Background

The TOPSE CATALYSIS FORUM was created as a framework for an open exchange of views on catalysis in the elds of interest to Haldor Topse. The forum is conceived as a platform for discussions of new reactions and new principles of catalysis in an attempt to jointly look beyond the horizon. In order to facilitate an open debate and to enable all participants to make use of the information received during the meetings in their future work, the forum is held on a non-condential basis. The TOPSE CATALYSIS FORUM works through individual contacts and annual meetings focusing on a single topic. The topic of the 11th TOPSE CATALYSIS FORUM is: Modeling and simulation of heterogeneous catalytic processes In a world of increasing population and consumption, the efciency and environmental impact of industrial processing have become major drivers for development and implementation of new improved technologies. Heterogeneous catalysis and mathematical modeling will remain essential prerequisites in this continuing quest for better utilization of raw materials and energy with less impact on the environment from e.g. waste, pollutants, and green-house gases. While the description of natures behavior by mathematical models has always been one of the engineers favorite tools, the introduction of computers for numerical modeling of chemical systems about 50 years ago was a huge leap forward in terms of model speed and complexity. Today, numerical modeling is used extensively for analysis, design, development, and troubleshooting of catalytic reactors and processes. Typical models in the eld are deterministic and mechanistic and formulated for steady-state or dynamic conditions. However, the ability of the models to predict system behavior and performance requires accurate models for some important phenomena including intrinsic kinetics, mass and heat transfer through the porous catalyst, external mass and heat transfer, xed bed heat conduction, dispersion phenomena, ow distribution of gas and liquid phases, etc. Computational uid dynamics (CFD), describing complex ow elds by solving the equations of motion, energy, and continuity, have opened new opportunities for modeling of chemical systems and catalytic reactors. With increasing computer speed, CFD allows for simultaneous calculation of nite rate chemistry, better geometry resolution, and more accurate turbulence models. Other challenges met by fast computers are dynamic modeling of whole catalytic process plants and model-based control of catalytic processes. Modeling of different reaction engineering systems, e.g. xed bed with pellets or monoliths, trickle bed, uid bed, and micro reactors, is important for both analysis of laboratory reactors and subsequent scale-up to industrial size reactors. However, better modeling also calls for accurate measurements of the rate-determining phenomena. The aim of this forum is to review state-of-the-art modeling of catalytic reactors and processes. It should be done with an open mind in order not just to review current knowledge but also to provide a basis for the development of new modeling principles and tools for the future.

Topse Catalysis Forum

Modeling and simulation of heterogeneous catalytic processes

Munkerupgaard, August 29-30, 2013

Scientic committee

Organizing committee
(gh@topsoe.dk) (jen@topsoe.dk) (jmj@topsoe.dk) (msr@topsoe.dk) Angelica Hidalgo-Vivas Dorte Steen Mller Kurt Agerbk Christensen Louise Jivan Shah Max Thorhauge (ahv@topsoe.dk) (dosm@topsoe.dk) (kc@topsoe.dk) (lsh@topsoe.dk) (mat@topsoe.dk)

Glen Hytoft Jesper Nerlov Joakim Reimer Thgersen Martin S. Skjth-Rasmussen

Program
The TOPSE CATALYSIS FORUM is organized as a two-day topical meeting. The rst day is devoted to overview lectures which set the scene and form the basis for the discussions. On the second day, the discussions and exchange of views will take place in three groups, each organized around a specic sub-topic. Participation is by invitation only. Besides the presenters, representatives from industrial collaboration partners are invited, but the majority of the participants are Haldor Topse staff. On the rst day of the meeting, up to 75 participants will be present, whereas about 50 will take part in the discussions on the second day. The meeting is held on a non-condential basis. Thursday, August 29 07:30-09:00 09:00-09:10 Breakfast and arrival of local participants Welcome address, Jesper Nerlov, Haldor Topse

Friday, August 30 07:30-08:45 Breakfast 08:45-09:00 09:00-12:00 Introduction to group discussions, Joakim Reimer Thgersen, Haldor Topse Group discussions

Grp. 1: Multiphase reactor - chairman: Angelica Hidalgo Vivas, Haldor Topse Evolution of models for trickle bed reactors and their experimental validation Milorad P. Dudukovic, Washington University Application of NMR/MRI techniques in the studies of heterogeneous catalytic processes Igor Koptyug, International Tomography Center Trickle bed reactor modeling and process simulation in hydroprocessing Jorge M. Martinis, Bryan Research & Engineering, Inc. (BRE)

Plenary morning session - chairman: Martin Skov Skjth-Rasmussen, Haldor Topse 09:10-10:00 Development of CFD models for analysis and design of chemical reactors Rodney Fox, Iowa State University 10:00-10:50 Modeling and analysis of kinetics of catalytic reactions Guy B. Marin, Ghent University Coffee break 11:10-12:00 Micro reaction technology for catalysis design, optimization, and simulation Klavs F. Jensen, MIT Lunch Plenary afternoon session - chairman: Glen Hytoft, Haldor Topse

Grp. 2: CFD for chemical reactor engineering - chairman: Kurt A. Christensen, Haldor Topse CFD simulation of catalytic reactors Olaf Deutschmann, Karlsruhe Institute of Technology CFD modeling of multiphase ow in hydrotreaters Srdjan Sasic, Chalmers University of Technology Opportunities, modeling and prospects in membrane-assisted catalytic reactors Martin Van Sint Annaland, Eindhoven University of Technology

Grp. 3: Fixed bed and micro reactors - chairman: Max Thorhauge, Haldor Topse Heterogeneous catalysis with continuous ow microreactors T.A. Nijhuis, Eindhoven University of Technology Modeling and simulation of transient behavior of multi-functional lean NOx catalysts Michael P. Harold, University of Houston On continiuum models for heat transfer in micro porous structures Jinliang Yuan, University of Lund

13:30-14:20

Model-based design, scale-up, and operational optimization of xed bed catalytic reactors and processes Alejandro Cano, Process Systems Enterprise Inc. Modeling catalytic combustion Ioannis Mantzaras, Paul Scherrer Institut

14:20-15:10 Coffee break

15:30-16:20 CFD simulations of xed beds, including a new velocity-based approach to radial heat transfer Anthony G. Dixon, Department of Chemical Engineering, Worcester Polytechnic Institute 19:00 Conference dinner

Closing session - chairman: Kin Grn Knudsen, Haldor Topse 12:10-13:10 Multiscale Process Engineering (MPE) concepts in reaction engineering practice of catalytic systems Milorad P. Dudukovic, Washington University

Lunch between 13:10 and 14:40