Xenon Diffusion in Ionic Liquids with Blurred Nanodomain Separation,ChemPhysChem

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Xenon Diffusion in Ionic Liquids with Blurred Nanodomain Separation
ChemPhysChem ( IF 2.3 ) Pub Date : 2021-07-12 , DOI: 10.1002/cphc.202100423
Giacomo Saielli _{1,

2} , Franca Castiglione ₃ , Michele Mauri ₄ , Roberto Simonutti ₄ , Andrea Mele _{3,

5}

Affiliation

The dynamics of xenon gas, loaded in a series of 1-alkyl-3-methylimidazolium based ionic liquids, probes the formation of increasingly blurred polar/apolar nanodomains as a function of the anion type and the cation chain length. Exploiting ¹²⁹Xe NMR spectroscopy techniques, like Pulse Gradient Spin Echo (PGSE) and inversion recovery (IR), the diffusion motion and relaxation times are determined for 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [C_nC₁im][TFSI]. A correlation between the ILs nano-structure and both xenon diffusivity and relaxation times, as well as chemical shifts, is outlined. Interestingly, comparison with previous results of the same properties in the homologous imidazolium chlorides and hexafluorophospate shows an opposite trend with the alkyl chain length. Classical molecular dynamics (MD) simulations are used to calculate the xenon and cation and anion diffusion coefficients in the same systems, including imidazolium cations with longer chains (n=4, 6, 8 … 20). An almost quantitative agreement with the experiments validates the MD simulations and, at the same time, provides the necessary structural and dynamic microscopic insights on the nano-segregation and diffusion of xenon in bistriflimide, chloride and hexafluorphosphate salts allowing to observe and rationalize the shaping effect of the cation in the nanostructure.

中文翻译：

氙在离子液体中的扩散与模糊纳米域分离

氙气的动力学，加载在一系列基于 1-烷基-3-甲基咪唑鎓的离子液体中，探测了越来越模糊的极性/非极性纳米域的形成，作为阴离子类型和阳离子链长度的函数。利用¹²⁹ Xe NMR 光谱技术，如脉冲梯度自旋回波 (PGSE) 和反转恢复 (IR)，确定了 1-烷基-3-甲基咪唑鎓双（三氟甲基磺酰基）酰亚胺 [C _n C ₁im][TFSI]。概述了 IL 纳米结构与氙气扩散率和弛豫时间以及化学位移之间的相关性。有趣的是，与先前在同源咪唑氯化物和六氟磷酸盐中相同性质的结果相比，烷基链长度显示出相反的趋势。经典分子动力学 (MD) 模拟用于计算同一系统中的氙和阳离子和阴离子扩散系数，包括具有更长链的咪唑鎓阳离子 (n=4, 6, 8 … 20)。与实验的几乎定量一致验证了 MD 模拟，同时提供了必要的结构和动态微观洞察力，以了解氙在双氟磺草胺中的纳米偏析和扩散，

更新日期：2021-09-15

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