Molecular Dynamics Simulation of Antimicrobial Permeable PVC-Based Films

Abstract

Polymeric materials are widely used in different fields. Due to their versatility and properties, they can be used as chemically stable matrices for the non-covalent incorporation of low molecular weight antimicrobial agents. Polyvinyl chloride (PVC) is one of the polymers widely used in the medical field and in food packaging. We realized antimicrobial PVC based films by adding a different percentage of antimicrobial agents containing an azo group. The antimicrobial azo-compounds blended in PVC matrices showed good inhibition of S. aureus and C. albicans biofilm formation. Compared to glass or metal packaging materials, polymeric packaging is permeable to gas molecules, such as water vapor and organic vapor, or to flavors and additives. Knowledge of the diffusion of gases through polymeric films is crucial, for polymers used in the food industry and the biomedical field. In addition, the migration of small molecules blended in the polymeric materials could affect the quality of the device and, the potential release of these molecules into the body is a severe public health concern. The diffusion of antimicrobial agent, named A4, in Polyvinyl chloride (PVC) film were investigated by molecular dynamics (MD) simulation studies. The effects of the presence of the azo compound on the diffusion of O2, H2O, and CH4 in PVC matrices were also studied by MD simulation.