Modelling & technology
With computational modelling, we gain insights of chemical reactions, catalysts, and encapsulation. This knowledge helps us to better design biobased chemicals, materials, and fuels.
Computational modelling has become an indispensable approach to investigate scientific questions in chemistry and related research areas. By simulation of the system at different time and space scales, It helps to get insights into the reaction processes and provide recipes for optimization or rational design of catalytic materials and reactions. With close collaboration with experimentalists, it is feasible to carry out cross-disciplinary research and realize knowledge exchange and utilization.
Developments and objectives
In the past years, we continued to apply quantum chemical modelling methodologies to investigate the reaction mechanism of heterogeneous catalytic biomass conversion and numerical simulations to study the mass and heat transfer in porous materials for electrocatalytic conversion of biomass. Meanwhile, new research lines were also opened up in the simulation of encapsulation and separation processes of biological membranes, and mechanisms of CO2 adsorption and capture processes. All research topics have direct collaborations with the ongoing experimental projects of physical chemistry and catalysis & conversion themes.
For the coming period, the objectives are to further develop multiscale and operando modelling approaches to narrow the gap between models and real systems and to strengthen the reaction mechanism investigations of electrocatalytic systems.
Main topics
- Development of kinetic models: Investigation of diffusion in porous materials
- Development of kinetic models: Modelling condensation in micro- and mesopores, reactor/process design and heat integration
- Mass transfer in biological membranes: Modelling of encapsulation process of bioactive compounds in lipid droplets, Modelling of protein separations
- Electro-conversion of biobased feeds into valuable platform chemicals: Development of model electrocatalyst for biomass conversion
- Multiscale modelling of supported solid catalyst for biomass conversion: Investigation of the structure-reactivity relationships of metal carbide catalysts Development of operando modeling approaches
Contact us
Research themes
Catalysis & conversion
We develop sustainable conversions routes and processes utilising renewable feedstocks.
Biobased soft materials
The team explores how natural molecules organise and behave, and use them in soft, materials for food and medical applications.
Modelling & technology
With computational modelling, we gain insights of chemical reactions, catalysts, and encapsulation. This knowledge helps us to better design biobased chemicals, materials, and fuels.