Molecular dynamics simulations study on the heat conductivity of confined fluids

• Grant number: 24/08472-3
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: September 01, 2024
• Status: Discontinued
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Thomaz Rossetti Ghizoni
• Host Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 18/02713-8 - Molecular dynamics of confined fluids: equilibrium and transport properties, AP.JP
• Associated scholarship(s): 25/00529-9 - Thermal conducivity study on ionic liquic-graphene interface systems via molecular dynamics simulations, BE.EP.IC

Abstract

The growing use of advanced materials, particularly nanoporous materials, for different technological and environmental applications implies the necessity of understanding their thermodynamic properties at different scales. A significant challenge in the thermodynamic modeling of these materials entails the incorporation of phenomena described by effects at the molecular level, but with potential implications for industrial processes scale. The molecular dynamics simulation is a promising tool to study such effects, providing the description of atomic relations that occur in the adsorption on porous materials, and the evaluation of the influence of those interactions in the thermodynamic and transport properties. Nevertheless, the scarce availability of molecular simulation post-processing codes for nanoconfined fluids remains an obstacle. The aim of this study is to develop a C++ code that can be integrated to LAMMPS, to compute the thermal conductivity of systems with complex geometries, which exhibit confinement effects.