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DOE OSTI2025

Experimental Characterization of Hydrogen Diffusion in Shale Rocks for Geologic Storage Applications

As global energy systems undergo a transition to cleaner alternatives, geologic hydrogen storage has emerged as a promising solution for large-scale energy storage. A critical factor in determining the feasibility of this approach is the effectiveness of caprock formations, such as shale, in preventing hydrogen migration. This study investigates the diffusion behavior of hydrogen through shale to assess its suitability as a caprock for geologic hydrogen storage. Using a novel double-seal core holder design and a through-diffusion apparatus, hydrogen diffusion was measured through shale rock from the Eagle Ford and Wolfcamp Formations under dry conditions. These measurements were complemented by microstructural and mineralogical analyses using low-pressure nitrogen adsorption and X-ray diffraction. The effective diffusion coefficient of hydrogen in these shale caprocks ranged from 2.51 × 10 –8 to 9.85 × 10 –8 m 2 /s. Notably, we observed that the diffusion behavior was more related to the pore network structure and could not be attributed to differences in the total pore volume between shale types alone. Here, to further understand the role of pore network complexity, a fractal pore model was developed to correlate tortuosity with the fractal dimension of the pore structure (a measure of pore network complexity). The proposed model closely matched tortuosity values obtained from diffusion experiments, outperforming existing theoretical tortuosity–porosity correlations. These findings provide key quantitative parameters needed to assess the feasibility of geologic hydrogen storage as well as insights that can be applied to hydrogen storage in a range of geologic formations.

08 HYDROGEN↗

DOE OSTI2018

A Modeling Study of Direct and Indirect N 2 O Emissions From a Representative Catchment in the U.S. Corn Belt

Indirect nitrous oxide (N 2 O) emissions from drainage ditches and headwater streams are poorly constrained. Few studies have monitored stream N 2 O emissions and fewer modeling studies have been conducted to simulate stream N 2 O emissions. Here, we determined direct and indirect N 2 O emission modules and a corresponding calibration module for use in the Soil and Water Assessment Tool (SWAT) model, and implemented the expanded SWAT model (termed SWAT-N 2 O) to a representative fourth-stream-order catchment (210 km 2 ) and six first-order stream catchments (0.22–1.83 km 2 ) in southeastern Minnesota. We simulated the spatial and temporal fluctuations of the indirect emissions from streams, identified emission “hot spots” and “hot moments,” and diagnosed the correlations between direct and indirect emissions. We demonstrated that zero-order streams and first-order streams could contribute 0.034–0.066 and 0.011 nmol N 2 O m –2 s –1 (expressed on the basis of unit catchment area) to the total surface emissions, respectively. Emissions from zero-order and first-order streams equal 24–41% of direct emissions from soil, which may explain the emission gap between calculations using top-down and bottom-up methods. Clear spatial patterns were identified for both direct and indirect emissions and their spatial variations were negatively correlated. Our results indicate that the IPCC N 2 O emission factor for streams in the Corn Belt should be increased by 3.2–5.7 times. Increasing precipitation and streamflow in the Corn Belt may potentially increase frequencies of soil anoxic conditions and nitrate leaching to streams, and subsequently increase N 2 O emissions from both soils and streams.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; x=1, 2, 3; y=0, 1, 2, 5; z=0, 1, 2 and n=3, 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Nanoscale simulation of shale transport properties using the lattice Boltzmann method: Permeability and diffusivity

Here, porous structures of shales are reconstructed using the markov chain monte carlo (MCMC) method based on scanning electron microscopy (SEM) images of shale samples from Sichuan Basin, China. Characterization analysis of the reconstructed shales is performed, including porosity, pore size distribution, specific surface area and pore connectivity. The lattice Boltzmann method (LBM) is adopted to simulate fluid flow and Knudsen diffusion within the reconstructed shales. Simulation results reveal that the tortuosity of the shales is much higher than that commonly employed in the Bruggeman equation, and such high tortuosity leads to extremely low intrinsic permeability. Correction of the intrinsic permeability is performed based on the dusty gas model (DGM) by considering the contribution of Knudsen diffusion to the total flow flux, resulting in apparent permeability. The correction factor over a range of Knudsen number and pressure is estimated and compared with empirical correlations in the literature. We find that for the wide pressure range investigated, the correction factor is always greater than 1, indicating Knudsen diffusion always plays a role on shale gas transport mechanisms in the reconstructed shales. Specifically, we found that most of the values of correction factor fall in the slip and transition regime, with no Darcy flow regime observed.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Studies of fission fragment properties at the Los Alamos Neutron Science Center (LANSCE)

