Membrane Science and Technology

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Molecular dynamics simulation and DFT calculation for electrospinning process of imidazole-functionalized polysulfone AEMs

Authors： FU Zheng, CHEN Wanting, LI Tiantian, WU Xuemei, GONG Xue, GAO Min, ZHANG QI, HE Gaohong

Units： State Key Laboratory of Fine Chemicals, Research and Development Center of Membrane Science and Technology, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China

KeyWords： anion exchange membrane; electrospinning; molecular dynamics; DFT computation

ClassificationCode：

year,volume(issue):pagination： 2020, 40(6):44-50

Abstract：

In this paper, molecular dynamics simulation and density functional theory (DFT) calculations are used to study the interaction between the components in the imidazole-functionalized polysulfone (IMPsf)- dimethylformamide (DMF) solution. Through analysis of the radial distribution function between different molecules, weak interactions and energy of hydrogen bonds, mechanism for the formation of ion clusters during the process of electrospinning are proposed. In casting conditions, chlorides are used as intermediates to connect the imidazole functional groups of different chains. Under electrospinning conditions, the effect of DMF and imidazole functional groups is enhanced, so DMFs drive the functional groups toward the interface and imidazoles gather outside the fiber to form ion channels. For IMPsf-DMF solution, there is a π-π conjugated attraction between imidazole and polysulfone main chain. Under electrospinning conditions, functional groups are separated from the main chains under the action of DMFs and electric field, thereby promoting microscopic phase separation and forming ion channels, which will improve the ion conductivity of membrane.

Funds：

国家自然基金（21476044，21406031），大连理工大学超算中心支持

AuthorIntro：

付争（1994-），男，广东省清远人，研究方向为阴离子交换膜，936189985@qq.com

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