PiNNwall: Heterogeneous Electrode Models from Integrating Machine Learning and Atomistic Simulation.

ABSTRACT: Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems is the Siepmann-Sprik model developed for perfect metal electrodes. This model has been recently extended to study the metallicity in the electrode by including the Thomas-Fermi screening length. Nevertheless, a further extension to heterogeneous electrode models requires introducing chemical specificity, which does not have any analytical recipes. Here, we address this challenge by integrating the atomistic machine learning code (PiNN) for generating the base charge and response kernel and the classical molecular dynamics code (MetalWalls) dedicated to the modeling of electrochemical systems, and this leads to t

SUBMITTER: Dufils T 

PROVIDER: S-EPMC10413855 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature