Density functional theory and molecular dynamics studies on electrical, mechanical, and thermal properties of TiO2 nanoparticles interacting with poly lactic-co-glycolic acid

Poly-lactic poly-co-glycolic acid (PLGA) copolymer is widely used thanks to its biocompatibility, even if could bedifficult to find desirable mechanical properties for the polymer matrix. For this reason, inorganic nanoparticleslike titanium dioxide (TiO2) can be used to modulate the mechanical properties of systems maintaining theirbiological capabilities. In this concern, density functional theory (DFT) and molecular dynamics (MD) simulationshave been used to study the absorption phenomena of PLGA on surfaces of I4₁/amd (Anatase), P42/mnm(Rutile), and Pbca (Brookite) polymorphs of TiO2 DFT results showed that Anatase TiO2 is the best choice toabsorb PLGA in comparison to the other PLGA-TiO2 surfaces. MD simulations remarked a peculiar stabilizationpathway of PLGA-TiO2 with Anatase surface along the MD time and the largest increase in both Young’s andBulk’s moduli. Finally, the influence of temperature on the mechanical properties of PLGA/A-TiO2 has also beeninvestigated; in particular, MD results revealed that Young’s modulus of nanocomposite and the binding energydecreased by increasing the temperature. The outcomes of the present investigation could be helpful to clarifythe potential uses of the PLGA-TiO2 nanocomposites in the biomedical field ranging from bone tissue engineering to drug delivery.