文献类型：期刊文献

英文题名：Prediction of organic sulfur solubility in mixed solvent using feature-based transfer learning and a hybrid Henry's law constant calculation method

作者：Liu, Yang[1];Chen, Yuxiang[2];Liu, Chuanlei[2];Cui, Yupeng[2];Zhao, Qiyue[2];Guo, Guanchu[2];Jiang, Hao[2];Wu, Qiumin[2];Wen, Haiyang[2];Cao, Fahai[2];Shen, Benxian[2];Sun, Hui[1,2]

机构：[1]Xinjiang Univ, Sch Chem Engn & Technol, Key Lab Oil & Gas Fine Chem, Minist Educ, Urumqi 830046, Xinjiang Uyghur, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China

年份：2026

卷号：7

期号：1

起止页码：109

外文期刊名：GREEN CHEMICAL ENGINEERING

收录：EI(收录号：20244517333929);WOS:【ESCI(收录号:WOS:001621439300001)】；

基金：Acknowledgments This work is fi nancially supported by the National Natural Science Foundation of China (Grant Nos. 21878097 and 22178109) .

语种：英文

外文关键词：Organic sulfide; Absorption; Mixed solvent; Transfer learning

摘要：Machine learning (ML) algorithms are playing increasingly important roles in exploring solvents for wide industrial applications. However, most ML strategies for solvent screening neglect the contributions of intermolecular interactions among solvent components, resulting in reduced prediction accuracy for the solubilities of solvent mixtures. In this study, we propose an efficient method combining feature-based transfer learning and a hybrid Henry's law constant (HLC) calculation method to assist the exploration of promising solvent mixtures to remove organic sulfides. The incorporation of predicted HLC values from established models as features significantly enhances the prediction accuracy for various organic sulfides. In the case of 2-propanethiol, the prediction shows a R2test of 0.91, RMSE of 0.0166, and MAE of 0.0118. The hybrid HLC calculation method, which incorporates non-ideal interactions between two solvent components, outperforms both the conductor-like screening models for real solvents (COSMO-RS) and ideal solution methods in predicting experimental HLC values. The present method successfully predicts a hybrid solvent for methanethiol (MeSH) removal. Both static and dynamic absorption experiments confirm that this designed solvent mixture has the lowest HLC of 370.48 kPa and the highest removal rate of 80.38% for MeSH.