Descripción del proyecto
Más capacidad para generar hidrocarburos a partir del metanol gracias a los modelos multiescala
El metanol es un combustible artificial y además un precursor de sustancias químicas de gran valor. Se puede fabricar a partir de diferentes materias primas, como carbón, biomasa, biogás e incluso CO2 procedente de emisiones industriales. El metanol puede sustituir a los combustibles fósiles como precursor de hidrocarburos valiosos y ofrecer una forma de generación de combustibles y productos químicos más sostenibles. El proceso de conversión de metanol a hidrocarburos (MTH) existe desde los años setenta del siglo pasado, pero solo se ha aplicado a escala industrial en el último decenio. Aún cuenta con escollos técnicos entre los que se encuentra la formación de coque, un residuo sólido que inhibe los procesos de reacción. El proyecto EMPaTHY, financiado con fondos europeos, utilizará modelos computacionales multiescala para comprender mejor el mecanismo de formación de coque en el proceso MTH y así reducir o impedir su generación.
Objetivo
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.
Ámbito científico
- natural scienceschemical sciencesorganic chemistryhydrocarbons
- natural scienceschemical sciencescatalysis
- natural sciencesphysical sciencesclassical mechanicsfluid mechanicsfluid dynamicscomputational fluid dynamics
- natural sciencescomputer and information sciencescomputational sciencemultiphysics
- natural sciencescomputer and information sciencesartificial intelligencecomputational intelligence
Programa(s)
Régimen de financiación
MSCA-IF-EF-ST - Standard EFCoordinador
20133 Milano
Italia