SPP 2289 Hetero-Aggregates

Hybrid modelling of heteroagglomeration in gas-borne flows using CFD-DEM simulation and machine learning methods

SPP 2289 Hetero-Aggregates

Funding: German Research Foundation (DFG)

Contact person: Nane Kühn

Summary of the overall project:

The second phase of the research project focuses on the development and optimisation of photocatalytically active materials. These materials, which initiate chemical reactions under the influence of light without being consumed themselves, are central to sustainable applications such as air and water purification, energy conversion and hydrogen production. Based on the findings on heteroagglomeration of submicron particle systems from the first phase of the project, tailor-made heteroagglomerates of silica and titania with enhanced photocatalytic activity will be developed.

The aim is to understand and optimise the structure-property relationships of the heteroagglomerates with respect to their photocatalytic efficiency. This includes the systematic investigation of process properties, the targeted preparation of photocatalytically active agglomerates and their characterisation in terms of structure and function. The photocatalytic performance is evaluated by experimental studies such as the measurement of methylene blue degradation.

At the same time, CFD-DEM simulations will be extended to perform extensive parameter studies and generate specific agglomerate structures. A physics-based simulation will then analyse the interactions between the structural and photocatalytic properties of the structures generated by the CFD-DEM simulation. The integration of experimental and simulated data will support the development of data-driven models that accurately describe the heteroagglomeration process and photocatalytic reactions.

The aim of the project is to develop a semi-mechanistic model that will allow optimisation of process design and reduction of experimental measurement effort. This will contribute to precise control and transfer of knowledge to industrial applications.

Goals and tasks of iPAT:

• Development and optimisation of photocatalytically active heteroagglomerates of SiO₂ and TiO₂.
• Systematic investigation of structure-property relationships between heteroagglomerate structure and photocatalytic activity for targeted optimisation of heteroagglomerates
• Use of coupled CFD-DEM simulations to investigate the specific production of heteroagglomerates as a function of process parameters
• Physics-based simulation to analyse the interactions between structural and photocatalytic properties of the materials
• Development of data-driven and semi-mechanistic models for accurate mapping of the heteroagglomeration process and prediction of optimal process parameters.

Figure:

Process for developing a semi-mechanistic model to predict the heteroagglomeration process