Analysis and Simulation of Diethyl Carbonate Synthesis via CO2 and Ethanol Conversion

Abstract

Objective: The objective of this study is to analyze and simulate the synthesis of diethyl carbonate (DEC) from the conversion of carbon dioxide and ethanol. The focus is on evaluating the best operating conditions, such as temperature and pressure, using the Aspen Plus software for process simulation. In addition, the study seeks to compare the results obtained with data from the literature and validate the simulation through previous studies.   Methodology: To achieve the objective, thermodynamic models were used, such as the NRTL for the liquid phase and the Peng-Robinson equation state model for the vapor phase. The reactor chosen for the simulation was of the PFR type, and the catalyst used was cerium dioxide. Kinetic parameters and reactions were based on previous studies. The simulation was performed by varying the temperature and pressure of the system, feeding the data into the Aspen Plus software.   Results and Conclusion: The simulation results indicated a maximum DEC production of 4.268 kmol/h, obtained at a temperature of 165°C and pressures of 150, 200 and 250 bar. Ethanol conversion reached 90.58% under these conditions. It was found that atmospheric pressure is not suitable for the reaction to occur. Comparison with previous studies and simulation validation showed satisfactory agreement. Phase analysis along the reactor revealed significant changes in the phase diagram as the reaction progressed. In short, this study contributes to the understanding of the DEC synthesis, highlighting the ideal operational conditions for its sustainable production.   Originality/Value: This study focuses on the production of diethyl carbonate (DEC). It offers an original approach by analyzing the best operating conditions for the synthesis of DEC from carbon dioxide and ethanol. The results obtained demonstrate a maximum production of DEC and a high conversion of ethanol, contributing to the development of sustainable processes and the replacement of toxic compounds with environmentally friendly alternatives. This research is of significant value in expanding existing knowledge about ECD production and its potential impact on the industry.