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 18 of 18 for “"Enthalpy of Formation"”.
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Thermodynamic properties of metal hydride nanostructures
… for future automotive applications because of its high abundance and its potential role in a carbon-free cycle. The high gravimetric and volumetric storage capacities of metal hydrides make them ideal hydrogen carriers if the limitations associated with their slow hydrogen release kinetics, …
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Retrograde melting in transition metal-silicon systems : thermodynamic modeling, experimental verification, and potential application
… in silicon driven by the retrograde solubility of low-concentration metallic solutes at temperatures above the binary eutectic. High enthalpy of formation of point defects in silicon leads to retrograde solubility for a number of solutes, including many 3d transition metals. The Ni-Si system is …
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The Volumetric Properties for Selected Impurities in Dense CO2 Destined for Re-Injection
… implemented for reducing the industrial emission of CO2 and management of produced CO2. In both cases, impurities such as H2O, H2S, COS, O2, and SO2 can find a way into a CO2 injectate stream. These impurities can impact the thermophysical properties and chemical equilibria within the fluid …
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Ab initio modeling of complex aqueous and gaseous systems containing nitrogen
… combustion. Understanding the chemical behavior of nitrogen-containing species under a variety of conditions and in multiple phases is critical to accurately modeling system behavior. The further ability to model system behavior based solely on a first principles approach would be a boon to …
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Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes
… term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O and S containing molecules. Bondingness originated from qualitative investigations into the antibonding effect in the occupied MOs of ethane. Previous work used a single parameter for bondingness to …
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Equilibrium vacancy concentration measurements and thermal properties of solid krypton
… made on three 6 mm diam cylindrical specimens of 99.995% purity krypton. The specimens were prepared and held unconstrained in a rigid-tail cryostat in which specimen temperatures could be precisely controlled. The data show a divergence between the bulk and lattice expansions at the higher …
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Thermodynamic calculations with TK!Solver
The objective of this research was to apply the TK!Solver program for thermodynamic calculations. The TK!Solver program is equation-solving software that can solve both linear and non-linear sets of equations. To achieve the above objective, six programs have been developed. Program ESTATE.TK …
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Quantenchemische Untersuchungen an Nitriden der Platingruppenmetalle
… a comprehensive theoretical investigation of the binary and ternary nitrides of the platinum group metals. It is based on density-functional theory using different methods. The binary and unknown mono-nitrides of ruthenium, rhodium, palladium, osmium, and iridium proved to be …
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Thermochemistry and kinetic analysis on radicals of acetaldehyde + O2, allyl radical + O2 and diethyl and chlorodiethyl sulfides
… and transition states important in the radicals of acetaldehyde + O_2 and allyl radical + O_2 reaction systems are analyzed with density functional and ab initic calculations, to evaluate the reaction paths and kinetics in oxidation and pyrolysis. Ketene is one important product resulting from …
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Heterogeneous combustion of condensed particles in transition regime
A steady-state model of heterogeneous combustion for a spherical particle is developed accounting for the transition regime of heat and mass transfer. The model assumes formation of condensed products and reaction rate controlled by the transport of oxidizer to the particle surface. The model is …
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Thermochemistry reaction paths and oxidation kinetics on ketonyl and aldehydic nitrogen oxides, propene and isooctane: a theoretical study
… chemical methods coupled with fundamentals of thermodynamics and statistical mechanics. Enthalpies of formation ([Delta]H_f _{298}) are determined using isodesmic reaction analysis at the CBS-QB3 composite and the B3LYP density functional methods. Entropies (S _{298}) and heat capacities (Cp …
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Thermodynamic properties and atomic structure of Ca-based liquid alloys
… metal batteries, the thermodynamic properties of diverse Ca-based liquid alloys were investigated. The thermodynamic properties of Ca-Sb alloys were determined by emf measurements. It was found that Sb as positive electrode would provide the highest voltage for Ca-based liquid metal batteries …
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A resonant ultrasound spectroscopy study of hydrogen-absorbing intermetallic compounds
… intermetallic compounds. A fundamental study of the properties of hydrogen motion within a host metal lattice was undertaken, on two different Cl5 Laves-phase compounds. These results have been obtained by determining the ultrasonic attenuation as a function of temperature from low …
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Mechanistic Studies of the Enzymatic Synthesis of Polyesters
… lipase B. At higher concentrations, evidence of substrate inhibition was found, due to the pH of the system decreasing as the concentration of acid increased. This has a dramatic adverse effect on the enzyme activity as it moves away from the optimum pH 7.0. Buffering the system closer to …
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Separation and Properties of La₂O₃ in Molten LiF-NaF-KF Salt
… which is funded by the United States Department of Energy (DOE), has developed smoothly with the ultimate goal of a 2030 deployment. One challenge presented by FHR is that the primary coolant salt can acquire contamination from fuel failure and moisture leaking into the system. If contamination …
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Hybrid-gate deep depletion mosfet high-k zro2/diamond-based power devices
The improvement of power electronic devices, making them durable and reliable in high power environments is the key to the efficient low-carbon electrical energy production and distribution for our future energy system, eliminating the auxiliary systems and reducing the losses. Despite silicon is a …
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Iron-magnesium amphiboles: synthesis and stability with respect to temperature, pressure, oxygen fugacity, and sulfur frugacity
… to synthesize and investigate phase relations of amphiboles on the join Mg₇Si₈O₂₂(OH)₂-Fe₇Si₈O₂₂(OH)₂. Synthesized amphiboles from Mg₆Fe₁Si₈O₂₂(OH)₂ to Mg₁Fe₆Si₈O₂₂(OH)₂ are optically orthorhombic. Variation of unit cell parameters with composition suggests that they are members of a single, …
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First principle study of Nax[TiyZnzMnw]O2 as a cathode material for sodium-ion batteries
… increasingly challenged by the rapid depletion of accessible lithium reserves and its uneven geographical distribution, which pose significant constraints on sustainable and equitable resource utilization. The development of electric vehicles and plug-in hybrid electric vehicles has raised …