Microscopic origin of the effect of substrate metallicity on interfacial free energies.

ABSTRACT: We investigate the effect of the metallic character of solid substrates on solid-liquid interfacial thermodynamics using molecular simulations. Building on the recent development of a semiclassical Thomas-Fermi model to tune the metallicity in classical molecular dynamics simulations, we introduce a thermodynamic integration framework to compute the evolution of the interfacial free energy as a function of the Thomas-Fermi screening length. We validate this approach against analytical results for empty capacitors and by comparing the predictions in the presence of an electrolyte with values determined from the contact angle of droplets on the surface. The general expression derived in this work highlights the role of the charge distribution within the metal. We further propose a simple mod

SUBMITTER: Scalfi L 

PROVIDER: S-EPMC8685687 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature