Polarizable Force Fields Development for Inorganic Ions Forming Protic Ionic Liquids

• Grant number: 25/12011-4
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Start date: October 01, 2025
• End date: March 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Mauro Carlos Costa Ribeiro
• Grantee: Abner Massari Sampaio
• Supervisor: Agilio Alexandre Henriques Padua
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: École Normale Supérieure, Lyon (ENS), France
• Associated to the scholarship: 23/04980-1 - Ab initio molecular dynamics simulation of plastic crystal of protic ionic liquids, BP.PD

Abstract

Several ionic materials have been developed for applications in energy generation and storage devices. Among these, proton exchange membranes that use ionic liquids as electrolytes stand out. Thermodynamic, structural, spectroscopic, and dynamic properties of ionic liquids and organic ionic plastic crystals have been a major focus of research at the Molecular Spectroscopy Laboratory of the Institute of Chemistry at the University of São Paulo (LEM/IQ-USP), using both experimental and theoretical approaches. In the current postdoctoral project, we are investigating ionic liquids and plastic crystalline systems with strong hydrogen-bonding interactions through ab initio molecular dynamics (AIMD) simulations. Although this technique allows the observation of hydrogen transfer dynamics between donor and acceptor sites, certain dynamic aspects remain limited due to the high computational cost of these simulations. Therefore, in this BEPE project, we aim to reparameterize the force field parameters for ions such as [H¿PO¿]¿, present in protic ionic liquids, in order to carry out classical molecular dynamics simulations that allow us to explore the dynamic behavior of these systems more broadly. Furthermore, this project represents an excellent opportunity to learn from Professor Agílio Pádua's group their tools and methodologies for force field parameterization in ionic systems, which will be of great benefit to our research group in Brazil.