Nuclear data related to the fission process are needed for a wide variety of research areas, including fundamental science, nuclear energy and non-proliferation. While some of the relevant data have been measured to the required accuracies there are still many aspects of fission that need further investigation. One such aspect is how Total Kinetic Energy (TKE), fragment yields, angular distributions and other fission observables depend on excitation energy of the fissioning system. Another question is the correlation between mass, charge and energy of fission fragments. At the Los Alamos Neutron Science Center (LANSCE) we are studying neutron-induced fission at incident energies from thermal up to hundreds of MeV using the Lujan Center and Weapons Neutron Research (WNR) facilities. Advanced instruments such as SPIDER (time-of-flight and kinetic energy spectrometer), the NIFFTE Time Projection Chamber (TPC), and Frisch grid Ionization Chambers (FGIC) are used to investigate the properties of fission fragments, and some important results for the major actinides have been obtained.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

A TENTATIVE DETECTION OF AN EMISSION LINE AT 1.6 {mu}m FOR THE z {approx} 12 CANDIDATE UDFj-39546284

We present deep WFC3 grism observations of the candidate z {approx} 12 galaxy UDFj-39546284 in the Hubble Space Telescope (HST) Ultra Deep Field (UDF), by combining spectroscopic data from the 3D-HST and CANDELS surveys. The total exposure time is 40.5 ks and the spectrum covers 1.10 < {lambda} < 1.65 {mu}m. We search for faint emission lines by cross-correlating the two-dimensional G141 spectrum with the observed H{sub 160} morphology, a technique that is unique to slitless spectroscopy at HST resolution. We find a 2.7{sigma} detection of an emission line at 1.599 {mu}m-just redward of the JH{sub 140} filter-with flux 3.5 {+-} 1.3 Multiplication-Sign 10{sup -18} erg s{sup -1} cm{sup -2}. Assuming that the line is real, it contributes 110% {+-} 40% of the observed H{sub 160} flux and has an observed equivalent width >7300 A. If the line is confirmed, it could be Ly{alpha} at z = 12.12. However, a more plausible interpretation, given current results, could be a lower redshift feature such as [O III]{lambda}4959,5007 at z = 2.19. We find two other 3D-HST [O III] emitters within 1000 km s{sup -1} of that redshift in the GOODS-South field. Additional support for this interpretation comes from the discovery of a bright ''[O III] blob'' with a secure G141 grism redshift of z = 1.605. This object has a strikingly large observed equivalent width of nearly 9000 A that results in similar ''dropout''colors as UDFj-39546284.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

On the shear-current effect: toward understanding why theories and simulations have mutually and separately conflicted

ABSTRACT The shear-current effect (SCE) of mean-field dynamo theory refers to the combination of a shear flow and a turbulent coefficient β21 with a favourable negative sign for exponential mean-field growth, rather than positive for diffusion. There have been long-standing disagreements among theoretical calculations and comparisons of theory with numerical experiments as to the sign of kinetic ($\beta ^u_{21}$) and magnetic ($\beta ^b_{21}$) contributions. To resolve these discrepancies, we combine an analytical approach with simulations, and show that unlike $\beta ^b_{21}$, the kinetic SCE $\beta ^u_{21}$ has a strong dependence on the kinetic energy spectral index and can transit from positive to negative values at $\mathcal {O}(10)$ Reynolds numbers if the spectrum is not too steep. Conversely, $\beta ^b_{21}$ is always negative regardless of the spectral index and Reynolds numbers. For very steep energy spectra, the positive $\beta ^u_{21}$ can dominate even at energy equipartition urms ≃ brms, resulting in a positive total β21 even though $\beta ^b_{21}\lt 0$. Our findings bridge the gap between the seemingly contradictory results from the second-order-correlation approximation versus the spectral-τ closure, for which opposite signs for $\beta ^u_{21}$ have been reported, with the same sign for $\beta ^b_{21}\lt 0$. The results also offer an explanation for the simulations that find $\beta ^u_{21}\gt 0$ and an inconclusive overall sign of β21 for $\mathcal {O}(10)$ Reynolds numbers. The transient behaviour of $\beta ^u_{21}$ is demonstrated using the kinematic test-field method. We compute dynamo growth rates for cases with or without rotation, and discuss opportunities for further work.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Characterizing the local gamma-ray Universe via angular cross-correlations

