The pyrolysis of 4,4,8,10-tetramethyl decalin and the influence of molecular structures on oil thermal cracking: A ReaxFF molecular dynamics simulation and DFT study
Haochen Chen, Meijun Li, Xiaoqiang Liu, Qiuya Han, Wenke Li, Siyuan Zhang
Topics & Concepts
DecalinReaxFFChemistryPyrolysisMolecular dynamicsTetradecaneCrackingBond cleavageBicyclic moleculeComputational chemistryOrganic chemistryPhotochemistryCatalysisInteratomic potentialPetroleum Processing and AnalysisHydrocarbon exploration and reservoir analysisHeat transfer and supercritical fluids