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Full-Text Articles in Physical Sciences and Mathematics
Speciation Of Gaseous Oxidized Mercury Molecules Relevant To Atmospheric And Combustion Environments, Francisco J. Guzman
Speciation Of Gaseous Oxidized Mercury Molecules Relevant To Atmospheric And Combustion Environments, Francisco J. Guzman
Dissertations
Mercury is a pervasive and highly toxic environmental pollutant. Major anthropogenic sources of mercury emissions include artisanal gold mining, cement production, and combustion of coal. These sources release mostly gaseous elemental mercury (GEM), which upon entering the atmosphere can travel long distances before depositing to environmental waters and landforms. The deposition of GEM is relatively slow, but becomes greatly accelerated when GEM is converted to gaseous oxidized mercury (GOM) because the latter has significantly higher water solubility and lower volatility. Modeling GOM deposition requires the knowledge of its molecular identities, which are poorly known because ultra-trace (tens to hundreds part …
Thermochemistry Of Fluorinated Aldehydes And Corresponding Radicals;Thermochemistry And Kinetics Of Diethyl Ether And Ethyl Oxirane Relative To Reactions Under Atmospheric And Combustion Conditions, Douglas Lee Purnell Jr.
Thermochemistry Of Fluorinated Aldehydes And Corresponding Radicals;Thermochemistry And Kinetics Of Diethyl Ether And Ethyl Oxirane Relative To Reactions Under Atmospheric And Combustion Conditions, Douglas Lee Purnell Jr.
Dissertations
Fundamental thermochemical properties including enthalpies (ΔH°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. ΔH°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, ωB97X, 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 potentials are calculated for contributions to entropies and heat capacities. Kinetic rate parameters are calculated for hydrogen abstraction and …
Structure And Thermochemistry Of Disulfide-Oxygen Species, Shyamala Pravin Pillai
Structure And Thermochemistry Of Disulfide-Oxygen Species, Shyamala Pravin Pillai
Theses
Sulfur compounds are known to form aerosols that can counteract the greenhouse effect, and recent studies suggest that aerosols can also contribute to global warming; sulfur species are also known as major contributors to acid rain. Both of these atmospheric chemistry interactions involve SO2, which is formed by oxidation of sulfur hydrocarbons and H2S. This study describes the structure, internal rotor potentials, bond energies and determines thermochemical properties (ΔfH°, S° and Cp(T)) on the S-S bridge system in the sulfur bridged molecules CH3SSOH, CH3SS(=O)H, HSSOH, HSS(=O)H and CH3SSOCH …