The current programme is divided amongst a number of so-called tasks. There are four categories of tasks in all, each with clear deliverables. A brief summary of each category is given below.
Category A – Theoretical methods to obtain kinetics
Microkinetic modelling of heterogeneous reactions.
Microkinetic modeling of heterogeneous catalytic reactions, including methods using scaling relationship for parameter estimation.
Liquid-phase kinetics
Investigation of theoretical approaches and methods to obtain the reaction kinetics of liquid-phase reactions in an indirect way, e.g. from kinetics measured in the gas phase and using knowledge about non-ideality and solvent properties. This includes also polar liquids and resins used as catalyst.
Polymerisation and depolymerization kinetics
Polymer classification and characterization, and principles of polymerization kinetic models. For enabling circular polymers, we also investigate methods and kinetic modelling approaches for depolymerization. Additionally, we are investigating the conceptualization of lab reactors for depolymerisation kinetics.
Py-oil characteristics: database and impact on downstream processes
In the context of circular economy and chemical recycling, a review is carried out on the available literature on tyre and plastics py-oils and a database that summarize the available literature on py-oil composition.
Category B – Experimental methods and reactors to obtain kinetics
Spreadsheets for evaluating absence of transport phenomena
All spreadsheets are continuously maintained and improved based on best practice. For fixed beds the number of correlations and phenomena described was expanded; for trickle beds are more detailed investigation on correlations applicable for beds packed with fines was done. The spreadsheets for the agitated reactors (stirred tanks, slurry reactor, spinning-basket reactor) are improved and expanded with more correlations. Additionally, one for fluidized beds is developed.
Reaction kinetics at high extent of reaction
Review of kinetic studies on systems with a high degree of conversion and evaluation of the approaches used to cope with issues that (apparently) influence the kinetics at very low concentrations of reactants, such as: (i) inaccuracies in analysis at low concentrations, (ii) assumed rate expression may no longer be valid (particularly with power-law kinetics), (iii) competition for an active site with other molecules may dominate, (iv) lumping of kinetics may mask the presence of species of low reactivity (i.e. hard to convert), and (v) axial dispersion has a much stronger impact at high conversion levels.
Methods and approaches for describing the mass transport in catalyst bodies
Review of theoretical approaches and methods to account for the diffusivity in catalyst bodies and the relationship with pore structure analysis. This includes methods based on molecular dynamics. Currently, this has been expanded to porosity modelling from primary nanoparticles and reviewing the current potential of 3D printing techniques for catalytic applications.
Colloidal aggregation of colloidal particles under a unidirectional electric field
Review on colloidal aggregation under external stimuli for material synthesis, mainly focusing on catalysis application. Possible stimula are electric fields and magnetic fields.
Effective heat transfer in fixed-bed reactors
Experimental investigation of effective heat transfer in fixed beds and modelling.
Recycle reactors
Literature review on approaches and methods to adequately describe reactors with internal and external recycle and related issues such as the residence time distribution.
Adsorption beds
Review of the types of reactors used for adsorption experiments and their advantages and disadvantages: issues and guidance reported in the literature, recommendations on how to set up adsorption experiments, and methodologies for extracting adsorption kinetics from breakthrough curves.
Electrochemical reactors
Investigation of methods for electrochemical activation of gas-phase reactions, activating micro structured catalyst surfaces, and kinetic aspects and scale up.
Single-pellet-string reactors
Investigation of the performance of single-pellet string reactors for measuring intrinsic reaction kinetics by means of CFD modelling, including the effect of different ways of packing,
shape of the particles, and heat effects.
Fouling and scale formation
Literature review on key aspects in fouling formation, mechanism steps, detection, approaches to modelling and monitoring fouling.
Fermentation kinetics
Review on experimental tools and experimental methodologies, procedures and reaction kinetics of biomass-based processes and fuels production by means of e.g. fermentation.
Electrification of catalytic reactions
Review of concepts for the electrification of industrial chemical processes, using electricity generated from renewable energy sources, i.e. green electricity.
Category C – Software to obtain kinetics from experimental data
Parameter estimation and design of experiments
The best practice and new developments of software related with reactor modelling, kinetic parameter estimation and the design of experiments (factorial as well as model-based) is monitored. Additionally, tools were investigated to extrapolate uncertainties in reaction kinetics, catalyst descriptors and physical properties to that in the performance of the industrial reactor.
Smart Design of Experiments
Model-based optimal Design of Experiments including model discrimination and uncertainties in parameter estimates, illustrated with case studies implemented in Python.
Machine learning
Review of recent developments in machine learning (data mining) techniques oriented towards process modeling and control with currently the focus on machine learning using previous knowledge in reactor modeling.
Data reconciliation of plant data
Review of methods/tools for data reconciliation and optimal experimental design for improving plant data quality, focusing on the main features of these methodologies and their application to industrial case studies.
Category D – Implementation of kinetics
Beginners guide to kinetics
A Eurokin and reaction kinetics beginners’ guide was developed, based on a paper published in CatTech #), to help the user with using the software and other information available on the Eurokin website and to facilitate research in reaction kinetics. The guide has been supplied with hyperlinks to the relevant web pages and there is help on how to perform experiments and analyse experimental data.
Run-away modelling
Review on experimental and theoretical methods for the determination of gas-phase, catalytic and non-catalytic thermal runaway. Additionally, experimental work on runaway of a chemical reactor, focusing on steady-states multiplicity, Hopf bifurcation and limit cycle.
Planning
The technical plans for the coming year(s) are regularly defined or adjusted at Main Committee meetings which are held three times per year, and which always combined with a workshop focusing on running and completed reviews and tasks.
#) CatTech paper: R.J. Berger, E.H. Stitt, G.B. Marin, F. Kapteijn and J.A. Moulijn, Eurokin: chemical reaction kinetics in practice, CatTech, 5(1), 2001, 30-60.
