Multiscale porous media for a sustainable economy
The science of porous materials is rich in challenging multiscale/multiphysics problems that require innovative computational methods to understand and describe the complexity of biophysicochemical processes in porous materials. We aim to investigate processes that are relevant for reactive transport, physics of surface, sorption, and catalysis, which can contribute to carbon-negative technologies, including the design of materials for CO2 adsorption and sustainable catalysis.
We are particularly interested in exploiting the characteristics of amorphous materials (and possibly High Entropy Materials, HEM) to design more cost-effective and sustainable catalysts (without resorting to transitional elements, which are costly and bear significant environmental burdens) and sorbents for direct air capture (DAC) of atmospheric greenhouse gases.
We model porous materials from the atomistic (molecular dynamics, MD, quantum chemical methods, QC, and Density Functional Theory, DFT) to the continuum/laboratory scale (computational fluid dynamics, CFD, volume of fluid method VOF, mixture theory).
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