Deposit formation and heat-transfer characteristics of hydrocarbon rocket fuels
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Giovanetti, A. J.↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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The Effects of Aerodynamic Heating on Ice Formations on Airplane Propellers
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Rodert, Lewis A↗
How Auroral Electron Precipitations Contribute to the Formation of Electron Heat Fluxes to the Ionosphere?
Electron heat fluxes (also called electron thermal fluxes) in the ionosphere are carried by thermal electrons whose energy is below a few eV. Electron heat fluxes greatly impact on electron temperature, which is a fundamental parameter in the ionospheric dynamics. At the high latitude in the auroral regions electron heat flux is originated dominantly from the magnetosphere through high-energy electron energy fluxes. High-energy electron fluxes in the diffuse auroral region can undergo multiple backscatters between the magnetically conjugated regions of both hemispheres, and different kind of wave-particle interactions along the magnetic field line. High-energy electron fluxes in discrete auroral region can be trapped below the auroral acceleration region and can also undergo backscatter and multiple reflection. These processes, in turn, amplify super-thermal electrons (<~500-600 eV) that dominantly form electron heat fluxes through Coulomb collision between thermal electrons. Such electron heat fluxes play an important role to determine electron temperature profile in the ionosphere, which is one of the key parameters that controls the ionospheric dynamics. Thus, it is necessary to include electron heat flux as a topside energy input in all global ionospheric models. We demonstrate all above results based on Superthermal Electron Transport (STET), Superthermal Proton, Electron and Atomic Hydrogen tRansport in the Ionosphere and Thermosphere (SPEAH-RIT), and Comprehensive Inner Magnetosphere and Ionospheres (CIMI) codes developed at NASA Goddard Space Flight Center.
George V. Khazanov↗
The Role of Plasmasphere in the Formation of Electron Heat Fluxes
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George V. Khazanov↗
Physical Processing of Cometary Nuclei
Cometary nuclei preserve a cosmo-chemical record of conditions and processes in the primordial solar nebula, and possibly even the interstellar medium. However, that record is not perfectly preserved over the age of the solar system due to a variety of physical processes which act to modify cometary surfaces and interiors. Possible structural and/or internal processes include: collisional accretion, disruption, and reassembly during formation; internal heating by long and short-lived radionuclides; amorphous to crystalline phase transitions, and thermal stresses. Identified surface modification processes include: irradiation by galactic cosmic rays, solar protons, UV photons, and the Sun's T Tauri stage mass outflow; heating by passing stars and nearby supernovae; gardening by debris impacts; the accretion of interstellar dust and gas and accompanying erosion by hypervelocity dust impacts and sputtering; and solar heating with accompanying crust formation. These modification processes must be taken into account in both the planning and the interpretation of the results of a Comet Nucleus Sample Return Mission. Sampling of nuclei should be done at as great a depth below the surface crust as technically feasible, and at vents or fissures leading to exposed volatiles at depth. Samples of the expected cometary crust and near-surface layers also need to be returned for analysis to achieve a better understanding of the effects of these physical processes. We stress that comets are still likely less modified dm any other solar system bodies, but the degree of modification can vary greatly from one comet to the next.
Weissman, Paul R.↗
Heating during solar nebula formation and Mg isotopic fractionation in precursor grains of CAIs and chondrules
In some Ca-Al-rich inclusion (CAI) grains, mass-dependent isotopic fractionations of Mg, Si, and O are observed and large Mg isotopic fractionation is interpreted to have been produced by cosmochemical processes such as evaporation and condensation. Mass-dependent Mg isotopic fractionation was found in olivine chondrules of Allende meteorites. Presented is an approximate formula for the temperature of the solar nebula that depends on heliocentric distance and the initial gas distribution. Shock heating during solar nebula formation can cause evaporative fractionation within interstellar grains involved in a gas at the inner zone (a less than 3 AU) of the disk. Alternatively collision of late-accreting gas blobs might cause similar heating if Sigma(sub s) and Sigma are large enough. Since the grain size is small, the solid/gas mass ratio is low and solar (low P(sub O2)), and the ambient gas pressure is low, this heating event could not produce chondrules themselves. Chondrule formation should proceed around the disk midplane after dust grains would grow and sediment to increase the solid/gas ratio there. The heating source there is uncertain, but transient rapid accretion through the disk could release a large amount of heat, which would be observed as FU Orionis events.
