Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network
Mood Mohan, Omar Demerdash, Blake A. Simmons, Jeremy C. Smith, Michelle K. Kidder, Seema Singh
Abstract
We report the development of machine learning model for the calculation of carbon dioxide solubilities in deep solvent solvents. This model helps to predict and accelerate the development of carbon capture solvents with ideal experimental conditions.
Topics & Concepts
Eutectic systemCarbon dioxideChemistrySolventDeep eutectic solventCOSMO-RSArtificial neural networkOrganic chemistryArtificial intelligenceComputer scienceAlloyCatalysisIonic liquidIonic liquids properties and applicationsPhase Equilibria and ThermodynamicsCarbon Dioxide Capture Technologies