Evaluating a Novel Theoretical Strategy for the Screening DES(s) for Potential Application in EOR Processes Using Quantum Mechanics Calculations

Abstract

Green solvents like DES have gained tremendous attention and have been employed for many applications, as industries are now geared toward adopting green materials technologies to contain the effects of climate change, environmental pollution, and global warming. They have found application and use in enhanced oil recovery in the petroleum industry as surface active materials, among others. However, there is a need to be able to select, screen, and rank the best performance DESs among a large combination of HBA and HBD capable of forming DESs that can perform for enhanced oil recovery (EOR), viz–viz, additional oil recovery. In this study, choline chloride (CHCL)-based DESs, the most employed DES in EOR, are screened for their ability to reduce interfacial tension, adsorption capacities, and oil enhancement. We innovate a screening criterion using molecular descriptors obtained from the interaction of the DES with species (rock, water, oil, and brine) used in the reservoir. Our findings indicate that the correlation of experimental properties with calculated descriptors can be used to predict the overall EOR performance. Our study contributes to valuable insights into the screening of DESs theoretically to be used for EOR. It also can be employed as a quick check to reduce trial and error during the experimental selection of energetically stable DESs in the laboratory for their potential application for EOR performance in a cost-effective manner.

Keywords

• enhanced oil recovery
• deep eutectic solvent
• quantum chemical
• screening