Meng, Qinghui published the artcileA theoretical investigation on Bell-Evans-Polanyi correlations for hydrogen abstraction reactions of large biodiesel molecules by H and OH radicals, Application of Methyl decanoate, the main research area is hydrogen hydroxide biodiesel combustion activation energy enthalpy rate constant.
High-accuracy prediction of activation energies and enthalpies of reaction is theor. important while computationally challenging for accurately determining the kinetic para. of chem. reactions in biodiesel combustion. In practice, the Bell-Evans-Polanyi (BEP) correlations between the activation energy and the enthalpy of reaction play an important role in fast estimation with acceptable accuracy. In the present study, the BEP correlations for hydrogen abstraction reactions of biodiesel surrogates by H and OH radicals were theor. investigated by using high-level orbital-based and ONIOM-based methods. Reaction classes for these reactions were defined based on distinctive ele. inter. due to the complex characteristics of esters. Linear BEP correlations were established for each reaction class and validated by the high-level calculations, with deviations being less than 0.90 kcal/mol. The rate constants of some representative hydrogen abstraction reactions were calculated by using the BEP correlations and other approx. theories. These rate constants validate the BEP assumpn. of similar pre-exptl. factors for the reactions in the same group, and they are found to agree reasonably well with the available data in literature. Furthermore, improved predictn. to exptl. data were obtained by using an existing kinetic model of Me decanoate oxidation updated with the calculated rate constants The present BEP correlations are believed to provide effective solutions to some kinetic issues of real biodiesel combustion.
Combustion and Flame published new progress about Activation energy. 110-42-9 belongs to class esters-buliding-blocks, name is Methyl decanoate, and the molecular formula is C11H22O2, Application of Methyl decanoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics