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Understanding the oxidation mechanism of Fe (1 0 0) in supercritical CO2: A ReaxFF molecular dynamics simulation

Yang Yu, Junjie Zhou, Yinsheng Yu

2022Journal of CO2 Utilization20 citationsDOI

Topics & Concepts

ReaxFFSupercritical fluidMolecular dynamicsChemical physicsMaterials scienceChemistryChemical engineeringPhysical chemistryComputational chemistryOrganic chemistryInteratomic potentialEngineeringPhase Equilibria and ThermodynamicsSubcritical and Supercritical Water ProcessesCarbon Nanotubes in Composites
Understanding the oxidation mechanism of Fe (1 0 0) in supercritical CO2: A ReaxFF molecular dynamics simulation | Litcius