Recent findings about ionic liquids mixtures obtained by molecular dynamics simulation
Recent findings about ionic liquids mixtures obtained by molecular dynamics simulation
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DOI：
10.1007/s40097-015-0155-0
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发表时间：
2015-03
影响因子：
10.1
通讯作者：
S. Mahmood Fatemi;M. Foroutan
中科院分区：
文献类型：
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作者：
S. Mahmood Fatemi;M. Foroutan
离子液体通常是一类具有不对称阳离子和多种阴离子的有机盐，具有许多有趣而有用的性质。将离子液体和一些材料如纳米结构混合可以积极地调节它们的性能。本文综述了近年来计算分子动力学对离子液体与碳纳米管、气体和水混合物的研究进展。下面，我们将提及本次审查中报告的一些结果。在ILs-CNT系统的情况下，我们回顾了在CNT分散的ILs的行为。结果表明，离子液体不能分散成束的单壁碳纳米管，但可以分散聚集的非成束的碳纳米管。在承压水/离子液体混合物的情况下，得到的结果表明，最相互作用能值观察到在纯水和纯离子液体系统。在离子液体吸收SO_2等气体的实验中，发现在纯离子液体和离子液体/SO_2混合气体中，阳离子的扩散系数大于阴离子的扩散系数，而远小于SO_2分子的扩散系数。此外，与纯离子液体相比，SO2的存在使离子液体的扩散系数、电导率、密度和热容均有所增加.
Ionic liquids (ILs) with interesting and useful properties are usually organic salts which have an asymmetric organic cation and a wide assortment of anions. Mixing ILs and some materials like nano structures adjusts their properties positively. This paper reviews the recent computational molecular dynamics studies about mixture of ILs and some materials including carbon nanotubes (CNT), gases and water. Below we mention some reported results in this review. In the case of ILs–CNT systems, we review the behavior of ILs in the CNT dispersing. The results show that ILs cannot disperse the bundled single-walled CNTs, but it can disperse some aggregated non-bundled ones. In the case of confined water/IL mixtures, the obtained results show that the most interaction energy value is observed in pure water and pure IL systems. It was shown in the case of absorption of gases such as SO2by ILs systems, that the diffusion coefficient of cation in the pure ILs and IL/SO2gas mixtures was greater than that of the anions and much less than that of the SO2molecules. In addition, in comparison with pure ILs, the presence of SO2leads to an increase in the diffusion coefficients, conductivity, density and heat capacity of the ionic species of the IL/SO2gas mixtures.