Over the past dozen years or so, I have been fortunate to collaborate with Prof. Alex Bell on a range of fascinating problems in catalysis, which we have tackled together with help of 3 shared postdocs and 6 shared students.  This talk will summarize our recent joint work on the development and application of tools for exploring reaction paths.  On the development side, I'll describe efficient methods for locating paths that connect local minima on potential energy surfaces, using only knowledge of the reactant and product coordinates.  These tools yield a static view of a reaction mechanism.  One of the simplest possible approaces that accounts for dynamical effects is to perform quasiclassical trajectories (QCT) to characterize barrier crossing and recrossing dynamics, which can strongly affect predicted product distributions.  These considerations will be illustrated with hydrocarbon cracking, chain growth and oligomerization reactions in zeolites.

Exploring reaction paths for hydrocarbon conversion chemistry in zeolites:  Tools and applications

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.