Computational simulation of nanoparticles in ionic liquids and deep eutectic solvents

• Grant number: 25/00771-4
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: June 01, 2025
• End date: May 31, 2027
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Mauro Carlos Costa Ribeiro
• Grantee: Guilherme Ferreira Lemos Pereira
• 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

Abstract

Metallic nanoparticles have properties directly related to their nanoscale size, with applications in several areas. However, these particles tend to aggregate into larger particles, losing their intrinsic characteristics. Ionic liquids (ILs) and deep eutectic solvents (DESs) have emerged as excellent options for NP preparation, enabling stabilization against aggregation, the formation of smaller particles, and control over the morphology of the synthesized NPs. Thermodynamic, structural, spectroscopic, and dynamic properties of ILs and DESs are among the research lines of the Laboratório de Espectroscopia Molecular at the Institute of Chemistry, University of São Paulo (LEM/IQ-USP), employing both experimental and theoretical approaches. In this project, we will utilize computational simulations, such as classical molecular dynamics (MD) and ab initio molecular dynamics (AIMD), to study ILs and DESs with polarizable models at the picosecond timescale, comparing the results with experimental data. We will also investigate the interactions of different constituents of ILs and DESs with metallic nanoparticles using classical MD in long-term regimes. The computational simulations will provide a means to investigate the structure and behavior of cations and anions around the nanoparticles, serving as a valuable tool for molecular-level studies.