Machine learning, experiments and molecular simulation demonstrate the adsorption mechanism of acetone on porous carbon at different pressures

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成果类型：

期刊论文

作者：

Su, Rongkui;Li, Zishi;Ma, Xiancheng;Li, Yuying;Zeng, Zheng;...

通讯作者：

Li, YY;Li, LQ;Ma, XC

作者机构：

[Su, Rongkui; Wang, Hanqing; Li, Zishi] Cent South Univ Forestry & Technol, Coll Environm Sci & Engn, Changsha 410083, Hunan, Peoples R China.

[Li, Yuying] Chinese Acad Agr Sci, Inst Bast Fiber Crops, Changsha 410205, Hunan, Peoples R China.

[Sheng, Peng; Li, Liqing; Zeng, Zheng] Cent South Univ, Sch Energy Sci & Engn, Changsha 410083, Hunan, Peoples R China.

[Ma, Xiancheng] Cent South Univ Forestry & Technol, Coll Mech & Elect Engn, Changsha 410083, Hunan, Peoples R China.

[Wang, Shaobin] Univ Adelaide, Sch Chem Engn & Adv Mat, 108 King William St, Adelaide, SA 5005, Australia.

通讯机构：

[Li, LQ ; Ma, XC ; Li, YY ]

Chinese Acad Agr Sci, Inst Bast Fiber Crops, Changsha 410205, Hunan, Peoples R China.

Cent South Univ, Sch Energy Sci & Engn, Changsha 410083, Hunan, Peoples R China.

Cent South Univ Forestry & Technol, Coll Mech & Elect Engn, Changsha 410083, Hunan, Peoples R China.

语种：

英文

关键词：

Porous carbon;Acetone adsorption;Machine learning;molecular simulation

期刊：

Separation and Purification Technology

ISSN：

1383-5866

年：

2023

卷：

323

页码：

124480

DOI：

10.1016/j.seppur.2023.124480

基金类别：

Scientific Research Foundation for Talented Scholars of CSUFT University [2019YJ019, 2020YJ010]; National Nature Science Foundation of China [52000183]; Key Project of Scientific Research Project of Hunan Provincial Department of Education [20A523]; Excellent Youth Fund Project of Hunan Provincial Education Department [21B0248]; Natural Science Foundation of Changsha [kq220815]

机构署名：

本校为第一且通讯机构

院系归属：

机电工程学院

环境科学与工程学院

摘要：

The scientific design and preparation of porous carbon with high VOCs (such as acetone) adsorption capacity are crucial for waste gas treatment. However, it is still challenging to explain the microscopic mechanism of acetone uptake on porous carbon because of the different adsorption conditions, as well as various chemical properties and different pore structures of porous carbon. Here, the prediction model of the adsorption conditions, nitrogen/oxygen groups and pore structures on acetone adsorption capacity was established by machine learning, and the contribution of the nitrogen/oxygen gro...

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Machine learning, experiments and molecular simulation demonstrate the adsorption mechanism of acetone on porous carbon at different pressures

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