Université Clermont Auvergne, CNRS, SIGMA Clermont, Institut de Chimie de Clermont-Ferrand, F-63000 Clermont-Ferrand, France.
Université Clermont Auvergne, CHU Clermont-Ferrand, CNRS, SIGMA Clermont, Institut de Chimie de Clermont-Ferrand, F-63000 Clermont-Ferrand, France.
ACS Appl Mater Interfaces. 2021 Apr 28;13(16):18594-18603. doi: 10.1021/acsami.1c03284. Epub 2021 Apr 16.
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.
从热力学吸附特性和原子细节（局部排列、取向和扩散）方面描述药物在聚氯乙烯（PVC）和聚乙烯（PE）材料上的吸附，对于开发替代材料以限制药物吸附现象和增塑剂释放至关重要。在这里，我们结合实验和平均势力的精细计算，研究了扑热息痛和地西泮在 PE 和 PVC 表面的吸附。模拟的吸附吉布斯自由能与实验解释一致。然后，通过深入研究密度、取向和扩散等局部性质，从分子尺度上对聚合物-药物-水界面进行了表征。
