电纺聚砜咪唑膜的分子动力学与DFT计算研究
Date：2022-11-18 Hits:
Journal:Membrane Science and Technology
Volume:40
Issue:6
Page Number:44-50,64
ISSN No.:1007-8924
Key Words:"anion exchange membrane; electrospinning; molecular dynamics; DFT computation"
CN No.:62-1049/TB
Abstract: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 DMF drives the functional groups toward the interface and imidazoles gather outside the fiber to form ion channels.For ImPSf-DMF solution,there is api-piconjugated attraction between imidazole and polysulfone main chain.Under electrospinning conditions,functional groups are separated from the main chains under the action of DMF and electric field,thereby promoting microscopic phase separation and forming ion channels,which will improve the ion conductivity of membrane.
Note:新增回溯数据
Date of Publication:2022-10-06