化工学院第七届国际交流月系列讲座 邀请人：王文俊 化学工程与生物工程学院 化学工程联合国家重点实验室（浙江大学） Dr. Jim Pfaendtner Connie and Steve Rogel Faculty Fellow Associate Professor of Chemical Engineering University of Washington Jim Pfaendtner holds a B.S. in ChE (GA Tech, 2001) and a PhD in Chemical Engineering (Northwestern University, 2007). He is currently the Connie and Steve Rogel Faculty Fellow in Chemical Engineering and Associate Professor of Chemical Engineering. Prior to joining the UW he received an NSF IRFP postdoctoral fellowship to work under the supervision of Profs Greg Voth and Michele Parrinello. Jim is a 2012 Kavli Fellow of the US National Academy of Science, and recipients of a 2012 NSF CAREER award, a 2013 ACS OpenEye Outstanding Junior Faculty in Computation Award recipient, and a 2013 University of Washington Presidential Distinguished Teaching Award (the highest teaching designation awarded at the UW). Jim was also a 2013 participant of the National Academy of Engineering Frontiers of Engineering Education Meeting. Jim’s research group focuses on development and application of computational tools for multiscale modeling and simulation of soft matter systems. June 20th, 2016 10:00 am - 12:00 pm Room 502 - Building 7 Where are we going and when will we get there? A brief tour of how molecular scale simulations help chemical engineers understand thermodynamics and kinetics of complex systems Molecular scale modeling tools like molecular dynamics (MD), Monte Carlo or computational chemistry have long been hailed as panacea for connecting the atomic scale to the mesoscale for many problems of interest to chemical engineers including reaction engineering, self-assembly of nanomaterials and controlling biomolecule structure and function. Unfortunately, severe computational restrictions often limit wide-ranging use of these tools to their full potential. However, emerging multiscale modeling algorithms that are based on molecular techniques can overcome these challenges, dramatically increasing the computer’s viability as a tool for scientific and engineering discovery. In the first part of this talk I will discuss the fundamentals of the Chemical Engineer’s molecular modeling toolkit. Building up from the level of quantum chemistry and electronic structure, I will introduce classical simulations that expand the length and timescales accessible by quantum chemical techniques. I will then discuss common methodologies for how the results of these simulation techniques are connected to macroscopic observables in the context of thermodynamics and kinetics (e.g., multiscale modeling). Closing the first part, molecular simulations will be placed in the context of the growing field of Data Science and its applications in Chemical Engineering. In the second part of the talk we will take a brief tour of recent research results from the Pfaendtner group to demonstrate applications of molecular simulation to two areas: determining the equilibrium behavior of systems (i.e., where we are going?) and studying kinetic features of systems (i.e, when will we get there?). Examples of the former include interfacial phenomena in biomolecular systems such as peptide aggregation and enzyme/solvent interactions. In the case of the latter, I will discuss prediction of kinetics and features of complex reacting systems in the context of biomass conversion and other high temperature chemistry. 邀请人：王文俊 化学工程与生物工程学院 化学工程联合国家重点实验室（浙江大学）