H2020Индивидуална стипендия2020–2022

SmartDeZIgn · Smart Design Tool of High Performing ZIF Membranes for Important CO2-Related Separations

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

Период: 2020-05-01 → 2022-04-30
Финансиране от ЕС: 153 085 €
Участници: 1
Схема: MSCA-IF-EF-RI

Линиите свързват координатора с партньорите.

Накратко на български

Зеолитните имидазолатни рамки (ZIF) се изследват като мембрани, които разделят газове чрез промяна на молекулярната им структура. Това помага за създаването на по-евтини методи за намаляване на емисиите на въглероден диоксид и спестяване на енергия.

Този кратък обзор е генериран от изкуствен интелект

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

Резултати накратко

Smart Design Tool of High Performing ZIF Membranes for Important CO2-Related Separations

Separation processes constitute a highly important tool in our efforts to mitigate CO2 emissions. However, today’s separations are tremendously energy intensive, (separating various gases accounts for ~15% of the total global energy consumption), and they don’t achieve the desired performance for CO2-related separations. Zeolitic imidazolate frameworks (ZIFs) in the form of membranes, are studied towards developing cheaper, and better performing separation methods. Their most fascinating aspect is their modification and/or functionalization capabilities: ZIFs can be modified on the molecular level, and this can potentially provide control on their macroscopic properties. In other words, someone could tailor their separation performance by applying the appropriate changes in their framework (i.e. by using optimal variants of the ZIF building blocks). However, the correlation between the molecular structural changes and their subsequent ZIF separation efficiency is a very complex correlation that is yet to be resolved. Unveiling this correlation is very important, since it is expected that proper implementation of such materials in separation processes can have a huge impact on the global economy as well as on our effectiveness in reducing CO2 emissions. In this project the main objective was to unmask the missing modification-separation correlation in ZIFs. Modification comes in the form of replacing the structural sub-units of the framework. Regarding the separation performance, we focused on the diffusivity of gases ZIFs, since this is the main driving force in separations with such materials. First, a novel artificial intelligence (AI) tool was developed, that is the first-reported tool that can predict the diffusivity of any gas in any known or un-known ZIF, as long as a researcher-user knows simple and readily available information about the ZIF structure under consideration. Then, with the help of this AI tool we were able to identify highly performing ZIFs for three highly challenging, CO2-related separations: H2/CO2, CO2/N2 and CO2/CH4. Finally, a new approach based on genetic algorithms was used and a software that can construct and propose optimal ZIF structures was developed.

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

Цел на проекта

With CO2 emissions being an eminent threat of unprecedent global impact, cheap ways to separate it from related gas mixtures are regarded as one of the biggest environmental challenges of our century. One alternative to the current methods is membrane-based separations. However, with today’s available materials, membranes are trapped in an upper boundary permeability-selectivity performance, below the target values of industry related applications. Zeolitic-imidazolate frameworks (ZIFs) can lead to the development of membranes with high performance due to their functionalization that alters their separation performance. They haven’t achieved the status of game changer materials, though, due to limited knowledge of the structural modification-separation performance correlation. Although there are indications that replacement of the organic linker or the metal in ZIFs, affects considerably the diffusivity and separation of gases, no systematic investigation has been carried towards this direction.I propose a novel method for the design of ZIFs of unprecedented selectivity for CO2 urgent separations: H2/CO2, CO2/N2 and CO2/CH4. The design will be based on the substitution of the organic linker and/or the metal centers of ZIFs. I will develop a computational tool based on machine learning methods which will screen all the suitable metals/linkers in combination with the hundreds of available ZIF topologies. The algorithm’s goal will be to find the missing correlation between these replacements and their impact on the separation efficiency of ZIFs. To achieve this, and contrary to the current screening machine learning-based methods, which focus solely on “static” host-guest interactions (sorption), my algorithm will take into account also the diffusivity (the governing mechanism in membrane-based separations), by adopting realistic structural flexibility response. This will facilitate the design of the optimum material for the three separations.

Оригинален текст от CORDIS (на английски).

Участници

NATIONAL CENTER FOR SCIENTIFIC RESEARCH ""DEMOKRITOS"""" · Agia ParaskeviКоординаторГърция