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.
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.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences chemical sciences organic chemistry hydrocarbons
- natural sciences chemical sciences catalysis
- natural sciences physical sciences classical mechanics fluid mechanics fluid dynamics computational fluid dynamics
- natural sciences computer and information sciences computational science multiphysics
- natural sciences computer and information sciences artificial intelligence computational intelligence
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
MSCA-IF-EF-ST - Standard EF
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) H2020-MSCA-IF-2018
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
20133 Milano
Italy
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.