Sasaki, S.↗
Hubbard-corrected oxide formation enthalpies without adjustable parameters
A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of d-electron localization in oxides are treated within the DFT+U approach with site-dependent, first-principles Hubbard U-parameters obtained from linear response theory, and delocalized states in the metallic phases are treated without Hubbard corrections. Comparison of relative stabilities of these differently treated phases is enabled by a local d-electron density matrix-dependent model, which was found by genetic programming against experimental reference formation enthalpies. This mathematically simple model does not explicitly depend on the Hubbard-corrected ionic species and is shown to reproduce the heats of formation of the Mott insulators Ca 2 RuO 4 and Y 2 Ru 2 O 7 within ~3% of experimental results, where the experimental training data did not contain Ru oxides. This newly developed method thus absolves from the need for element-specific corrections fitted to experiments in existing Hubbard-corrected approaches to the prediction of reaction energies of transition metal oxides and metals. The absence of fitting parameters opens up here the possibility to predict relative thermodynamic stabilities and reaction energies involving d-states of varying degree of localization at transition metal oxide interfaces and defects, where site-dependent U-parameters will be particularly important and devising a fitting scheme against experimental data with predictive power would be exceedingly difficult.
transition metal oxides↗
Evaluation of Formate Salt PCM’s for Latent Heat Thermal Energy Storage
This work examines formate salts as potential phase change materials (PCMs) for middle-high temperature (≤250 °C) latent heat thermal energy storage applications. The thermophysical properties of three formate salts were characterized: pure sodium formate and binary blends of sodium/potassium formate and sodium/calcium formate. The stability of formate PCM’s was evaluated by thermal cycling using differential scanning calorimetry where sodium formate and sodium/potassium formate appeared stable over 600 cycles, while sodium/calcium formate exhibited a monotonic decrease in heat of fusion over the test period. A longer test with sodium formate led to gas release and decomposition of the salt. FTIR analysis of the PCM showed degradation of formate to oxalate. T-history experiments with 50-g PCM quantities demonstrated a bulk supercooling of only 2–3 °C for these salts. Thermal conductivity enhancement of over 700% was achieved by embedding aluminum in the solid PCM. Finally, mild carbon steel was immersed in molten sodium formate for up to 2000 h. Sodium formate was found to be non-corrosive, as calculated by mass loss and confirmed by cross-sectional high-resolution microscopy. FTIR analysis of the PCM after 2000 h shows oxidation at the free surface, while the bulk PCM remained unchanged, further indicating a need to protect the formate from atmospheric exposure when used as a PCM.phase change materials; formate salts; latent heat thermal energy storage; thermal cycling; supercooling; thermal conductivity enhancement; corrosion
25 ENERGY STORAGE↗
Warm water mass formation
Seasonal heat storage, massive upwelling, and cold water advection are shown by a thermodynamic model of the interacting atmospheric and oceanic mixed layers.
Csanady, G. T.↗
Analysis of Geothermal Resources in Three Texas Counties
This project updates the geothermal resources beneath our oil and gas fields, as part of the research for the Texas GEO project. This report "Analysis of Geothermal Resources in Three Texas Counties" (October 2020) improves on previous mapping of the Texas resources for the counties of Crockett (West Texas), Jackson (central Gulf Coast) and Webb (South Texas). Through additional bottom-hole temperatures (BHT), the number of well sites increased from 532 to 5,410 in total for these counties. The improved methodology to calculate formation temperatures from 3.5 km (11,500 ft) to 10 km (32,800 ft) includes thermal conductivity values more closely related to the actual county geological formations, incorporated radiogenic heat production of formations, and the related mapped depth to basement. The results show deep temperatures as hotter than previously calculated, with temperatures of 150 degrees Celcius possible for Webb County between depths of 2.6 - 5.1 km, Jackson County between depths 3.0 - 5.4 km, and Crockett County between depths of 2.7 - 8.0 km.
