Kefan Chao, Li Wang, Zekai Jin, Muhua Chen, Xinbao Zhu, Gang Zhang, Bo Fu
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Absorption of dichloromethane using NHD-EG-10 %: Molecular simulation and experimental investigation
The screening of absorbents is crucial to treat dichloromethane (DCM) exhaust gas by using the absorption method. In this work, binding energy calculation based on quantum computational chemistry are used to calculate the absorptive capacity of different absorbents for DCM. The absorption capacity experiment was used to verify the correspondence between the binding energy calculation results and the absorption capacity of the absorbent (R0.872). After intermolecular force analysis and further screening, we choose polyethylene glycol dimethyl ether (NHD) as the main solvent to obtain a better DCM absorbent. The new compound absorbent can be obtained after adjusting the compounding ratio of ethylene glycol (EG) and N-Methyl-2-pyrrolidone (NMP) to NHD. When the compound ratio of NHD and EG is 10:1, the system removal efficiency can reach 93.1 %. It has important application value for the recycling of DCM waste gas in the chemical and medical industries. The theoretical and experimental research in this work is of great significance for the future use of quantum computational chemistry methods to screen high-efficiency absorbents, explore absorption mechanisms and process development.
期刊介绍:
Journal of Industrial and Engineering Chemistry is published monthly in English by the Korean Society of Industrial and Engineering Chemistry. JIEC brings together multidisciplinary interests in one journal and is to disseminate information on all aspects of research and development in industrial and engineering chemistry. Contributions in the form of research articles, short communications, notes and reviews are considered for publication. The editors welcome original contributions that have not been and are not to be published elsewhere. Instruction to authors and a manuscript submissions form are printed at the end of each issue. Bulk reprints of individual articles can be ordered. This publication is partially supported by Korea Research Foundation and the Korean Federation of Science and Technology Societies.