Absorption of dichloromethane using NHD-EG-10 %: Molecular simulation and experimental investigation

Abstract

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.