AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-19
From Surface Reactions to Inhibitor Coverage: A Machine-Learning-Assisted Computational Study of Area-Selective Atomic Layer Deposition
Predicting inhibitor coverage is essential for optimizing surface blocking in area-selective atomic layer deposition (AS-ALD). The authors combined a pretrained universal machine-learning interatomic potential with off-lattice grand canonical Monte Carlo simulations to study inhibitor adsorption and precursor blocking on amorphous SiO2. Silanol groups were the primary adsorption sites, and inhibitors that form identical fragments could still differ in coverage because of steric constraints from the intact molecules.