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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): January 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


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)

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Scientific publications
(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 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., . (18/02713-8, 20/13300-6, 21/13068-9)

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