Zwitterionic molecules can associate with both cations and anions in electrolytes. This ability can be leveraged to manipulate ionic associations and transport if we understand the related mechanisms. We investigate the effect of zwitterionic molecules on ionic associations and transport in the electrolytes composed of 1:1 Li salts (anions: [TFSI]⁻ and [BETI]⁻) and zwitterionic molecules containing imidazolium and sulfonate groups under 0–1.1 V/nm electric fields using molecular dynamics simulations. The ionic associations and transport in the electrolytes are analyzed using Li⁺-zwitterion and Li⁺-anion radial distribution functions, association number and lifetimes, and diffusion coefficients of Li⁺, anion, and zwitterionic molecules. The simulation results show a close correlation between the ionic association and transport. Small Li⁺ ions and large anions diffuse at the same level with the presence of zwitterionic molecules. The electric field must be stronger than a threshold to influence diffusion and associations of ions and zwitterionic molecules.

中文翻译：

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两性离子分子对电场下离子输运的影响：分子模拟研究

两性离子分子可以与电解质中的阳离子和阴离子缔合。如果我们了解相关机制，则可以利用此功能来操纵离子缔合和运输。我们研究两性离子分子对由1：1 Li盐（阴离子：[TFSI] ^-和[BETI] ^-）组成的电解质以及含咪唑鎓和磺酸盐基团的两性离子分子在0–1.1 V / nm下的离子缔合和迁移的影响。使用分子动力学模拟的电场。使用Li ^+-两性离子和Li ^+-阴离子的径向分布函数，缔合数和寿命以及Li ^+的扩散系数分析电解质中的离子缔合和迁移，阴离子和两性离子分子。模拟结果表明离子缔合与迁移之间存在密切的相关性。在两性离子分子的存在下，小Li ⁺离子和大阴离子以相同的水平扩散。电场必须强于阈值，以影响离子与两性离子分子的扩散和缔合。