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Theoretical modeling of electrochemical interface

Grant number: 20/09011-9
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): September 01, 2020
Effective date (End): July 31, 2023
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Acordo de Cooperação: Max Planck Society for the Advancement of Science
Principal Investigator:Luana Sucupira Pedroza
Grantee:Márcio Sampaio Gomes Filho
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

Understanding the water-solid interface system at an atomic level is important in many systems, including the photocatalysis problem, electrocatalysts for fuel cells, corrosion-resistant surfaces, among others. The water/metal interface is the electrochemical central point and the water molecules chemisorbed at the metal surface affect the electronic structure of the metal slab. Therefore, a first principles description of the interfacial water and metal slab is necessary to advance in this area. However, this simulations are very computationally demanding and are limited to small system size and for short simulation time. An alternative to overcome this problem is to use multiscale simulation combining Quantum Mechanics (QM) methods to Molecular Mechanics one (MM). In this work, we will use hybrid QM/MM methods to study electrochemical systems. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
GOMES-FILHO, MARCIO S.; PEREIRA, ALINE O.; FELICIANO, GUSTAVO T.; PEDROZA, LUANA S.; COUTINHO-NETO, MAURICIO D.. Extending the applicability of popular force fields for describing water/metal interfaces: application to water/Pd(111). PHYSICA SCRIPTA, v. 98, n. 1, p. 14-pg., . (20/09011-9, 17/10292-0, 17/02317-2)
GOMES-FILHO, MARCIO SAMPAIO; OLIVEIRA, FERNANDO ALBUQUERQUE; ALVES BARBOSA, MARCO AURELIO. Modeling the diffusion-erosion crossover dynamics in drug release. PHYSICAL REVIEW E, v. 105, n. 4, p. 12-pg., . (20/09011-9)
GOMES-FILHO, MARCIO S.; TORRES, ALBERTO; ROCHA, ALEXANDRE REILY; PEDROZA, LUANA S.. Size and Quality of Quantum Mechanical Data Set for Training Neural Network Force Fields for Liquid Water. Journal of Physical Chemistry B, v. 127, n. 6, p. 7-pg., . (17/10292-0, 20/09011-9, 16/01343-7, 17/02317-2)

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