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Results for “Mixing thermodynamics”

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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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Thermodynamic and transport properties of air/water mixtures

Subroutine WETAIR calculates properties at nearly 1,500 K and 4,500 atmospheres. Necessary inputs are assigned values of combinations of density, pressure, temperature, and entropy. Interpolation of property tables obtains dry air and water (steam) properties, and simple mixing laws calculate properties of air/water mixture. WETAIR is used to test gas turbine engines and components operating in relatively humid air. Program is written in SFTRAN and FORTRAN.

Fessler, T. E.↗
DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.'s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U parameter for the 5f electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl3) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evaluation of the CAM6 Climate Model Using Cloud Observations at McMurdo Station, Antarctica

A comparative analysis between observational data from McMurdo Station, Antarctica and the Community Atmosphere Model version 6 (CAM6) simulation is performed focusing on cloud characteristics and their thermodynamic conditions. Ka-band Zenith Radar (KAZR) and High Spectral Resolution Lidar (HSRL) retrievals are used as the basis of cloud fraction and cloud phase identifications. Radiosondes released at 12-hour increments provide atmospheric profiles for evaluating the simulated thermodynamic conditions. Our findings show that the CAM6 simulation consistently overestimates (underestimates) cloud fraction above (below) 3 km in four seasons of a year. Normalized by total in-cloud samples, ice and mixed phase occurrence frequencies are underestimated and liquid phase frequency is overestimated by the model at cloud fractions above 0.6, while at cloud fractions below 0.6 ice phase frequency is overestimated and liquid-containing phase frequency is underestimated by the model. The cloud fraction biases are closely associated with concurrent biases in relative humidity (RH), i.e., high (low) RH biases above (below) 2 km. Frequencies of correctly simulating ice and liquid-containing phase increase when the absolute biases of RH decrease. Cloud fraction biases also show a positive correlation with RH biases. Water vapor mixing ratio biases are the primary contributor to RH biases, and hence, likely a key factor controlling the cloud biases. Finally, this diagnosis of the evident shortfalls of representations of cloud characteristics in CAM6 simulation at McMurdo Station brings new insight in improving the governing model physics therein.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Charge state distributions in dense plasmas

Charge state distributions in hot, dense plasmas are a key ingredient in the calculation of spectral quantities like the opacity. However, they are challenging to calculate, as models like Saha–Boltzmann become unreliable for dense, quantum plasmas. Here, we present a new variational model for the charge state distribution, along with a simple model for the energy of the configurations that includes the orbital relaxation effect. Comparison with other methods reveals generally good agreement with average atom-based calculations, the breakdown of the Saha–Boltzmann method, and mixed agreement with a chemical model. We conclude that the new model gives a relatively inexpensive, but reasonably high fidelity method of calculating the charge state distribution in hot dense plasmas, in local thermodynamic equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations: A comparative study with three dispersion models

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl 3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.’s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U param eter for the 5$f$ electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl 3 ) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2003

Modeling, Simulation and Control of a Propellant Mixer

This paper addresses some modeling and control issues for a mixing chamber used in rocket engine testing at NASA Stennis Space Center. The mixer must combine high pressure liquid hydrogen (LH2) and gaseous hydrogen (GH2) to produce and output flow that meets certain thermodynamic properties before it is fed into a test article. More precisely, this paper considers that the quantities to be tracked and/or regulated are mixer internal pressure, exit mass flow, and exit temperature. The available control inputs are given by three value positions, namely those of the GH2, LH2 and exit valves. The mixer is modelled by a system of two nonlinear ordinary differential equations having density and internal energy as states. The model must be simple enough to lend itself to subsequent feedback controller design, yet its accuracy must be tested against real data. For this reason, the model includes function calls to thermodynamic property data. Some structural properties of the resulting model that pertain to controller design, such as controllability and uniqueness of the equilibrium point are shown to hold. Validation of the model against real data is also provided. As a first control approach, a small-signal (linear) model is developed based on the nonlinear model and simulated as well. Pulse disturbances are introduced to the valve positions and the quality of the linear model is ascertained by comparing its behavior against the nonlinear model simulations. Valve control strategies that simulate an operator-in-the-loop scenario are then explored demonstrating the need for automatic feedback control. Classical optimal single-output and multi-output Proportional/Integral controllers are designed based on the linear model and applied to the nonlinear model with excellent results to track simultaneous, constant setpoint changes in desired exit flow, exit temperature, and mixer pressure, as well as to reject unmeasurable but bounded additive step perturbations in the valve positions. A feedback linearization controller is designed and used to achieve tracking and regulation of the outputs over an extended range of the variables of interest.

