The molecular dynamics simulation of lignite combustion process in O2/CO2 atmosphere with ReaxFF force field
Yu Qiu, Wenqi Zhong, Aibing Yu
Topics & Concepts
ReaxFFChemistryMolecular dynamicsDehydrogenationCoalCombustionBenzeneForce field (fiction)DecompositionChemical process of decompositionMoleculeChemical engineeringComputational chemistryOrganic chemistryCatalysisComputer scienceArtificial intelligenceInteratomic potentialEngineeringThermochemical Biomass Conversion ProcessesCoal Properties and UtilizationCombustion and flame dynamics