Speaker Name: Prof. Neeraj Rai (Mississippi State University)

Date: 15-04-2026 (Wednesday)

Time: 14:30 PM

Venue: LC102

Abstract: Transforming one chemical species into another using catalysts is an inherently complex process at the core of chemical process industries. In the case of heterogeneous catalysis, reactants in the gas phase interact with the catalytic sites on the transition metal surface through a complex set of elementary steps influenced by thermodynamic variables such as temperature and pressure. Thermodynamic conditions dictate the nature of coverage on the catalytic surface, which can significantly affect the catalytic process. Computational modeling of these catalytic processes has proven to be a significant challenge, resulting in the use of highly idealized model systems from both system size and thermodynamic condition perspectives, often referred to as the material and pressure gaps, respectively. In this presentation, we will share some of our early work on the modeling of thermal and coverage effects on the surface of transition metal carbides using machine-learned interatomic potentials (ML-IAPs). ML-IAPs enable large-scale molecular dynamics simulations while maintaining quantum mechanical accuracy, a requirement for simulating reactive systems. We will also discuss how this approach allows for probing the solvation environment within zeolite nanopores.