Anharmonic effect in combustion of high-carbon alcohol fuel 2-hexanol dissociation reaction

Abstract Quantum chemical calculations were applied to study the anharmonic effect and reaction mechanism of the 2-hexanol dissociation reaction. The thermodynamic quantity ( C o p , S o , Δ f H o ) for the title reaction were studied of 15 species in the temperature scope of 298 K − 4000 K. The kinetic quantity ( k ( T )) was studied for 8 reaction pathways within a temperature region of 1000 K − 4000 K. The results show that the H 2 O elimination pathway dominates at low temperatures, whereas the simple bond dissociation pathway plays a more important role at higher temperatures. The anharmonic and harmonic rate constants increase with rising temperature, the anharmonic effect of the 2-hexanol dissociation reaction system cannot be neglected. Finally, the principle of least squares was employed to present the thermodynamic coefficients a 1 - a 7 and the kinetic coefficients A , n , E of the 2-Hexanol dissociation reaction mechanism.