Department of Chemistry, CMS – Centre for Molecular Simulation, IQST - Institute for Quantum Science and Technology and Quantum Alberta, University of Calgary, Canada
et
College of Chemistry and Chemical Engineering, Henan University of Technology, Zhengzhou, P.R. China
Vendredi 21 septembre à 14h (salle Magat) :
“Multiscale Modelling : from Clusters to Nanoparticles in Complex Environments – insight into mechanisms for heavy oil upgrading”
Résumé
We are attempting to develop a multiscale, multimethodology approach to the modeling of chemical reactions in complex environments. Our main methods are Density Functional Theory (DFT), Density Functional Tight Binding (DFTB), Quantum Mechanical/ Molecular Mechanical (QM/MM) methods for both DFT and DFTB and the ReaxFF reactive force-field. Born-Oppenheimer molecular dynamics are used both to explore the potential energy surfaces and, within the DFTB/MM/MD approach, to bring in the effects of finite temperature and anharmonic vibrations to yield entropies and free energies. This talk will focus on applications aimed at understanding the mechanisms of chemical reactions in the complex environments involved in heavy oil upgrading.
