Design and optimization of reactive dividing-wall extractive distillation process for dimethyl carbonate synthesis based on quantum chemistry and molecular dynamics calculation

The preparation of dimethyl carbonate by transesterification of ethylene carbonate and methanol has an important application in industry. The preparation of dimethyl carbonate by reactive distillation and the efficient separation of dimethyl carbonate and methanol are the inevitable requirements of the sustainable development of extractive distillation. Based on the quantum chemistry calculation and molecular dynamics calculation analysis, a better extractant (2-Furaldehyde) was selected. The simulated extractive distillation was designed to separate dimethyl carbonate methanol. The sigma - profile was drawn by using COSMO-SAC model, and three different separation processes of dimethyl carbonate production were compared and optimized. Taking TAC as the objective function, the separation process of reactive dividing-wall extractive distillation can reduce about 21% and carbon dioxide emission by about 10% compared with the common reactive distillation process, which has obvious economic advantages and environmental performance. Through the economic and environmental optimization analysis of the production and separation process of dimethyl carbonate, it provides a certain guiding significance for the actual production of dimethyl carbonate and the separation of dimethyl carbonate methanol.