Learning Chemistry from a Computer: Recent Applications of Automatic Mechanism Generation for the Microkinetics of CO2 Methanation on Nickel
- TH Department Online Seminar
- Date: Nov 24, 2022
- Time: 02:00 PM (Local Time Germany)
- Speaker: Prof. C. Franklin Goldsmith
- Chemical & Biochemical Engineering School of Engineering, Brown University, Providence, RI, USA | AvH Friedrich Wilhelm Bessel Research Awardee at Theory Department
- Location: https://zoom.us/j/95559570295?pwd=c043TWxrM0hxckZQVy9SZHdqRmFTZz09
- Room: Meeting ID: 955 5957 0295 | Passcode: 472826
- Host: TH Department
Microkinetic mechanisms in heterogeneous catalysis can be incredibly complex, and the development of these mechanisms raises many problems. How do you determine which species and reactions to include? How do you obtain the corresponding parameters?
Moreover, how do you accomplish
these tasks within a "computational budget"? In this talk, I will give
an overview of open source software that automatically generates
microkinetic mechanisms in heterogeneous catalysis, RMG. The basic
methods of RMG will be discussed, and the recent work on CO2 methanation
will be presented as a case study. This case study will highlight many
of the challenges associated with microkinetics in general and
computer-aided chemical discovery in particular.