ReaxFF molecular dynamics study of N-containing PAHs formation in the pyrolysis of C2H4/NH3 mixtures
Kai Zhang, Yishu Xu, Ronghao Yu, Hui Wu, Xiaowei Liu, Xiaobei Cheng
Topics & Concepts
ReaxFFMolecular dynamicsPyrolysisChemistryDynamics (music)Computational chemistryChemical physicsOrganic chemistryPhysicsAcousticsInteratomic potentialAdvanced Combustion Engine TechnologiesHeat transfer and supercritical fluidsAdvanced Chemical Physics Studies