Catalysis Enhanced Sampling: Bridging Molecular Dynamics and Sustainable Biomass Transformation

Date: March-April 2025
Duration: 3 weeks
Home laboratory: Laboratoire de Physique et Chimie Théoriques, Université de Lorraine, France
Host laboratory: Laboratory of Benoit Roux, University of Chicago, USA

The efficient transformation of biomass into valuable fuels and chemicals is crucial for sustainable industry. Investigating catalytic mechanisms and using computational methods, particularly molecular dynamics (MD), provides insights into thermodynamic properties and allows us to discover new pathways. However, performing traditional MD on quantum systems is very resource intensive, hence a transition to using enhanced sampling techniques is needed to reduce computational costs. While a large number of enhanced sampling techniques exist, their application to reaction mechanism discovery has not been evaluated. This project aims to probe the performance of several approaches with regards to ab-initio molecular dynamics for chemical reactions. Collaborating with Prof. Benoit Roux, from the University of Chicago, a detailed evaluation of the performance of enhanced sampling methods will be performed, thus providing a baseline for future MD based studies for chemical reactions, allowing for more accurate chemical models to describe operando catalysis.