Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 68 for “"rate coefficients"”.
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Fourier-transformed infrared absorption spectroscopy and kinetics studies of Gas phase small molecules
… of CSe2, SCSe and OCSe with O(3P) atom. The rate coefficients have been determined and reaction mechanism have been discussed. The second reaction is the unimolecular decomposition of alkoxy radicals. The reaction pathways have been discussed, especially the trifluoroethoxy radical. The final …
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Predicting combustion properties of hydrocarbon fuel mixtures
… analysis of the pressure dependence of these rate coefficients. I developed a new method for rapidly estimating the vibrational modes and hindered rotor parameters for molecules. This new method has been implemented in an automatic reaction mechanism generation software, RMG, and has improved …
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Kinetics modeling and 3-dimensional simulation of surface roughness during plasma etching
… knowledge of the surface kinetic processes and rate coefficients. A mixing-layer surface kinetic model was developed to account for plasma-surface interactions. The simplified reaction set was carefully chosen to reflect the overall etching characteristics and the rate coefficients were fitted …
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Transport of Kinetically Adsorbing Contaminants in Randomly Heterogeneous Aquifers
… adsorption. We assume spatially uniform kinetic rate coefficients. The solution obtained explicitly quantifies the combined effect of nonequilibrium adsorption reactions and macrodispersion, for a range of possible time scales of both processes. We show that for very large times the effects of …
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Modeling of Kinetically Limited Growth Rate for Solution-Synthesized Germanium Nanocrystals
… many studies have assumed that the growth rate is diffusion-limited with an unphysically low diffusion constant. In this thesis, a model is developed that considers both diffusion and surface kinetics. The diffusion coefficient of Ge monomers through the solvent, octadecene, at elevated …
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The study of bimolecular radical reactions using a novel time-resolved photoionization time-of-flight mass spectrometry and laser absorption spectrometry apparatus
… in combustion systems. Revised chemical kinetic rate coefficients and, for the first time, temperature- and pressure-dependent product branching fractions were experimentally measured for these reactions. In addition, a new potential energy surface for the vinyl + ethene reaction was calculated …
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Measurement of Proton Transfer Reaction Rates in a Microwave Cavity Discharge Flowing Afterglow
<p>The reaction rate coefficients between the hydronium ion and the molecules ethene (<em>C<sub>2</sub>H<sub>4</sub></em>), propene (<em>C<sub>3</sub>H<sub>6</sub></em>), 1-butene (<em>C<sub>4</sub>H<sub>8</sub></em>) and hydrogen sulfide (<em>H<sub>2</sub>S</em>) were measured at 296 K. The …
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The UV/H2O2 advanced oxidation process in UV disinfection units : removal of selected phosphate esters by hydroxyl radical
… of phosphate esters through hydroxyl radical generated by the UV/H202 process applied at a UV disinfection unit was selected for evaluation. The second-order rate constants of the reactions of two phosphate esters, Tri(2-butoxyethyl) phosphate (TBEP) and Tri-2-chloroethyl phosphate (TCEP) , with …
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Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium
… ratios (based on cross sections) and capture rate coefficients, minimum reaction paths, reaction enthalpies, thermal equilibrium constants, and microcanonic isomerisation and radiative deactivation rate coefficients. In order to cope with the variety of reaction parameters, a hierarchic …
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Predictive modeling of combustion processes
… is required. The fundamental constants like rate coefficients of elementary reactions are readily transferable enabling us to use results from one set of experiments or calculations in a different situation. In our group we have taken this approach and developed the software Reaction …
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The Chlorination of Triclosan: A Kinetic Study
… range examined (pH 4-12). However, the reaction rate coefficients exhibited a significant pH dependency. A model that incorporates the rate coefficients for the reactions between HOCl and both neutral and anionic forms of triclosan was generated to fit the experimental data. The anionic free …
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Dust in plasmas: Microscopic and macroscopic modeling of particulate-contaminated glow discharges
… centers for electrons. When this occurs, rate coefficients for high-threshold processes such as ionization may be reduced compared to those in pristine plasmas. If the contamination is nonuniform, then the resulting spatial irregularities in the rates of excitation may lead to plasma …
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Tholins: A Gas Phase Computational Study of Methanimine and Related Species
… related species, 2) obtain the most up-to-date rate coefficients for those reactions, and 3) obtain abundance versus time data for MA and related species. Tholin production is observed at most altitudes, but this research focuses on the upper atmosphere (500+ km), which has largely been …
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Calcium-dependent changes of apical membrane sodium channel density and open probability in frog skin
… on blocker concentration of the macroscopic rates of Na$\sp{+}$ transport I$\sbsp{\rm Na}{\rm B}$, single channel Na$\sp{+}$ current (i$\sbsp{\rm Na}{\rm B}$), on and off blocker rate coefficients as well as determination of channel densities in open and blocked states and the Na$\sp{+}$ …
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Rate-window methods and myoglobin dynamics
… and activation enthalpies of intrinsic rate coefficients), with a view towards calculation of one functionally important quantity, the CO affinity at physiological temperatures.
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Iodine-Monofluoride (If) Emission Spectrum and Formation Kinetics in Electron Beam Produced Plasmas
… and that the observed fluorescence decay rates are controlled by deactivation of this excited iodine species. Collisional deactivation rate coefficients of I('*)(('4)P) by argon, xenon, CF(,3)I, NF(,3), and UF(,6) were measured and are reported.
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Illuminating reaction pathways in low-temperature combustion, pyrolysis & atmospheric oxidation
… store transient renewable energy all rely on accurate chemical mechanisms. This thesis spans this space by refining basic reaction rate theories, combining information and techniques from various fields to advance knowledge about atmospheric and combustion chemistry, and developing computational …
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Automatic Generation and Analysis of Chemical Kinetic Mechanisms
… these mechanisms where we run RMG to generate a mechanism analyze the mechanism to determine important parameters and improve those parameters based on quantum chemistry calculations, experiments and literature, integrate the new data into RMG's estimators and rerun RMG to generate a new …
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FLUORESCENCE STUDIES OF EXCIPLEX MOLECULES IN THE VACUUM ULTRAVIOLET REGIME
… at 108.5 nm, was performed. Several relevant rate coefficients were determined. It was concluded that this system is analogous to the Ar-Cl system, in that it predissociates due to excited halogen dimer formation. Therefore the realization of NeF* or Ne$\sb 2$F* laser action would be difficult …
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Predictive kinetic modeling of low-temperature hydrocarbon oxidation
… electronic structure calculations, reaction rate theory, automated kinetic modeling and empirical correlations to further our mechanistic understanding of low-temperature oxidation in the gas and liquid phase. First, an extensible framework for automatic estimation of species thermochemistry …
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