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加州理工学院程涛博士4月11日上午学术报告
发布时间:2018-04-09 点击:10

报告人Dr. Tao Cheng (Joint Center for Artificial Photosynthesis, Caltech)

报告题目Computational Virtual Laboratory: Understanding Chemistry from Multiscale Atomic Simulations

报告时间:411日上午10:00

报告地点910-308


摘要

Chemistry, as indicated by the spelling itself (Chem·is·try), is an experimental science. As the fast development of computational hardware and software, one question to all the theoretical chemist is that: if it is possible to carry out an experiment in the computer. In this talk, I will review our current critical breakthrough of multiscale simulation Technique (MST) in extending the simulation time scale (advanced sampling method) and size scale (force field development) to closely simulating the experimental condition. With the help of MST, we can enable computational synthesis, computational characterization and finally computational predictions, leading to the concept of Virtual Computational Laboratory (VCL).  The successful applications of VCL include: revealing the Grotthuss mechanism of oxygen reduction reaction (ORR), distinguishing the chemisorbed CO2 as the first reactive intermediate in CO2 reduction (CO2RR), a panorama of CO2RR to sixteen hydrocarbon productions and interface reactions and evolution of all-solid lithium battery. With the new insight form simulation, we predict new catalysis with 50 times increase in ORR and 100 times increase in CO2RR, which has been experimentally synthesized by closely working with our experimental collaborator.


个人简历

程涛博士,男,1984年出生,籍贯黑龙江。2007年获上海交通大学应用化学学士学位,2009年获上海交通大学化学硕士学位,2012年获上海交通大学应用化学博士学位,硕博期间合作导师为孙淮教授。2012-2015年,在美国加州理工学院从事博士后研究工作,师从William A Goddard III 教授。目前,任加州理工学院人工光合成联合中心研究助理。研究方向为基于原子水平多尺度模拟方法研究电化学化学键活化和先进功能材料。


联系人:李有勇 教授

责任编辑:杨娟



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