Molecular dynamics and steady-state process simulation coupled research on CCLG system design for cleaner production of EG

Abstract

BackgroundThe CO2 capture technologies such as chemical-looping gasification (CLG) and reformation (CLR) receive more and more attention under the globally warming environment. In this paper, the mechanism of coal chemical-looping gasification (CCLG) process with copper-based oxygen carrier is analyzed by molecular dynamics (MD) simulation and steady-state process simulation to produce high purity ethylene glycol (EG). MethodsFirstly, the effect of temperature and mass ratio of coal and CuO on CCLG process are investigated with gasification experiments. Secondly, the MD simulations in ReaxFF force field are performed in purpose of obtaining the micro-level information and cross-reference with experimental results. Finally, an innovative process to produce high purity EG is designed based on CCLG process from the above simulations and experiment results. Significant findingsThe results of gasification experiments show that the optimal reaction temperature is 850°C and the optimal mass ratio of coal to CuO is 1:1.5. The results obtained from the MD simulations are found accordant with the experimental results. The EG targeted CCLG process basically meets the mass ratio required by the production of EG, and the CO2 emissions of the whole process is only 0.018 kg-CO2/kg-EG.