High pressure density of tricyanomethanide-based ionic liquids: Experimental and PC-SAFT modelling


Tricyanomethanide-based ionic liquids (ILs) are, probably, the most interesting ILs for separation purposes considering their low viscosity and high thermal stability, but mainly due to their enhanced performance in a wide number of applications. However, the scarce high pressure density data (rho pT) limits the development of robust models for process simulation implementation and consequently process development. In this work, high pressure density data of 1-ethyl-3-methylimidazolium tricyanomethanide ([C(2)C(1)im] [TCM]) and 1 butyl-4-methylpyridinium tricyanomethanide ([4-C(4)C(1)py] [TCM]) are reported in a wide range of temperature (283-363) K and pressure (0.1-95) MPa. The new rho pT data and its derivative properties, namely isothermal compressibility (k(T)) and isobaric thermal expansivity (alpha(P)), of the studied ILs and that reported for the 1-butyl-3-methylimidazolium tricyanomethanide ([C(4)C(1)im][TCM]), were successfully modelled using the Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT). New molecular parameters for the tricyanomethanide-based ILs are here proposed allowing a good description of the studied properties while assessing the well-known non-volatile character of the ILs. (C) 2020 Elsevier B.V. All rights reserved.




Thermodynamics; Chemistry; Engineering


Navarro, P; Palma, AM; Garcia, J; Rodriguez, F; Coutinho, JAP; Carvalho, PJ

nossos autores


This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 & UIDP/50011/2020, financed by national funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement. The authors are also grateful to Ministerio de Economia y Competitividad (MINECO) of Spain and Comunidad Autonoma de Madrid for financial support of Projects CTQ2017-85340-R and S2013/MAE-2800, respectively. P.N. and P.J.C. also thank FCT for awarding their postdoctoral grant (SFRH/BPD/117084/2016) and contract under the Investigator FCT 2015 (IF/00758/2015), respectively. All authors thank Infochem-KBC for the use of the Multiflash thermodynamics package in the PC-SAFT calculations.

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