A theoretical study on the feed ratio of dimethyl ether carbonylation on H-MOR zeolites

Monte Carlo and molecular dynamics simulations were performed for the adsorption-diffusion properties of dimethyl ether (DME) and carbon monoxide (CO) pure gas and mixture with different feed ratio in H-MOR zeolite to find out the influence of feed ratio on the DME carbonylation activity. For pure gas, DME adsorbs stronger than CO with a competitive adsorption, and all molecules have relatively good diffusion properties. For the mixture, in low feed ratio (P (CO)/P (DME) = 1-10), the adsorption capacity of CO in 8-MR cannot meet the reaction requirement caused the low carbonylation activity, while increasing the feed ratio (to P (CO)/P (DME) = 20-30) will promote CO adsorption. The optimal feed ratio P (CO)/P (DME) approximate to 27:1 is also discovered. Furthermore, it can also reduce the total molecular per cell and improve the diffusion in each channel which is another factor for the carbonylation activity improvement.

Automated summary

Monte Carlo and molecular dynamics simulations were used to study the adsorption-diffusion properties of dimethyl ether (DME) and carbon monoxide (CO) in H-MOR zeolite at different feed ratios, in order to analyze the impact on DME carbonylation activity. The results showed that a higher feed ratio of CO to DME can promote CO adsorption and improve carbonylation activity, while a lower ratio may lead to insufficient CO adsorption and lower activity. Additionally, optimizing the feed ratio can also enhance diffusion and reduce the total number of molecules per cell, contributing to the improvement of carbonylation activity.