The mechanism of the low temperature oxidation of gaseous acetaldehyde was investigated in the temperature range of 1 50-400?°C. The minor, intermediate and major products were identified and measured quantitatively by sampling directly into the ionization chamber of an MS10-C2 mass spectrometer from the reactor. The formation of H2O, CO, CO2, HCOOH, H2, HCHO, CH3COOH and CH3OH as the major pro...

The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...

In a recent article, Colquhoun et al. (Colquhoun, D., K. A. Dowsland, M. Beato, and A. J. Plested. 2004. Biophys. J. 86:3510–3518) present a method to impose detailed balance on a complex reaction mechanism, which relies on identifying reaction cycles. We propose a method to impose detailed balance without explicitly considering reaction cycles. In our method, the detailed balance constraint is...

Pollutant emissions from combustion systems are a major area of concern with today’s energy needs. Numerical simulations have helped with the design of clean and efficient combustion strategies over the years. However, with the emergence of new fuels and combustion modes, it is necessary to improve the computational models. In this research, improved NOx and soot models are developed which uses...

The characteristics of partially-premixed flames is investigated by simulating a series triple with different variations chemical equivalent ratio. A 2-D reaction-diffusion manifold chemistry tabulation method employed in the simulation and results are compared CH4-air 19-step reaction mechanism. performance these two mechanisms then assessed using direct numerical simulations coupled GRI3.0 de...

ion The linear alkanes, as most simple components, provide the fundamentals of fuel modeling in the case of more complicated components (alkenes, aromatics, polycyclic aromatic hydrocarbons, etc.). Meanwhile n-alkanes or blending of n-alkanes are by far the best studied class of compounds for which reliable, detailed chemical kinetic models for combustion exist and supposed to be the suitable s...

The potential energy surfaces (PES) for the reaction of the C(2)H radical with 1-butyne (C(4)H(6)) have been studied using the CBS-QB3 method. Density functional B3LYP/cc-pVTZ and M06-2X/6-311++G(d,p) calculations have also been performed to analyze the reaction energetics. For detailed theoretical calculation on the total reaction mechanism, the initial association reactions on more and less s...