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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)
Effective date (Start): March 01, 2022
Effective date (End): 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
Research place: 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


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)

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