Molecular dynamics simulations for studying equilibrium properties of confined mixtures

• Grant number: 20/13300-6
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: March 01, 2021
• End date: May 31, 2025
• 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)

Scientific publications

(6)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

COELHO, FELIPE MOURAO; FRANCO, LUIS FERNANDO MERCIER. The Interplay between Dynamics and Structure on the Dielectric Tensor of Nanoconfined Water: Surface Charge and Salinity Effect. Journal of Physical Chemistry B, v. 128, n. 47, p. 9-pg., 2024-11-16. (20/13300-6, 21/13068-9, 18/02713-8)

POLAT, H. MERT; COELHO, FELIPE M.; VLUGT, THIJS J. H.; FRANCO, LUIS FERNANDO MERCIER; TSIMPANOGIANNIS, IOANNIS N.; MOULTOS, OTHONAS A.. Diffusivity of CO₂ in H₂O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement. JOURNAL OF CHEMICAL AND ENGINEERING DATA, v. 69, n. 10, p. 34-pg., 2024-03-20. (20/13300-6, 18/02713-8)

COELHO, FELIPE MOURAO; FRANCO, LUIS FERNANDO MERCIER; FIROOZABADI, ABBAS. Phase Equilibria of CO₂-Water and CO₂-Brine at High Temperatures: From Monte Carlo Simulations to the Equation of State. Industrial & Engineering Chemistry Research, v. 64, n. 16, p. 14-pg., 2025-04-11. (20/13300-6, 18/02713-8, 21/13068-9)

COELHO, FELIPE M.; FRANCO, LUIS F. M.; FIROOZABADI, ABBAS. Thermodiffusion of CO2 in Water by Nonequilibrium Molecular Dynamics Simulations. Journal of Physical Chemistry B, v. 127, n. 12, p. 12-pg., 2023-03-17. (18/02713-8, 20/13300-6, 21/13068-9)

COELHO, FELIPE MOURAO; FRANCO, LUIS FERNANDO MERCIER; FIROOZABADI, ABBAS. Effect of Salinity on CO₂ Thermodiffusion in Aqueous Mixtures by Molecular Dynamics Simulations. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 11, n. 48, p. 12-pg., 2023-11-15. (20/13300-6, 21/13068-9, 18/02713-8)

COELHO, FELIPE M.; VINOGRADOV, JAN; DERKSEN, JOS J.; FRANCO, LUIS F. M.. Electrokinetic properties of NaCl solution via molecular dynamics simulations with scaled-charge electrolytes. Journal of Chemical Physics, v. 161, n. 4, p. 16-pg., 2024-07-28. (20/13300-6, 21/13068-9, 18/02713-8)