Presentation by:

1. Knut Thorshaug, Martin Plassen, Elisabeth Myhrvold, Jesper Bennetsen, and Jasmina H. Cavka, SINTEF (Oslo, Norway)

We demonstrate a newly developed fixed bed in situ mass analyser (ISMA). The mass is determined from the oscillation frequency of a quartz element, yielding a mass sensitivity below 10 micrograms. Samples up to ca. 500 mg can be studied up to ca. 65 bar and 700 °C. The set-up includes a feed system, product analysis instruments, and a computer for automatization and data logging. ISMA enables time resolved studies of process conditions, e.g. choice of solid, temperature, gas atmosphere, flow rate, and pressure. The instrument is robust, safe, operationally simple, and user-friendly. The ISMA was developed by Arne Karlsson, Rune Lødeng, Karl Henrik Haugholt, and Duncan Akporiaye. For further information contact Jasmina Hafizovic Cavka or Knut Thorshaug. Visitors are welcome to see the instrument, which is located in Oslo.

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  In Situ Mass Analyzer ISMA (SINTEF) - Downloaded 272 times

Presentation by:

1. Reza Monjezi, Javier Ibañez-Abad, Ana Bjelic, Joris W. Thybaut (a) Laboratory forChemical Technology, Ghent (BE)

This presentation focuses on the kinetic parameter estimation using Python as one of the fastest-growing languages in recent years. Python’s main features followed by the code example for solving the first EUROKIN case (aimed at optimizing kinetic parameters) are illustrated in this work. Also, the application of widely-used Python data science packages (Numpy, Scipy, Matplotlib, and Pandas) is reviewed while analyzing the code step-by-step. Additionally, functions applied for importing/exporting data, curve fitting, solving algebraic and ordinary differential equations, statistical assessments, and data visualization are discussed.

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  Parameter estimation using Python - Downloaded 946 times

Presentation by:

1. Vittorio Petrazzuoli (a,b), Yves Schuurman (b), Matthieu Rolland (a), and Adrien Mekki-Berrada (a) (a) IFP Energies Nouvelles, Solaize, FR (b) IRCELYON, Villeurbanne, FR,

Packed bed millireactors are already used for the screening phase of the catalyst development cycle. The possibility to use these reactors for catalysts performance prediction is quite attractive, but it requires a better knowledge of the flow characteristics. For the gas-solid case the major findings are that the value of reactor/particle diameter ratio is crucial and determines the flow characteristics of the packed bed millireactors while the use of porosity fillers improves hydrodynamics and mass transfer. CFD simulations have proven to be accurate and faster than experiments to predict Pe numbers.

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  Hydrodynamics of gas-solid packed-bed millireactors: Experimental and numerical studies - Downloaded 783 times

Presentation by:

1. Jeroen Poissonnier and Joris W. Thybaut (Laboratory for Chemical Technology, Ghent University, BE),

This presentation was the public defense of Jeroen Poissonnier’s Ph.D. Thesis, now presented by Joris Thybaut at the Eurokin workshop.

The transformation of glucose into small amines and aminoalcohols involves homogeneous as well as heterogeneously catalyzed reactions. Experimental investigation in different reactor setups has been performed. A kinetic model was constructed which allows explaining the main features of the complex reaction network. Ultimately, the reductive aminolysis of glucose was simulated and optimized for two very distinct reactor models, the results being validated by a lab-scale trickle-bed reactor measurements.

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  Mastering the interplay between homogeneously and heterogeneously catalyzed reactions: kinetic modeling and scale kinetic modeling and scale-up of glucose aminolysis - Downloaded 960 times

Presentation by:

1. Marie-Françoise Reyniers, Maarten K. Sabbe and Guy B. Marin (Laboratory for Chemical Technology, Ghent University, BE),

This presentation illustrates that the design of bimetallic catalysts can be speeded up by combining (i) first principles based activity-catalyst descriptor relations, (ii) micro-kinetic modelling, and (iii) multi-objective optimization.

Supported Pt is used in a variety of hydrogenation and dehydrogenation reactions and plays a key role in various industrial and environmentally important processes. Pt-bimetallic catalysts often display catalytic properties that differ from those of the parent Pt-metal and offer the opportunity to obtain new catalysts with enhanced selectivity, activity, and stability. Fundamental kinetic models that include catalyst descriptors obtained from Density Functional Theory (DFT) calculations enable to obtain a better understanding of the origin of the catalytic behaviour of Pt-bimetallics and to provide guidelines for optimal catalyst properties.

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  First Principles Multiscale Modelling to design Pt-based bimetallic catalysts for (de)hydrogenation reactions - Downloaded 1583 times

Presentation by:

1. L.W. Bolton, L.A. Chewter, F. Galimberti, J.J. Heiszwolf, X. Nijhuis, H. Spohr, E.H. Stitt, R. van Duren, Jan J. Verstraete, P. Wenmakers, H-J. Zander (Eurokin Consortium Main Committee representatives)

Since its early development, chemical reaction engineering has always strongly benefitted from close cooperation between academia and industrial companies. This has been particularly so in the area of chemical reaction kinetics, where best practice in industry generally lags behind developments in academia. The gap between industrial practice and academic achievement can be closed by a structured and concerted effort to learn from each other’s experiences leading to, on the one hand, an increase in industrial capabilities in the area of reaction kinetics and, on the other hand, a source of industrially relevant themes as input to academic research through close contact with the needs of industry.

