Advancing Ab Initio Molecular Dynamics for Electrified Interfaces

Explore advanced computational methods for simulating electrified interfaces at the nanoscale in this 54-minute conference talk by Clotilde Cucinotta from Imperial College London. Discover how voltage control implementation in ab initio molecular dynamics addresses key challenges in electrochemical interface simulation. Learn about groundbreaking atomic-scale observations of the Pt(111)–water interface under operating conditions, revealing how applied potential reorganizes interfacial nanostructure, modulates polarization mechanisms, and alters chemisorption energies. Examine methodological applications for predicting kinetic barriers in electrocatalysis, corrosion, sensing, and electromigration in electrochemical junctions. Gain insights into cutting-edge research that bridges quantum mechanical calculations with macroscopic electrochemical phenomena, presented at IPAM's Workshop on Boundary Conditions for Atomistic Simulations in Macroscopic Electrochemical Cells.