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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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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Hypervelocity impact heating of porous aluminum

Estimates of the thermal energy and other properties of the postshock condition are obtained for porous aluminum targets impacted by iron or aluminum projectiles, in the shock pressure range between about 0.4 and 8 Mbar. The starting point is the determination of a distinct Hugoniot equation for each value of porosity, from available experimental data. Rankine-Hugoniot equations and a Mie-Gruneisen equation of state supply the relations necessary for finding the thermodynamic properties of adiabatically relaxed materials. The results are of interest in such fields as ablation studies, meteoritics, and lunar topography.

Rehfuss, D. E.↗
NASA NTRS1977

A study of the optimization method used in the NAVY/NASA gas turbine engine computer code

Sources of numerical noise affecting the convergence properties of the Powell's Principal Axis Method of Optimization in the NAVY/NASA gas turbine engine computer code were investigated. The principal noise source discovered resulted from loose input tolerances used in terminating iterations performed in subroutine CALCFX to satisfy specified control functions. A minor source of noise was found to be introduced by an insufficient number of digits in stored coefficients used by subroutine THERM in polynomial expressions of thermodynamic properties. Tabular results of several computer runs are presented to show the effects on program performance of selective corrective actions taken to reduce noise.

Horsewood, J. L.↗
NASA NTRS2015

Design of an Object-Oriented Turbomachinery Analysis Code: Initial Results

Performance prediction of turbomachines is a significant part of aircraft propulsion design. In the conceptual design stage, there is an important need to quantify compressor and turbine aerodynamic performance and develop initial geometry parameters at the 2-D level prior to more extensive Computational Fluid Dynamics (CFD) analyses. The Object-oriented Turbomachinery Analysis Code (OTAC) is being developed to perform 2-D meridional flowthrough analysis of turbomachines using an implicit formulation of the governing equations to solve for the conditions at the exit of each blade row. OTAC is designed to perform meanline or streamline calculations; for streamline analyses simple radial equilibrium is used as a governing equation to solve for spanwise property variations. While the goal for OTAC is to allow simulation of physical effects and architectural features unavailable in other existing codes, it must first prove capable of performing calculations for conventional turbomachines.OTAC is being developed using the interpreted language features available in the Numerical Propulsion System Simulation (NPSS) code described by Claus et al (1991). Using the NPSS framework came with several distinct advantages, including access to the pre-existing NPSS thermodynamic property packages and the NPSS Newton-Raphson solver. The remaining objects necessary for OTAC were written in the NPSS framework interpreted language. These new objects form the core of OTAC and are the BladeRow, BladeSegment, TransitionSection, Expander, Reducer, and OTACstart Elements. The BladeRow and BladeSegment consumed the initial bulk of the development effort and required determining the equations applicable to flow through turbomachinery blade rows given specific assumptions about the nature of that flow. Once these objects were completed, OTAC was tested and found to agree with existing solutions from other codes; these tests included various meanline and streamline comparisons of axial compressors and turbines at design and off-design conditions.

compressors↗
NASA NTRS2015

Design of an Object-Oriented Turbomachinery Analysis Code: Initial Results

Performance prediction of turbomachines is a significant part of aircraft propulsion design. In the conceptual design stage, there is an important need to quantify compressor and turbine aerodynamic performance and develop initial geometry parameters at the 2-D level prior to more extensive Computational Fluid Dynamics (CFD) analyses. The Object-oriented Turbomachinery Analysis Code (OTAC) is being developed to perform 2-D meridional flowthrough analysis of turbomachines using an implicit formulation of the governing equations to solve for the conditions at the exit of each blade row. OTAC is designed to perform meanline or streamline calculations; for streamline analyses simple radial equilibrium is used as a governing equation to solve for spanwise property variations. While the goal for OTAC is to allow simulation of physical effects and architectural features unavailable in other existing codes, it must first prove capable of performing calculations for conventional turbomachines. OTAC is being developed using the interpreted language features available in the Numerical Propulsion System Simulation (NPSS) code described by Claus et al (1991). Using the NPSS framework came with several distinct advantages, including access to the pre-existing NPSS thermodynamic property packages and the NPSS Newton-Raphson solver. The remaining objects necessary for OTAC were written in the NPSS framework interpreted language. These new objects form the core of OTAC and are the BladeRow, BladeSegment, TransitionSection, Expander, Reducer, and OTACstart Elements. The BladeRow and BladeSegment consumed the initial bulk of the development effort and required determining the equations applicable to flow through turbomachinery blade rows given specific assumptions about the nature of that flow. Once these objects were completed, OTAC was tested and found to agree with existing solutions from other codes; these tests included various meanline and streamline comparisons of axial compressors and turbines at design and off-design conditions.

object-oriented programming↗
NASA NTRS1981

Models of the earth's core

Combined inferences from seismology, high-pressure experiment and theory, geomagnetism, fluid dynamics, and current views of terrestrial planetary evolution lead to models of the earth's core with five basic properties. These are that core formation was contemporaneous with earth accretion; the core is not in chemical equilibrium with the mantle; the outer core is a fluid iron alloy containing significant quantities of lighter elements and is probably almost adiabatic and compositionally uniform; the more iron-rich inner solid core is a consequence of partial freezing of the outer core, and the energy release from this process sustains the earth's magnetic field; and the thermodynamic properties of the core are well constrained by the application of liquid-state theory to seismic and labroatory data.

