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Showing 1 to 20 of 80 for “"Thermochemistry"”.
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Structure and thermochemistry of disulfide-oxygen species
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 SO_2, …
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Modeling of boundary layer thermochemistry in hypersonic flows
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms
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Computational thermochemistry of hydrocarbons, oxygenates, cyclic alkanes, and furans
Fundamental thermochemical properties including enthalpies ([Delta]H _{f 298}), entropies (S (T)), heat capacities (C_p(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 …
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Post-shock thermochemistry in hypervelocity CO2 and air flow
This work represents ongoing efforts to study high-enthalpy carbon dioxide flows in anticipation of the upcoming Mars Science Laboratory (MSL) and future missions to the red planet. The work is motivated by observed anomalies between experimental and numerical studies in hypervelocity impulse …
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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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Post-Shock Thermochemistry in Hypervelocity Carbon Dioxide and Air Flow
We also examine spatial temperature profiles in the non-equilibrium relaxation region behind a stationary shock wave in a hypervelocity air Mach 7.42 freestream. The normal shock wave is established through a Mach reflection from an opposing wedge arrangement. Schlieren images confirm that the …
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Very accurate gas-phase thermochemistry through photoelectron photoion coincidence (PEPICO) spectroscopy
… Cl 2 , SOCl 2 , and SO 2 Cl 2 to obtain reliable thermochemistry. The second Cl-loss from S 2 Cl 2 + and SOCl 2 + helped us conclude that assuming three-dimensional translational degrees of freedom yields a more reliable statistical model of product-energy distributions. The third project …
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Investigations of Thermochemistry and the Kinetics of H Atom Radical Reactions
The thermochemistry of several species, and the kinetics of various H atom radical reactions relevant to atmospheric and combustion chemistry were investigated using ab initio theoretical techniques and the flash photolysis / resonance fluorescence technique. Using ab initio quantum mechanical …
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Photochemistry and thermochemistry of phenyl-substituted 1,2-dihydronaphthalenes and related compounds
Contains fulltext : mmubn000001_027051293.pdf (Publisher’s version ) (Open Access)
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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 and bond energies of nitro -alkanes, -alkenes, -carbonyls and corresponding nitrites
Density functional and ab initio theory based calculations were performed on a series of nitro -alkanes, -alkenes, carbonyl and corresponding nitrites representing large-scale primary, secondary and tertiary nitro compounds and their radicals resulting from the loss of skeletal hydrogen atoms. …
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Reduced-order modeling of non-Boltzmann thermochemistry and radiation for hypersonic flows
… framework for describing non-equilibrium thermochemistry and radiative heating which retains the physical fidelity of the aforementioned approaches but at dramatically lowered computational costs. A computationally tractable description of non-Boltzmann thermochemistry is obtained using …
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Drift Tube Ion Mobility Measurements for Thermochemistry, Kinetics and Polymerization of Cluster Ions
… and solvation of organic ions and measure the thermochemistry and kinetics of ion-molecule reactions. Furthermore, an exploratory study of the intracluster polymerization of isoprene will be presented and discussed. The ion hydration study is focused on the C3H3+ cation1 and Pyridine▪+ radical …
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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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Modeling the coupled effects of heat transfer. thermochemistry, and kinetics during biomass torrefaction
Torrefaction is a thermal pretreatment process which improves the energy density, storage, grinding, and handling characteristics of raw biomass. Research efforts to date have focused on empirical measurements of the fuel quality improvements caused by torrefaction at different temperature and …
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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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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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Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes
A bondingness 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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