Understanding and Characterizing the Drug Sorption to PVC and PE Materials

Characterizing the sorption of drugs onto polyvinylchloride (PVC) and polyethylene (PE) materials in terms of thermodynamic adsorption properties and atomistic details (local arrangements, orientation, and diffusion) is fundamental for the development of alternative materials that would limit drug sorption phenomena and plasticizer release. Here, a combination of experiments and sophisticated calculations of potential of mean forces are carried out to investigate the sorption of paracetamol and diazepam to PE and PVC surfaces. The simulated Gibbs free energies of adsorption are in line with the experimental interpretations. The polymer-drug-water interface is then characterized at the molecular scale by an in-depth investigation of local properties such as density, orientation, and diffusion.

Automated summary

Characterizing the sorption of drugs onto polyvinylchloride (PVC) and polyethylene (PE) materials in terms of thermodynamic adsorption properties and atomistic details is crucial for developing alternative materials that can reduce drug sorption phenomena and plasticizer release. Experiments and sophisticated calculations were used to study the sorption of paracetamol and diazepam on PE and PVC surfaces, with simulated Gibbs free energies of adsorption matching experimental interpretations. Furthermore, a molecular-scale characterization of the polymer-drug-water interface was conducted, exploring local properties such as density, orientation, and diffusion.