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Decoupling effects of C3H3/C4H5/i-C4H5/CN radicals on the formation and growth of aromatics: A ReaxFF molecular dynamics study

Pu Zhang, Hui Wu, Kai Zhang, Xiaolong Lv, Xiaobei Cheng

2023Journal of Aerosol Science16 citationsDOI

Topics & Concepts

RadicalChemistryReaxFFAcetylenePhotochemistryAromatizationStandard enthalpy of formationComputational chemistryMolecular dynamicsOrganic chemistryInteratomic potentialCatalysisAdvanced Combustion Engine TechnologiesHeat transfer and supercritical fluidsThermochemical Biomass Conversion Processes
Decoupling effects of C3H3/C4H5/i-C4H5/CN radicals on the formation and growth of aromatics: A ReaxFF molecular dynamics study | Litcius