Smart surfactant discovery for enhanced oil recovery

• Grant number: 21/13554-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2022
• End date: March 31, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Physics of Fluids, Plasma Physics and Electrical Discharge
• Principal Investigator: James Moraes de Almeida
• Grantee: Eduardo Teixeira de Aguiar Veiga
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil

Abstract

In this project, the previously acquired knowledge of the student will be applied to the development of a pre-salt crude oil digital model. With the model, classical molecular dynamics (MD) will be performed, to obtain the interfacial tensions (IFT) between water/surfactant/oil interfaces. With the data, a database will be built, to feed supervised machine learning (ML) models for IFT prediction. From the models the most important features will be identified, for then new surfactant molecules with those properties to be included in the database. New MD simulations will be performed for these molecules, the IFTs stored in the database and the ML models updated. The process will be repeated iteratively, to obtain the lowest possible IFT, providing data for experimentalists to test the findings.(AU)