Richter, Hanz↗
NASA NTRS2009

Crystallographic Oxide Phase Identification of Char Deposits Obtained from Space Shuttle Columbia Window Debris

Analyzing the remains of Space Shuttle Columbia has proven technically beneficial years after the vehicle breakup. This investigation focused on charred deposits on fragments of Columbia overhead windowpanes. Results were unexpected relative to the engineering understanding of material performance in a reentry environment. The TEM analysis demonstrated that the oxides of aluminum and titanium mixed with silicon oxides to preserve a history of thermal conditions to which portions of the vehicle were exposed. The presence of Ti during the beginning of the deposition process, along with the thermodynamic phase precipitation upon cool down, indicate that temperatures well above the Ti melt point were experienced. The stratified observations implied that additional exothermic reaction, expectedly metal combustion of a Ti structure, had to be present for oxide formation. Results are significant for aerospace vehicles where thermal protection system (TPS) breaches cause substructures to be in direct path with the reentry plasma. 1

Olivas, J. D.↗
NASA NTRS2022

Energetics of Reactions between Ceramic Coating Materials and their Binary Oxide Components with Silicate Melts

This paper summarizes our previous and current studies of using high-temperature calorimetry to investigate the energetics of reactions of ceramic coating materials (e.g., yttrium disilicate and 7-wt% yttria-stabilized zirconia) and their binary oxide components with silicate melts in the CaO–MgO–Al 2 O 3 –SiO 2 (CMAS) system. Such interactions are found to become stronger (more exothermic) with increasing difference in acid–base character between these materials and the melt. Our results suggest that the reactivity between the coating materials and the melt increases with decreasing thermodynamic stability (less exothermic enthalpy of formation from oxide components) of the coating material. They also suggest that ceramic coating materials made from binary oxides that have less exothermic enthalpies of solution and mixing are less susceptible to CMAS melt corrosion when in contact with an acidic, relatively polymerized, melt rich in SiO 2 . Thus, we propose that new coating material formulation and CMAS melt corrosion mitigation strategies should be optimized based on the energetic contributions of their binary oxide components.

CMAS↗
DOE OSTI2022

Atomic Mixing of Initially Separated Mixtures

We consider the atomic mixing of two materials, initially separated in space, at fixed temperature– pressure conditions [T, p], and zero mass-mean velocity. Each material is composed of a specified set of atomic species whose density corresponds to the specieswise real Equation of State (EOS) $\tilde{&#961}$ i [T, p]. Because there are no spatial gradients in the mean [T, p] state, the only mechanism for mixing is a specieswise nonequilibrium thermal velocity distribution. The recipe for nonequilibrium species mass fluxes is taken directly from Hirschfelder, Curtiss, and Bird, who express the diffusion velocities in terms of gradients in the molar concentrations and pairwise coefficients of diffusion. EOS data from the SESAME library is used for all species. Data for the specieswise self diffusion coefficients is adopted from the Orbital Free Molecular Dynamics (OFMD) simulations of Ticknor et al.; the so-called Darken approximation is used to express the mutual diffusion coefficients of a mixture in the manner used by White et al. A one-dimensional spatial domain is used; with the left half occupied by one multispecies material and the right half occupied by the other, and with zero–gradient boundary conditions at the ends of the domain. Hence the total mass in the domain is a constant. At time t = 0 the materials are separated. Accordingly, spatial gradients at the separation point are infinite and the species fluxes are also infinite. As t → $\textbf{∞}$ the spatial gradients approach zero and a uniform set of species concentrations is obtained; at this point the system is said to be at “thermodynamic equilibrium.” Analytic solution of the problem is not possible in general due to the nonlinear concentration dependence of the species fluxes. Hence we utilize the numerical solution apparatus in Mathematica for obtaining accurate time-dependent solutions for the mixing of various initial species masses for conditions of interest in laser-driven Inertial Confinement Fusion. Concentration profiles and the speed of propagation of the mixing fronts are discussed in light of the nonlinearity of the problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Self-healing Growth of LaNiO 3 on a Mixed-Terminated Perovskite Surface

