Modelling & Data Science
REACNOSTICS offers
Modelling & Data Science Services, like
Kinetic Model Development
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Automatic generation of kinetic mechanisms from profile data
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Artificial intelligence (AI) optimizes model discrimination
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AI drives data acquisition through active learning
REACNOSTICS profile measurement technology enables the efficient collection of extensive data.
Using AI, kinetic models can be automatically calculated based on these data.
With REACNOSTICS IPOS-DRIFTS measurement technology, it is now possible to measure profiles of adsorbed molecules. This data even enables the development of physicochemically consistent elementary-step models.
AI-based Search for New Catalysts
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Improved performance (activity, selectivity, stability)
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Novel materials for new processes
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In combination with reactor profile measurements for experimental feedback loops
AI-driven workflow for the accelerated discovery, testing, and sustainability optimization of industrial heterogeneous catalysts. The AI methods can systematically take catalyst stability into account and can be refined through experimental data in an iterative feedback loop.
Optimal Design of Catalyst Pellets
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AI-assisted design of catalyst pellets
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Identification of the optimal, process-specific pellet shape
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Multi-objective optimization among competing goals
AI-generated by REACNOSTICS
AI-assisted design of material- and structure-optimized catalyst bodies with a framework that bridges the gap between fundamental surface science and industrial reactor performance. Can be combined with REACNOSTICS single pellet profiling technology.
CFD-Simulations
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Understanding and interpretation of experimental reactor profiles
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Discrimination of chemical and transport effects
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Scrutinizing the invasiveness of profile sampling
Applying reactive computational fluid dynamics (CFD) helps us to understand phenomena in heterogeneous catalyst reactors. Therefore, it can be used to optimize existing processes or design new ones.
Application Example: Particle resolved CFD simulation of the velocity and temperature field inside a wall heated catalytic fixed bed reactor with catalyst particles shaped as hollow cylinders.
For details see: Dong, Y.; Sosna, B.; Korup, O.; Rosowski, F.; Horn, R. Chem. Eng. J. 317 (2017) 204-214.
Chemical Reactor Modelling across Scales
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Modelling for heterogeneous and homogeneous catalysis
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From ab initio scale to continuum scale
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We have a wide variety of methods and tools at our disposal
AI-generated by REACNOSTICS
We offer chemical reactor modelling to understand and optimize existing processes and design new ones. We can cover multiple scales by utilizing a wide variety of methods and tools to deliver comprehensive solutions.