An Introduction to the Classical Reaction Force Field ReaxFF

Palestrante: 
Emanuel Fernandes Dias Mancio
Instituição: 
Universidade de São Paulo - IFUSP/DFGE
Data: 
sexta-feira, 18 Agosto, 2023 - 14:00
Local: 
Sala 2061 - DFGE
Resumo: 
Chemical reactions play a pivotal role in numerous applications, ranging from catalysis to material design, necessitating an in-depth understanding of reaction mechanisms. The Reactive Force Field (ReaxFF) is a powerful computational tool that bridges the gap between quantum mechanics and classical molecular dynamics. This presentation introduces ReaxFF, a force field capable of simulating complex reaction pathways and providing valuable insights into reaction kinetics and thermodynamics, delving into the fundamental principles and potential applications.