0000000000359094
AUTHOR
Paul Clabaut
Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces
<div>Understanding the structure of the water/metal interfaces plays an important role in many are as ranging from surface chemistry to environmental processes. Due to their intrinsic complexity, the water/metal interfaces cannot yet be adequately described by quantum mechanical approaches and accurate force-fields are therefore needed. We develop and parametrize GAL19, a novel force-field to describe the interaction of water with two facets (111 and 100) of five metals (Pt, Pd, Au, Ag, Cu). To increase transferability compared to its predecessor GAL17, the water-metal interaction is described as a sum of pair-wise terms. The interaction energy has three contributions: (i) physisorption …
Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces
International audience; Understanding the structure of the water/metal interfaces plays an important role in many areas ranging from surface chemistry to environmental processes. The size, required phase-space sampling, and the slow diffusion of molecules at the water/metal interfaces motivate the development of accurate force fields. We develop and parametrize GAL19, a novel force field, to describe the interaction of water with two facets (111 and 100) of five metals (Pt, Pd, Au, Ag, Cu). To increase transferability compared to its predecessor GAL17, the water–metal interaction is described as a sum of pairwise terms. The interaction energy has three contributions: (i) physisorption is de…