A theoretical study of the kinetic and mechanism of intramoleccha cychcation of (1)-undeca-7,8-dien-2-yne was performed using MT methods at B3LYP and B3PW91 levels of theory using 6-311g, 6-311C.6-31 IGs*, 6-31I+G, 6-31 I4-SG and 6-3114H-Gs* basis seo. Equilibrium molecular geometries andharmonic vibrational frequencies of the reaccint, transition state and product wens calculated. Theconsidere...

High resolution numerical simulations used to study the mechanism of deflagration-to-detonation transition (DDT). The computations solved two-dimensional, time-dependent, reactive Navier-Stokes equations including the effects of compressibility, molecular diffusion, thermal conduction, viscosity and detailed chemical kinetics for the reactive species with subsequent chain branching, production ...

ACKNOWLEDGMENTS I would like to acknowledge to all the people who helped me directly or indirectly to accomplish this dissertation: First and foremost, I would like to express all my gratitude towards Prof. Dr. Dr. h. c. Jürgen Warnatz for giving the opportunity to share an unforgettable time in his group in Heidelberg. To Prof. Dr. Olaf Deutschmann and his family, for his support during my tim...

A modeling and simulation study on Pt-catalyzed conversion of automotive exhaust gases is presented. The model is based on a newly developed surface reaction mechanism consisting of 73 elementary-step like reactions among 22 surface and 11 gas-phase species. Reactions for the conversion of the major pollutants CO, CH4, C3H6, and NOx are included. The mechanism is implemented in a two-dimensiona...

The chlorite-tetrathionate reaction has been studied spectrophotometrically in the pH range of 4.65-5.35 at T = 25.0 +/- 0.2 degrees C with an ionic strength of 0.5 M, adjusted with sodium acetate as a buffer component. The reaction is unique in that it demonstrates autocatalysis with respect to the hydrogen and chloride ion products and the key intermediate, HOCl. The thermodynamically most-fa...

Abstract Detailed balance of a chemical reaction network can be defined in several different ways. Here we investigate the relationship among four types detailed conditions: deterministic, stochastic, local, and zero-order local balance. We show that are equivalent when reactions lead to species changes not some same change. Under condition balance, further system has global potential over whol...

A detailed understanding of the methanol electrooxidation reaction mechanism is important for further development fuel cells. By modeling on Au(111) using density funct...