IMRC 2017

XXVI International Materials Research Congress

Sociedad Mexicana de Materiales

Scientific Program

Plenary Speakers

August 24, 11:30 hrs.


Prof. Dennis Russell Salahub

Department of Chemistry
University of Calgary

Biography

Dr. Salahub joined the University of Calgary on July 1, 2002 as Vice-President (Research). On July 1, 2003 his mandate was expanded to include internationalization and international relations and he was named Vice-President (Research & International). At the end of his term in June, 2007 he was named Vice-President (Research and International), Emeritus. Dr. Salahub also holds appointments as Professor in the Department of Chemistry at the University of Calgary, as a member of CMS, the Centre for Molecular Simulation, as an member of IQST, the Institute for Quantum Science and Technology and as an Affiliated Faculty of ISEEE, the Institute for Sustainable Energy, Environment and Economy.

Prior to joining the University of Calgary, Dr. Salahub served as the Director General of the Steacie Institute for Molecular Sciences at the National Research Council of Canada in Ottawa from 1999 -2002. From 1976-1999, he was a Professor of Chemistry at the Université de Montreal, holding a McConnell Chair from 1990. A native of Alberta, Dr Salahub has been interested in theoretical and computational chemistry since his undergraduate days in Edmonton, and completed his doctorate in the field at the Université de Montreal. He has published over 320 research papers and four edited books, and has delivered more than 450 invited lectures nationally and internationally. His work has been cited more than 18 000 times and he has an h-index of 65.

Dr. Salahub has served the science and innovation communities on a broad front. He was the Program Leader of the Centers of Excellence in Molecular and Interfacial Dynamics (CEMAID) from 1991 to 1994 and a founding member of the Centre de Recherche en Calcul Appliqué (CERCA) in 1991. He has served on NSERC's Grant Selection Committee and twice on the Reallocation Steering Committee for Chemistry (1997, 2001, Chair). As Vice- President (Research and International) he served on more than 50 Boards and governing committees, including University Technologies, International, iCORE, Calgary Technologies Inc., the Alberta Ingenuity Centre for In-Situ Energy, the Alberta Ingenuity Centre for Water Research, the Alberta Ingenuity Centre for Carbohydrate Science, and the Canadian Space Agency. He contributed to the establishment of the National Institute for NanoTechnology, the Alberta Nano strategy, and to the vision and strategic business plan for the University Innovation Park. He developed strong strategies for internationalization at the UofC with particular emphasis on China and Mexico and emerging strategies for India, Africa and the Middle East.

In 1998 he was named as a Fellow of the Royal Society of Canada, and in 2006 he was named a Fellow of the American Association for the Advancement of Science.

Abstract

Beyond Structure - Multiscale Modeling of Chemical Reactions in Complex Environments

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. The paradigm for the field is shifting from structure and potential-energy surfaces to dynamics and free-energy.

Depending on the advancement of the projects, I will report progress on some of the following applications in the areas of nano-catalysis for oil sands upgrading, and earth science – humic and fulvic substances.

  1. 1. Nano-catalysis for oil sands upgrading: We have recently completed the first multiscale study of the hydrogenation of benzene by molybdenum carbide nanoparticles in a hydrocarbon MM environment including the important anharmonic entropic effects that contribute greatly to the free-energy profile. A next step may be the incorporation of a silaceous (sand) component. We have recently embarked on a similar exploration of Ni-ceria catalysts for the water gas shift reaction. To date we have performed periodic DFT (VASP) calculations for the three important (100), (111) and (110) surfaces of ceria with Ni present either as an adsorbate or as a substitutional dopant. The behavior of oxygen vacancies in relation to the formation of Ce3+ has been elucidated. These DFT calculations are being used in the parameterization of DFTB
  2. 2. Humic and fulvic substances. We are using ReaxFF to study the chemistry of important earth science models. Complex organic mixtures along with metal ions evolve reactively yielding information on the dynamics of molecular units interacting with contaminants.