应化工与化学学院王志江副教授邀请，美国加州理工学院程涛博士来我校做学术报告，欢迎广大师生参加。

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

报 告 人： 程 涛

报告时间：4月19日（周四）下午14:00

报告地点：明德楼 C1116

报告摘要：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.

报告人简介：

程涛，男，1984年生。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。