Dr. Vincent Dufour

Vincent graduated from Ecole Polytechnique in France with a Master's degree in Materials Chemistry then joined the PhD program of Materials Science and Engineering at Stanford University. During his PhD, he developed statistical methods to accelerate Molecular Dynamics simulations using Kinetic Monte Carlo techniques and random graph theory. He applied his research to the understanding of diamond formation in the interior of Neptune and Uranus through hydrocarbon pyrolysis.

He joined the André Bardow's group in September 2022 and has been working on developing computational methods for the screening of porous materials for separation processes.

Vincent and his co-authors’ research was released in a pre-print on ChemRXiv (https://doi.org/10.26434/chemrxiv-2024-zz89s-v2). They show that classical Density Functional Theory (cDFT) is a promising tool to screen porous materials for separation processes. This method can reproduce adsorption property estimations from state-of-the-art methods while being 100 times faster. They present several key developments to cDFT that increase the generalizability of this method such as the inclusion of Coulombic interactions which are crucial to get accurate calculations with CO₂, and the calculations of enthalpies of adsorption with cDFT, an important property for separation process modeling.