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Materials Design will be at the International Conference on Theoretical Aspects of Catalysis

Materials Design® scientist, Xavier Rozanska, will present a poster entitled "Multiscale Simulations with MedeA" at the International Conference on Theoretical Aspects of Catalysis on the UCLA campus in Los Angeles, CA. The conference will run from June 24-28, 2018.  

Here is the abstract:


Multiscale Simulations with MedeA

Naida Lacevic,1 Xavier Rozanska,2

1 Materials Design, Inc., 12121 Scripps Summit Drive, Suite 140, San Diego, CA 92131, USA
2 Materials Design SARL., 42 avenue Verdier, 92120 Montrouge, France
Contact e-mail(s):,

Practitioners and researchers in the field of catalysis and chemistry can achieve a deeper understanding of chemical reaction processes and effectively obtain a broad range of key molecular and material properties based on rigorous atomistic computations, while reaching into the mesoscopic and macroscopic realms.

We illustrate with the first example the need for a multiscale modeling approach in catalysis. A combination of computational methods on different scales, namely DFT and post-Hartree Fock methods, together with Monte Carlo and molecular dynamics classical molecular modeling, provides keys to describe and understand the relevant phenomena in the formulation of ethylene by cobalt-based catalysts.

The second application example deals with the characterization of peptide-functionalized metal–organic framework (MOF) to design enantioselective catalysts [1]. DFT calculations together with newly parameterized molecular dynamics simulations and solid-state NMR spectroscopy were used to understand graft–host interactions and effects imposed by the MOF host on the peptide conformations.

Finally, the long-range arrangements of surface Al vacancies present on the Al2Cu(001) surface is probed by a cluster expansion approach using the UNiversal CLuster Expansion (UNCLE) [2] method based on a VASP [3] training data set. Possible surface structures are explored using a genetic algorithm and Monte Carlo simulations.

These studies are made possible with the integrated modeling environment MedeA® [4]. The combination of powerful theoretical concepts, advanced computational software and today’s extraordinary computational capabilities opens unprecedented opportunities for the industrial and R&D application of computational chemistry and materials science.

[1] Todorova, T., Rozanska, X., Gervais, C., Legrand, A., Ho, L. N., Berruyer, P., Lesage, A., Emsley, L., Farrusseng, D., Canivet, J., and Mellot-Draznieks, C., Chem. Eur. J. 22 (2016) 16531.
[2] Lerch, D., Wieckhorst, O., Hart, G. L., Forcade, R. W., Müller, S. Modell. Simul. Mater. Sci. Eng. 17, 5 (2009).
[3] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14 251 (1994).
[4] MedeA® Software Environment, Materials Design, Inc., 1998-2018;

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2018 Jun 21 - 13 - 2018 Jun 29 - 13

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