H2020Индивидуална стипендия2019–2021

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

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2019-11-01 → 2021-10-31
Финансиране от ЕС: 171 473 €
Участници: 1
Схема: MSCA-IF-EF-ST

Линиите свързват координатора с партньорите.

Накратко на български

Механизмите на образуване на въглероден наслойка (кокс) при превръщането на метанол в hydrocarbon чрез зеолитни катализатори се анализират с многомащабно моделиране. Разбирането на този процес помага за създаване на по-издръжливи катализатори, което улеснява приложението на реакцията в индустрията.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

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

Two important scientific problems have been addressed in this MSCA project. The first problem concerns understanding the mechanism of coke formation in the methanol to hydrocarbon (MTH) reaction. The MTH reaction is an important industrial reaction that is catalyzed by zeolites and zeo-type materials. In this study, the widely used H-ZSM-5 zeolite catalyst has been considered. A drawback of the MTH reaction is a relatively quick catalyst deactivation caused by coke formation during operation. Modifying the catalytic system such that it becomes more resistant to coking will enable the MTH reaction to be more widely used in the industry. The second problem concerns the application of the multiscale methodology to the MTH reaction. The coke formation is a result of processes happening at various length- and time scales. Being able to apply the multiscale methodology to the MTH reaction is then a crucial step towards understanding the mechanism of coke formation. The two scientific problems of this MSCA project are therefore closely interconnected. Conclusions of the project: At the time of submission of this report, we have been able to apply the multiscale methodology to the methanol to dimethyl ether reaction. The methanol to dimethyl ether reaction is a small part of the extensive reaction network of the MTH reaction. The preliminary results shows that the mass fraction of methanol is gradually decreasing from the inlet to the outlet of the reactor, the methanol conversion is 13%. Furthermore, the methanol mass fraction within the catalyst pellets is very low. This indicates that the process is mass transfer limited.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

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.

Оригинален текст от CORDIS (на английски).

Участници

POLITECNICO DI MILANO · MilanoКоординаторИталия