Thermodiffusion of CO2 in water: the Impact of the geothermal gradient in the carbon sequestration within deep saline aquifers via molecular simulation

• Grant number: 21/13068-9
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate (Direct)
• Start date: March 01, 2022
• End date: November 30, 2022
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Felipe Mourão Coelho
• Supervisor: Abbas Dehghani Firoozabadi
• Host Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Institution abroad: Reservoir Engineering Research Institute (RERI), United States
• Associated to the scholarship: 20/13300-6 - Molecular dynamics simulations for studying equilibrium properties of confined mixtures, BP.DD

Abstract

Carbon dioxide capture and storage entail one of the most prominent alternatives to mitigate the CO2 concentration in the atmosphere, to reduce the impact of global warming. Among the places where CO2 could be stored, deep saline aquifers stand out due to their great storage capacity. Nevertheless, the mechanisms involved in CO2 storage remain to be fully understood. Moreover, the geothermal gradient could be a key factor to determine the CO2 distribution and the reservoir capacity. Thermodiffusion is a coupled phenomenon, in which a concentration gradient is generated due to a temperature gradient. Therefore, this project aims at applying molecular simulations to investigate the Soret effect of CO2 in brine mixtures. Temperature, pressure, and mixture composition will be chosen to simulate the local environment; their influence on the thermodiffusion is also to be investigated. The CO2 phase behavior in the system will be analyzed by determining equilibrium properties, such as solubility and density. Non-equilibrium molecular dynamics simulations will be performed, and, then, the Soret coefficient will be computed for each set of systems. At the end of this project, we expect that the obtained results will help to improve the knowledge in the area to make CO2 storage in deep saline aquifers a completely feasible technology soon. (AU)

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., 2023-03-17. (18/02713-8, 20/13300-6, 21/13068-9)