antimicrobial properties. Density functional theory (DFT) and the PM6 semiempirical method were used to investigate the electronic properties and structure–activity relationships of the fibers. Experimental analyses, including FTIR, mechanical testing, and interferometric measurements using a Mach–Zehnder interferometer, were conducted to assess the impact of TiO 2 nanoparticles on the fibers' performance. The antimicrobial efficacy was evaluated using the shake flask method. Results indicate that the addition of TiO 2 nanoparticles significantly improved the material's polarity, mechanical strength, and antimicrobial properties. Specifically, the total dipole moment (TDM) increased from 0.0706 Debye in neat PP to 3.7180 Debye in PP‐TiO 2 , and the band gap energy decreased from 10.58 to 1.14 eV, indicating a transition to semiconducting behavior. The mechanical properties of PP‐TiO 2 demonstrated a yield strength of 206.83 MPa and an elastic shear modulus of 439.58 MPa, a notable improvement over neat PP. Moreover, PP‐TiO 2 fibers exhibited enhanced birefringence and strong antimicrobial activity against Escherichia coli , Staphylococcus aureus , and Candida species, underlining their potential for advanced applications in medical and hygiene‐related fields. Highlights Structural and optical properties of PP and PP‐TiO 2 have been analyzed. Advanced characterization with Mach–Zehnder interferometry and modeling has been used. Opto‐mechanical behavior was studied via stress–strain and refractive index. Antimicrobial efficacy was evaluated using the shake flask method. PP‐TiO 2 shows potential for biomedical applications like suture and dressings.