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

Project description

Multiscale models will enhance our ability to get valuable hydrocarbons from methanol

Methanol is a manufactured fuel that is also a precursor of valuable chemicals. It can be made from a variety of feedstocks including coal, biomass, biogas and even CO2 from industrial emissions. Methanol can replace fossil fuels as the precursor to valuable hydrocarbons, offering a route to more sustainable fuels and chemicals. The methanol-to-hydrocarbons (MTH) process has been around since the 1970s but has only been industrially implemented during the last decade. It still faces technical challenges among which is the formation of coke, a solid residue that inhibits reaction processes. The EU-funded EMPaTHY project will use computational multiscale modelling to better understand the mechanism of coke formation in the MTH process to minimise or eliminate its occurrence.


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.


Net EU contribution
€ 171 473,28
20133 Milano

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Nord-Ovest Lombardia Milano
Activity type
Higher or Secondary Education Establishments
Total cost
€ 171 473,28