Seminars & Events

CSE Community Seminar | November 7, 2025

Presenter Adam P. Willard, Francis Wright Davis Professor, Department of Chemistry, MIT

Talk Title Modeling the role of surface atomic vibrations on the dynamics of molecular adsorbates

Abstract

Many electrochemical systems involve the reactions of surface-adsorbed molecules. The microscopic processes of surface adsorption and desorption are therefore fundamental to the performance of these systems. These processes involve the interactions of the adsorbed molecular species with the collective atomic vibrations of the surface (i.e., phonons). Representing these interactions in atomistic simulations is challenging due to finite-size effects. Computationally accessible simulations, which are nanoscale in size,  artificially limit the phonon spectrum. Recently, we have developed a method for representing the correlated effects of surface phonons implicitly using a generalized Langevin equation. This approach enables a macroscopic representation of the phonon spectrum in simulations of nanoscale system. In this presentation, I will present the methodology and demonstrate its application to a variety of adsorbate systems.