Study of the methodologies to calculate transport properties in confined media using molecular dynamics

• Grant number: 20/07236-3
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: October 01, 2020
• End date: May 31, 2025
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Nikolas Ferreira de Souza
• 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): 21/11105-4 - Heat conductivity of confined fluids in nanoporous materials via molecular dynamics simulations, BE.EP.DD

Abstract

This project aims at developing methods to calculate transport properties of confined fluids via molecular dynamics simulations. The techniques already present in the literature will be explored for the calculation of the parallel and the perpendicular self-diffusion coefficients. Selecting a confining model system, the diffusion coefficients will be calculated for simple fluids, as well as for mixtures, verifying the size effect on the accuracy of the calculation. Hoang and Galliero method for calculating viscosities will be implemented for realistic models of fluids of interest for chemical engineering. We also intend to develop methods (and to verify the applicability of strategies such as Green-Kubo) to the calculation of ionic and thermal conductivities. (AU)