荷蘭阿姆斯特丹大學Evert-Jan Meijer教授做客第306期化苑講壇
報告題目：Modeling Catalytic Reactions in an Aqueous Environment
報 告 人 ：Prof. Evert-Jan Meijer
報告時間：2017年11月21日（周二）上午10:00
報告地點：化學樓二樓一號會議室
邀 請 人 ：廖榮臻教授
報告人簡介：
Evert-Jan Meijer is holding the chair of Molecular Simulation at the Van‘t Hoff Institute for Molecular Sciences of the University of Amsterdam. He is also affiliated with the Amsterdam Center for Multiscale modeling. Evert-Jan Meijer got a MSc in theoretical physics and a PhD in computational chemistry at the Utrecht University. He worked at various institutions outside The Netherlands, including a post-doctoral position at the IBM Research Laboratory in Switzerland, before returning as a faculty member of the University of Amsterdam. In his current research, he focuses on applying advanced molecular simulation techniques to understand and predict properties of (nano-sized) materials and complex chemical systems.
報告簡介：
Understanding the mechanism and kinetics of chemical reactions in a complex fluctuating environment is a challenge. We demonstrate how ab initio molecular dynamics of chemical reactions in aqueous solution provides novel insight into the role of solvent molecules in the mechanism and kinetics of reactions. In our approach we combine a density functional theory (DFT) description of the electronic structure with advanced free-energy and path-sampling molecular dynamics techniques. This provides an accurate and realistic picture of the thermodynamics, mechanism and kinetics of the reaction pathways. For selected proto-type example reactions, we show how solvent water molecules play an active role in the reaction by participating via hydrogen bonding and mediating proton-transfer processes. This yields a picture of the free-energy profile and reaction mechanism that is fundamentally different from that predicted by gas-phase calculations without explicit solvent.
