Understanding and characterizing the drug sorption to PVC and PE materials
Résumé
Characterizing the sorption of drugs onto PVC and PE materials in terms of thermodynamic adsorption properties and atomistic details (local arrangements, orientation, diffusion) is fundamental for the development of alternatives 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.
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