Stevenson, D. J.↗
DOE OSTI2025

Smaller and faster: a review of conventional and nanocalorimetry techniques for determining thermophysical properties of nuclear materials

Thermal analysis of nuclear materials is critical for the advancement of nuclear technology. The heat effects associated with heat capacity, phase transformation, and radiation damage can be measured with conventional calorimeters. However, conventional calorimetric techniques are often restricted in terms of heating rate and sample mass, especially when studying the limited amounts of materials subject to extreme conditions. In this review, we summarize conventional calorimetric studies of critical thermophysical and thermochemical properties of pure actinide metals (U, Np, Am, Pu), fast reactor metallic fuel alloy systems (U–Zr, U–Pu–Zr, Pu–U, Pu–Zr), and actinide oxides that are primary constituents or transmutation products in light water reactor fuel rods (U–O, Np–O, Am–O, Pu–O, Pu–U–O). Adiabatic and drop calorimetry have been the primary techniques used for these studies, however the development of fast scanning calorimetry using micro-electro-mechanical-based systems allows determination of thermodynamic properties from smaller sample masses. We report recent investigations that leverage the fast heating rates of nanocalorimetry by itself or combined with other characterization techniques. Furthermore, we then discuss opportunities for nanocalorimetry to provide solutions to some of the technical challenges inherent in thermal analysis of nuclear materials, namely a reduction in sample activity, emulating heating transients, investigation of phase evolution in irradiated samples, and characterization of radiation damage evolution. Nanocalorimetry has the potential to significantly advance the understanding of thermophysical properties in nuclear materials and thus accelerate the development of nuclear technology.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1973

Computer program for calculation of thermodynamic and transport properties of complex chemical systems

Program performs calculations such as chemical equilibrium for assigned thermodynamic states, theoretical rocket performance for both equilibrium and frozen compositions during expansion, incident and reflected shock properties, and Chapman-Jouget detonation properties. Features include simplicity of input and storage of all thermodynamic and transport property data on master tape.

Svehla, R. A.↗
DOE OSTI2024

Boron and lithium aqueous thermochemistry to model crud deposition in pressurized water reactors

Here, a comprehensive database of boron and lithium aqueous thermochemistry has been developed for use at elevated temperatures. The Helgeson-Kirkham-Flowers (HKF) formalism provides a framework to describe thermodynamic properties over a broad range of temperatures and pressures. Accuracy at high temperatures is vital to modeling nickel oxide and ferrite fuel deposits that occur in pressurized water nuclear reactors (PWRs). CALPHAD (CALculation of PHAse Diagrams) calculations are performed at PWR crud conditions to predict the stability regions of the solid lithium metaborate (LiBO 2 ) and lithium tetraborate (Li 2 B 4 O 7 ) precipitates. In addition, similar calculations are performed using sodium and potassium instead of lithium in order to assess the thermodynamics associated with preventing the formation of such precipitates. This database contributes to understanding of crud formation and composition and will aid in the prediction of phenomena such as Crud-Induced Power Shifts (CIPS).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Comparing the Thermodynamic Behaviour of Al(1)+ZrO2(s) to Al(1)+Al2O3(s)

In an effort to better determine the thermodynamic properties of Al(g) and Al2O(g). the vapor in equilibrium with Al(l)+ZrO2(s) was compared to the vapor in equilibrium with Al(l)+Al2O3(s) over temperature range 1197-to-1509K. The comparison was made directly by Knudsen effusion-cell mass spectrometry with an instrument configured for a multiple effusion-cell vapor source (multi-cell KEMS). Second law enthalpies of vaporization of Al(g) and Al2O(g) together with activity measurements show that Al(l)+ZrO2(s) is thermodynamically equivalent to Al(l)+Al2O3(s), indicating Al(l) remained pure and Al2O3(s) was present in the ZrO2-cell. Subsequent observation of the Al(l)/ZrO2 and vapor/ZrO2 interfaces revealed a thin Al2O3-layer had formed, separating the ZrO2-cell from Al(l) and Al(g)+Al2O(g), effectively transforming it into an Al2O3 effusion-cell. This behavior agrees with recent observations made for Beta-NiAl(Pt) alloys measured in ZrO2 effusion-cell.

