ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels
Hyunguk Kwon, Aditya Lele, Junqing Zhu, Charles S. McEnally, Lisa D. Pfefferle, Yuan Xuan, Adri C. T. van Duin
Topics & Concepts
ReaxFFChemistryMolecular dynamicsPyrolysisThermodynamicsArrhenius equationEnthalpyJet fuelDecompositionWork (physics)Activation energyComputational chemistryPhysical chemistryOrganic chemistryInteratomic potentialPhysicsThermochemical Biomass Conversion ProcessesAdvanced Combustion Engine TechnologiesHeat transfer and supercritical fluids