Multi-Scale simulation framework for solid-liquid interface

Abstract

The solid-liquid interface is a core physico-chemical component existed in any heterogeneous reaction systems related with energy and environmental applications. Although it is widely used in various applications, the elucidation of physico-chemical properties in interface region is practically difficult. From the recent rapid advances in computational hardware and software, the first-principle quantum mechanics method which handles precise electronic structures and the molecular mechanics method which handles realistic dynamic behaviors of molecular system, are actively used in various research fields. Especially, the multi-scale simulation framework which utilizes both quantum and molecular mechanics methods is a useful tool to analyze the complex solid-liquid interface system. In this thesis, we study various solid-liquid interface systems such as $CO_2$ capture/conversion and electrical double layer capacitor by using general and own-developed multi-scale simulation frameworks.