Copland, Evan↗
NASA NTRS1992

Real gas flow parameters for NASA Langley 22-inch Mach 20 helium tunnel

A computational procedure was developed which can be used to determine the flow properties in hypersonic helium wind tunnels in which real gas behavior is significant. In this procedure, a three-coefficient virial equation of state and the assumption of isentropic nozzle flow are employed to determine the tunnel reservoir, nozzle, throat, freestream, and post-normal shock conditions. This method was applied to a range of conditions which encompasses the operational capabilities of the LaRC 22-Inch Mach 20 Helium Tunnel. Results are presented graphically in the form of real gas correction factors which can be applied to perfect gas calculations. Important thermodynamic properties of helium are also plotted versus pressure and temperature. The computational scheme used to determine the real-helium flow parameters was incorporated into a FORTRAN code which is discussed.

Hollis, Brian R.↗
NASA NTRS1994

Linking boundary-layer circulations and surface processes during FIFE89. Part 1: Observational analysis

Surface, aircraft, and satellite observations are analyzed for the 21-day 1989 intensive field campaign of the First ISLSCP Field Experiment (FIFE) to determine the effect of precipitation, vegetation, and soil moisture distributions on the thermal properties of the surface including the heat and moisture fluxes, and the corresponding response in the boundary-layer circulation. Mean and variance properties of the surface variables are first documented at various time and space scales. These calculations are designed to set the stage for Part 2, a modeling study that will focus on how time-space dependent rainfall distribution influences the intensity of the feedback between a vegetated surface and the atmospheric boundary layer. Further analysis shows strongly demarked vegetation and soil moisture gradients extending across the FIFE experimental site that were developed and maintained by the antecedent and ongoing spatial distribution of rainfall over the region. These gradients are shown to have a pronounced influence on the thermodynamic properties of the surface. Furthermore, perturbation surface wind analysis suggests for both short-term steady-state conditions and long-term averaged conditions that the gradient pattern maintained a diurnally oscillating local direct circulation with perturbation vertical velocities of the same order as developing cumulus clouds. Dynamical and scaling considerations suggest that the embedded perturbation circulation is driven by surface heating/cooling gradients and terrain ef fects rather than the manifestation of an inertial oscillation. The implication is that at even relatively small scales (less than 30 km), the differential evolution in vegetation density and soil moisture distribution over a relatively homogenous ecotone can give rise to preferential boundary-layer circulations capable of modifying local-scale horizontal and vertical motions.

Smith, Eric A.↗
DOE OSTI2026

Thermodynamic evaluation and modeling of the CeF 3 -LaF 3 -LiF-NaF system

The thermodynamic properties of the LiF-NaF-CeF 3 -LaF 3 pseudo-quaternary system have been evaluated, and models for the relevant phases have been revised or newly developed. The solid solubility of NaF in LaF 3 and CeF 3 was described in the model based on reported phase-equilibria observations and results from density functional theory calculations. The Gibbs energy functions for the NaCeF 4 and NaLaF 4 phases have been updated with recently reported thermochemical measurements. The Gibbs energy functions and model relations for the LiF-NaF-LaF 3 and LiF-NaF-CeF 3 pseudo-ternary systems were successfully optimized based on thermochemical properties and phase equilibria observations.

CALPHAD↗
DOE OSTI2025

A hybrid calorimetry-simulation model of mixing enthalpy for molten salt

Calorimetric determination of enthalpies of mixing (ΔH mix ) in multicomponent molten salts is often interpreted using empirical models that lack physically meaningful parameters. However, for improving pyrochemical separation of spent nuclear fuel, where lanthanides are major fission products and critical elements, a deeper thermodynamic understanding of the link between excess thermodynamic properties and solvation structure is critically needed. In this work, we implement a hybrid and physics-informed framework, MIVM+Calorimetry+AIMD, which integrates experimentally measured ΔH mix (via high temperature drop calorimetry) with solvation structures from ab initio molecular dynamics (AIMD). This approach is demonstrated using LaCl 3 mixed with eutectic LiCl-KCl (58 mol% – 42 mol%) at 873 K and 1133 K. MIVM-derived parameters enable extrapolation of excess Gibbs energy and La 3+ activity across compositions. In contrast, direct ΔH mix predictions from AIMD and polarizable ion model simulations deviate significantly. By incorporating experimentally benchmarked solvation structures into an interpretable thermodynamic model, the MIVM+Calorimetry+AIMD formalism achieves higher accuracy and generalizable method for studying molten salts, offering a robust path for understanding and optimizing molten salt chemistry relevant to nuclear fuel cycles and separation science.

