IMX Seminar Series - Operando modeling of realistic functional nanoporous materials

Nanoporous materials having pores with dimensions less than 100 nm, are omnipresent in many application fields such as catalysis, separation, energy storage, etc. The ultimate dream would be to design materials to specific needs such as having the desired surface area, nanoconfinement, etc. This is a very ambitious goal both for theoreticians and experimentalists, as one is confronted with an inherent problem of attainable length and time scales. From experimental characterization point of view, one tries to push the limits of spatial and temporal resolution to systematically smaller scales, whereas modeling typically adopts a bottom-up approach, starting from atomistic information and trying to bridge to experimental scales. So far, theoretically attainable length scales within the field of nanostructured materials are limited to a few tens of nanometers and common molecular dynamics (MD) runs extend well into the nanosecond range, depending on the level of theory used to calculate the forces between the atoms.
Additionally, it is important to realize that the functional response of materials is largely affected by the conditions in which they do the work. Therefore, it is essential to account in a modeling approach for so called operando conditions taking into account realistic temperatures, pressures, presence of moisture, etc. Operando modeling can certainly not be achieved with one single technique. Instead a range of models based on molecular dynamics (MD) methods, microkinetic models, and machine learning algorithms are currently explored. Within this talk, I will highlight how advanced molecular dynamics simulations can help in understanding the function of nanoporous materials under operating conditions. I will illustrate various modeling concepts by examples in the field of zeolite catalysis, phase transformations in Metal-organic Frameworks. It will become clear how modeling in close synergy with experiment is quintessential in understanding the function of nanostructured materials. I will end with some perspectives on modeling spatiotemporal behavior in nanoporous materials.