Ab initio molecular dynamics simulation of plastic crystal of protic ionic liquids

• Grant number: 23/04980-1
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: October 01, 2023
• End date: September 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Mauro Carlos Costa Ribeiro
• Grantee: Abner Massari Sampaio
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated research grant: 22/11983-4 - Spectroscopy signal enhancement: nanomaterials, theory, and computer simulation, AP.TEM
• Associated scholarship(s): 25/12011-4 - Polarizable Force Fields Development for Inorganic Ions Forming Protic Ionic Liquids, BE.EP.PD

Abstract

A number of ionic materials have been integrated for use in energy generation and storage systems. Ionic liquids and organic ionic plastic crystals stand out among these materials because they are made entirely of ions and have physical-chemical properties that make them suited for use as electrolytes in electrochemical systems. The Molecular Spectroscopy Laboratory of the Chemistry Institute, USP, has focused its research on the thermodynamic, structural, spectroscopic, and dynamic aspects of organic ionic plastic crystals as well as ionic liquids. In this project, we will expand the computational studies using ab initio molecular dynamics (AIMD) simulations. The primary systems under study in this project will be protic ionic liquids based on the dihydrogenphosphate anion, [H2PO4]-. The investigation of chemical and proton transfer processes, which are still not well understood in organic ionic plastic crystals, is made possible using AIMD simulations. The molecular level understanding of the variables influencing the proton conductivity of these materials will be possible thanks to the AIMD simulations of the relevant ionic systems. (AU)