Molecular reaction dynamics simulation of pyrolysis mechanism of typical bituminous coal via ReaxFF
Xiuxia Zhang, Xiaoxue Lu, Meihua Xiao, Riyi Lin, Zhijun Zhou
Topics & Concepts
ReaxFFChemistryPyrolysisCharCoaltar (computing)Bituminous coalYield (engineering)Chemical engineeringCoal tarAtmospheric temperature rangeOrganic chemistryThermodynamicsMoleculeHydrogen bondProgramming languageComputer sciencePhysicsEngineeringThermochemical Biomass Conversion ProcessesPetroleum Processing and AnalysisCoal Properties and Utilization