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电纺聚砜咪唑膜的分子动力学与DFT计算研究

作者：付争，陈婉婷，李甜甜，吴雪梅，宫雪，高敏，张奇，贺高红

单位：大连理工大学精细化工国家重点实验室，膜科学与技术研究中心，化工学院，大连116024

关键词：阴离子交换膜；静电纺丝；分子动力学模拟；DFT计算

DOI号：

分类号：

出版年,卷(期):页码： 2020,40(6):44-50

摘要：

本文采用分子动力学模拟和密度泛函理论（DFT），通过径向分布函数、弱相互作用以及能量分析，提出静电纺丝静电场作用下聚砜咪唑（IMPsf）的二甲基甲酰胺（DMF）溶液成膜过程中离子簇的形成机制。与浇铸条件下氯离子（Cl-）桥联咪唑功能基团不同，在电纺条件下，DMF偶极矩增大，DMF与咪唑功能基团的氢键作用增强，DMF挥发时带动功能基团向相界面运动，倾向于在纤维表面聚集形成离子通道。静电场作用还可以打破咪唑功能基团与聚砜主链之间存在π-π堆叠吸引作用，从而促进功能基团形成微观相分离，提高膜电导率。

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.

基金项目：

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

作者简介：

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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