Theoretical insights into sulfonamide chain length effects on polyamide-based reverse osmosis membranes

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-10-17 DOI:10.1016/j.chemphys.2025.112977

Yayun Hu , Hongxia Wang , Jing Lu, Xin Chen, Kangyu Jia, Dong Wang

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引用次数: 0

Abstract

Polyamide (PA)-based reverse osmosis (RO) membranes are pivotal in water treatment due to their superior separation performance and cost-effectiveness. Nevertheless, challenges such as membrane fouling and the permeability-selectivity trade-off limit their efficiency. This study employs molecular dynamics simulations and density functional theory to systematically investigate the influence of sulfonamide chain length on the performances of PA-based RO membranes. Three sulfonamide-modified PA membranes (M-AESA(n), n = 2, 4, 6) were constructed to assess morphology, hydrophilicity, water transport dynamics, antifouling behavior, and salt resistance. Results demonstrate that increasing sulfonamide chain length enhances membrane roughness, hydrophilicity, and fractional free volume, correlating with improved water diffusion coefficients and flux. Notably, M-AESA(4) exhibits optimal antifouling capability owing to weakened interfacial interactions with calcium alginate foulants. All modified membranes retain robust salt rejection under simulated conditions. These findings provide molecular-level insights into the design of high-performance PA-based membranes, bridging theoretical predictions with practical membrane optimization strategies.

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磺胺链长度对聚酰胺基反渗透膜影响的理论见解

聚酰胺（PA）基反渗透（RO）膜由于其优越的分离性能和成本效益在水处理中起着关键作用。然而，膜污染和渗透性-选择性权衡等挑战限制了它们的效率。本研究采用分子动力学模拟和密度泛函理论，系统研究了磺胺链长对pa基反渗透膜性能的影响。构建了三种磺胺修饰的PA膜（M-AESA(n), n = 2, 4, 6），以评估其形态，亲水性，水运输动力学，防污性能和耐盐性。结果表明，磺胺链长度的增加提高了膜的粗糙度、亲水性和自由体积分数，这与水扩散系数和通量的提高有关。值得注意的是，M-AESA(4)表现出最佳的防污能力，因为它与海藻酸钙污染物的界面相互作用减弱。在模拟条件下，所有改性膜都保持了强大的防盐性能。这些发现为高性能pa基膜的设计提供了分子水平的见解，将理论预测与实际的膜优化策略联系起来。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.