Materials Design, Inc. 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): firstname.lastname@example.org, email@example.com
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 . 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)  method based on a VASP  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 . 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.
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