Workshops

A unique feature of ISCRE 24 will be three workshops available for conference attendees for a nominal additional fee. These will be presented by scholars and experts in these areas and, in some cases, involve vendors who have developed software. The workshops will have a capacity limit and will be filled on a first-come, first-served basis.

All workshops are scheduled from 2:00 pm to 5:00 pm on Sunday, June 12. Note: All workshops run concurrently; you may enroll in only one workshop.

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Computational Catalysis Workshop

Organizer: Matthew Neurock
University of Minnesota, Department of Chemical Engineering and Materials Science
421 Washington Ave. SE, Minneapolis, MN 55455, USA

Summary

The tremendous advances in the theoretical methods and computing power that have occurred over the past few decades have helped to make computational catalysis an invaluable tool in chemical reaction engineering. The workshop is aimed at fostering the use of advanced computational methods including density functional theory (DFT) and molecular simulation of catalytic reactions. The workshop will have a balance of presentations and hands-on tutorials and demonstrations. Participants are asked to bring along their laptops.

Schedule

I. Introduction to Computational Catalysis: Benefits and Challenges

Overview of the capabilities and limitations of Computational Catalysis with focus on realistic expectations of the accuracy, types of problems that can be studied, and time frames necessary to obtain meaningful results. The role of Computational Catalysis in today's industry landscape is also discussed.

II. Computational Methods

A brief introduction to the underlying methods, approximations and algorithms used in multiscale modeling of catalytic reactions: Quantum Mechanical and Wave-Function Methods, Density Functional Theory, Monte Carlo, (Ab-initio) Molecular Dynamics, Descriptor-based catalyst screening.

III. Applications to Catalytic Systems

IV. Hands-on Tutorials

Hands-on guided tutorials will be given to demonstrate the use of first principle quantum chemical methods to gain fundamental insight into surface phenomena in heterogeneous catalytic reactions.

1. Adsorption on Metal Surfaces
2. Reactions on Metal Surfaces

V. Open Discussion and Questions

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Kinetic Models in Chemical Reaction Engineering

Instructors: Dion Vlachos¹, Alex Mironenko¹, Subash Balakrishna^2
1 Chemical and Biomolecular Engineering and Catalysis Center for Energy Innovation (CCEI), Univ. of Delaware, 221 Academy St., Newark, DE 19711, USA
²Optience Corporation, 1999 S. Bascom Ave, Suite 510, Campbell, CA 95008, USA

Summary

This short course focuses on kinetic models and consists of three modules. First, the fundamentals of microkinetic models will be discussed. This will entail description of inputs and outcomes and will cover topics such as reaction network generation, estimation of kinetic model parameters from both first principles and semi-empirical methods, descriptor-based microkinetic modeling for catalyst discovery, model analytics, and complex kinetic model reduction for integration with computational fluid dynamics (CFD). Second, available software will be reviewed and hands-on examples of microkinetic models and analyses will be demonstrated. Third, we will cover optimization methods for nonlinear parameter estimation in kinetic models. Model formulation strategies for effective estimation and experiment design techniques to improve parameter certainty will be presented. Examples from industrial research settings will be used to illustrate the methods.

Presentation slides: Part 1, Part 2

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Laboratory Reactors

Instructors: Alan Stottlemyer and Paul Witt
Engineering and Process Science
The Dow Chemical Company, Midland, MI 48674

Summary

Developed by the Core R&D Reaction Engineering group of The Dow Chemical Company and designed for chemists and engineers who operate or use data from laboratory reactors, this course contains fundamental reaction engineering knowledge essential for generating high quality data from a laboratory scale reactor. The course content includes general principles for designing and operating laboratory reactors. The bulk of the course content focuses on stirred tank and fixed bed reactors for a variety of reaction systems, including homogeneous liquid phase, gas-liquid, gas-solid, liquid-solid, and gas-liquid-solid systems. At the end of this course, chemists and engineers will have a better understanding of the critical factors affecting the performance of laboratory scale reactors and the appropriate means for addressing those factors to maximize the probability of success. This course will also introduce a new, publicly available tool for estimating gradients in heterogeneous catalyst particles and for sizing laboratory fixed bed reactors. This tool is the product of a collaboration between Dow and Purdue University.

Schedule

I. Introduction to fundamental concepts and principles

II. Stirred tank reactors

1. For liquid and gas-liquid systems
2. For gas-liquid-solid slurry systems

III. Fixed bed reactors

1. For gas-solid systems
2. For gas-liquid-solid systems
3. Practical tips
4. Example comparing alternative fixed bed approaches