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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Chloride Enhances Fluoride Mobility in Anion Exchange Membrane/ Polycationic Systems
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Chloride Enhances Fluoride Mobility in Anion Exchange Membrane/ Polycationic Systems

机译：氯化物增强阴离子交换膜/聚阳离子体系中的氟化物流动性

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We have studied anion exchange membrane/polycationic systems with different percentages of fluoride and chloride as counterions by molecular dynamics simulations. We also experimentally measured the self-diffusion constant of fluoride in a diblock copolymer that has the same hydrophilic block and found satisfactory agreement with simulations within a factor of 2. At 300 K, our simulations showed that the self-diffusion constant of fluoride increases by about 70% when fluoride content decreases from 100% to 40% (and 60% Cl), and it increases by about 140% when fluoride content decreases from 100% to 10%. Increasing % Cl also slightly decreases the attraction between fluoride and the cations. We hypothesize that the root cause of the enhancement in fluoride mobility is due to the larger size of the chloride ion, which more readily loses its water solvation shells because of a lower charge/radius squared (surface electric field). This in turn frees up more water for ion transport. We believe this effect is likely more general than just the fluoride/chloride case reported here.
机译：我们已经通过分子动力学模拟研究了具有不同百分比的氟化物和氯化物作为抗衡离子的阴离子交换膜/聚阳离子体系。我们还通过实验测量了具有相同亲水嵌段的二嵌段共聚物中氟化物的自扩散常数，并在2倍内发现与模拟结果令人满意的一致性。在300 K时，我们的模拟结果表明，氟化物的自扩散常数增加了当氟化物含量从100％降至40％（和60％Cl）时，约70％;当氟化物含量从100％降至10％时，约140％。增加Cl的百分比也会稍微降低氟化物和阳离子之间的吸引力。我们假设氟化物迁移率提高的根本原因是由于氯离子的尺寸较大，由于电荷/半径平方（表面电场）较低，氯离子更容易失去其水溶壳。反过来，这释放了更多的水用于离子传输。我们认为，这种影响可能比此处报道的仅氟化物/氯化物情况更为普遍。

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