H2020Индивидуална стипендия2015–2017

NEW4NEW · New methods for new materials

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

Период: 2015-04-01 → 2017-03-31
Финансиране от ЕС: 154 721 €
Участници: 1
Схема: MSCA-IF-EF-ST

Линиите свързват координатора с партньорите.

Накратко на български

Нови методи за компютърно моделиране изследват взаимодействието между молекули и порести материали, като например зеолитите. Това помага за по-доброто разбиране на химичните реакции, което е важно за подобряването на индустриалните катализатори и разделянето на газове.

Този кратък обзор е генериран от изкуствен интелект

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

Резултати накратко

New methods for new materials

Computational modelling of molecules and materials has had a great impact on understanding experimental observations. A prominent example are chemical reactions where modelling allows one to follow the motion of atoms and to obtain a detailed insight into the process. However, to model chemical reactions, electrons need to be described using quantum mechanics. Moreover, to simulate a given process reliably, both strong chemical bonds and weak van der Waals interactions need to be described with a high accuracy. This is a great challenge for the methods that are currently being used, such as the density functional theory (DFT). One class of systems where this issue is particularly important are porous materials, such as zeolites. Zeolites are important industrial catalysts and also perspective materials for gas separation. During the catalytic process, molecules interact first weakly with the zeolite before chemical reaction takes place. Therefore, if we want to further improve the function of porous materials or develop new ones with desired chemical activity, we need to be able to model reliably both strong and weak interactions. The development of methods that could be used to obtain reliable data for studies of reactions in zeolites is the main goal of the current project. This goal will be achieved by developing and implementing most promising DFT approximations for the treatment of strong interactions and combining them with state-of-the-art methods for the treatment of weak forces. Moreover, understanding the strong and weak points of various methods when applied to processes in zeolites will help us to identify the scheme that could serve as the workhorse method for the next generation of studies.

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

Цел на проекта

Computational modelling of molecules and materials has had a great impacton understanding experimental observations and suggesting new routes fordevelopment. A prominent example are chemical reactions where modelling allows one to follow the motion of atoms and to obtain a detailed insight into the process.To model chemical reactions, quantum mechanics for electrons is neededand currently the most widely used method for this task is Kohn-Shamdensity functional theory (DFT). DFT is exact in principle, but in practice, different approximations are made. These approximations affect the accuracy of description of both strong intramolecular forces (chemical bonds) and weaker intermolecular interactions (e.g., van der Waals forces).If the errors are significant, one can obtain misleading results.Systems where an accurate description of both strong and weak forcesis crucial are molecules in porous materials, such as zeolites.Zeolites are important industrial catalysts and also perspective materialsfor gas separation. During the catalytic process, molecules interact first weakly with the zeolite before chemical reaction takes place.Therefore, if we want to further improve the function of porous materialsor develop new ones with desired chemical activity, we need to be able tomodel reliably both strong and weak forces.It is the goal of this project to develop new reliable methods that willenable the development of new materials. This goal will be accomplished by combining state-of-the-art DFT approximations for modelling strong and weak interactions and implementing promising schemes recently proposed.Using the expertise of the host group, we will use data available for zeolites and molecules in zeolites to validate the methods and understand their accuracy.The ability to model reliably processes in porous materials will have a largeimpact on the development of materials in a range of fields, includingmaterials for solving future energy needs.

Оригинален текст от CORDIS (на английски).

Участници

Heyrovskeho ustav AV CR, v. v. i. · PRAHAКоординаторЧехия