Effects of surface morphology on alginate adhesion: Molecular insights into membrane fouling based on XDLVO and DFT analysis
Effects of surface morphology on alginate adhesion: Molecular insights into membrane fouling based on XDLVO and DFT analysis
复制标题
表面形态对藻酸盐粘附的影响：基于 XDLVO 和 DFT 分析对膜污染的分子洞察
DOI：
10.1016/j.chemosphere.2019.05.262
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发表时间：
2019-10-01
期刊：
影响因子：
8.8
通讯作者：
Lin, Hongjun
中科院分区：
文献类型：
--
作者：
Li, Renjie;Lou, Yang;Lin, Hongjun
膜表面形貌是影响膜性能的关键参数，但其对膜污染的确切作用还没有得到很好的揭示。在这项研究中，膜表面粗糙度对藻酸盐粘附造成的污染的影响进行了研究，通过热力学技术的扩展Derjaguin-Landau-Verwey-Overbeek（XDLVO）方法和密度泛函理论（DFT）。首次计算出典型的海藻酸钠单链在粗糙膜表面的吸附能为0.5- 3.0kJ/mol。而基于DFT计算，在典型弯曲角处的相关弯曲能大于13.0 kJ/mol。较大的能隙表明海藻酸钠链在溶液中不会改变其构型以适应膜表面形态，而是倾向于直接粘附在膜表面。热力学分析表明，海藻酸钠分子链与粗糙膜表面接触时，直接粘附途径在能量上是有利的。结果，与光滑膜相比，粗糙膜对应于较少的藻酸盐粘附和粘附性污染。XDLVO与DFT技术的结合不仅为膜污染的分子机理研究提供了新的思路，而且为膜污染的研究提供了新的途径。皇冠版权所有（C）2019由爱思唯尔有限公司发布。保留所有权利。
While surface morphology is the key parameter affecting membrane performance, its exact roles on membrane fouling have not well unveiled. In this study, effects of membrane surface roughness on fouling caused by alginate adhesion were investigated by thermodynamic techniques of the extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) approach and density functional theory (DFT). The energy of a single typical alginate chain adhering to rough membrane surface was figured out to be 0.5-3.0 kJ/mol for the first time. Whereas, the related bending energy at typical bending angle was calculated to be over 13.0 kJ/mol based on DFT calculations. The big energy gap suggested that the alginate chain in solution would not change its configuration to fit membrane surface morphology, and tended to directly adhere to membrane surface. The thermodynamic analyses predicted that the direct adhesion pathway was favorable in energy when an alginate chain approaching to rough membrane surface. As a result, as compared to the smooth membrane, rough membrane corresponds to less alginate adhesion and adhesive fouling. Combination of XDLVO and DFT techniques provided not only molecular insights into membrane fouling, but also a new way for fouling research. Crown Copyright (C) 2019 Published by Elsevier Ltd. All rights reserved.