Molecular Dynamic Study of Polymer-Metal Oxide Systems

The Interaction between crystalline polymers and metal oxides holds significant potential for biomaterial applications. This type of system is of significant interest in various fields due to the unique combination of properties provided by both components. As it is known, Polyolefin polymers are flexible, possess excellent chemical resistance, and are lightweight, interacting with non-toxic and biocompatible Titanium dioxide (TiO2) particles which have emerged in various applications as implant coating, drug delivery systems, and anti-bacterial materials. In this study, a computational method for calculating the interaction energy of polymers and titanium dioxides using molecular dynamic simulation techniques, specifically tailored for biomaterial application is discussed and results deliver an impressive performance which shows a reduction in interaction with TiO2 as polyolefin polymer’s order increases. The interaction energy between TiO2 rutile and polyethylene is significantly stronger which is −125.26 kcal/mol, compared to polyisobutylene (−1.25044 kcal/mol).The negative interaction energy values indicate strong attraction forces between the polymer and metal oxide which shows interaction is energetically favorable. This study provides valuable insights into the design and development of innovative medical applications andunderstanding these differences in interaction energy is crucial for tailoring material properties to specific applications, ensuring that the polymer-metal oxide system performs optimally under the desired use conditions.