Quantum mechanics/molecular mechanics simulation of water/metal interfaces

• Grant number: 22/08883-8
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: August 01, 2022
• End date: July 31, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: Max Planck Society for the Advancement of Science
• Principal Investigator: Luana Sucupira Pedroza
• Grantee: Thiago Hideki Tsutiya Guenka
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated research grant: 17/10292-0 - Atomistic simulations of electrochemistry, AP.JP

Abstract

Heterogeneous interfaces, such as metal/water, are a fundamental part of electrochemical devices. The processes that occur in these materials are determined by the composition and structure of the interface. Thus, an atomistic understanding of the water/metal interface is fundamental to advance in electrochemistry. However, it is also important to access larger systems and simulate them for longer time. One possibility to perform it is to use a multi scale Quantum Mechanics/Molecular Mechanics (QM/MM) simulation method. In this work, we will useQM/MM to study water/metal interfaces. (AU)