The role of water in the proton transfer mechanism between the carboxylic and the amino group in tryptophan was studied through the direct, intramolecular reaction in presence of a continuum and the single water molecule mediated, intermolecular reaction in vacuum and in presence of a continuum. The introduction of the continuum reduced the activation barriers for the proton transfer from the n...

A hybrid kinetic mechanism reduction approach combining global reduction and dynamic reduction methods is proposed in the present work. The approach is based on the dynamic flux-based on-the-fly reduction and the globally applied quasi-steady-state approximation (QSSA). Globally identified quasisteady-state (QSS) species are separated from the kinetic ODEs and described by a set of nonlinear al...

Product contamination by particles nucleated within the processing environment often limits the deposition rate during chemical vapor deposition processes. A fundamental understanding of how these particles nucleate could allow higher growth rates while minimizing particle contamination. Here we present an extensive chemical kinetic mechanism for silicon hydride cluster formation during silane ...

A detailed mechanistic investigation of the early stages of the Paternò-Büchi reaction following 267 nm excitation of benzaldehyde in cyclohexene has been completed using ultrafast, broadband transient UV-visible and IR absorption spectroscopies. Absorption due to electronically excited triplet state benzaldehyde decays on a 80 ps time scale via reaction with cyclohexene. The growth and subsequ...

The reaction of 2-(trimethylsilyl)thiophen-3-yl triflate with CsF in the presence 2,3,4,5-tetraphenylcyclopentadienone affords 4,5,6,7-tetraphenylbenzo[b]thiophene, as it would be expected from hypothesized generation and trapping 2-thiophyne. However, a detailed experimental computational study discards intermediacy this elusive 5-membered hetaryne. Instead, complex mechanism involving an inte...

A detailed reaction mechanism for the oxidation of aluminum with CO2 in gas phase has been investigated. Quantum chemical calculations were performed to obtain molecular structures intermediates and transition states on pathways. highly accurate method was applied calculate potential energies thermodynamic properties structures. The rate coefficients each path also obtained from theory. kinetic...

In this study, the effect of mixing a small amount ammonia on ignition delay time methyl decanoate under different conditions was studied from perspective combustion mechanism. The adding at pressures and temperatures by means simulation calculations numerical comparison. Integrating detailed mechanism reaction path decanoate, sensitivity investigated. Analyses rate production were conducted to...

Our research program focuses on identifying reaction processes important for plasma enhancement of combustion systems. Recommendations for temperature and energy dependencies of key ion-molecule reactions are made based on the laboratory measurements described above. Thermodynamic data such as heat capacity, entropy, and enthalpy are not available as a function of temperature for many of the io...

The gas-phase reactions of ozone with alkenes can be significant sources of free radicals (OH, HO2 and RO2) in the Earth’s atmosphere. In this study the total radical production and degradation products from ethene ozonolysis have been measured, under conditions relevant to the troposphere, during a series of detailed simulation chamber experiments. Experiments were carried out in the European ...