Molecular dynamics simulations for initial formation process of polycyclic aromatic hydrocarbons in n-hexane and cyclohexane combustion
Hirotoshi Hirai
Topics & Concepts
ChemistryReaxFFMolecular dynamicsCyclohexaneHexanePolycyclic aromatic hydrocarbonHydrocarbonMoleculeCombustionComputational chemistryPyrolysisForce field (fiction)PhotochemistryOrganic chemistryInteratomic potentialComputer scienceArtificial intelligenceAdvanced Combustion Engine TechnologiesCombustion and flame dynamicsHeat transfer and supercritical fluids