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  English.dicp.cas.cn    Posted:2013-06-24
Towards a molecular understanding of solvent effects in chemical reactions

Location:Academic Hall of Bio-tech Building 

Time:2013.6.28 (Friday)  10:00am

Lecturer:Prof. Evert Jan Meijer

Van ‘t Hoff Insitute for Molecular Sciences,University of Amsterdam.

Abstract:

Hydrogen-bonded solvents constitute important solvents in chemistry.Proton transfer is of eminent importance in these type of liquids as they often play a key role in reactive processes. Ab initio molecular dynamics simulation provides an important tool provide an atomistic picture of these processes.We have applied DFT-based (Car-Parrinello) molecular dynamics to studyproto-type reactions involving proton transport in solutions of water and methanol. Specifically we have addressed ruthenium-catalyzed transfer hydrogenation of simple ketones. The simulation clearly demonstrate that the solvent molecules plays a crucial role in inducing reactive events. Usingfree-energy methods and transition-path-sampling techniques we demonstrate how to arrive at a quantitative picture of the thermodynamic and kinetic aspects of the reactions.

Introduction:

Prof. Evert Jan Meijer, is a full professor of chemistry, holding the chair of Molecular Simulation at the Van ‘t Hoff Insitute for Molecular Sciences at the University of Amsterdam. He is also affiliated with the Amsterdam Center for Multiscale modeling. He is member of the board of the international Master program ATOSIM. Prof. Evert Jan Meijer got a MSc in theoretical physics and a PhD in computational chemistry from the Utrecht University, the Netherlands. He held various research positions outside The Netherlands, including a position at the IBM Research Laboratory in Switzerland, before returning as a faculty member of the University of Amsterdam in 1998. One of the current research lines of Prof. Evert Jan Meijer focuses on employing advanced molecular simulations techniques to provide understanding of the role of a fluctuating environment on chemical processes. Research projects in this area focus on catalytic reactions in aqueous solution and enzymatic reactions. Other research lines include proton transfer in aqueous systems and carbon materials at extreme conditions.

Contact:507 Xiao Yu(9997)

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