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MOFdynamics SIGNED

Investigating metal-organic frameworks using excited-state dynamics and theoretical spectroscopy

Total Cost €

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EC-Contrib. €

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Partnership

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 MOFdynamics project word cloud

Explore the words cloud of the MOFdynamics project. It provides you a very rough idea of what is the project "MOFdynamics" about.

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Project "MOFdynamics" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITAT ZURICH 

Organization address
address: RAMISTRASSE 71
city: Zürich
postcode: 8006
website: http://www.unizh.ch

contact info
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name: n.a.
surname: n.a.
function: n.a.
email: n.a.
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 Coordinator Country Switzerland [CH]
 Total cost 187˙419 €
 EC max contribution 187˙419 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2017
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2018
 Duration (year-month-day) from 2018-09-01   to  2021-03-02

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITAT ZURICH CH (Zürich) coordinator 187˙419.00

Map

 Project objective

The success of metal-organic frameworks (MOFs) is rooted in their structural flexibility enabling limitless possibilities for topology design and applicability. An exhaustive synthesis for potential candidate screening is however tedious and inefficient with regard to material consumption and human resources. Theoretical approaches have thus become indispensable for the simulation and prediction of electronic and structural properties.

With the project 'MOFdynamics', we will make a contribution to theoretical structure modeling which will complement experimental research on MOF design. Our proposed computational approach will enable to perform excited-state molecular dynamics simulations and to calculate X-ray absorption as well as fluorescence spectra for solid-state materials, in particular MOFs. Its innovative capacity and the anticipated impact originate from combining the essential ingredients for efficient structure modeling: The treatment of the porous solids is based on periodic boundary conditions. Density functional theory in combination with hybrid functionals is employed for the description of excited states representing the most adequate electronic-structure model. Large-scale applications are made feasible by exploiting advanced computational and technical procedures for high-performance computing. To this concern, the novel developments will be implemented in the CP2K program package and applied for efficient structural characterization and analysis of experimentally synthesized MOFs.

'MOFdynamics' will advance computational tools for state-of-the-art research within the interdisciplinary field of quantum chemistry, solid-state physics and materials science. Its contributions will pave the way for a comprehensive theoretical treatment of recent progress in X-ray spectroscopy. Being implemented in a freely available software package, the proposed research represents a significant added value to the community and European excellence.

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The information about "MOFDYNAMICS" are provided by the European Opendata Portal: CORDIS opendata.

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