Water Pollution Research Department, National Research Centre, 33 EL Bohouth St., 12622, Dokki, Giza, Egypt.
Faculty of Women for Arts, Science and Education, Physics Department, Ain Shams University, 11757 Cairo, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2020 Sep 5;238:118399. doi: 10.1016/j.saa.2020.118399. Epub 2020 Apr 23.
Membrane fouling is a common problem in membrane technology and causes detrimental effects for the applied membranes such as loss of integrity and productivity. Henceforward, we devoted this work to fabricate membranes that pose favored criteria in the direction of alleviating membrane fouling incidence. Herein, the fabricated membranes were traced via an assortment of both experimental and molecular modeling verifications to understand the mechanism of interaction. To do so, firstly, three different ultrafiltration (UF) membranes had been prepared via facile wet phase inversion method thru dipping a casting solution composed of polyethersulfone-polyvinyl pyrrolidone (PES-PVP) and polyethersulfone-Pluronic P31R1 (PES-P31R1) in a water coagulation bath. Regarding the practical-based data, the pristine PES membrane exhibited the highest rejection of bovine serum albumin (BSA) protein (model foulant) compared with the modified PES-based membranes. The membrane chemical compositions were elucidated with ATR-FTIR Spectroscopy. On the other hand, molecular modeling has been carried out via calculating thermodynamic parameters, level parametric method, and density functional theory (DFT). Thermodynamic parameters analysis indicated that the noticeable difference of BSA rejection may be ascribed to different entropy behavior for the fabricated membranes. In addition, the level parametric method (PM6) and density functional theory DFT: B3LYP with 6-31g (d,p) basis set models clarified the interaction manner of BSA molecules to membrane surfaces.
膜污染是膜技术中常见的问题，会对应用膜造成损害，如完整性和产率的损失。因此，我们致力于制造具有缓解膜污染发生有利条件的膜。在这里，通过一系列实验和分子建模验证来追踪制造的膜，以了解相互作用的机制。为此，首先，通过简单的湿法相转化方法制备了三种不同的超滤（UF）膜，通过将包含聚醚砜-聚乙烯吡咯烷酮（PES-PVP）和聚醚砜-Pluronic P31R1（PES-P31R1）的铸膜溶液浸入水中凝固浴中。关于实际数据，与改性 PES 基膜相比，原始 PES 膜对牛血清白蛋白（BSA）蛋白质（模型污染物）的截留率最高。通过衰减全反射傅里叶变换红外光谱（ATR-FTIR）对膜的化学组成进行了阐明。另一方面，通过计算热力学参数、水平参数方法和密度泛函理论（DFT）进行了分子建模。热力学参数分析表明，BSA 截留率的显著差异可能归因于制造的膜具有不同的熵行为。此外，水平参数方法（PM6）和密度泛函理论 DFT：B3LYP 与 6-31g（d，p）基组模型阐明了 BSA 分子与膜表面的相互作用方式。
