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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Method for estimating the density of high-level nuclear waste glass

A database of over 1100 silicate glass compositions and densities was compiled and used to evaluate the efficacy of an algorithm for estimating the density of silicate glass compositions. We sought to develop a parsimonious algorithm based on the additivity of partial molar volumes of individual oxide components weighted by their mole fraction in a glass composition. Bound molar volumes were used for oxides in which the density of the oxide bound in a glass matrix was previously determined. The bound molar volumes were known for oxides covering 97.5 mole percent of the database compositional space. The measured glass densities were plotted against the estimated glass densities and a linear regression yielded an R 2 adj. = 0.95 and a slope and intercept of approximately one and zero, respectively. This regression suggests that glass densities estimated by the algorithm, within analysis uncertainty, are equal to the measured densities of the glasses. In addition to the development of the density estimation, we corroborated many of the referenced bound molar volume data used in the parameterization of the estimation algorithm via linear regression of the individual partial molar volumes versus the inverse measured densities (specific volumes) of the glasses in the database.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Approximating Density Probability Distribution Functions Across Cosmologies

Using a suite of self-similar cosmological simulations, we measure the probability distribution functions (PDFs) of real-space density, redshift-space density, and their geometric mean. We find that the real-space density PDF is well-described by a function of two parameters: ns, the spectral slope, and σL, the linear rms density fluctuation. For redshift-space density and the geometric mean of real- and redshift-space densities, we introduce a third parameter, ${s}_{L}=\sqrt{\langle {\left({{dv}}_{\mathrm{pec}}^{L}/{dr}\right)}^{2}\rangle }/H$. We find that density PDFs for the LCDM cosmology is also well-parameterized by these three parameters. As a result, we are able to use a suite of self-similar cosmological simulations to approximate density PDFs for a range of cosmologies. We make the density PDFs publicly available and provide an analytical fitting formula for them.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A theoretical thrust density limit for Hall thrusters

Abstract Hall Thrusters typically operate at thrust densities on the order of 10 N/m $$^2$$ 2 , which appear to be orders of magnitude below the thrust density limits suggested in previous literature. These limits have been considered here and each component of thrust density is analyzed to demonstrate the relative contribution to the total thrust density. Dependencies of the thrust density limits upon the thruster geometry, electron mobility, and the applied magnetic field are revealed and compared with experimental measurements of thrust density. This analysis reveals that with conventional applied magnetic field strengths, Hall thruster thrust density appears to be on the order of 1000 N/m $$^2$$ 2 . It is shown that this limit can be further increased through higher applied magnetic fields, applied voltage, and suppression of anomalous electron transport. This suggests Hall thrusters can be made much more compact and operated at higher power densities, given improvements to the thermal management and materials.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

ITER Toroidal Interferometer and Polarimeter (TIP) beam refraction in 3D density profiles

Calculations of the expected refraction of the five ITER Toroidal Interferometer and Polarimeter (TIP) chords are presented for a range of conditions including high-density axisymmetric, ELMing H-mode cases and shattered pellet disruption mitigation cases. The calculations are carried out with a newly developed ray tracing code capable of following TIP’s 10.59 μm laser beams through arbitrary 3D electron density profiles. Using JOREK simulations of ELM density perturbations in a 15MA ITER baseline plasma, it is shown that refraction from ELMs is expected to be negligible. It is found, however, that TIP interferometers will be able to clearly resolve the line-integrated density perturbation from ELMs and contribute to the ITER measurement requirement “14. H-mode, ELMs and L-H mode transition indicator”. Calculations of the expected refraction in a NIMROD simulated shattered pellet disruption mitigation scenario with peak local electron densities of n e = 3.7 x 10 21 m -3 (max line-averaged densities of n avg = 1.3 x 10 21 m -3 ) also show tolerable refraction and it is likely that most, if not all chords, would avoid signal loss. In conclusion, for both axisymmetric and structured plasmas with line-averaged densities in the mid to upper 10 21 m -3 range, values likely present only during disruption mitigation, refraction becomes significant and could limit the ability of TIP to make reliable density measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Extracting a mixing parameter from 2D radiographic imaging of variable-density turbulent flow