The Eurokin consortium on reaction kinetics has been a prime example of this strategy. The close interaction of the industrial members and academia through the Eurokin consortium has also allowed the identification of gaps-and-needs in the area of reaction kinetics in industrial applications. This presentation briefly reviews the areas of cooperation and provides a few examples of results and learnings. After twenty years, the Eurokin consortium continues to generate new projects in the area of reaction kinetics to fulfill the developing needs of industry.

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  Chemical reaction kinetics at the academic-industrial interface - Downloaded 1573 times

Presentation by:

1. Guy B. Marin, Joris W. Thybaut and Kevin M. Van Geem (Laboratory for Chemical Technology, Ghent University, BE),

Major sources of fuels and bulk chemicals consist of complex mixtures of either hydrocarbons or oxygenates. Techniques for the characterization of the latter have progressed tremendously and allow to quantify their composition up to an unprecedented level of detail. Hence, it is possible to account explicitly for the elementary reactions that the feedstock molecules undergo. Very often a limited number of elementary reaction families allows to describe fully the conversion towards fuels or chemicals. The corresponding kinetic parameters have a well-defined chemical meaning and, hence, can in principle be calculated with so-called ab initio techniques. Having identified the relevant elementary reaction families, it is possible to generate the fully detailed reaction network by computer codes. These networks can contain several thousands of elementary reaction. However only a limited number of kinetic parameters are required to implement the reaction kinetics in reactor models allowing to design and optimize the corresponding industrial large-scale production processes.

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  Large-scale production of fuels and chemicals: coping with complex feedstocks and chemistry - Downloaded 1736 times

Presentation by:

1. John Birtill (Highcliffe Catalysis Limited / University of Glasgow, UK),

The Eurokin survey on catalyst deactivation was completed in 2004, and the findings were updated at the meeting in Lyon in 2008. This talk contains an overview of some developments during the past 10 years. The main focus is on empirical modelling of catalyst deactivation and experimental methods for its determination, including development and application of the Parallel Difference method for determining deactivation rate in different segments of a plug-flow reactor. Other aspects covered briefly include monitoring with in situ characterization, accelerated deactivation, mechanisms of sintering, and the stabilisation of nanoparticles in catalyst formulation.

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  What progress in catalyst deactivation ? - Downloaded 1771 times

Presentation by:

1. Freek kapteijn and Jacob Moulijn (Chemical Engineering, Catalysis Engineering Section, Delft University of Technology, NL),

Throughout its existence the Eurokin consortium has been active in developing efficient tools for determining the performance of predominantly heterogeneous catalysts. The general purpose is obtaining intrinsic catalytic information of the active phase, without parasitic influence of transport phenomena, although for instance in reactor design also the performance of commercial catalyst particles is desired.

The development comprised smart experimental testing methods and criteria to test the absence or presence of interfering phenomena on the basis of experimental data. Catalyst testing has been scaled down tremendously during the existence of the consortium. Advances in design and construction of microreactors have been a source of inspiration for the field of catalyst testing. However, there are limits to scaling-down, due to the different scaling dependencies of involved phenomena. A classic challenge is scaling down multiphase systems in beds packed with mm-sized pellets.

The Eurokin consortium is based on a unique cooperation between industry and academia where industry felt a need for a more sound theoretical and practical basis in the field of catalyst performance testing and academic groups enjoyed translating fundamental achievements into a tool kit for kinetic and catalyst performance studies. The cooperation between the industrial and academic members was a big success and Eurokin evolved into a real expertise centre.
An overview will be given of the achievements in the Eurokin consortium regarding performance testing and the challenges where further development is desirable.

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  EUROKIN - 20 years of Catalyst Performance Testing - Downloaded 1518 times

Presentation by:

1. Marie-Françoise Reyniers and Guy B. Marin (Laboratory for Chemical Technology, Ghent University, Belgium),

This presentation focuses on fundamental mechanistic aspects of the zeolite catalyzed conversion of bio-alcohols using first principles microkinetic modelling and illustrates the effect of reaction conditions on competing reaction pathways.
Reaction path analysis enables identification of rate limiting steps and reveals the crucial role of reaction conditions in determining the key surface species, dominant reaction mechanism and pathway. The difference in catalytic performance of the investigated zeolites is rationalized on the basis of differences in stabilization of the reaction intermediates and transition state structures within the zeolite framework.
Finally, a reactor model is applied to simulate a multi bed industrial scale adiabatic reactor, including relevant transport phenomena along with the complete reaction network.

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  Catalysis for renewable resources: bioalcohol conversion - Downloaded 2053 times