Heat conductivity of confined fluids in nanoporous materials via molecular dynamics simulations

• Grant number: 21/11105-4
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate (Direct)
• Start date: February 01, 2022
• End date: September 30, 2022
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Nikolas Ferreira de Souza
• 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: 20/07236-3 - Study of the methodologies to calculate transport properties in confined media using molecular dynamics, BP.DD

Abstract

Present in a widespread range of industrial and geological applications, phenomena in systems involving fluid confinement in porous solid cannot be represented by conventional models and require adequate methodologies for calculating thermodynamic and transport properties, essentials for the design of processes and solutions. This research proposal aim sat developing methodologies for calculating thermal conductivity in nanoconfined systems and at performing atomistic simulations to evaluate them. As an innovative work, we propose to evaluate the mechanisms of energy transfer, following both equilibrium and non-equilibrium molecular dynamics simulation approaches. The obtained results will deepen our understanding of heat exchange at a level where conventional methods are no longer applicable, providing a theoretical cornerstone for the following studies. (AU)