Prediction of ammonia absorption in ionic liquids based on extreme learning machine modelling and a novel molecular descriptor SEP.

The large amounts of ammonia emissions generated from industrial production have caused serious environmental pollution problems, such as soil acidification, eutrophication, the formation of fine particles and changes in the global greenhouse balance, and also greatly endanger human health. At present, effectively reducing ammonia emissions or recovering ammonia is still a huge challenge. Ionic liquids (ILs) as a new class of green solvent have been introduced for ammonia absorption with great potential, but a huge number on combination systems of ILs lead to the difficulty of measuring the ammonia solubility in all ILs by experiments (e.g., danger and cost). Hereby, this study proposed a novel approach for estimating the ammonia solubility in different ILs. A predictive model was developed based on the novel Algorithm - extreme learning machine (ELM) and the molecular descriptors of electrostatic potential surface areas (S EP) as input parameters. Besides, 502 data points of ammonia solubility in 17 ILs were gathered with a wide range of pressure and temperature. For the total set, the determination coefficient (R 2) and the average absolute relative deviation (AARD) of the developed model were 0.9937 and 2.95%, respectively. The regression plots revealed good consistency between predictive and experimental data points. Results show the good performance and reliability of the developed model, indicating that the proposed approach can be potentially applied for screening reasonable ILs to absorb ammonia from chemical industry processes. Image 1 • 502 data points of ammonia solubility in 17 ILs were collected. • Quantum chemical S EP parameters of ILs were calculated and screened for modeling. • An ELM model was developed with well-performed R 2 (0.9937) and AARD (2.95%). • The proposed model is reliable to predict the ammonia solubility. • The study is potentially helpful to screen ILs for ammonia absorption. [ABSTRACT FROM AUTHOR]