(558au) A Rapid and Accurate QSPR Model for NH3 Solubility Prediction in Ionic Liquids | AIChE

(558au) A Rapid and Accurate QSPR Model for NH3 Solubility Prediction in Ionic Liquids


Tu, W. - Presenter, University of Chinese Academy of Science
Zeng, S., Chinese Academy of Sciences
Zhang, X., Institute of Process Engineering, Chinese Academy
A wealth of ammonia (NH3) is contained in various industrial emissions, such as triamine tail gas and synthetic ammonia tail gas. The direct emissions into the atmosphere not only waste resource but also result in environment problems. In recent years, ionic liquids (ILs) have attracted tremendous attention for their potential use as absorbent for NH3 capture due to high NH3 solubility in ILs.1–3 However, the large number of potential ILs is a big challenge to screen optimal ILs for NH3 absorption via experimental attempts. Therefore, the thermodynamic models, with less dependency on experimental data, for NH3 solubility prediction in ILs are necessary and crucial.

In this work, an ionic fragment contribution-quantitative structure property relationship model, named IFC-QSPR is developed based on charge distribution area (Sσ–profile), total COSMO area (ACOSMO) and volume (VCOSMO) descriptors. The descriptors of ILs are predicted by our previous model, IFC–COSMO model. Then as input of QSPR model, the obtained descriptors are used to predict the NH3 solubility in ILs. The results show that the average absolute relative deviation of the IFC–QSPR model is less than 10%. Moreover, the IFC–QSPR model is free of the dependency on professional software. Therefore, the proposed IFC–QSPR model is a rapid and accurate model to predict NH3 solubility in ILs, which is important for industrial application of ILs for NH3 absorption and separation.


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[2] Shang DW, Zhang XP, Zeng SJ, Jiang K, Gao HS, Dong HF, Yang QY, Zhang SJ. Protic ionic liquid [Bim][NTf2] with strong hydrogen bond donating ability for highly efficient ammonia absorption, Green Chem. 2017; 19: 937–945.

[3] Shang DW, Bai L, Zeng SJ, Dong HF, Gao HS, Zhang XP, Zhang SJ. Enhanced NH3 capture by imidazolium-based protic ionic liquids with different anions and cation substituents, J. Chem. Technol. Biot. 2018; 93: 1228–1236.