Goncharov, Vitaliy G. [Washington State Univ., Pul↗
NASA NTRS2001

Thiols in Hydrothermal Solution: Standard Partial Molal Properties and Their Role in the Organic Geochemistry of Hydrothermal Environments

Modern seafloor hydrothermal systems are locations where great varieties of geochemistry occur due to the enormous disequilibrium between vent fluids and seawater. The disequilibrium geochemistry has been hypothesized to include reactions to synthesize organic compounds. Despite the incomplete understanding of the carbon budget in hydrothermal systems, the organic geochemistry of these sites has received little attention. Experimental simulations of these environments, however, indicate that organic compounds may have difficulty forming in a purely aqueous environment. On the other hand, thiols, thioesters and disulfides have been implicated as reaction intermediates between CO or CO2 in experiments of carbon reduction in hydrothermal environments, as well as in a variety of biological processes and other abiotic reactions. The reduction of CO2 to thesis, for example, is observed using the FeS-H2S/FeS2 couple to provide the reducing power. We have used recent advances in theoretical geochemistry to estimate the standard partial moral thermodynamic properties and parameters for the revised Helgeson-Kirkham-Flowers equation of state for aqueous straight-chain alkyl thesis. With these data and parameters we have evaluated the role that organic sulfur compounds may play as reaction intermediates during organic compound synthesis. We conclude that organic sulfur compounds may hold the key to the organic chemistry leading to the origin of life in hydrothermal settings. These results may also explain the presence of sulfur in a number of biomolecules present in ancient thermophilic microorganisms.

Schulte, Mitchell D.↗
NASA NTRS1992

Inertial mode oscillations of Jupiter

The properties of the inertial modes of Jupiter are investigated using several different models for that planet. The inertial modes are rotationally induced oscillation modes for which the kinetic energy generally dominates the potential energy of oscillation. The frequency spectrum of the inertial modes mainly depends on the density stratification of Jupiter and sensitively reflects the existence or nonexistence of density discontinuities in the interior. A particularly interesting consequence of the calculations is that observations of the inertial oscillations of Jupiter may enable us to determine whether or not the dense hydrogen in the envelope of this planet undergoes the plasma phase transition (PPT). This may provide an astrophysical test of current theories of the thermodynamic properties of dense hydrogen. It is also found that the discontinuity modes associated with the PPT have observable amplitdues at the surface. These modes may provide an independent test of the interior structure of Jupiter.

Lee, Umin↗
DOE OSTI2024

Machine-Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

To cope with legacy greenhouse gas emissions and to achieve net-zero emissions by 2050, the U.S. Department of Energy (DOE) is funding efforts to develop direct air capture (DAC), a method for removing CO2 directly from air. Metal organic frameworks (MOFs) have been well studied as DAC sorbent materials due to their tunable structural and compositional properties. Thermodynamic simulations using force fields are often used to provide predictions of a material’s performance in many separations. However, these force fields often make assumptions about bonds and the physics of the adsorption process. A new class of force fields called machine-learned force fields (MLFFs) use machine learning to form quantitative relationships between a material’s chemical structure and the forces and energies predicted by more accurate quantum mechanical calculations, such as dispersion-corrected density functional theory (DFT). In this work, models were developed to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption using MLFFs. These methods were parametrized based on thousands of DFT calculations of CO2 in flexible MOFs and used to predict MOF structural properties as well as CO2 adsorption in several MOFs.

Findley, John↗
DOE OSTI2025

Probing the Effect of Electrode Thermodynamics on Reaction Heterogeneity in Thick Battery Electrodes

Thick electrodes present a viable strategy for enhancing energy density and reducing manufacturing costs of lithium-ion batteries. However, reaction heterogeneity during cycling compromises their rate capability and cycle life. While this nonuniformity is commonly attributed to sluggish charge transport, it is demonstrated here that the thermodynamic properties of the electrode material play an equally critical role. Through combined X-ray fluorescence microscopy and absorption near-edge structure spectroscopy, reaction distributions in LiFePO 4 (LFP) and LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC) thick electrodes with matched porosity and tortuosity are compared. LFP electrodes develop pronounced depth-oriented state-of-charge (SOC) gradients that worsen with increasing discharge rates, whereas NMC maintains much more uniform SOC distributions under such conditions. This difference originates from their distinct SOC dependence of equilibrium potentials and is quantifiable through a dimensionless “reaction uniformity” number. Intriguingly, LFP thick electrodes also exhibit lateral SOC variations that strengthen during slow discharge. In conclusion, the enhanced reaction uniformity in NMC correlates with better active material utilization and slower capacity fade than LFP, highlighting electrode thermodynamics as a key design consideration for thick electrodes.

36 MATERIALS SCIENCE↗