Supercritical water gasification of waste R410A refrigerant mixture for the resource utilization: ReaxFF reactive molecular dynamic simulation and density functional theory calculation study
Mengna Bai, Erguang Huo, Wenjing Zhang, Leitong Kou, Shukun Wang, Shouyin Cai, Shijie Zhang
Topics & Concepts
ReaxFFSupercritical fluidRefrigerantMoleculeMolecular dynamicsDensity functional theoryMaterials scienceSyngasChemistrySupercritical water oxidationChemical engineeringHydrogenHydrogen bondOrganic chemistryThermodynamicsComputational chemistryEngineeringPhysicsGas compressorSubcritical and Supercritical Water ProcessesThermochemical Biomass Conversion ProcessesHeat transfer and supercritical fluids