Typical jobs that were carried out successfully

1.	Model discrimination and kinetic parameter estimation in a catalytic hydrogenation process   The customer had carried out a series of hydrogenation experiments using gaseous hydrogen on a slurry catalyst in an agitated pressurized reactor vessel. The temperature, pressure, catalyst concentration and other liquids concentrations were varied. For obtaining the appropriate reaction kinetics, a number of chemically feasible reaction models with various kinetic rate expressions were developed and fitted and checked using statistical tools in order to discriminate between the models and to point the 'best' model. The reliability of the models were expressed by means of extensive statistic information. Additionally, calculations allowed to design additional experiments to facilitate the discimination between rival models and to improve the reliability of the kinetic parameters estimated.
2.	Modelling of transport limitations to perform a kinetic parameter estimation in a catalytic hydrogenation process   In another job, similar work as described above was followed by simulations of larger production reactors. This required proper simulation of all heat and mass transfer phenomena taking place. Additionally, it required an estimation of the effect of the uncertainty in the kinetic parameters, estimated using the lab-scale experiments, on the performance of the large reactor. This knowledge often allows a significant improvement of the productivity and/or the efficiency of current production processes.
3.	Engineering calculations on a bench-scale rig at Johnson Matthey catalysts   In order to develop an improved large production facility, Johnson Matthey Catalysts needed to make a proof of principle by means of a bench-scale rig that should simulate the requirements of the large-scale plant as much as possible. In order to achieve this, a large number of engineering type calculations were done, e.g. expected temperatures of reactor internals, expected conversions in the presence of strong diffusion limitation inside the porous catalyst pellets, and effects of side reactions. In combination with general expertise and after several discussions a number of advices for adaptation of the rig were given to the customer. The rig is currently under construction.
4.	Literature studies on kinetics and thermodynamics   A literature study was performed on the kinetics of the reactions occurring in a Sulphur Recovery Unit, including the effect of thermodynamic equilibrium. Additionally, a literature study was performed on the equilibria of adsorption of hydrogen sulphide and carbon dioxide in amine-water mixtures for acid gas removal. Both studies were performed for Protomation bv.
5.	Simulation of a biodiesel production reactor   Biodiesel can be produced from vegetable oils such as rapeseed oil. For this, the oil should be converted with e.g. methanol via a catalyzed transesterification into the corresponding methyl esters. The job was to simulate a slurry reactor using a basic heterogeneous catalyst with a given set of reaction kinetics. Significant concentration gradients on pellet scale had to be accounted for. It also appeared to be prerequisite to take into account the large influence of the non-ideality of the liquid phase, which puts special demands on the simulation model.
6.	Intrinsic reaction kinetics derived from transport-disguised experimental data   The intrinsic reaction kinetics of the water-gas shift reaction over a proprietary catalyst was estimated using an extensive set of experimental data measured by the customer. Temperature, gas composition and catalyst shape were varied. Since the data were measured on the full pellets and extrudates, the effects of heat and mass transfer limitations had to be accounted for. The kinetic parameter estimations were performed for various kinetic rate expressions found in the open literature. The final model could well describe the experimental results obtained in the larger commercial reactor. The results were presented together with discussion and some recommendations. The work was carried out on request of Plug Power Holland B.V..