We extract a suitably averaged fluctuating density from the two-dimensional radiographic image of a flow. The X-ray attenuation is given by the Beer–Lambert law which exponentially damps the incident beam intensity by a factor proportional to the density, opacity and thickness of the target. By making reasonable assumptions for the mean density, opacity and effective thickness of the target flow, we estimate the density fluctuation contribution to the attenuation. The extracted density fluctuations averaged across the thickness of the flow in the direction of the beam may be used to form the density–specific-volume correlation $b$. In a statistical description of variable-density turbulence, $b$ quantifies the degree of mixedness. The ability to extract a measure of mixedness from experimental data would be a powerful tool that could be used in the validation of mix models. The scheme proposed is tested for DNS data computed for variable density buoyancy-driven mixing. We quantify the deficits in the extracted value of $b$ due to target thickness, Atwood number and modeled signal noise. This analysis justifies using the proposed scheme to infer the mix parameter from thin targets at moderate to low Atwood numbers. Furthermore, to illustrate how the scheme might be used in a practical problem, we demonstrate its application to a radiographic image of counter-shear flow obtained from experiments at the National Ignition Facility.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Multicenter transition-metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information-processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to characterize their magnetic behavior, and in particular, the isotropic magnetic exchange coupling, J, between its magnetic centers. Due to the large size of typical MCTMs, density functional theory is the only practical electronic structure method for evaluating the J coupling. Here, we assess the accuracy of different density functional approximations for predicting the magnetic couplings of eight dinuclear transition-metal complexes, including five dimanganese, two dicopper, and one divanadium with known reliable experimental J couplings spanning from ferromagnetic to strong antiferromagnetic. The density functionals considered include global hybrid functionals which mix semilocal density functional approximations and exact exchange with a fixed admixing parameter, six local hybrid functionals where the admixing parameters are extended to be spatially dependent, the SCAN and r 2 SCAN meta-generalized gradient approximations (GGAs), and two widely used GGAs. We found that global hybrids tested in this work have a tendency to over-correct the error in magnetic coupling parameters from the Perdew–Burke–Ernzerhof (PBE) GGA as seen for manganese complexes. The performance of local hybrid density functionals shows no improvement in terms of bias and is scattered without a clear trend, suggesting that more efforts are needed for the extension from global to local hybrid density functionals for this particular property. The SCAN and r 2 SCAN meta-GGAs are found to perform as well as benchmark global hybrids on most tested complexes. We further analyze the charge density redistribution of meta-GGAs as well as global and local hybrid density functionals with respect to that of PBE, in connection to the self-interaction error or delocalization error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Unconventional Error Cancellation Explains the Success of Hartree–Fock Density Functional Theory for Barrier Heights

Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally efficient semilocal approximations for the exchange-correlation energy. The accuracy of a semilocal density functional approximation is strongly boosted for reaction barrier heights by evaluating that approximation non-self-consistently on Hartree–Fock electron densities, which has been known for ~30 years. Here, the conventional explanation is that the Hartree–Fock theory yields the more accurate density. This work presents a benchmark Kohn–Sham inversion of accurate coupled-cluster densities for the reaction H 2 + F → HHF → H + HF and finds a strong, understandable cancellation between positive (excessively overcorrected) density-driven and large negative functional-driven errors (expected from stretched radical bonds in the transition state) within this Hartree–Fock density functional theory. This confirms earlier conclusions (Kaplan, A. D., et al. J. Chem. Theory Comput. 2023, 19, 532–543) based on 76 barrier heights and three less reliable, but less expensive, fully nonlocal density functional proxies for the exact density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Current Density Regulated Atomic to Nanoscale Process on Li Deposition and Solid Electrolyte Interphase Revealed by Cryogenic Transmission Electron Microscopy

Current density has been perceived to play a critical rule for controlling Li deposition morphology and solid electrolyte interphase (SEI). However, the atomic level mechanism of current density on Li deposition and the SEI remains unclear. In this work, based on cryogenic transmission electron microscopy imaging combined with energy dispersive X-ray spectroscopy and electron energy loss spectroscopy electronic structure analyses, we reveal the atomic level correlation of Li deposition morphology and SEI with current density. We discover that increasing current density leads to increased overpotential for Li nucleation and growth, leading to the transition from growth-limited to nucleation-limited mode for Li dendrite. Independence of current density, the electrochemically deposited Li metal (EDLi) exhibits crystalline whisker-like morphology. The SEI formed at low current density (0.1 mA cm -2 ) is monolithic amorphous; while, a current density of above 2 mA cm -2 leads to a mosaic structured SEI, featuring an amorphous matrix with Li 2 O and LiF dispersoids, and the thickness of the SEI increases with the increase of current density. Uniquely, the Li 2 O particles is spatially located at the top surface of the SEI, while LiF is spatially adjacent to the Li-SEI interface. These results highlight the possible tuning of crucial structural and chemical features of EDLi and SEI through altering deposit conditions and consequently direct correlation with electrochemical performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Higher Wood Density Lowers Feedstock Cost and Has Minimal Impact on Biomass Conversion to Biofuels

