Explainable molecular simulation and machine learning for carbon dioxide adsorption on magnesium oxide
Honglei Yu, Dexi Wang, Yunlong Li, Gong Chen, Xueyi Ma
Topics & Concepts
AdsorptionMagnesiumMolecular dynamicsMaterials scienceOxideMean squared errorCarbon dioxideMolecular descriptorComputer scienceThermodynamicsChemistryPhysical chemistryMachine learningComputational chemistryQuantitative structure–activity relationshipMathematicsOrganic chemistryPhysicsStatisticsMetallurgyCarbon Dioxide Capture TechnologiesPhase Equilibria and ThermodynamicsCO2 Sequestration and Geologic Interactions