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 30 for “"Thermochemical Properties"”.
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Estimation method for the thermochemical properties of polycyclic aromatic molecules
… and growth are highly desirable. Thlermochemical properties of the species in the model are often the most important parameter, particularly for high temperature processes such as the formation of PAH and other aromatic molecules. Thermodynamic consistency requires that reverse rate constants be …
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Kinetics of HO2 abstraction of H atoms from hydrocarbons and thermochemical properties of urethane monomers and radicals
… internal rotational barriers and ideal gas thermochemical properties, [Delta]H_{f98} for representative series of transition states for abstraction of H atoms from primary, secondary and tertiary hydrocarbons by the HO_2 radical, TC-HOOH (1), TCC-HOOH (2), TC_2C-HOOH (3), TC_3C-HOOH (4), …
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Thermochemical properties of c3 to c5 unsaturated carbonyl alkenes: enthalpies of formation, entropy, heat capacity, bond enthalpy
… important role in human cancer. Their stability, thermochemical properties are important to understanding their reaction paths in atmospheric, combustion and bio related environments. Enthalpy, entropy, and heat capacity of unsaturated alkene molecules, and radicals corresponding to hydrogen atom …
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A computational study of the structure, bonding, and thermochemical properties of primary Ozonides derived from substituted Phenol and Thiophenol
… experimentally the structure, bonding and thermochemical properties of a POZ. Hence, theoretical methods are often used to compute the properties of this class of transient chemical species. The results of density functional theory for the 1,3-cycloadditions of ozone to chlorophenol, …
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Thermochemical properties of fluorinated hydrocarbons, hydroperoxides, and fluorinated hydroperoxides; thermochemistry and kinetics on dissociation and association reactions of oxiranyl radical
Thermochemical properties on fluorinated hydrocarbons, alcohol, hydroperoxides, and alkyl hydroperoxides are determined. Reaction kinetics and modeling on the three member ring cyclic ether radical, oxiranyl radical, are studied under atmospheric and combustion environments. Molecular geometries, …
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Thermochemical properties, bond energies and internal rotor potentials in methyl ethyl sulfide and oxygenated sulfur hydrocarbons intermediates for modeling its combustion and atmospheric chemistry
… internal rotor potentials, bond energies and thermochemical properties ([Delta]fH , S and Cp(T)) of methyl ethyl sulfide (CH_3SCH_2CH3), a widely used sulfuric hydrocarbon, and its main partial oxidation products in the atmosphere (CH_3SCH_2CHO, CH_3CH_2SCHO and CH_3SC(=O)CH_3). At the same …
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Thermochemistry and bond energies of acetohydrazide, amides and cyclic alkyl ethers
Structure, thermochemical properties, bond energies and internal rotation potentials of Acetic Acid Hydrazide (CH_3CONHNH_2), Acetamide (CH_3CONH_2) and N-methyl Acetamide (CH3CONHCH3) and their radicals corresponding to loss of hydrogen atom have been studied. Gas phase standard enthalpies of …
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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
Fundamental thermochemical properties including enthalpies ([Delta]H_{f 298}), entropies (S(T)), heat capacities (Cp(T)), and bond dissociation energies (BDEs) for several common and complex hydrocarbon fuel species are determined using computational chemical methods. [Delta]H f 298 values are …
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What's the Matter? Toward a Neo-Aristotelian Ontology of Nature
… of particles (or fields) with intrinsic physical properties (Chapter 3). I consider the metaphysical model offered by Super-Humeanism, which accommodates entanglement by combining a ‘primitive ontology approach’ to quantum mechanics with ontic structural realism (Chapter 4). According to …
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Thermochemistry and kinetics in pyrolysis and oxidation reaction of oxygenate chlorocarbons, neopentane, and ortho-xylene
Thermochemical properties of chlorinated alcohols, chlorinated hydroperoxides and corresponding alkoxy, hydroxy alkyl radicals, peroxy and hydroperoxy alkyl radicals are determined by ab initlo and density functional calculations for modeling and optimization of complex chemical processes for …
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Reaction mechanisms of hydrocarbon and mercury systems in the atmosphere and in combustion: A theoretical study of thermochemical and kinetic properties
… The objective of this dissertation is to present thermochemical, kinetic and modeling results on two reference fuels (the land vehicle fuel isooctane and the jet fuel JP-10), on smaller cyclic alkanes and ethers, and on the oxidation of mercury by the addition of halogens, in atmospheric and …
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Thermochemistry and kinetics in pyrolysis and oxidation of oxygenated chlorocarbons and chlorinated aromatics
Thermochemical. properties, [Delta]f_H _{298}, S _{298}, and Cp (T) (5<=T/K<=6000), are determined using different ab inifio and density functional theory methods for three chloromethyl radicals, CH_2Cl, CHCl_2, CCl_3, all chlorobenzenes from monochlorobenzene to hexachlorobenzene, and all …
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Thermochemistry reaction paths and oxidation kinetics on ketonyl and aldehydic nitrogen oxides, propene and isooctane: a theoretical study
Thermochemical properties for several atmospheric and combustion related species are determined using computational chemical methods coupled with fundamentals of thermodynamics and statistical mechanics. Enthalpies of formation ([Delta]H_f _{298}) are determined using isodesmic reaction analysis at …
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Thermodynamics of Mobile Order Theory: Solubility and Partition Aspects
The purpose of this thesis is to analyze the thermochemical properties of solutes in nonelectrolyte pure solvents and to develop mathematical expressions with the ability to describe and predict solution behavior using mobile order theory. Solubilities of pesticides (monuron, diuron, and …
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Thermochemistry and kinetics: hydrogen atom addition reactions with alkenes, oxidation of cyclopentadienone, trifluoroethene and transport properties
Thermochemical and transport properties and reaction kinetic parameters are important to understand and to model atmospheric chemistry, combustion and other thermal systems. These processes are all important to the environment. Thermochemical properties kinetic parameters and models for several …
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Establishment of gas-phase thermochemical values of various small organic compounds and oligopeptides
… behavior of the ion as well as the resulting thermochemical properties measured. The oligopeptides studied were a family of tri-peptides in which a cysteine probe was placed within an alanine backbone. The cysteine probe was either in the L- or D- configuration in order to detect any …
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Evaluating new Oxygen Transfer Materials for Air Separation, Oxy-Fuel Combustion and other Processes
… $via$ the synthesis and evaluation (regarding thermochemical properties) of these materials through to the investigation of the kinetic parameters and stability over many redox cycles is carried out. Although oxygen is an important industrial gas used for many applications, here, chemical …
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Thermochemical Study of Crystalline Solutes Dissolved in Ternary Hydrogen-Bonding Solvent Mixtures
… of this dissertation is to investigate the thermochemical properties of nonelectrolyte solutes dissolved in ternary solvent mixtures, and to develop mathematical expressions for predicting and describing behavior in the solvent mixtures. Forty-five ternary solvent systems were studied …
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Ab initio modeling of complex aqueous and gaseous systems containing nitrogen
… A procedure is outlined for estimating the thermochemical properties of small molecules in aqueous solution based on computational chemistry calculations utilizing continuum solvation models. The partitioning of the entropic and enthalpic contributions is of the utmost importance if one is …
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