| 초록 |
The solid-liquid interface system is a core physicochemical component existed in many types of electrochemical heterogeneous reaction systems related to various energy and environmental applications. Despite its widespread use in a variety of commercial applications, the detailed physicochemical understanding is still at an early stage due to the difficulty of analysis. From the recent advances in computer technology, the first-principle quantum mechanics method and the molecular mechanics method are actively used in various chemical research fields. Notably, the multi-scale simulation framework which utilizes both methods is a promising tool to analyze the complex electrified solid-liquid interface system in atomic-scales. In this presentation, I would present a new advanced multi-scale simulation framework, so-called DFT-CES, and its future development roadmap to unveil the detailed property of electrified solid-liquid interface systems. |
