文献类型：期刊文献

英文题名：A new insight into the effects of DMF solvent activation on the polyamide layers of nanofiltration membranes by molecular simulation

作者：Li, Huaxiang[1,2];Xu, Sunjie[3];Wang, Bing[2];Tian, Zhou[2,4];Xu, Zhenliang[3];Qian, Feng[1,2]

机构：[1]East China Univ Sci & Technol, State Key Lab Ind Control Technol, Meilong Rd 130, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Key Lab Smart Mfg Energy Chem Proc, Minist Educ, Meilong Rd 130, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Chem Engn Res Ctr, Sch Chem Engn, Membrane Sci & Engn R&D Lab,State Key Lab Chem Eng, Shanghai 200237, Peoples R China;[4]Qingyuan Innovat Lab, Quanzhou 362801, Fujian, Peoples R China

年份：2025

卷号：718

外文期刊名：JOURNAL OF MEMBRANE SCIENCE

收录：;EI(收录号：20250117634821);WOS:【SCI-EXPANDED(收录号:WOS:001399082200001)】；

基金：This work was supported by the National Key Research and Development Program of China (2023YFB3307800) , National Natural Science Foundation of China (62394343) , Major Science and Technology Projects of Longmen Laboratory (NO. LMZDXM202206) , Major Program of Qingyuan Innovation Laboratory (Grant No. 00122002) , and the Fundamental Research Funds for the Central Universities (222202517006) .

语种：英文

外文关键词：Solvent activation; Point-domain rearrangement; Molecular dynamics; Nanofiltration; Dissolution gibbs free energies

摘要：The influence of solvent activation on the permeability of nanofiltration (NF) membranes is substantial. However, the mechanism of solvent activation remains relatively understudied. In this paper, both molecular dynamics (MD) and density functional theory (DFT) were applied to provide evidence to show the process through which N, N-dimethylformamide (DMF) solubilizes oligomeric polyamide (PA) structures, as substantiated through experimental verification. Analyzing the degree of swelling, dissolution Gibbs free energies, pore sizes, free volumes, and solvent accessible surface areas (SASA) of four PA structures, this study found that in a DMF solvent environment, each amide bond increases the free energy of dissolution per unit surface by 0.3 kJ/(mol & sdot; & Aring;). The surface area after cross-linking is approximately 1/8 of that without cross-linking, leading to a high activation of the PA layer by DMF. This study reveals some mechanisms of solvent activation in nanofiltration membranes and informs the search for new activation solvents.