Kinetic Parameters at High-Pressure-Limit for Unimolecular Alkene Elimination Reaction Class of Fatty Acid Alkyl Esters (FAAEs).

ABSTRACT: The unimolecular alkene elimination reaction class of fatty acid alkyl esters (FAAEs) is a crucial component in the low-temperature combustion mechanism for biodiesel fuels. However, thermo-kinetic parameters for this reaction class are scarce, particularly for the large-size molecules over four carbon atoms and intricate branched-chain configurations. Thermo-kinetic parameters are essential for constructing a reaction mechanism, which can be used to clarify the chemical nature of combustion for biodiesel fuels. In this paper, the B3LYP method, in conjunction with the 6-311G(d,p) basis set, is used to carry out geometry optimization of the species participating in the reactions. Frequency calculations are further executed at the same level of theory. Additionally, coupled with the 6-311G(d

SUBMITTER: Sun X 

PROVIDER: S-EPMC12565754 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature