Mg2+-Channel-Inspired Nanopores for Mg2+/Li+ Separation: The Effect of Coordination on the Ionic Hydration Microstructures,Langmuir

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Mg2+-Channel-Inspired Nanopores for Mg2+/Li+ Separation: The Effect of Coordination on the Ionic Hydration Microstructures
Langmuir ( IF 3.7 ) Pub Date : 2017-08-24 00:00:00 , DOI: 10.1021/acs.langmuir.7b01249
Yudan Zhu ₁ , Yang Ruan ₁ , Yumeng Zhang ₁ , Yaojia Chen ₁ , Xiaohua Lu ₁ , Linghong Lu ₁

Affiliation

The separation behaviors of Mg²⁺ and Li⁺ were investigated using molecular dynamics. Two functionalized graphene nanopore models (i.e., co_5 and coo_5) inspired by the characteristic structural features of Mg²⁺ channels were used. Both nanopores exhibited a higher preference to Mg²⁺ than to Li⁺, and the selectivity ratios were higher for coo_5 than for co_5 under all the studied transmembrane voltages. An evaluation of the effect of coordination on the ionic hydration microstructures for both nanopores showed that the positioning of the modified groups could better fit a hydrated Mg²⁺ than a hydrated Li⁺, as if Mg²⁺ was not dehydrated according to hydrogen bond analysis of the ionic hydration shells. This condition led to a lower resistance for Mg²⁺ than for Li⁺ when traveling through the nanopores. Moreover, a distinct increase in hydrogen bonds occurred with coo_5 compared with co_5 for hydrated Li⁺, which made it more difficult for Li⁺ to pass through coo_5. Thus, a higher Mg²⁺/Li⁺ selectivity was found in for coo_5 than for co_5. These findings provide some design principles for developing artificial Mg²⁺ channels, which have potential applications as Mg²⁺ sensors and novel devices for Mg²⁺/Li⁺ separation.

中文翻译：

Mg 2 ^+-通道激发的纳米孔，用于Mg ²⁺ / Li ⁺分离：配位对离子水合微结构的影响

利用分子动力学研究了Mg ²⁺和Li ⁺的分离行为。使用了两个受Mg ²⁺通道的特征结构特征启发的功能化石墨烯纳米孔模型（即co_5和coo_5）。在所有研究的跨膜电压下，两个纳米孔均表现出对Mg ^2+的优先选择高于对Li ^+的优先选择，并且对coo_5的选择性比对co_5的选择性高。对配位对两个纳米孔的离子水合微观结构的影响的评估表明，修饰基团的位置比水合Li ⁺更好地适合水合Mg ²⁺，就像Mg ²⁺根据离子水合壳的氢键分析，未将其脱水。当穿过纳米孔时，这种条件导致对Mg ^2+的电阻比对Li ^+的电阻低。此外，与水合的Li ^+的co_5相比，coo_5的氢键显着增加，这使得Li ⁺难以通过coo_5。因此，发现对coo_5的Mg ²⁺ / Li ⁺选择性高于对co_5的选择性。这些发现为开发人造Mg ²⁺通道提供了一些设计原理，这些通道具有作为Mg ²⁺传感器和用于Mg ²⁺ / Li ^+的新型设备的潜在应用。分离。

更新日期：2017-08-25

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