Poplar and other woody feedstocks have the potential to provide up to 200 million tons of biomass per year that can be converted to liquid fuels. Most forestry strategies that aim to increase biomass productivity per hectare rely on short rotation plantations of fast-growing varieties. The improvement of the wood density as a key trait itself has largely been overlooked. We evaluated natural variation in wood density across a population of genetically diverse Populus trichocarpa trees grown in a common garden. Wood density varies greatly within this population but is heritable; higher wood density was not systematically associated with reduced growth, challenging assumptions of a trade-off between wood density and biomass accumulation. Furthermore, denser wood led to significant improvements throughout the supply chain including lowering biomass production and transportation costs. Higher density did not correlate with changes in biomass composition. Density did not impact bioconversion in the two feedstock-to-fuel pipelines tested (pretreatment by ionic liquids and fermentation to bisabolene or soaking in aqueous ammonia and fermentation to ethanol) on a representative subset of poplars. These findings highlight wood density as a promising breeding target for accelerating the development of high-yielding, conversion-efficient bioenergy crops and as an avenue for increasing landuse efficiency and reducing biomass transportation cost.

09 BIOMASS FUELS↗
DOE OSTI2025

Measurements of radial neutral density profiles from Balmer- α emission in Wendelstein 7-X

Radial neutral density profiles are estimated from measurements of passive H α emission in the Wendelstein 7-X stellarator. To parametrize the generally three-dimensional distribution with a low number of degrees of freedom, the neutral density is reduced to a flux surface quantity. Accounting for emission from excitation and recombination processes, neutral density profiles are derived independently for each of the available lines of sight. Density profiles obtained from the different viewing geometries are found to vary within one order of magnitude. Toroidally oriented lines of sight predict systematically lower neutral densities when compared to poloidally oriented ones. This discrepancy is attributed to the simplifications inherent in the imposed model and significant differences in integration volumes across the viewing geometries. In line with expectations, obtained neutral densities are found to decrease with increasing plasma density. Key restrictions of the model include the reduction of the neutral density to a flux surface quantity, uncertainties in the plasma profiles and instrument function, and line integration effects outside the last closed flux surface.

Wendelstein 7-X↗
DOE OSTI2025

Operation above the Greenwald density limit in high performance DIII-D negative triangularity discharges

The density limit in strongly-shaped negative triangularity (NT) discharges is studied experimentally in the DIII-D tokamak. Record-high Greenwald fractions f G are obtained, using gas puff injection only, with values up to near 2, where f G is defined as the ratio of the line-averaged density over n G = I p /(π a 2 ), with I p [MA] the plasma current and a[m] the plasma minor radius. A clear higher operational limit with higher auxiliary power is also demonstrated, with the ohmic density limit about two times lower than with additional neutral beam injection heating. The evolution of the electron density, temperature and pressure profiles are analyzed as well. The core density can be up to twice the Greenwald density and keeps increasing, while the value at the separatrix remains essentially constant and slightly below n G . The edge temperature gradient collapses to near zero and NT plasmas are shown to be resilient to such profiles in terms of disruptivity. We also present the time evolution of the inverse electron pressure scale length with the value at the last closed flux surface (LCFS) decreasing below the value at the normalized radius 0.9 near the density limit, demonstrating the clear drop of confinement starting from the edge. This inverse scale length ‘collapse’ at the LCFS also defines well the characteristic behavior of the kinetic profiles approaching a density limit.

density limit↗
DOE OSTI2026

Real-time reconstruction and control of pedestal-top electron density using RMP and gas puff at KSTAR

