Molecular dynamics simulations for studying equilibrium properties of confined mixtures

• Grant number: 20/13300-6
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Effective date (Start): March 01, 2021
• Effective date (End): October 31, 2023
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Felipe Mourão Coelho
• 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): 21/13068-9 - Thermodiffusion of CO2 in water: the Impact of the geothermal gradient in the carbon sequestration within deep saline aquifers via molecular simulation, BE.EP.DD

Abstract

In this PhD project, the following equilibrium properties of confined mixtures will be studied: density profiles, pressure tensor components, surface tension, and contact angle. As confining media, crystalline materials, such as calcite, dolomite, kaolinite, and quartz, commonly found in oil reservoirs were selected. The fluid mixtures that will be investigated involve water, electrolytes, carbon dioxide, and hydrocarbons. A careful analysis of how fluid molecules approach the solid interface will be carried out. (AU)