Molecular and thermodynamic properties of zwitterions versus ionic liquids: A comprehensive computational analysis to develop advanced separation processes
EntityUAM. Departamento de Ingeniería Química
PublisherWiley Online Library
10.1002/cphc.201701093ChemPhysChem 19.7 (2018): 801-815
ISSN1439-4235 (print); 1439-7641 (online)
Funded byThe authors would like to acknowledge to Comunidad Autónoma de Madrid for the Project S2013/MAE-2800 and to Ministerio de Economía y Competitividad (MINECO) of Spain for financial support of Projects CTQ2014-52288-R. We are very grateful to Centro de Computación Científica de la Universidad Autónoma de Madrid for computational facilities. We all would like to acknowledge kind support in the framework of the COST Action EXIL-Exchange on Ionic Liquids (CM1206).
ProjectComunidad de Madrid. S2013/MAE-2800/LIQUORGAS; Gobierno de España. CTQ2014-52288-R
SubjectsCOSMO-RS; Density functional theory; Ionic liquids; Properties; Zwitterion; Física; Química
NoteWILEY: "This is the peer reviewed version of the following article: ChemPhysChem 19.7 (2018): 801-815, which has been published in final form at http://doi.org/10.1002/cphc.201701093. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions." Este artículo apareció anteriormente con el siguiente título "Exploring molecular and thermodynamic properties of zwitterions vs ionic liquids: A comprehensive computational analysis to develop advanced separation processes"
Rights© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
Zwitterion ionic liquids (ZIs) are compounds in which both counterions are covalently tethered, conferring them with unique characteristics; however, most of their properties are still unknown, representing a bottleneck to exploit their practical applications. Herein, the molecular and fluid properties of ZIs and their mixtures were explored by means of quantum chemical analysis based on the density functional theory (DFT) and COSMO-RS method, and compared against homologous ionic liquids (ILs) to provide a comprehensive overview of the effect of the distinct structures on their physicochemical and thermodynamic behavior. Overall, ZIs were revealed as compounds with higher polarity and stronger hydrogen-bonding capacity, implying higher density, viscosity, melting point, and even lower volatility than structurally similar ILs. The phase equilibrium of binary and ternary systems supports stronger attractive interactions between ZIs and polar compounds, whereas higher liquid–liquid immiscibility with nonpolar compounds may be expected. Ultimately, the performance of ZIs in the wider context of separation processes is illustrated, while providing molecular insights to allow their selection and design for relevant applications
Google Scholar:Moreno, Daniel - Gonzalez-Miquel, Maria - Ferro Fernández, Víctor Roberto - Palomar Herrero, José Francisco
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