The work in this MSCA project was organized into six work packages. Work package 1 (WP1) involved constructing a microkinetic model by use of density functional theory (DFT) calculations. WP2 involved computing the micropore diffusivity of the species involved in the MTH reaction. The micropore diffusivity was obtained from molecular dynamics (MD) simulations. Originally, WP3 involved computing the mesopore diffusivity from kinetic Monte Carlo (kMC) simulations. As described in the report, we found out that it did not serve the overall objectives of the project to carry out work in this work package.
WP4 concerned the computation of the macropore diffusivity and obtaining the effective diffusivity of the species involved in the MTH reaction.
WP5 involved carrying out multiscale simulations of the MTH reaction taking place in a fixed bed capillary reactor.
WP6 consists of using the multiscale model to understand the cause of coke formation and suggest modifications of the catalytic system such that the coke formation could be minimized. At the time of writing, WP6 is work in progress.
The main results of the project are the following:
• We have been able to demonstrate the use of the multiscale methodology on the methanol to dimethyl ether reaction. The reaction network of the methanol to dimethyl ether reaction is a subset of the reaction network of the MTH reaction
• We were able to show that the methanol to dimethyl ether reaction is mass transfer limited.
The results of WP2, the computation of micropore diffusivity from MD simulations, were communicated in for of an oral presentation at the online conference ACS Spring 2021. An overview of the preliminary results of the project was presented as a poster presentation at the online conference International Conference on Theoretical Aspects of Catalysis 2021.
