ReaxFF molecular dynamics investigation on the oxidation mechanism of Fe surface in supercritical CO2 mixed with O2
Junjie Zhou, Yang Yu, Yinsheng Yu
Topics & Concepts
Supercritical fluidReaxFFMolecular dynamicsMechanism (biology)Chemical physicsChemistryMaterials scienceChemical engineeringComputational chemistryOrganic chemistryEngineeringPhysicsQuantum mechanicsInteratomic potentialPhase Equilibria and ThermodynamicsSubcritical and Supercritical Water ProcessesCatalytic Processes in Materials Science