Regulation mechanism of coal gasification in supercritical water for hydrogen production: A ReaxFF-MD simulation
Huifang Feng, Yifei Ren, Chao Fan, Libo Lu, Wenwen Wei, Hui Jin, Liejin Guo
Topics & Concepts
ReaxFFSupercritical fluidHydrogen productionCoalChemistryPhenolChemical engineeringMolecular dynamicsIntermolecular forceHydrogenMoleculeOrganic chemistryHydrogen bondComputational chemistryEngineeringSubcritical and Supercritical Water ProcessesThermochemical Biomass Conversion ProcessesThermal and Kinetic Analysis