Temperature -and pressure-dependent branching ratios for 2,6-dimethylheptyl radicals (C9H19) + O2 reaction: An ab initio and RRKM/ME approach on a key component of bisabolane biofuel

Fuel（2023）

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摘要

•Bisabolane is suggested as a novel biofuel molecule.•Low temperature oxidation on component of biofuel molecules are performed.•Rate constants and branching ratios are computed.•Five-membered cyclic ether is dominated product under low temp and pressure.

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关键词

Biofuel,Bisabolane,Branched-chain alkanes CBS-QB3 method,RRKM,Microcanonical VTST,CVT/SCT,Bimolecular reaction,Unimolecular reaction,Rate constants,Branching ratios

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