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

Grant number: 21/11105-4
Support type:Scholarships abroad - Research Internship - Doctorate (Direct)
Effective date (Start): February 01, 2022
Effective date (End): September 30, 2022
Field of knowledge:Engineering - Chemical Engineering
Principal researcher:Luís Fernando Mercier Franco
Grantee:Nikolas Ferreira de Souza
Supervisor abroad: Benoit Coasne
Home Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Research place: 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 The obtained results will deepen our understanding of heat exchange at a level where conventional methods are no longer applicable, providing a theoretical cornerstone for the following studies.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)

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