报告题目：Progress with Density Functional Theory and other tools for the multiscale modeling of catalysis

报  告 人：Dennis R. Salahub  University of Calgary, Department of Chemistry

报告时间：4月22日，2:30 PM

报告地点：闵行校区生物药学楼树华多功能厅

联  系 人：魏冬青，徐沁 (34204573) This e-mail address is being protected from spambots. You need JavaScript enabled to view it.

 

报告摘要：My talk will focus on reactions catalyzed by transition-metal-containing nanoparticles. I will show that, under working conditions (in the context of oil sands upgrading), it is necessary to go beyond the concept of structure, minima on a potential energy surface, to include dynamics, entropy and free-energy surfaces.  I will describe a multiscale modelling approach to study benzene hydrogenation on molybdenum carbide nanoparticles (MCNPs) [1]. The QM DFTB method is coupled with an MM force field to yield a quantum mechanical/molecular mechanical (QM/MM) model describing the reactants, the nanoparticles and the surroundings. Umbrella sampling (US) is employed to calculate the free energy profiles for benzene hydrogenation in a model aromatic solvent under realistic conditions. Comparisons are made with traditional methodologies; the results reveal new features of the metallic MCNPs. Under working conditions, rather than being rigid, they are very flexible due to the entropic contributions of the MCNPs and the solvent, which greatly affect the free energy profiles.

 

报告人简介：

Fellow of the Royal Society of Canada since 1998（加拿大皇家科学院院士）

Fellow of the American Association for the Advancement of Science since 2006 (美国科学院院士)

Vice-President and Professor, University of Calgary, since 2003;

Director General, the Steacie Institute for Molecular Sciences at the National Research Council of Canada in Ottawa. 1999-2002;

McConnell Chair Professor, Université de Montreal, 1976-1999;

The pioneer founder of Density Functional Theory (DFT), the most popular method in quantum mechanics at present (密度泛函方法的奠基人之一)

He has published over 250 research papers and four edited books, and has delivered more than 300 invited lectures nationally and internationally.