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将溶解度参数法MOSCED扩展至吡啶鎓、喹啉鎓、吡咯烷鎓、哌啶鎓、双环、吗啉鎓、铵、鏻和锍基离子液体。

Expanding the Solubility Parameter Method MOSCED to Pyridinium-, Quinolinium-, Pyrrolidinium-, Piperidinium-, Bicyclic-, Morpholinium-, Ammonium-, Phosphonium-, and Sulfonium-Based Ionic Liquids.

作者信息

Dhakal Pratik, Weise Anthony R, Fritsch Martin C, O'Dell Cassandra M, Paluch Andrew S

机构信息

Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, Ohio 45056, United States.

出版信息

ACS Omega. 2020 Feb 19;5(8):3863-3877. doi: 10.1021/acsomega.9b03087. eCollection 2020 Mar 3.

Abstract

MOSCED (modified separation of cohesive energy density) is a solubility parameter method that offers an improved treatment of association interactions. Solubility parameter methods are well known for their ability to both make quantitative predictions and offer a qualitative description of the underlying molecular-level driving forces, lending themselves to intuitive solvent selection and design. Currently, MOSCED parameters are available for 130 organic solvents, water, and 33 imidazolium-based room temperature ionic liquids (ILs). In this work, we expand MOSCED to cover 66 additional ILs containing the pyridinium, quinolinium, pyrrolidinium, piperidinium, bicyclic, morpholinium, ammonium, phosphonium, and sulfonium cations using 10,052 experimental limiting activity coefficients. The resulting parameters may readily be used to predict the phase behavior in mixtures involving ILs.

摘要

MOSCED(凝聚能密度修正分离法)是一种溶解度参数方法,它对缔合相互作用提供了改进的处理方式。溶解度参数方法以其进行定量预测以及对潜在分子水平驱动力进行定性描述的能力而闻名,这使其适用于直观的溶剂选择和设计。目前,已有130种有机溶剂、水和33种咪唑基室温离子液体(ILs)的MOSCED参数。在这项工作中,我们使用10,052个实验极限活度系数将MOSCED扩展到涵盖另外66种含有吡啶鎓、喹啉鎓、吡咯烷鎓、哌啶鎓、双环、吗啉鎓、铵、鏻和锍阳离子的离子液体。所得参数可很容易地用于预测涉及离子液体的混合物的相行为。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ea0/7057341/733c0b589dd0/ao9b03087_0003.jpg

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