Prof. dr. Bartolomeo Civalleri
Università degli Studi di Torino, Italy
Theoretical Chemistry Group
Prof. dr. Guillaume Maurin
Université de Montpellier - CNRS, France
Institut Charles Gerhardt Montpellier
Prof. dr. Veronique Van Speybroeck
Ghent University, Belgium
Center for Molecular Modeling
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During the last two decades, metal-organic frameworks (MOFs) have evolved towards one of the most intriguing materials of current science
The main reason for their growing attention is the inherent hybrid nature of the materials, being composed of inorganic and organic fragments, giving rise to an almost unlimited number of existing and hypothetical MOFs. As a result, an experimental screening of new candidates for state-of-the art applications becomes unfeasible. Instead, one has to rely on computational techniques to predict the properties of MOFs and allow for an application-oriented design of new materials.
Due to their hybrid nature, modeling these materials requires simulation techniques that are on the crossroad of molecular and solid-state modeling. Furthermore, the materials possess inherent defects and structural disorder, which may be exploited for beneficial purposes, but which may also compromise the stability of the materials. Modeling such effects requires techniques that may extend to larger length scales than typically encountered in today’s simulations. Finally, it has already been proven that modeling in close synergy with experiment is indispensable to understand peculiar features of MOFs. Therefore, apart from scientists belonging to the modeling field, also a selected number of experimentalists are invited to stimulate discussions between the two communities.
The MOFSIM 2019 workshop aims to address the current state of the art, limitations, and perspectives on the computational tools applied to metal-organic frameworks with a special emphasis on four main topics:
Catalysis and adsorption in MOFs
Electronic properties and derived functions of MOFs
Mechanical, thermal, and chemical stability of MOFs
Frontiers of MOF simulations towards longer length and time scales
During the workshop, renowned computational modelers will share their expertise on each of these four topics, opening the floor for plenary discussions open for every participant. We are expecting the attendance of about 100 modelers, including both Ph.D. students, postdoctoral, and senior researchers, as well as renowned experimentalists in the MOF field to stress the most important open questions regarding the four topics.