use of multiscale modElling to Minimize coke ProducTion during the methanol-to- HYdrocarbon process

Description du projet

Des modèles multi-échelles amélioreront notre capacité à extraire des hydrocarbures utiles à partir du méthanol

Le méthanol est un combustible manufacturé qui est également un précurseur de produits chimiques précieux. Il peut être fabriqué à partir de plusieurs matières premières comme le charbon, la biomasse, le biogaz et même le CO2 issu des émissions industrielles. Le méthanol est susceptible de remplacer les combustibles fossiles en tant que précurseur d’hydrocarbures de grande valeur, ouvrant la voie à des combustibles et à des produits chimiques plus durables. Le processus méthanol vers hydrocarbures (MTH) est né dans les années 1970, mais sa mise en œuvre dans le cadre industriel date de la dernière décennie. Il reste toutefois confronté à des défis techniques, dont la formation du coke, un résidu solide qui inhibe les processus de réaction. Le projet EMPaTHY, financé par l’UE, emploiera la modélisation multi-échelle pour mieux comprendre le mécanisme de formation du coke dans le processus MTH, afin de le minimiser voire de l’éliminer.

Objectif

The methanol-to-hydrocarbon (MTH) process is a versatile catalytic process that are gradually playing a more important role in the economy. However, an important factor that is inhibiting the profitability of MTH is accumulation of coke in the pores of the catalyst during operations. To reduce or eliminate the coke formation during MTH operations, it is necessary to have a detailed mechanistic insight into its cause of formation. In this proposal, I will achieve this insight through a computational modelling strategy. I will study the mechanism of the MTH process at various time- and length scales, using various computational methodologies. I will use computational fluid dynamics (CFD) to study the fluid flow at the reactor scale and the diffusion in the macropores. I will use kinetic Monte Carlo (kMC) and molecular dynamics (MD) to study the diffusion in the meso- and micropores. Finally, I will use density functional theory (DFT) to study the reactions at the active sites. The processes studied at the various length scales will be coupled together through a multiscale methodology.
Multiscale modelling has steadily evolved over the past decade, but the concept is still at the proof-of-principle stage where the methodology has been demonstrated for simple test systems such as CO oxidation. The methodologies that will provide data to the multiscale simulation, CFD, kMC, MD, and DFT have all reached a high level of maturity. Now is the right moment to use a multiscale methodology to couple these methodologies together and solve the problem of coke formation in the MTH process.
The potential outcomes are the following: 1) an understanding of how coke is formed in the MTH process; 2) a larger acceptance in the catalysis community to use multiscale modelling in the design of new catalysts; and 3) tighter interdisciplinary collaborations.