A novel amphiphilic cone-shaped inducer, tetra-quaternized tetraoctyloxycalix[4]arene (TQCX), is proposed to create continuous ionic channels in an anion exchange membrane (AEM). Via molecular dynamics simulation, it was found that four upper-rim cationic groups induce ionic aggregation via electrostatic interactions, while four lower-rim hydrophobic octyl side chains promote the clustering of hydrophobic domains via van der Waals interactions with the polymer backbone. The core cavity in TQCX introduces additional free volume to connect hydrophilic domains. At the optimal TQCX content of 3 wt%, the ionic clusters with a diameter of ∼12 nm are induced, and even linearly arranged to construct continuous ionic channels with a length up to ∼300 nm. Besides, TQCX also aggregates to form the ion-rich nanoparticles with the size of ∼500 nm, which also assist in the construction of interconnected hydroxide-conducting pathways. Consequently, hydroxide conductivity of the composite membrane yields a 70% improvement at 3 wt% TQCX over that of the pristine membrane, achieving the top level among the reported main-chain-type AEMs based on the polysulfone backbone.

一种新型的两亲锥形诱导剂，四季铵化四辛氧基杯[4]芳烃 (TQCX)，被提议用于在阴离子交换膜 (AEM) 中创建连续的离子通道。通过分子动力学模拟，发现四个上缘阳离子基团通过静电相互作用诱导离子聚集，而四个下缘疏水性辛基侧链通过与聚合物骨架的范德华相互作用促进疏水性域的聚集。TQCX 中的核心腔引入了额外的自由体积来连接亲水域。在 3 wt% 的最佳 TQCX 含量下，直径约 12 nm 的离子簇被诱导，甚至线性排列以构建长度可达约 300 nm 的连续离子通道。此外，TQCX 还聚集形成约 500 nm 的富离子纳米粒子，这也有助于构建互连的氢氧化物传导途径。因此，复合膜的氢氧化物电导率在 3 wt% TQCX 下比原始膜提高了 70%，达到了报道的基于聚砜骨架的主链型 AEM 的最高水平。