Prediction of the solubility of fluorinated gases in ionic liquids by machine learning with COSMO-RS-based descriptors

IF 8.1 1区工程技术 Q1 ENGINEERING, CHEMICAL

Separation and Purification Technology Pub Date : 2025-03-06 DOI:10.1016/j.seppur.2025.132413

Yuxuan Fu, Wenbo Mu, Xuefeng Bai, Xin Zhang, Chengna Dai, Biaohua Chen, Gangqiang Yu

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引用次数: 0

Abstract

The substantial emission of fluorinated gases (F-gases) has exacerbated global climate change. Ionic liquids (ILs) are a type of promising green solvents for capturing F-gases. For efficient screening of IL candidates, this study proposed two machine learning (ML) models multilayer perceptron (MLP) and support vector regression (SVR) based on the critical descriptors from the thermodynamic model COSMO-RS to predict the solubility of F-gases in ILs for the first time. Over 4000 experimental solubility data (25F-gases and 52 ILs) collected were utilized to build the dataset. The used COSMO-RS-based descriptors consist of distribution of surface shielding charge density (σ-profiles) of ILs and F-gases, molecular surface area and molecular volume of anions, cations and F-gases. In addition, the input descriptors include temperature (T), pressure (P) and molecular weight of anions, cations and F-gases. The results indicate that MLP exhibits the better prediction capability compared to SVR, with the average absolute relative deviation (AARD) of 10.16% and coefficient of determination (R²) of 0.9956, respectively. The generalization performance of the MLP model was successfully evaluated by predicting the solubility data of F-gas trans-1,3,3,3-tetrafluoropropene (R1234ze(E)), which are not been learned, with an average AARD of 14.28%. This demonstrates that the developed MLP possesses strong generalization ability, and provide a reliable reference for the screening task-specific ILs for high-efficiency capture of F-gases

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来源期刊

Separation and Purification Technology 工程技术-工程：化工

CiteScore

14.00

自引率

12.80%

发文量

2347

审稿时长

43 days

期刊介绍： Separation and Purification Technology is a premier journal committed to sharing innovative methods for separation and purification in chemical and environmental engineering, encompassing both homogeneous solutions and heterogeneous mixtures. Our scope includes the separation and/or purification of liquids, vapors, and gases, as well as carbon capture and separation techniques. However, it's important to note that methods solely intended for analytical purposes are not within the scope of the journal. Additionally, disciplines such as soil science, polymer science, and metallurgy fall outside the purview of Separation and Purification Technology. Join us in advancing the field of separation and purification methods for sustainable solutions in chemical and environmental engineering.