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 32 for “"Reaction path"”.
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Reaction Path and Crystallograpy of Cobalt Silicide Formation on Silicon(001) by Reaction Deposition Epitaxy
I show that high-flux low-energy Ar+ ion irradiation during RDE growth dramatically increases the area fraction of untwinned regions from 0.17 in films grown under standard magnetically balanced conditions in which the ratio JAr+/JCo of the incident Ar> to Co fluxes is 1.4 to 0.72 with JAr+/JCo= …
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Exploration of the mechanism of rhodium(III) co-precipitation with copper sulfide (at low rhodium concentrations) incorporating the cationic substitution reaction path
… has been identified as a new precipitation path in metal sulfide co-precipitation, namely, the reaction between more soluble, co-precipitated metal sulphide (CuS) and the less soluble cation in solution (Rh3+), with the large KSP difference providing the chemical driving force.
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Kinetics and mechanism of alpha-chymotrypsin catalyzed reactions.
… reversibility was formulated for elementary reactions at equilibrium. It follows from the principle that for any elementary reaction the favored reaction path in one direction must be the reverse of that in the opposite reaction, and that the ratio of rate constants is the equilibrium …
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Nuclear reactions in the crust of accreting neutron stars
… pycnonuclear fusion. We run a consistent nuclear reaction network that follows the evolution of an accreted fluid element from the atmosphere down to the inner crust. We take into account a majority of the most important nuclear processes including electron capture, neutron capture, neutron …
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Thermodynamic and Kinetic Studies of (iii-V)(1-X)(iv(2))(x) Semiconducting Thin Films
… V, and up to 0.17 for V$\sb{\rm s}$ = 225 V. The reaction path of metastable (GaAs)$\sb{\rm 1-x}$(Sn$\sb2$)$\sb{\rm x}$ alloys followed the sequence: (1) metastable single phase, (2) GaAs rich and $\alpha$-Sn-rich phases, (3) $\alpha$-Sn transformed into $\beta$-Sn, and (4) $\beta$-Sn transformed …
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First Principles Dynamics and Coarse-Grained Characterization of Photoisomerization in Complex Environments
These reactions occur on ultrafast timescales, to which traditional transition state theories (TSTs) do not necessarily apply. To quantify the rates of such non-TST reactions, we have applied non-linear dimensionality reduction techniques to dynamical simulation data. Such techniques permit …
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Quantitative Models of Fluid Flow, Chemical Reaction, and Stable Isotopic Fractionation and Their Application to Sediment Diagenesis and Hydrothermal Alteration
… model to predict dissolution and precipitation reactions by groundwater flow through temperature and pressure gradients in sedimentary basins. I incorporate chemical reaction into a transient model of groundwater flow equations that describes heat transfer and solute transfer. The model is …
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Theoretical investigation of Stokes shifts and reaction pathways
… for conjugated dyes. We also develop a new reaction path finding method which uses a combination of trigonometric functions and information about the initial and final states in the reaction to generate an approximate path. We show that this path finding method works well for several model …
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Intermetallic phases formed during galfanizing
… with a <001> growth direction, following a reaction path of α (substrate) - Fe2Al5-Znx - FeAl3-Znx - Galfan (melt). When the dipping temperature was increased, the rates of intermetallic formation and growth were greatly increased. The intermetallic morphology was shown to change from …
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Sediment-water interactions in three Holocene saline, alkaline playas, south-central Oregon: Mineralogy and geochemistry
… understanding of the nature of sediment/water reactions in playa environments. Outcrop samples and 5 to 7 m deep playa cores were studied from three closed basins in south-central Oregon. Al-rich dioctahedral smectite dominates outcrop samples from the Alkali and Abert basins, whereas Al- and …
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A hybrid method for flows in local chemical equilibrium and nonequilibrium
… This method could be extremely useful for full reaction path modeling or the tracking of a very large number of species. The cost of symmetric Gauss-Seidel iterations grows like the number of species plus four, quantity squared. Thus, eliminating the increased cost of solving for a large number …
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Explaining Young Adolescents’ Physical Activity Decision-Making Using the Prototype Willingness Model of Health Behaviour
… is a dual-process account of reasoned and social reaction decision-making in which perceptions of prototypes, or social images, influence impulsive willingness to engage in behaviour. Aim: To investigate whether prototype perceptions and willingness constructs can explain variance in young …
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Exploring the Chemistry of Methoxide with Oxygen through Photoelectron Imaging Spectroscopy
… including evidence of previously unexplored reaction paths and providing further insight into the fundamentals of chemical bonding. First, the known reaction of CH3O and O2 to produce the hydroperoxide anion (HO2) is leveraged to investigate the photoelectron angular distributions as a …
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A Fuel Surrogate Approach to Model Combustion Chemistry in Specialty Jet Fuels
… at 50 atm nominal pressure, 4.2 ms nominal reaction times over a temperature range of 900–1800 K, and an equivalence ratio of approximately 1.0. Gas chromatography was used to qualitatively and quantitatively analyze the post shock gases. The relationship between the formation of key …
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Controlled Surface Layer Deposition for Steel Surface Hardening
… were dominated by the liquid formation reactions: (a) FeO (liq) + TiO (sol) → αFe (sol) + TiO2 (sol), (b) 2FeO (liq) + TiO2 (sol) → Fe2TiO4 (sol), and (c) FeO (liq) → FeO (sol). The reaction path was explained by the Fe-Ti-O isothermal section. Improved contact between the coating and …
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Large scale simulation and analysis to understand enzymatic chemical mechanisms
… as a function of up to 6 dimensions, along a reaction path determined through a combination of knowledge from physical organic chemistry, local energetic optimizations, and experimental information. The activation barriers were converted to reaction rates and simulated with mass action …
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Development Of New Algorithms For Exploring The Potential Energy Landscape Of Chemical Reactions
… to accurately reproduce a known chemical reaction pathway by applying principal component analysis to a number of geometries along the pathway (expressed in either Cartesian coordinates or redundant internal coordinates) is described and applied to 9 example reactions. Chapter 3 introduces …
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"Reactive hard templating" : from carbon nitrides to metal nitrides
… are used for high temperature synthesis pathways. In classical templating approaches, the template has the unique role of structure directing agent, in the sense that it is not participating to the chemical formation of the resulting material. This work investigates a new templating …
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Thermochemistry of fluorinated aldehydes and corresponding radicals;thermochemistry and kinetics of diethyl ether and ethyl oxirane relative to reactions under atmospheric and combustion conditions
… f 298 values are calculated using isodesmic reactions with the CBS-APNO, CBS-4M, CBS-QB3, G2, G3, G4, Weizmann-1 (W1U) and M06-2X, [omega]B97X, B3-LYP with basis set 6-31G+ (d,p) and 6-31G++(d,p) calculation methods. Structures, moments of inertia, vibrational frequencies, and internal rotor …
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The transport and reaction behavior of arsenic in groundwater : experiments and case studies
The transport and reaction behavior of arsenic in the aquatic environment is of high importance, since arsenic in groundwater causes serious problems e.g. in Bangladesh. It is well known that elevated arsenic concentrations in drinking water lead to severe health risk. Various investigations have …
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