Developing atomic-scale synthesis control is a prerequisite for understanding and engineering the exotic physics inherent to transition-metal oxide heterostructures. Thus, far, however, the number of materials systems explored has been extremely limited, particularly with regard to the crystalline substrate, which is routinely SrTiO 3 . Here, we investigate the growth of a rare-earth nickelate-LaNiO 3 -on (LaAlO 3 )(Sr 2 AlTaO 6 ) (LSAT) (001) by oxide molecular beam epitaxy (MBE). Whereas the LSAT substrates are smooth, they do not exhibit the single surface termination usually assumed necessary for control over the interface structure. Performing both nonresonant and resonant anomalous in situ synchrotron surface X-ray scattering during MBE growth, we show that reproducible heterostructures can be achieved regardless of both the mixed surface termination and the layer-by-layer deposition sequence. The rearrangement of the layers occurs dynamically during growth, resulting in the fabrication of high-quality LaNiO 3 /LSAT heterostructures with a sharp and consistent interfacial structure. This is due to the thermodynamics of the deposition window as well as the nature of the chemical species at interfaces-here, the flexible charge state of nickel at the oxide surface. This has important implications regarding the use of a wider variety of substrates for fundamental studies on complex oxide synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Application of Scalar Filtered Density Function to Turbulent Flows Under Supercritical Condition

Abstract The scalar filtered density function (FDF) methodology is extended and employed for large eddy simulation (LES) of turbulent flows under supercritical condition. To describe real fluid behavior, the extended methodology incorporates the generalized heat and mass diffusion models along with real fluid thermodynamic relations which are derived using the cubic Peng–Robinson equation of state. These models are implemented within the stochastic differential equations comprising the scalar FDF transport. Simulations are conducted of a temporally developing mixing layer under supercritical condition and the results are assessed by comparing with data generated by direct numerical simulation (DNS) of the same layer. The consistency of the proposed FDF methodology is assessed. The LES-FDF predictions are shown to agree favorably with the DNS data and exhibit several key features pertaining to supercritical turbulent flows.

Energy & Fuels↗
NASA NTRS1989

Injectant mole-fraction imaging in compressible mixing flows using planar laser-induced iodine fluorescence

A technique is described for imaging the injectant mole-fraction distribution in nonreacting compressible mixing flow fields. Planar fluorescence from iodine, seeded into air, is induced by a broadband argon-ion laser and collected using an intensified charge-injection-device array camera. The technique eliminates the thermodynamic dependence of the iodine fluorescence in the compressible flow field by taking the ratio of two images collected with identical thermodynamic flow conditions but different iodine seeding conditions.

Hartfield, Roy J., Jr.↗
NASA NTRS1994

Equilibrium structure of solar magnetic flux tubes: Energy transport with multistream radiative transfer

We examine the equilibrium structure of vertical intense magnetic flux tubes on the Sun. Assuming cylindrical geometry, we solve the magnetohydrostatic equations in the thin flux-tube approximation, allowing for energy transport by radiation and convection. The radiative transfer equation is solved in the six-stream approximation, assuming gray opacity and local thermodynamic equilibrium. This constitutes a significant improvement over a previous study, in which the transfer was solved using the multidimensional generalization of the Eddington approximation. Convection in the flux tube is treated using mixing-length theory, with an additional parameter alpha, characterizing the suppression of convective energy transport in the tube by the strong magnetic field. The equations are solved using the method of partial linearization. We present results for tubes with different values of the magnetic field strength and radius at a fixed depth in the atmosphere. In general, we find that, at equal geometric heights, the temperature on the tube axis, compared to the ambient medium, is higher in the photosphere and lower in the convection zone, with the difference becoming larger for thicker tubes. At equal optical depths the tubes are generally hotter than their surroundings. The results are comparatively insensitive to alpha but depend upon whether radiative and convective energy transport operate simultaneously or in separate layers. A comparison of our results with semiempirical models shows that the temperature and intensity contrast are in broad agreement. However, the field strengths of the flux-tube models are somewhat lower than the values inferred from observations.

Hasan, S. S.↗
NASA NTRS2000

Methanogenesis, Mesospheric Clouds, and Global Habitability

Hyperthermophilic methanogens can exist in a deep hot biosphere up to 110 C, or 10 km deep. Methane (CH4) itself is thermodynamically stable to depths of 300 km. Geologic (microbial plus abiogenic thermal) methane is transported upward, attested to by its association with helium, to form petroleum pools. Near or at the surface, geologic CH4 mixes with other natural and with anthropogenic CH4 yielding annual emissions into the atmosphere of 500 Tg, of which 200 Tg are natural and 300 Tg are man-made. The atmospheric lifetime of CH4, a greenhouse gas 20 times more effective than CO2 in raising global temperatures, is approximately 10 years. It is removed from the atmosphere mainly by reactions with hydroxyl radical (OH) to form CO2, but also by dry soil and by conversion to H2O in the stratosphere and middle atmosphere. A sudden rise in atmospheric temperatures by 9-12 C some 55 million years ago has been explained by the release in a few thousand years of three trillion tons of CH4 out of 15 trillion tons that had formed beneath the sea floor. What prevented this CH4-induced greenhouse effect from running away? An analog to the CH4-burp of 55 million years ago is the CH4-doubling over the past century which resulted in a increase in upper level H2O from 4.3 ppmv to 6 ppmv. This 30% increase in H2O vapor yielded a tenfold increase in brightness of polar mesospheric clouds because of a strong dependence of the ice particle nucleation rate on the water saturation ratios. Models show that at a given temperature the optical depth of mesospheric clouds scales as [H2O]beta with beta varying between 4 and 8. Radiative transfer tools applied to mesospheric particles suggest that an optical depth of approximately one, or 1000 times the current mesospheric cloud optical depth, would result in tropospheric cooling of about 10 K. Assuming beta=6, a thousandfold increase in optical thickness would require a three-fold increase of H2O, or a 20-fold increase of CH4. At the current rate of anthropogenic emissions this is expected to occur within the next 1000 years. This timescale is also commensurate with what has been assumed for the CH4- burp 55 million years ago.

