文献类型：期刊文献

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

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

机构：[1]Ministry Key Laboratory of Oil and Gas Fine Chemicals,School of Chemical Engineering and Technology,Xinjiang University,Urumqi,830046,China;[2]School of Chemical Engineering,East China University of Science and Technology,Shanghai,200237,China

年份：2026

卷号：7

期号：1

起止页码：109

中文期刊名：Green Chemical Engineering

外文期刊名：绿色化学工程(英文)

基金：financially supported by the National Natural Science Foundation of China(Grant Nos.21878097 and 22178109).

语种：英文

中文关键词：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 R^(2)_(test) 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.