Journal Article10.1021/acs.iecr.2c00321
Revealing the Structure–Interaction–Dissolubility Relationships through Computational Investigation Coupled with Solubility Measurement: Toward Solvent Design for Organosulfide Capture
Chuanlei Liu,Yuxiang Chen,Hao Jiang,Kongguo Wu,Qilong Peng,Yu Chen,Diyi Fang,Benxian Shen,Di Wu,Hui-Ping Sun +9 more
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TL;DR: In this article , a series of compounds including alkanolamines, amines with cyclic substituents, etheramines, polyamines, sulfonamides, and several commercial physical absorption solvents were selected and methyl mercaptan (MeSH) was used as a model organosul fi de for both the quantum chemistry calculation and solubility measurement.
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Abstract: : Understanding the complex relationships among molecular structures, weak solute − solvent interactions, and dissolving a ffi nity is fundamentally important to successfully identify potential solvents from a large chemical space for diverse absorption capture and separation. In this study, a series of compounds including alkanolamines, amines with cyclic substituents, etheramines, polyamines, sulfonamides, and several commercial physical absorption solvents were selected and methyl mercaptan (MeSH) was used as a model organosul fi de for both the quantum chemistry calculation and solubility measurement. The weak intermolecular interactions within di ff erent solvent − solute systems were examined by using reduced density gradient and quantum theory of atoms in molecules analyses. The relationship between the structural characteristics of the solvents and their interactions with MeSH was revealed, and the intermolecular interaction is correlated to the dissolubility of MeSH-in-solvent. Rules for designing molecules were proposed and used to guide the generation of a potential solvent with enhanced dissolving a ffi nity to MeSH, 1-(2-(diethylamino)ethoxy)butan-2-amine. It is indicated that the designed compound has stronger intermolecular interaction with MeSH as compared to the screened solvent candidate. The present study enables e ffi cient molecular exploration and design of solvent candidates for absorption capture of diverse environmental unfriendly compounds as well as wide separation applications based on selective dissolving.
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Citations
Interpretable Machine Learning Model for Predicting Interaction Energies between Dimethyl Sulfide and Potential Absorbing Solvents
Chuanlei Liu,Yuxiang Chen,Guanchu Guo,Qiyue Zhao,Hao Jiang,Kongguo Wu,Qilong Peng,Yu Chen,Diyi Fang,Benxian Shen,Haitao Shen,Di Wu,Hui Sun +12 more
TL;DR: In this article , an ML model for predicting the interaction energies (Eint) between dimethyl sulfide and potential absorbing solvents is presented. But, the model is limited to focusing on the molecular fragments containing the main center (MC) and secondary center (SC) rather than the whole molecule.
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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,Wei Gao,Yu Chen,Qilong Peng,Kongguo Wu,Benxian Shen,Di Wu,Fahai Cao,Hui Sun +14 more
TL;DR: In this paper , a physical-chemical coupling machine learning approach was proposed to explore absorption solvents for capturing a reactive organosulfide, COS, by integrating physical absorption calculated using Henry's law and chemical absorption derived from reaction equilibrium calculation.
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Intelligent Molecular Identification Approach to High-Efficiency Solvents for Organosulfide Capture Using the Active Machine Learning Framework
Yuxiang Chen,Liu Chuanlei,Yang An,Yue Lou,Yang Zhao,Qiansheng Cheng,Hao Jiang,Kongguo Wu,Benxian Shen,Xianghui Zhang,Fahai Cao,Di Wu,Hui Sun +12 more
TL;DR: High-efficiency solvent identification for organosulfide capture using an active machine learning framework. A stepwise screen approach identifies optimal solvent candidates by molecular similarity search and iterative molecular addition to the training dataset.
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Double H-bonds multimer absorbent design for H2S absorption
Pei Liang,Qun Wu,Chun‐Ran Chang,Guang‐Wen Chu,Hai‐Kui Zou,Baochang Sun,Jianfeng Chen +6 more
TL;DR: Double H-bonds multimer absorbent design for H2S absorption exhibits high H2S solubility and low viscosity with strong intermolecular forces and good regeneration performance.
Double H-bonds multimer absorbent design for H2S absorption
08 Jul 2023
TL;DR: A double H-bonds multimer absorbent for H2S absorption was designed via intermolecular self-assembly using DBU and EG under the guidance of QCC as discussed by the authors .
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