New methods for new materials

Información del proyecto

NEW4NEW

Identificador del acuerdo de subvención: 658705

DOI

10.3030/658705

Proyecto cerrado

Fecha de la firma de la CE 27 Marzo 2015

Fecha de inicio 1 Abril 2015

Fecha de finalización 31 Marzo 2017

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total

€ 154 720,80

Aportación de la UE

€ 154 720,80

Coordinado por

USTAV FYZIKALNI CHEMIE J. HEYROVSKEHO AV CR, v. v. i.
Czechia

Objetivo

Computational modelling of molecules and materials has had a great impact
on understanding experimental observations and suggesting new routes for
development. 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 needed
and currently the most widely used method for this task is Kohn-Sham
density 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 forces
is crucial are molecules in 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 forces.

It is the goal of this project to develop new reliable methods that will
enable 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 large
impact on the development of materials in a range of fields, including
materials for solving future energy needs.

Ámbito científico (EuroSciVoc)

• ciencias naturales › ciencias físicas › física cuántica
• ciencias naturales › ciencias químicas › química inorgánica › compuestos inorgánicos
• ciencias naturales › ciencias químicas › química física › química cuántica
• ciencias naturales › ciencias químicas › catálisis
• ciencias naturales › matemáticas

Programa(s)

• H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions PROGRAMA PRINCIPAL
  
• H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
  

Tema(s)

• MSCA-IF-2014-EF - Marie Skłodowska-Curie Individual Fellowships (IF-EF)
  

Régimen de financiación

MSCA-IF-EF-ST - Standard EF

Convocatoria de propuestas

H2020-MSCA-IF-2014

Coordinador

USTAV FYZIKALNI CHEMIE J. HEYROVSKEHO AV CR, v. v. i.

• Aportación neta de la UEn: € 154 720,80
• Dirección: DOLEJSKOVA 2155/3 ; 182 00 PRAHA ; Chequia
• Región: Česko › Praha › Hlavní město Praha
• Tipo de actividad: Other
• Coste total: € 154 720,80