EMPaTHY
Financiado
use of multiscale modElling to Minimize coke ProducTion during the methanol to...
use of multiscale modElling to Minimize coke ProducTion during the methanol to HYdrocarbon process
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 o...
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.
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Duración del proyecto: 30 meses
Fecha Inicio: 2019-04-10
Fecha Fin: 2021-10-31
Fecha Fin: 2021-10-31
Línea de financiación: concedida
El organismo H2020 notifico la concesión del proyecto el día 2021-10-31
Línea de financiación objetivo
El proyecto se financió a través de la siguiente ayuda:
MSCA-IF-2018:
Individual Fellowships
Cerrada
hace 6 años
Presupuesto
El presupuesto total del proyecto asciende a
171K€
Líder del proyecto
POLITECNICO DI MILANO
No se ha especificado una descripción o un objeto social para esta compañía.
Perfil tecnológico
TRL
4-5
Perfil tecnológico
TRL
4-5
1.31M€ |
Participante