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双氯芬酸及其紫外光转化产物在水溶液中于聚偏氟乙烯上的吸附：一项分子模拟研究

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study.

作者信息

Hafner René, Klein Peter, Urbassek Herbert M

机构信息

Physics Department and Research Center OPTIMAS, University Kaiserslautern-Landau, Erwin-Schrödinger-Straße, 67663 Kaiserslautern, Germany.

Fraunhofer ITWM, Fraunhofer-Platz 1, 67663 Kaiserslautern, Germany.

出版信息

J Phys Chem B. 2023 Aug 17;127(32):7181-7193. doi: 10.1021/acs.jpcb.3c02695. Epub 2023 Aug 7.

DOI:10.1021/acs.jpcb.3c02695
PMID:37549100
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10440796/
Abstract

The presence of pharmaceuticals in drinking water has generated considerable scientific interest in potential improvements to polymeric membranes for water purification at the nanoscale. In this work, we investigate the adsorption of diclofenac and its ultraviolet (UV) phototransformation products on amorphous and crystalline poly(vinylidene difluoride) (PVDF) membrane surfaces at the nanoscale using molecular modeling. We report binding affinities by determining the free energy landscape via the extended adaptive biasing force method. The high binding affinities of the phototransformation products found are consistent with qualitative experimental results. For diclofenac, we found similar or better affinities than those for the phototransformation products, which seems to be in contrast to the experimental findings. This discrepancy can only be explained if the maximum adsorption density of diclofenac is much lower than that of the products. Overall, negligible differences between the adsorption affinities of the crystalline phases are observed, suggesting that no tuning of the PVDF surfaces is necessary to optimize filtration capabilities.

摘要

饮用水中药物的存在引发了科学界对纳米级水净化聚合物膜潜在改进的极大兴趣。在这项工作中，我们使用分子建模研究了双氯芬酸及其紫外（UV）光转化产物在纳米级非晶态和结晶态聚偏氟乙烯（PVDF）膜表面的吸附情况。我们通过扩展自适应偏置力方法确定自由能景观来报告结合亲和力。所发现的光转化产物的高结合亲和力与定性实验结果一致。对于双氯芬酸，我们发现其亲和力与光转化产物相似或更好，这似乎与实验结果相反。只有当双氯芬酸的最大吸附密度远低于产物时，才能解释这种差异。总体而言，观察到结晶相吸附亲和力之间的差异可忽略不计，这表明无需对PVDF表面进行调整来优化过滤能力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/28245f6727ba/jp3c02695_0014.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/82bebf9125fa/jp3c02695_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/8016908216c3/jp3c02695_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/ee818651c9d6/jp3c02695_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/27eef6011402/jp3c02695_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/cbfd14267611/jp3c02695_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/2c63825ed056/jp3c02695_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/5ad44c5f84b9/jp3c02695_0010.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f70/10440796/28245f6727ba/jp3c02695_0014.jpg

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