Physical–chemical coupling machine learning approach to exploring reactive solvents for absorption capture of carbonyl sulfide

Yuxiang Chen,Chuanlei Liu,Guanchu Guo,Qiyue Zhao,Hao Jiang,Qiumin Wu,Diyi Fang,Weikang Gao,Yu Chen,Qilong Peng,Kongguo Wu,Benxian Shen,Di Wu,Fahai Cao,Hui Sun

Chemical Engineering Science（2023）

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摘要

•Physical–chemical coupling ML approach was proposed for exploring COS absorption solvents.•Solubilities of COS were collected via Henry's law and reaction equilibrium computations.•Coupling ML method predicts solubilities of COS in both reactive and non-reactive solvents well.•Potential solvents for COS capture were found using descriptor-based molecule generation method.

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关键词

reactive solvents,absorption capture,physical–chemical

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