Prediction and verification of heat capacities for pure ionic liquids

doi:10.1016/j.cjche.2020.10.040

中国化学工程学报 ›› 2021, Vol. 29 ›› Issue (3): 169-176.DOI: 10.1016/j.cjche.2020.10.040

• Special Issue on Frontiers of Chemical Engineering Thermodynamics • 上一篇下一篇

Prediction and verification of heat capacities for pure ionic liquids

Zhengxing Dai¹, Yifeng Chen¹, Chang Liu¹, Xiaohua Lu¹, Yanrong Liu^2,3, Xiaoyan Ji²

1 State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 211816, China;
2 Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå, Sweden;
3 Swerim AB, Box 812, SE-97125 Luleå, Sweden

收稿日期:2020-09-22 修回日期:2020-10-19 出版日期:2021-03-28 发布日期:2021-05-13
通讯作者: Yanrong Liu, Xiaoyan Ji
基金资助:
This work is financially supported by the Joint Research Fund for Overseas Chinese Scholars and Scholars in Hong Kong and Macao Young Scholars (No. 21729601) and the National Natural Science Foundation of China (No. 21838004). YL and XJ thank the financial support from Carl Tryggers Stiftelse foundation (No. 18:175). XJ also thanks the financial support from Swedish Energy Agency (P50830-1).CL thanks the financial support from National Natural Science Foundation of China (No. 21878143).

Prediction and verification of heat capacities for pure ionic liquids

Zhengxing Dai¹, Yifeng Chen¹, Chang Liu¹, Xiaohua Lu¹, Yanrong Liu^2,3, Xiaoyan Ji²

1 State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 211816, China;
2 Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå, Sweden;
3 Swerim AB, Box 812, SE-97125 Luleå, Sweden

Received:2020-09-22 Revised:2020-10-19 Online:2021-03-28 Published:2021-05-13
Contact: Yanrong Liu, Xiaoyan Ji
Supported by:
This work is financially supported by the Joint Research Fund for Overseas Chinese Scholars and Scholars in Hong Kong and Macao Young Scholars (No. 21729601) and the National Natural Science Foundation of China (No. 21838004). YL and XJ thank the financial support from Carl Tryggers Stiftelse foundation (No. 18:175). XJ also thanks the financial support from Swedish Energy Agency (P50830-1).CL thanks the financial support from National Natural Science Foundation of China (No. 21878143).

摘要/Abstract

摘要： The heat capacity of ionic liquids is an important physical property, and experimental measuring is usually used as a common method to obtain them. Owing to the huge number of ionic liquids that can be potentially synthesized, it is desirable to acquire theoretical predictions. In this work, the Conductor-like Screening Model for Real Solvents (COSMO-RS) was used to predict the heat capacity of pure ionic liquids, and an intensive literature survey was conducted for providing a database to verify the prediction of COSMO-RS. The survey shows that the heat capacity is available for 117 ionic liquids at temperatures ranging 77.66–520 K since 2004, and the 4025 data points in total with the values from 76.37 to 1484 J·mol^-1·K^-1 have been reported. The prediction of heat capacity with COSMO-RS can only be conducted at two temperatures (298 and 323 K). The comparison with the experimental data proves the prediction reliability of COSMO-RS, and the average relative deviation (ARD) is 8.54%. Based on the predictions at two temperatures, a linear equation was obtained for each ionic liquid, and the heat capacities at other temperatures were then estimated via interpolation and extrapolation. The acquired heat capacities at other temperatures were then compared with the experimental data, and the ARD is only 9.50%. This evidences that the heat capacity of a pure ionic liquid follows a linear equation within the temperature range of study, and COSMO-RS can be used to predict the heat capacity of ionic liquids reliably.

关键词: Ionic liquids, Heat capacity, COSMO-RS

Abstract: The heat capacity of ionic liquids is an important physical property, and experimental measuring is usually used as a common method to obtain them. Owing to the huge number of ionic liquids that can be potentially synthesized, it is desirable to acquire theoretical predictions. In this work, the Conductor-like Screening Model for Real Solvents (COSMO-RS) was used to predict the heat capacity of pure ionic liquids, and an intensive literature survey was conducted for providing a database to verify the prediction of COSMO-RS. The survey shows that the heat capacity is available for 117 ionic liquids at temperatures ranging 77.66–520 K since 2004, and the 4025 data points in total with the values from 76.37 to 1484 J·mol^-1·K^-1 have been reported. The prediction of heat capacity with COSMO-RS can only be conducted at two temperatures (298 and 323 K). The comparison with the experimental data proves the prediction reliability of COSMO-RS, and the average relative deviation (ARD) is 8.54%. Based on the predictions at two temperatures, a linear equation was obtained for each ionic liquid, and the heat capacities at other temperatures were then estimated via interpolation and extrapolation. The acquired heat capacities at other temperatures were then compared with the experimental data, and the ARD is only 9.50%. This evidences that the heat capacity of a pure ionic liquid follows a linear equation within the temperature range of study, and COSMO-RS can be used to predict the heat capacity of ionic liquids reliably.

Key words: Ionic liquids, Heat capacity, COSMO-RS

Zhengxing Dai, Yifeng Chen, Chang Liu, Xiaohua Lu, Yanrong Liu, Xiaoyan Ji. Prediction and verification of heat capacities for pure ionic liquids[J]. 中国化学工程学报, 2021, 29(3): 169-176.

Zhengxing Dai, Yifeng Chen, Chang Liu, Xiaohua Lu, Yanrong Liu, Xiaoyan Ji. Prediction and verification of heat capacities for pure ionic liquids[J]. Chinese Journal of Chemical Engineering, 2021, 29(3): 169-176.

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Prediction and verification of heat capacities for pure ionic liquids

Prediction and verification of heat capacities for pure ionic liquids

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