CH6531 Multiscale Modeling of Heterogenous Catalytic Systems


Heterogeneous catalytic reactors find applications in a wide range of systems: Fuel processing, syn gas and hydrogen production, manufacture of base and platform chemicals (such as ammonia, methanol, etc.), automotive emission control, etc.The course will introduce the audience to multi-scale analysis of solid-catalyzed gas-phase reactions. It will cover the entire spectrum of time and length scales: Semi-theoretical methods for molecular interactions; mechanistic level; and the macroscopic reactor. The course is targeted research scholars and Masters students interested in modeling, analysis and design of solid-catalyzed reactions and reactors.

Course Contents:

Module 1: Introduction to Engineering of Heterogeneous Catalytic SystemsThis module will provide a background to the course, highlight the importance of solid-catalyzed gas-phase reactions in industry and recap the core concepts of reaction engineering.

Module 2: Elementary Steps in CatalysisThis module will discuss structure of the catalytic surface, molecular interactions that are responsible for catalytic conversion and building of a reaction mechanism.

Module 3: Catalysis at the Atomistic ScaleThis module introduces various theoretical and semi-theoretical means to analyze elementary interactions, and use them to estimate parameters for individual reaction steps.

Module 4: Building a Kinetic ModelThe elementary steps and parameters estimated in the previous sections will be used to build detailed microkinetic models. Issues related to thermodynamic consistency of the mechanism will be explored.

Module 5: Analysis and Reduction of Detailed ModelsAnalysis and reduction of detailed models using sensitivity and MARI analyses; partial equilibrium and reaction flux analysis; and a posteriori model reduction will be addressed

Module 6: Model Simulation and AnalysisThis module links the mechanistic reaction kinetics with reactor simulations. Starting with fundamentals of reactor modeling, simulation of ideal and practical reactors will be discussed.

Module 7: Computational Fluid DynamicsThis module deals with using detailed kinetic mechanisms within complex CFD simulations

Text Books:

  1. J.A. Dumesic, D.F. Rudd, L.M. Aparicio, J.E. Rekoske (1996) “The Microkinetics of Heterogeneous Catalysis”, ACS, Washington.
  2. Masel R.I. (2001) “Chemical Kinetics and Catalysis,” Wiley, New Jersey
  3. Deutschmann O. (2013) “Modeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System”, Wiley VCH

Reference Books:

  1.  L.K. Doraiswamy and D. Uner (2013) “Chemical Reaction Engineering: Beyond the Fundamentals”, CRC Press
  2. J.K. Norskov, F. Studt, F. Abild-Pedersen, T. Bligaard (2014) “Fundamental concepts in Heterogeneous Catalysis”, Wiley, New JerseySupplementary Material:

1. Since this is an advanced course, material will be drawn from several recent papers in the literature

2. CHEMKIN 4 User Manual

3. FLUENT 17.2 User Manual