Computational Catalysis Workshop Livestream

The role of simulations has increased tremendously over the past few decades in nearly all fields of science and engineering including heterogeneous catalysis. Computational modeling is playing an increasing role all the way in taking a product from concept to market reality. This workshop is aimed at giving the attendees a quick tutorial of the various multiscale modeling techniques used at different stages of finding novel catalyst materials that can be commercialized. The workshop would benefit both modelers and experimentalists. Topics covered in the workshop include thermochemistry modeling, reaction network generation, microkinetic modeling, and kinetic Monte Carlo methods.

This workshop will be offered in-person at the 2019 AIChE Annual Meeting in Orlando, FL. Register to attend the Annual Meeting

Can't travel to the Annual Meeting? Attend virtually!

Join the live-cast, including opportunities for Q&A.

When: Sunday November 10, 8:00am - 3:00pm EDT

Register for the livestream

Connection details will be emailed in advance of the event. Contact Kevin Chin (Kevic@aiche.org) for assistance.

Schedule of Events

The workshop is conducted over three sessions comprised of a talk giving an overview of the topic(s) followed by hands-on tutorials.

  • The first session is thermochemistry focused. Topics covered include:
    • Talk: Overview of key concepts in heterogeneous catalysis such as surfaces, surface sites, adsorption, and transition states, and the surface thermochemistry, including heat of formation, entropy, and free energy.
    • Tutorial: Use of python libraries such as PyMuTT to build empirical (NASA and Shomate polynomials) and statistical mechanics based models from first principles quantum mechanical calculations and experiments. Additional topics include group additivity, linear scaling relations, Polanyi relations, and descriptors. Estimation of rate constants.
  • The second session is focused on kinetics and mean field models. Topics covered include:
    • Talk: Overview of empirical kinetic and mean field surface reaction microkinetic models. Simple surface science and reactor models.
  • The third session includes a tutorial on mean field microkinetics, reaction mechanism generation and tutorial, and an introduction to kinetic Monte Carlo simulations. Topics covered are:
    • Tutorial: Mean field microkinetic models of heterogeneous catalytic reactions.
    • Talk: Overview of reaction network generation. Tutorial: Generating reaction mechanisms with RING.
    • Talk: Introduction to kinetic Monte Carlo simulations and ZACROS.

Featured speakers

Session 1 (Thermochemistry): 

  • Dion G. Vlachos (University of Delaware)
  • Gerhard Wittreich (University of Delaware)
  • Jonathan Lym (University of Delaware)

Session 2 (Microkinetics and Reactor Models): 

  • Dion G. Vlachos (University of Delaware)
  • Bharat Medasani (University of Delaware)

Session 3 (Demonstration of Microkinetics, Reaction Mechanism Generation, and Kinetic Monte Carlo simulations)

  • Gerhard Wittreich (University of Delaware) and Bharat Medasani (University of Delaware)
  • Srinivas Rangarajan (University of Lehigh)
  • Michail Stamatakis (University College London)

Register for the livestream

Connection details will be emailed in advance of the event. Contact Kevin Chin (Kevic@aiche.org) for assistance.