Thermal conducivity study on ionic liquic-graphene interface systems via molecular dynamics simulations

• Grant number: 25/00529-9
• Support Opportunities: Scholarships abroad - Research Internship - Scientific Initiation
• Start date: April 01, 2025
• End date: June 30, 2025
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Thomaz Rossetti Ghizoni
• Supervisor: Benoit Coasne
• Host Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Institution abroad: Université Grenoble Alpes (UGA), France
• Associated to the scholarship: 24/08472-3 - Molecular dynamics simulations study on the heat conductivity of confined fluids, BP.IC

Abstract

Graphene and ionic liquids are promising materials due to their unique properties which are driving advancements in diverse applications. This research proposal aims at exploring the combination of graphene and ionic liquids, a pairing that unlocks novel applications such as the adsorption of aromatic molecules and ions, critical for mitigating health and environmental risks posed by organic vapor emissions and wastewater contamination. Understanding the thermal properties of these systems is highly needed, particularly for application at high temperatures ($\approx$ 400 °C) or when heat exchange enhancement is required. The anisotropic nature and atomic-scale confinement of this complex layering often lead to unexpected effects. That can be addressed with Molecular Dynamics and Grand Canonical Monte Carlo simulations, by evaluating thermal conductivity across different directions as well as its contributions from different phase interactions, and the adsorption of organic molecules in this hybrid system. This joint study will also provide a suitable application for the current scholarship conducted in the country.