Pueschel, Rudolf F.↗
DOE OSTI2022

Effect of disorder on thermodynamic instability of binary Rare-earth – Nickel – Palladium compounds

In this work, we have investigated the thermodynamic stability of disordered rare-earth phases SmX 2 and Sm 10 X 21 (X=Ni, Pd) using machine-learning based analytical descriptor and first-principles density functional theory methods. The absence of Laves phase compounds in R-Pd binary systems is a longstanding problem of rare earth science: even though Ni and Pd belong to the same group of the periodic table and have similar electronic structure, the Pd compound crystallizes in a monoclinic (C2/m) phase with 10:21 stoichiometry, i.e., Sm 10 Pd 21 , while the Ni compound adopts a cubic Laves phase (MgCu 2 ) structure. To understand this contrasting phase stability, we performed thermodynamic convex hull analysis of Sm x Ni 1-x and Sm x Pd 1-x binary systems, which is experimentally validated using powder X-ray diffraction (PXRD) analyzes of polycrystalline Sm(Ni x Pd 1-x ) 2 samples with x=0, 0.5, and 1. A detailed electronic-structure (band-structure, charge density, and Fermi-surface) analysis of the differences between SmNi 2 /SmPd 2 and Sm 10 Ni 21 /Sm 10 Pd 21 compounds provides the quantum mechanical origin of the unfavorable mixing of Pd with Ni in cubic Laves phase. We show that the stability of Sm-Pd in 10:21 stoichiometry arises from improved intra-/inter-layer 5d-4d bonding compared to the 1:2 stoichiometry. Our work emphasizes the importance of ab-initio methods and computationally inexpensive analytical descriptors for the detailed analysis of thermodynamic and electronic properties of hard-to-prepare rare-earth compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dispatch optimization of a concentrating solar power system under uncertain solar irradiance and energy prices

The integration of thermal energy storage into a concentrating solar power system allows for mitigating some of the risk associated with uncertain solar irradiance and uncertain energy prices. We solve a 48 h dispatch optimization model with continually updated conditional point forecasts of both direct normal irradiance (DNI) and electricity prices with a rolling-horizon scheme at hourly resolution over the course of a year. Joint, conditional forecasts for DNI and prices are formed using an autoregressive moving-average time series model with exogenous weather predictors. We guide dispatch using a mixed-integer programming model, but in order to evaluate performance we use the System Advisor Model (SAM) of the National Renewable Energy Laboratory. SAM is a techno-economic simulation model that accounts for plant thermodynamics with higher fidelity. Our conditional DNI forecasts improve annual revenue by 4%–12% over using historical forecasts based on data from previous years. Conditional price forecasts improve annual revenue by 6%–19% in the real-time market over analogous historical forecasts. Updating these forecasts every six hours, rather than every 24 h, further improves annual revenue by 5%–6%. Here, we also investigate a method that values terminal inventory in our dispatch optimization model, again when used in a rolling-horizon scheme.

14 SOLAR ENERGY↗
DOE OSTI2022

Liquid and Gamma-BCC Phase Equilibria in the Uranium-Niobium System: A Simple Thermodynamic Model for Phase Diagram and Other Predictions

A simple thermodynamic model for the uranium-niobium (U-Nb) system was created using a Calphad-type approach, circa 2002. Only the liquid and gamma-BCC phases were modeled, with their subregular solution mixing terms optimized by trial and error. The custom (user-defined) database file (.tdb) and experimental data file (.exp) are listed, both of which are compatible with Thermo-Calc software. This model is used to calculate the solidus, liquidus, miscibility gap on the U-Nb phase diagram and also the enthalpy of melting in the U-6Nb alloy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