CORDIS
EU research results

CORDIS

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

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

Objective

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.
Leaflet | Map data © OpenStreetMap contributors, Credit: EC-GISCO, © EuroGeographics for the administrative boundaries

Coordinator

POLITECNICO DI MILANO

Address

Piazza Leonardo Da Vinci 32
20133 Milano

Italy

Activity type

Higher or Secondary Education Establishments

EU Contribution

€ 171 473,28

Project information

Grant agreement ID: 839376

Status

Grant agreement signed

  • Start date

    1 November 2019

  • End date

    31 October 2021

Funded under:

H2020-EU.1.3.2.

  • Overall budget:

    € 171 473,28

  • EU contribution

    € 171 473,28

Coordinated by:

POLITECNICO DI MILANO

Italy