We report the experimental results of controlling the pedestal-top electron density by applying resonant magnetic perturbation (RMP) with in-vessel control coils and the main gas puff in the 2024-2025 KSTAR experimental campaign. The density is reconstructed using a parameterized $ψ_N$ grid and five channels of line-averaged density measured by the two-colored interferometer (TCI). The reconstruction procedure is accelerated by deploying a multi-layer perceptron to run in approximately 120 µ s and is sufficiently fast for real-time control. A proportional-integral controller was adopted, with the controller gains estimated from the system identification procedure. The experimental results demonstrate that the developed controller can follow a dynamic target while exclusively using both actuators. The absolute percentage errors between the electron density at $ψ_N$ = 0.89 and the target were approximately 1.5% median and a 2.5% average, respectively. The developed controller can even lower the density by using the pump-out mechanism under RMP, and it can follow a more dynamic range of density targets than a single actuator controller. The developed controller will enable experimental scenario exploration within a shot by dynamically setting the density target or maintaining a constant electron density within a discharge.

EFIT↗
DOE OSTI2021

State densities of heavy nuclei in the static-path plus random-phase approximation

We report that nuclear state densities are important inputs to statistical models of compound-nucleus reactions. State densities are often calculated with self-consistent mean-field approximations that do not include important correlations and must be augmented with empirical collective enhancement factors. Here, we benchmark the static-path plus random-phase approximation (SPA + RPA) to the state density in a chain of samarium isotopes 148–155 Sm against exact results (up to statistical errors) obtained with the shell-model Monte Carlo (SMMC) method. The SPA + RPA method incorporates all static fluctuations beyond the mean field together with small-amplitude quantal fluctuations around each static fluctuation. Using a pairing plus quadrupole interaction, we show that the SPA + RPA state densities agree well with the exact SMMC densities for both the even- and odd-mass isotopes. For the even-mass isotopes, we also compare our results with mean-field state densities calculated with the finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation. We find that the SPA + RPA repairs the deficiencies of the mean-field approximation associated with broken rotational symmetry in deformed nuclei and with the violation of particle-number conservation in the pairing condensate. In particular, in deformed nuclei the SPA + RPA reproduces the rotational enhancement of the state density relative to the mean-field state density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Investigating effects of soil chemicals on density of small mammal bioindicators using spatial capture-recapture models

Monitoring the ecological impacts of environmental pollution and the effectiveness of remediation efforts requires identifying relationships between contaminants and the disruption of biological processes in populations, communities, or ecosystems. Wildlife are useful bioindicators, but traditional comparative experimental approaches rely on a staunch and typically unverifiable assumption that, in the absence of contaminants, reference and contaminated sites would support the same densities of bioindicators, thereby inferring direct causation from indirect data. We demonstrate the utility of spatial capture-recapture (SCR) models for overcoming these issues, testing if community density of common small mammal bioindicators was directly influenced by soil chemical concentrations. By modeling density as an inhomogeneous Poisson point process, we found evidence for an inverse spatial relationship between Peromyscus density and soil mercury concentrations, but not other chemicals, such as polychlorinated biphenyls, at a site formerly occupied by a nuclear reactor. Although the coefficient point estimate supported Peromyscus density being lower where mercury concentrations were higher (β = –0.44), the 95% confidence interval overlapped zero, suggesting no effect was also compatible with our data. Estimated density from the most parsimonious model (2.88 mice/ha; 95% CI = 1.63–5.08), which did not support a density-chemical relationship, was within the range of reported densities for Peromyscus that did not inhabit contaminated sites elsewhere. Environmental pollution remains a global threat to biodiversity and ecosystem and human health, and our study provides an illustrative example of the utility of SCR models for investigating the effects that chemicals may have on wildlife bioindicator populations and communities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Application of a Density Law via Python for Aqueous Plutonium Nitrate

