- W2: Computational Catalysis Workshop
- W3: Managing and Leading Teams
- W5: CoMSEF Workshop: Hands-On with Molecular Simulation
- W6: RAPID Process Intensification Train-the-Trainer Workshop
Annual Meeting Workshops Schedule**
|Sunday, November 10, 2019 • 8:00am - 3:00pm|
|8:00am - 10:00am||Workshop Period I|
|10:00am - 10:30am||Coffee Break|
|10:30am - 12:00pm||Workshop Period II|
|12:00pm - 1:00pm||Lunch*|
|1:00pm - 3:00pm||Workshop Period III|
*Lunch is not included in workshop registration unless otherwise noted.
**Specific schedule for each workshop is listed below. Please consult this description for exact timing for the workshop.
Registration for a workshop costs $150+ (unless otherwise noted) and will be available as an add-on to your registration.
Already registered for the Annual Meeting and want to add on a pre-conference workshop?
Contact AIChE’s customer service team today:
(Outside U.S.) 1.203.702.7660
+Note: If a workshop does not meet the requisite registrations to be conducted, you will be refunded your registration cost and notified prior to the Annual Meeting.
Annual Meeting Workshops
8:00am - 3:00pm
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)
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.
Schedule of Events:
The workshop is conducted over three sessions. Each session comprises of a talk giving an overview of the topic(s) followed by hands-on tutorials.
- The first session would be thermochemistry focused. Topics covered are:
- 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 would focus on kinetics and mean field models. Topics covered are:
- Talk: Overview of empirical kinetic and mean field surface reaction microkinetic models. Simple surface science and reactor models.
- The third session covers the following: 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.
8:30am - 12:00pm
Instructor: Dennis Hess, Georgia Institute of Technology
Engineers typically work in teams where a leader oversees and guides process/product development and direction. When technically-trained individuals undertake a leadership or managerial role, frustration is a frequent outcome, despite technical competency and good intentions. Leaders also run meetings where important decisions are made and changes to existing processes and directions initiated. Unfortunately, meetings are often viewed as ineffective and a waste of time, although they are a necessary part of leadership. This workshop will discuss reasons why engineers and scientists often find adaptation into leadership roles disconcerting and will explore ways to smooth the transition. In addition, reasons for the inappropriate conduct by leaders and meeting attendees that limits meeting success will be discussed and approaches to facilitate effective and productive meetings described.
8:00am - 3:00pm
Instructors: Eric Jankowski, Boise State University, and Sapna Sarupria, Clemson University
Learn modern molecular simulation packages from the developers themselves. This workshop focuses on automating workflows for initializing simulations, managing thousands of jobs, and aggregating data in ways to make simulations more transferrable, reproducible, usable, and extensible (TRUE). We have instructors from MosDEF: Drs. Peter Cummings, Clare McCabe, Jeffery Potoff, Eric Jankowski, and Sharon Glotzer and Dr. Wick Hatch will demonstrate FEASST.
Instructors and Contributors: Goetz Veser, University of Pittsburgh; Cliff Kowall, Lubrizol; Goran Jovanovic, Oregon State University; Paul Yelvington, RAPID
In today’s world, external pressures and advances in adjacent technology areas are creating the need to reassess classical unit operations and look for more efficient solutions for the process industries. The topic of Process Intensification (PI) has attracted considerable attention as a potential means for process improvement. This workshop is for anyone who wants to learn about the implementation of process intensification. The workshop is specifically designed for individuals who educate or train future or early career engineers.
Schedule of events:
- You’ll receive access to the following webinars to view prior to the workshop.
- Introduction Presentation: What is Process Intensification and how is it beneficial?
- Group Exercise #1: Technical Approach to Process Intensification
- Presentation: Industrial Relevance of Process Intensification
- Group Exercise #2: Logistics, Scale and Risk Management Approach to Process Intensification
- Take-Home Exercise: Dividing Wall Column