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机器学习辅助乙硫醇高效吸收溶剂分子设计
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作者 陈宇翔 刘传磊 +5 位作者 龚子君 赵起越 郭冠初 姜豪 孙辉 沈本贤 《化工学报》 EI CSCD 北大核心 2024年第3期914-923,F0001,共11页
针对传统胺洗脱硫工艺中有机硫脱除效率低,溶剂开发周期长、成本高等问题,利用7种机器学习算法建立了乙硫醇溶解度的定量构效关系模型,运用SHAP方法阐释了乙硫醇的吸收机理,对备选分子库进行了虚拟筛选,识别出高效吸收脱除乙硫醇的溶剂... 针对传统胺洗脱硫工艺中有机硫脱除效率低,溶剂开发周期长、成本高等问题,利用7种机器学习算法建立了乙硫醇溶解度的定量构效关系模型,运用SHAP方法阐释了乙硫醇的吸收机理,对备选分子库进行了虚拟筛选,识别出高效吸收脱除乙硫醇的溶剂。基于COSMO-RS模型计算了14732种溶剂的乙硫醇溶解度,这些分子覆盖了广泛的化学空间;XGBoost算法在预测乙硫醇溶解度方面表现最佳,该算法的R^(2)_(test)为0.66,RMSE为1.22,MAE为0.84;分子结构的复杂程度、共价键分布、电荷分布是影响乙硫醇溶解能力的关键因素;确定了4种候选溶剂:3-乙氧基丙胺、3-二乙胺基丙胺、1,4-二甲基哌嗪和3-丁氧基丙胺;平衡溶解度测定实验的结果表明3-丁氧基丙胺的乙硫醇吸收性能最优,亨利常数为37.34kPa。 展开更多
关键词 分子设计 机器学习 溶解度 吸收
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Kinetics and Mechanism of Hydration of Acrylic Acid over Ion-exchanged Resin:Experimental Exploration and DFT Calculation
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作者 Yang Fengjing Luo Nianjun +11 位作者 Chen Yuxiang Liu Chuanlei Wang Hao Gao Weikang guo guanchu Jiang Hao Zhao Qiyue Zhou Yousheng Wang Yifan Li Peicheng Shen Benxian Sun Hui 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS CSCD 2024年第3期109-121,共13页
Liquid-phase acrylic acid hydration over solid-phase catalysts is a key reaction for the industrial productionof 3-hydroxypropionic acid. However, the relevant literature primarily focuses on the experimental aspects ... Liquid-phase acrylic acid hydration over solid-phase catalysts is a key reaction for the industrial productionof 3-hydroxypropionic acid. However, the relevant literature primarily focuses on the experimental aspects of catalystscreening and exploring reaction conditions, with few accurate descriptions of the reaction kinetics and determination ofthe reaction mechanism. Here, we combined kinetics experiments and theoretical calculations to elucidate the kinetics andmechanism of acrylic acid hydration on a resin catalyst. The pseudo-homogeneous model, and Langmuir-Hinshelwood-Haugen-Watson and Elie-Riedel (ER) heterogeneous models were used to explain the experimental kinetics data. TheER model can explain the experimental data very well, suggesting strong adsorption of acrylic acid on the surface of theresin catalyst. Furthermore, density functional theory calculations show that the hydration follows a stepwise, rather than aconcerted, reaction pathway. The present study provides theoretical insights into the reaction mechanism and kinetics, fillingthe gap in our understanding of the reaction on a fundamental level. 展开更多
关键词 acrylic acid KINETICS resin catalyst DFT method
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