10 km↗
A study of the structure and properties of certain aluminides
Experimental data are presented on the structure and heat resistance of the aluminides ZrAl3, Fe2Al5 and Co2Al9, considering sp. wt., type of combination, and resistance to oxidation at high temperatures. Co2Al9 possesses a relatively high heat of formation, attributed to its high heat resistance characteristics.
Drits, M. Y.↗
Thermodynamics of the Metal Carbonates and Bicarbonates of Mn, Co, Ni, Cu, and Zn Relevant to Mineral Energetics
The gas phase heats of formation of ground-state MCO 3 , M(HCO 3 ) 2 , and M(HCO 3 )(OH), where M = Mn, Co, Ni, Cu, and Zn, have been predicted using the correlated molecular orbital theory at the CCSD(T) level extrapolated to the complete basis set limit using the Feller–Peterson–Dixon (FPD) approach. Cohesive energies of the carbonates were predicted based on the calculated gas phase and experimental solid heats of formation. Coulombic dissociation energies (CDEs) between metal cations and anions show a near-linear correlation with Shannon metal cation atomic radii, yet no correlation is found with the hardness of these cations. The total reaction dissociation energies (TRDEs) of transition metals are higher than their CDEs for the di-bicarbonates, in contrast to those for Mg and Ca based on our prior work. In addition to differences in the energies needed to prepare the transition metal dications, electron donation from the ligands to the 3d orbitals of open-shell transition metal dications from lone pairs of adjacent O atoms also plays a role. No electron donation from the ligands to the fully occupied 3d orbitals of Zn and Cd was found. Decomposition energies for generating MO, CO 2 , and/or H 2 O were calculated. Gas phase metal exchange energies only partially correlate with the electrochemical series for M(s) → M 2+( aq). The FPD heats of formation were used to benchmark a range of density functional theory exchange–correlation functionals, including those commonly used in solid-state mineral calculations. None of the functionals provided chemical accuracy agreement (±1 kcal/mol) with the FPD results. So, the best agreement with the FPD results is predicted for the $\tau$-HCTH functional with an average unsigned error of 8.3 kcal/mol.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions
A new detailed chemical kinetic mechanism is presented for small fluorinated hydrocarbons. Ab initio electronic structure theory is used to provide heats of formation with subchemical accuracy. The ANL0 method is extended to include fluorine. The resulting heats of formation at 0 K are in excellent agreement with 36 benchmark species in the Active Thermochemical Tables, with a mean error of μ = –0.02 kJ/mol and a standard deviation of σ = 0.91 kJ/mol. The thermophysical properties for 92 small-molecule H/C/O/F species are computed. The rate coefficients for 40+ H-abstraction reactions involving H, O, F, OH, OF, HO 2 , and various methyl radicals with CH 4 , CH 3 F, CH 2 F 2 , CHF 3 , CH 2 O, and CHFO are discussed. Here, the computed rate constants are in excellent agreement with the available literature. Additionally, 30+ rate constants are provided for F abstraction, which are several orders of magnitude smaller than H abstraction. The thermophysical properties and rate constants are provided in a mechanism. This mechanism is the first in a series of theory-based investigations into the thermal destruction of per- and polyfluorinated species.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Formation of the lunar crust - An electrical source of heating
A model for formation of the lunar crust based on heating by electrical induction is explored, while adherence is maintained to certain constraints associated with existing models of the solar system. The heating mechanism is based on eddy current induction from disordered magnetic fields swept outwards by an intense (T Tauri-like) plasma flow from the sun. The electrical theory is an alternative to intense short-period accretion as a source of heat for the evolution of lunar maria and highlands, provided that long-lived radioactives are not swept to the surface from too large a melt volume during the initial thermal episode. This formation of the lunar highlands does not intrinsically require rapid accretion, nor on this basis is the time of formation of the planets generally restricted to a very short time. The threshold temperature for eddy current heating is attained by either a solar nebula at 300-400 C during formation of the moon or a very low energy long-period accumulation of the moon, both leading to melting in ten to the fifth to ten to the seventh power years.
