A smart framework to design membranes for organic micropollutants removal

Dan Lu, Zihang Zhao, Xinchen Xiang, Tianyu Li, Yifang Geng, Ming Wu, Yangyang Li, Shiying Xu, Chuanqi Zhang, Zhuofan Gao, Jia-Wei Shen, Lijun Liang (), Kai Fan, Zhikan Yao and Lin Zhang ()
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Dan Lu: Zhejiang University
Zihang Zhao: Hangzhou Dianzi University
Xinchen Xiang: Zhejiang University
Tianyu Li: Hangzhou Dianzi University
Yifang Geng: Zhejiang University
Ming Wu: Hangzhou Dianzi University
Yangyang Li: Zhejiang University
Shiying Xu: Zhejiang University
Chuanqi Zhang: Zhejiang University
Zhuofan Gao: Changjiang River Scientific Research Institute
Jia-Wei Shen: Hangzhou Normal University
Lijun Liang: Hangzhou Dianzi University
Kai Fan: Hangzhou Dianzi University
Zhikan Yao: Zhejiang University
Lin Zhang: Zhejiang University

Nature Sustainability, 2025, vol. 8, issue 10, 1177-1189

Abstract: Abstract Developing polymeric membranes that effectively remove organic micropollutants (OMPs) is important for water management. However, the structural diversity and physiochemical variability of OMPs make it challenging to develop such membranes. Here we present a data-mechanism-integrated approach to assist membrane design. This approach integrates molecular fingerprint and physical models within the machine learning framework to quantify how functional groups in OMPs affect removal by polymeric membranes and to elucidate the removal mechanisms. We uncovered an anomalous multigroup coupling effect in membrane-based OMP removal and showed that the efficiency of removal depends on the influence of the functional group coupling in the molecular structure. This finding challenges the conventional approach in membrane screening and design that focuses on the properties of isolated functional groups. By combining this knowledge with assessments of OMP types and membrane properties, we reveal a comprehensive interaction framework for tailoring OMP-removal membranes. Overall, the data-mechanism co-driven paradigm has the potential to facilitate the development of advanced water-treatment membranes, eventually contributing to sustainable water management and the preservation of a safe water environment.

Date: 2025
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DOI: 10.1038/s41893-025-01617-6

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