A Group Contribution Method for the Evaluation of the Volumetric Properties of Ionic Liquids Using the Experimental Data Recommended by Mathematical Gnostics

NAN ZHAO, Henrique Binotto Menegolla, Volkan Degirmenci, Zdenek Wagner, Magdalena Bendová, Johan Jacquemin

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Abstract

The volumetric properties of 81 different ionic liquids (ILs) have been modeled as a function of temperature and pressure using an extended version of the group contribution method previously reported by our group (Jacquemin et al. J. Chem. Eng. Data 2008). Prior to correlate collected data from the literature using this model, the mathematical gnostics was used to critically analyze experimental density datasets as a function of temperature (from 217 K to 473 K) and pressure (from 0.1 MPa to 207 MPa) to be then able to recommend one dataset for each IL. In addition, recommended density datasets were then fitted as a function of temperature and pressure using a series of mathematical equations reported in the literature. These fitting equations were then assessed through the comparison of the calculated mechanical coefficients with the limited directly measured experimental data reported in the literature. Among these recommended datasets, 5,399 density data points for 54 different ILs were then used as the training dataset to determine the temperature and pressure dependences on the effective molar volume of 31 different cations and 24 different anions. Then, 2,522 density data points for 27 other ILs were used as test dataset to determine the accuracy of this method. In the light of this analysis, excellent agreement was observed between calculated and recommended literature data within the whole temperature and pressure ranges investigated herein as stated by the overall relative average absolute deviation (RAAD) for each volumetric property, which is lower than 0.31 % and 3.5 % in the case of the density and isobaric thermal expansion coefficient of pure ILs, respectively. Finally, this model was further assessed with other methods reported in the literature in the case of the evaluation of the density of binary mixtures of two ILs as a function of temperature at atmospheric pressure. This analysis demonstrates that the proposed method shows a good ability to evaluate the density even in the case of mixture of ILs with a RAAD lower than 0.25%.
Original languageEnglish
JournalIndustrial and Engineering Chemistry Research
Early online date23 May 2017
DOIs
Publication statusEarly online date - 23 May 2017

Bibliographical note

doi: 10.1021/acs.iecr.7b00753

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