Presentation by: Frerich Keil (Technische Universität Hamburg-Harburg, Germany)

The summary presentation in the zip file explains why conventional steady-state investigations are often unable to give detailed reaction kinetics. Only more sophisticated transient techniques are capable to investigate the real reaction mechanisms. This presentation also assesses the TSR method from SE Reactors (Bohdan Wojciechowski; see “The variety, power & convenience of temperature scanning methods in kinetic studies of chemical reactions”). The 2nd presentation shows several transient methods: wave-front analysis, SSITKA, thermal-frequency response method for studying mass-transfer kinetics, the stopp effect, DRIFT (CO methanation on Ru/TiO2), dynamic microkinetic model of MeOH synthesis, TSR (38 pages).

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  Dynamic methods in chemical kinetics - Downloaded 1256 times

Presentation by: Joeri Denayer – Gino Baron (Dienst Chemische Ingenieurstechniek, Vrije Universiteit Brussel, Belgium)

This presentation shows the importance of a proper description of the adsorption and the diffusion in the hydrocracking of alkanes on zeolites. There is a competitive adsorption in the hydroconversion of a mixture of n-paraffins. The increasing interaction between the molecules at increasing reactant concentrations influences the adsorption mode and also the diffusivity in the zeolite pores. Additionally, the differences in rates when carrying out this reaction in the gas-phase or the liquid phase is discussed.

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  The importance of physisorption in chemical kinetics: zeolite catalyzed reactions - Downloaded 1710 times

(with use of the commercially available parameter estimation package ‘Athena Visual Workbench’)

Presentation by: Michael Caracotsios (Stewart’s Associates, Inc., USA)

Update about the commercially available package Athena Visual Workbench (later renamed to Athena Visual Studio). Presentation concerns modeling and nonlinear parameter estimation, discrimination-identification and criticism, and prediction under uncertainty.

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  Modeling and nonlinear parameter estimation; discrimination-identification and criticism - Downloaded 1767 times

Presentation by: Mark Saeys and Guy B. Marin (Laboratory for Chemical Technology, Ghent University, Belgium)

This presentation applies DFT (density functional theory) calculations on the benzene hydrogenation on a Pt(111) single crystal surface. It demonstrates the basis of this computational methodology. Benzene can adsorb on the surface in various ways and the favourable adsorption ways and reaction routes are calculated. The results are compared with experimental data and show a good agreement. This ab-initio reaction path analysis is also demonstrated for the kinetic modelling of hydrogenation of toluene on Pt/ZSM-22.

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  Reaction path analysis of benzene hydrogenation on Pt based on ab initio calculations - Downloaded 1686 times

Presentation by: Veronique Van Speybroeck, Michel Waroquier (Laboratory of Theoretical Physics, Ghent University, Belgium)

This presentation shows application of transition-state theory calculations on the addition of ethylradical to ethene. It also shows the influence of coupled internal rotations on partition functions in the cyclization of primary ethylbenzene radical, the free rotor approach in hydrogen abstraction reactions, and application of these ab-initio calculations on reactions leading to coke formation.

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  Kinetic parameters of chemical reactions calculated from first principles - Downloaded 1726 times

Presentation by: Guy Marin (Laboratory for Chemical Technology, Ghent University, Belgium)

In this presentation is shown that the kinetics of the complex reaction network of the hydrocracking and isomerization of heavy alkanes can be described adequately using a model focusing on the reactions of the functional groups: alkylshift, PCP-branching, beta-scission, acyclic cracking, and ring opening.
By using physisorption and NH3-TPD experiments and thermodynamic data, the number of adjustable parameters is reduced largely. The presentation also shows the matrix representation of the molecules used, and the advantages of this representation in the simulation.

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  Kinetic modeling of complex reaction networks - Downloaded 1854 times

Presentation by: Freek Kapteijn (Catalysis Engineering, Delft University of Technology)

This is a presentation on advanced reactor types in kinetic studies. It shows the causes of the increased interest for catalyst performance testing and the progress towards testing in smaller reactors and parallellization of reactor systems (downscaling). There is special attention for the swinging microreactor autoclave, various applications and advantages of monolithic systems, the in-situ analysis IR probe, the labscale microriser, the TAP reactor, and the Tapered Element Oscillating Microbalance (TEOM).

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  Trends in experimental techniques for kinetic studies - Downloaded 1839 times

Presentation by: Bohdan Wojciechowski (SE Reactors, USA)

The TSR (temperature scanning reactor) enables fast kinetic investigations that include the investigation of the temperature (both PFR and CSTR). In this method the input flow and temperature are ramped in a prescribed way, and the results are interpreted using algorithms based on fundamental equations for the mass and heat balances, and are patented by SE Reactors. The use is illustrated using a methanol reforming case study and a CO-oxidation case study. Limitations of the method is the requirement of uniform effectiveness in the whole reactor, absence of catalyst deactivation and slow changes of the catalyst texture and surface due to changing conditions. (This presentation is the short summary of 16 slides; there is also a detailed presentation: see “The variety, power & convenience of temperature scanning methods in kinetic studies of chemical reactions”).

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  Developments towards versatile G-L and G-L-S systems - Downloaded 1239 times

Presentation by: Lee Proctor (Mettler Toledo consultant, Phoenix Chemicals, UK)

Applications of real time in-situ reaction analysis in the development of continuous chemical process systems. Continuous processing offers many advantages, particularly for fast energetic reactions, reactions involving toxic compounds and reactions requiring careful control. An example is shown on the development of a multi-stage continuous process of a 4-carbon fragments that are key intermediates to HIV protease inhibitors. The ReactIR™ system allows real-time in-situ reaction analysis. Heat flow calorimetry linked to BatchCad data analysis; HPLC/GC/GC-MS/UV/RI; gas-phase FT-IR and liquid FT-IR.

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  Application of real time in-situ reactor analysis in the development of continuous chemical process systems - Downloaded 1289 times

Presentation by:

1. Tibor Chovan, Aba Boros, Lajos Nagy (University of Veszprém, Hungary),
2. Charles Hasseman (Pressure Products Industries, USA)

Descriptioon of the ROTOBERTY® reactor; an internal recycle reactor (catalyst basket volume: 60 cm3) with a magnetic drive with high RPM and high performance two-stage centrifugal blower for use up to 138 bar and 450°C. The system is supplied with a data acquisition and control system. Application example: Oxitox®: Catalytic oxidation of toxic components on activated solid reagent (Na2CO3).

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  PC-based automation of ROTOBERTY reactor system - Downloaded 1145 times