Sonett, C. P.↗
Tube entrance heat transfer with deposit formation
A two-peak wall temperature profile was observed while flowing a kerosene-type gas turbine fuel through a direct-resistance heated tube at an entrance Reynolds number of about 1500. The downstream peak gradually diminished as deposits formed inside the tube, and only one peak remained after seven hours. The observation is explained qualitatively on the basis of analytical and experimental results reported in the literature. It is shown that the temperature profile can be divided into five regions: development of the thermal boundary layer, appearance of the secondary flows, fully developed thermal boundary layer, transition to turbulent flow, and turbulent flow. Deposits increase the tube roughness and reduce the length required for laminar-turbulent transition.
Szetela, E. J.↗
A calorimetric determination of the enthalpy of formation and a description of the defect structure of the ordered beta-phase /Ni, Cu/ /1-x/ Al/x/
In order to describe thermodynamically the defect structure of an ordered B-Hume-Rothery phase, the heat of formation of (Ni,Cu)(1-x)Al(x) was measured at 1100 K as a function of concentration in the range x (sub Al) = 0.4 and 0.55 for three substitution rations x (sub Ni)/x (sub Cu) = infinity; 11; 5. The heat of formation of the NiAl beta-phase is strongly negative. For the stoichiometric composition it is -72.2 kJ/g-atom. On both the nickel-rich side and the aluminum-rich side the magnitude of the enthalpy of formation decreases linearly with concentration. Substitution of nickel for copper decreases the magnitude of the enthalpy of formation over the entire homogeneity range for the phase (Ni,Cu)(1-x)Al(x). The curve for the enthalpy of formation as well as the literature values for the chemical potential of aluminum are described with great accuracy by the disorder model of Wagner-Schottky.
Henig, E. T.↗
Theoretical Calculation of Jet Fuel Thermochemistry: Tetrahydrodicylopentadiene (JP10) Thermochemistry Using the CBS-QB3 and G3(MP2)//B3LYP Methods - 1
High-level ab initio calculations have been performed on the exo and endo isomers of gas-phase tetrahydrodicyclopentadiene (THDCPD), a principal component of the jet fuel JP10, using the Gaussian Gx and Gx(MPx) composite methods, as well as the CBS-QB3 method, and using a variety of isodesmic and homodesmotic reaction schemes. The impetus for this work is to help resolve large discrepancies existing between literature measurements of the formation enthalpy Delta (sub f)H deg (298) for exo-THDCPD. We find that use of the isodesmic bond separation reaction C10H16 + 14CH4 yields 12C2H6 yields results for the exo isomer (JP10) in between the two experimentally accepted values, for the composite methods G3(MP2), G3(MP2)//B3LYP, and CBS-QB3. Application of this same isodesmic bond separation scheme to gas-phase adamantane yields a value for Delta (sub f)H deg (298) within 5 kJ/mol of experiment. Isodesmic bond separation calculations for the endo isomer give a heat of formation in excellent agreement with the experimental measurement. Combining our calculated values for the gas-phase heat of formation with recent measurements of the heat of vaporization yields recommended values for Delta (sub f)H deg (298)liq of -126.4 and -114.7 kJ/mol for the exo and endo isomers, respectively.
Zehe, Michael J.↗
Equivalent crystal theory of alloys
Equivalent Crystal Theory (ECT) is a new, semi-empirical approach to calculating the energetics of a solid with defects. The theory has successfully reproduced surface energies in metals and semiconductors. The theory of binary alloys to date, both with first-principles and semi-empirical models, has not been very successful in predicting the energetics of alloys. This procedure is used to predict the heats of formation, cohesive energy, and lattice parameter of binary alloys of Cu, Ni, Al, Ag, Au, Pd, and Pt as functions of composition. The procedure accurately reproduces the heats of formation versus composition curves for a variety of binary alloys. The results are then compared with other approaches such as the embedded atom and lattice parameters of alloys from pure metal properties more accurately than Vegard's law is presented.
Bozzolo, Guillermo↗