Atomistic Simulations for Insulating Nanoporous Electrodes

Abstract

This study aims to develop software for modelling electrodes covered in a porous insulating layer for applications to carbon dioxide reduction. The project focuses on modular design and efficiency in its construction of these modules. It successfully produces a library for cyclic voltammogram analysis including visualization and baseline correction. It also develops a data structure for partitioning 3D space, allowing efficient collision checking. Finally, it presents designs for electrode modules that allow clients to specify the geometry and conductivity of the electrode surface.