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 167 for “"Reaction pathways"”.
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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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Stress-mediated reaction pathways for dislocation nucleation in copper
… thermally activated process. We have used reaction pathway sampling methods and well-fit empirical potentials to determine the stress-dependent behavior of and atomistic mechanisms for dislocation nucleation at stresses much lower than typically accessible to atomistic techniques. We have …
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Hydrothermal liquefaction of waste: understanding of reaction pathways and implementation
L'abstract è presente nell'allegato / the abstract is in the attachment
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Illuminating reaction pathways in low-temperature combustion, pyrolysis & atmospheric oxidation
Reaction mechanisms are key to developing many technologies that could aid in addressing climate change. Evaluating how emissions transform in the atmosphere, obtaining more efficient combustion engines, and finding a way to store transient renewable energy all rely on accurate chemical mechanisms. …
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Competing reaction pathways in the photochemical reactions of metal carbonyl compounds
The photochemical reaction of Mn$\sb2$(CO)$\sb{10}$ with HSnBu$\sb3$ has been studied by continuous photolysis. Sunlamp irradiation of a CO-saturated hexane solution of Mn$\sb2$(CO)$\sb{10}$ and HSnBu$\sb3$ results in formation of HMn(CO)$\sb5$ and Bu$\sb3$SnMn(CO)$\sb5$ in equimolar quantities. …
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Understanding reaction pathways leading to tetrahedral organic cages via alkyne metathesis
… to this important topic when considering dynamic reactions. The reversible nature of dynamic reactions will result in thermodynamically favored products only when these reactions proceed via kinetically viable pathways. Recognizing the current lack of understanding in pathway design, and …
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Synthetic and computational investigations into reaction pathways towards complex heterocyclic ring systems
Tetrazocines are eight-membered rings possessing four nitrogen atoms. The development of new synthetic routes to novel heterocyclic systems has remained a critical branch of synthetic organic chemistry due to potential applications in biomimetics and pharmaceuticals, such as dyes and explosives. …
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Hydrothermal chemistry of methylene chloride and MTBE : experimental kinetics and reaction pathways
… the growing desire for sustainable technologies, reactions in benign solvents, such as hydrothermal water and supercritical fluids, have become the focus of many investigations. Hydrothermal water has been used as a medium for chemical reactions, where the enhanced dissociation constant of water …
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Reaction pathways for the formation of hydrogen peroxide in fuel cells : a DFT study
The world's dependency on fossil fuel will come to an end in the near future due to depletion of natural resources. Thus, research into alternative energy carriers becomes imperative. Furthermore, the use of fossil fuels is associated with environmental problems, which might be minimised by using …
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Complementary computational chemistry and surface science experiments of reaction pathways in aluminum chemical vapor deposition
… Another "chief roadblock" is linking atomistic reaction models to reactor scale process simulations. Process modeling includes simulations of reactor transport, thin film growth, morphology, and uniformity, and device feature profile evolution (how well desired features are grown). A key …
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The reaction pathways of hydrogen peroxide in the presence of scavengers and its transition metal catalyzed oxidation of disulfide bridge containing peptides
… breakdown of an intermediate formed during the reaction. Sodium pyruvate is a potential base for the creation of a peroxide scavenger. It readily reacts with H2O2 to yield sodium acetate, carbon dioxide and water as final products. A low temperature nuclear magnetic resonance protocol has been …
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Enantioenriched Homoaldol Products, Beta-Substituted Ketones, Isoxazolines, and Beta-Lactams Through Elaboration of Allylamine Asymmetric Homoenolate Equivalents: Synthesis and Elucidation of Reaction Pathways
… nitrone/olefin dipolar cycloaddition reaction of enantioenriched enals provides cyclopentyl isoxazoline products in 64--81% yields and with diastereomeric ratios of 78:22 to 84:16. An isoxazoline was converted into an enantiomerically pure beta-lactam via a beta-amino alcohol and a …
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The endocyclic restriction test: (I) Determination of reaction pathways for the nucleophilic substitution at phosphorus by carbon. (II) Exploration of the reaction pathway of nucleophilic substitution at an oxenoid oxygen by carbon
Double labeling has been used in conjuction with the endocyclic restriction test to show that transfers of phosphorus from oxygen to carbon in the conversions of 45 to 46, of 120 to 126, of 121 to 127 and of 122 to 128 proceed in an intramolecular fashion. The transfers of a chiral phosphorus atom …
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Synthetic and mechanistic studies to expand the scope of alkyne metathesis dynamic covalent chemistry
… simpler precursors through reversible covalent reactions. Alkyne metathesis has emerged as one of the most frequently applied reactions for the synthesis of shape-persistent molecular architectures via DCC. The scope of alkyne metathesis DCC has been rapidly expanding thanks to the development …
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The reactive activity and selectivity of platinum single crystal surfaces
… research is to examine factors affecting surface reaction pathways and the rate of the reaction.
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Optofluidic Microreactors for Advanced Photocatalysis
… absorp- tion spectroscopy based screening of reaction intermediates at low sample concentrations possible. The photoreduction of methyl viologen by carbon nanodots (CNDs) was studied and compared to theory by modelling reaction pathways. Oxidation states of cobaloximes, that are currently …
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Exergetic Analysis Of Hydrogen Combustion Involving Electronically Excited Species
… combustion. PAC research involves modeling reaction mechanisms and chemical kinetics. Exergy analysis of combustion devices focuses on combustion irreversibility, including mixing, internal heat transfer, and oxidation. This novel research project merges these two branches of research.</p> …
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Formation and evolution of atmospheric organic matter from radical intermediates
… formation is complicated by the large number of reaction pathways and oxidation generations for a given precursor species. This thesis describes a series of experiments in which the chemistry is simplified to that of a single alkoxy radical (RO) isomer generated from the direct photolysis of …
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Characterization of ETBE + Cl and Isooctane + Cl Combustion Products using Synchrotron Photoionization
… was performed via characterization of the reaction species photoionization spectra and kinetic traces, from which the products and also the intermediates were identified. Relevant reaction dynamics on potential energy surfaces were calculated, reaction enthalpies of each individual step …
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