A predictive density tool has been developed in Python to reduce bias and uncertainty in nuclear criticality safety calculations for plutonium nitrate systems. The Pitzer Method and an empirical method were implemented into the tool, allowing for plutonium nitrate density calculations. Additionally, the Python tool can generate atom densities for a MCNP6.2 material card using the density from the selected method and directly the densities into a prepared MCNP6 input text file. The material card and density are calculated based on customizable user inputs of plutonium content, nitric acid content, temperature, plutonium isotope weight percentages and impurity concentrations. The Python tool has been validated and verified against the International Handbook of Evaluated Criticality Safety Benchmark Experiments to predict densities within a root mean square error of 1.0% for the Pitzer method and 1.8% for the empirical method. These errors in density were shown to lead to a ±0.5% error in MCNP6.2 calculated k effective for the Pitzer method and a ±1.7% error for the Empirical method. Simultaneous work is also being done at the University of New Mexico and Los Alamos National Laboratory to create a similar tool for plutonium chloride solutions, which aims to provide the accreditation of the chlorine absorption. These capabilities will not only provide more accurate models but also lead the way towards a better understanding of solution systems and potential relaxation in the conservatism of the current aqueous plutonium processing limits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Capacity Density Considerations for Floating Offshore Wind Farms in Ultradeep Waters

Capacity density describes the concentration of wind energy development in an area and is often specified in terms of megawatts-per-square-kilometer (MW/km2). Understanding capacity density trends in wind energy projects helps to inform both energy system and spatial planning efforts. Borrman et al. (2018) and Mulas Hernando et al. (2023) analyze capacity density trends for fixed-bottom offshore wind farms in Europe and the United States, respectively, and Cooperman et al. (2022) explores how floating offshore wind mooring technology choices may impact wind plant layout through setbacks from lease area boundaries in waters up to 1,300 m deep. Technical challenges facing floating offshore wind development in ultradeep waters (beyond 1,300 m) could impact achievable capacity densities, with potential implications to marine spatial planning and project economics. When compared to fixed-bottom commercial-scale wind farms, mooring system footprints from floating offshore wind systems can constrain capacity density in some circumstances. In this study, we conduct an initial investigation of how taut mooring configurations may constrain floating offshore wind turbine placement and estimate capacity density for representative floating wind plants in generic lease areas. In addition, we explore floating wind plant capacity density drivers in ultradeep waters by characterizing area utilization for a range of lease area characteristics. This analysis highlights the primary challenges that floating offshore wind systems may encounter in achieving capacity densities comparable to commercial-scale fixed-bottom projects at ultradeep water depths, from a technical standpoint.

capacity density↗
DOE OSTI2023

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

Time-dependent density functional theory within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the exchange–correlation (xc) kernels. Away from the long-wavelength (or q = 0 short wave-vector) and zero-frequency (ω = 0) limit, the correlation contribution to the kernel becomes more relevant and dominant over exchange. The dielectric function, in principle, can encompass xc effects relevant to describe low-density physics. Furthermore, besides collective plasmon excitations, the dielectric function can reveal collective electron–hole excitations, often dubbed “ghost excitons.” Besides collective excitons, the physics of the low-density regime is rich, as exemplified by a static charge-density wave that was recently found for r s > 69, and was shown to be associated with softening of the plasmon mode. These excitations are seen to be present in much higher density 2D homogeneous electron gases of r s ≳ 4. Here, in this work, we perform a thorough analysis with xc model kernels for excitations of various nature. The uniform electron gas, as a useful model of real metallic systems, is used as a platform for our analysis. We highlight the relevance of exact constraints as we display and explain screening and excitations in the low-density region.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Minimum feature size control in level set topology optimization via density fields

A level set topology optimization approach that uses an auxiliary density field to nucleate holes during the optimization process and achieves minimum feature size control in optimized designs is explored. The level set field determines the solid-void interface and the density field describes the distribution of a fictitious porous material using the solid isotropic material with penalization. These fields are governed by two sets of independent optimization variables which are initially coupled using a penalty for hole nucleation. The strength of the density field penalization and projection is gradually increased during the optimization process to promote a 0-1 density distribution. In addition, a second penalty regulates the evolution of the density field in the void phase. The treatment of the density field combined with the second penalty mitigate the appearance of small design features. The minimum feature size of optimized designs is controlled by the radius of the linear filter applied to the density optimization variables. The structural response is predicted by the extended finite element method, the sensitivities by the adjoint method, and the optimization variables are updated by a gradient-based optimization algorithm. Numerical examples investigate the robustness of this approach with respect to algorithmic parameters and mesh refinement. The results show the applicability of the combined density level set topology optimization approach for both optimal hole nucleation and for minimum feature size control in 2D and 3D. This comes, however, at the cost of a more complex problem formulation and additional computational cost due to an increased number of optimization variables.

42 ENGINEERING↗