With a decade of γ-ray data from the Fermi-LAT telescope, we can now hope to answer how well we understand the local Universe at γ-ray frequencies. On the other hand, with γ-ray data alone it is not possible to directly access the distance of the emission and to point out the origin of unresolved sources. Here, this obstacle can be overcome by cross-correlating the γ-ray data with catalogs of objects with well-determined redshifts and positions. In this work, we cross-correlate Fermi-LAT skymaps with the 2MPZ catalog to study the local z < 0.2 γ-ray Universe, where about 10% of the total unresolved γ-ray background is produced. We find the signal to be dominated by AGN emissions, while star forming galaxies provide a subdominant contribution. Possible hints for a particle DM signal are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Limits on Stellar-Mass Compact Objects as Dark Matter from Gravitational Lensing of Type Ia Supernovae

We present that the nature of dark matter (DM) remains unknown despite very precise knowledge of its abundance in the Universe. An alternative to new elementary particles postulates DM as made of macroscopic compact halo objects (MACHO) such as black holes formed in the very early Universe. Stellar-mass primordial black holes (PBHs) are subject to less robust constraints than other mass ranges and might be connected to gravitational-wave signals detected by the Laser Interferometer Gravitational-Wave Observatory (LIGO). New methods are therefore necessary to constrain the viability of compact objects as a DM candidate. Here we report bounds on the abundance of compact objects from gravitational lensing of type Ia supernovae (SNe). Current SNe data sets constrain compact objects to represent less than 35.2% (Joint Lightcurve Analysis) and 37.2% (Union 2.1) of the total matter content in the Universe, at 95% confidence level. The results are valid for masses larger than ~ 0.01 M ⊙ (solar masses), limited by the size SNe relative to the lens Einstein radius. We demonstrate the mass range of the constraints by computing magnification probabilities for realistic SNe sizes and different values of the PBH mass. Our bounds are sensitive to the total abundance of compact objects with M ≳ 0.01 M ⊙ and complementary to other observational tests. These results are robust against cosmological parameters, outlier rejection, correlated noise, and selection bias. PBHs and other MACHOs are therefore ruled out as the dominant form of DM for objects associated to LIGO gravitational wave detections. Lastly, these bounds constrain early-Universe models that predict stellar-mass PBH production and strengthen the case for lighter forms of DM, including new elementary particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Heterogeneous Multi-Domain Dataset Synthesis to Facilitate Privacy and Risk Assessments in Smart City IoT

The emergence of the Smart Cities paradigm and the rapid expansion and integration of Internet of Things (IoT) technologies within this context have created unprecedented opportunities for high-resolution behavioral analytics, urban optimization, and context-aware services. However, this same proliferation intensifies privacy risks, particularly those arising from cross-modal data linkage across heterogeneous sensing platforms. To address these challenges, this paper introduces a comprehensive, statistically grounded framework for generating synthetic, multimodal IoT datasets tailored to Smart City research. The framework produces behaviorally plausible synthetic data suitable for preliminary privacy risk assessment and as a benchmark for future re-identification studies, as well as for evaluating algorithms in mobility modeling, urban informatics, and privacy-enhancing technologies. As part of our approach, we formalize probabilistic methods for synthesizing three heterogeneous and operationally relevant data streams—cellular mobility traces, payment terminal transaction logs, and Smart Retail nutrition records—capturing the behaviors of a large number of synthetically generated urban residents over a 12-week period. The framework integrates spatially explicit merchant selection using K-Dimensional (KD)-tree nearest-neighbor algorithms, temporally correlated anchor-based mobility simulation reflective of daily urban rhythms, and dietary-constraint filtering to preserve ecological validity in consumption patterns. In total, the system generates approximately 116 million mobility pings, 5.4 million transactions, and 1.9 million itemized purchases, yielding a reproducible benchmark for evaluating multimodal analytics, privacy-preserving computation, and secure IoT data-sharing protocols. To show the validity of this dataset, the underlying distributions of these residents were successfully validated against reported distributions in published research. We present preliminary uniqueness and cross-modal linkage indicators; comprehensive re-identification benchmarking against specific attack algorithms is planned as future work. This framework can be easily adapted to various scenarios of interest in Smart Cities and other IoT applications. By aligning methodological rigor with the operational needs of Smart City ecosystems, this work fills critical gaps in synthetic data generation for privacy-sensitive domains, including intelligent transportation systems, urban health informatics, and next-generation digital commerce infrastructures.

IoT↗

DOE OSTI2016

THE MUSCLES TREASURY SURVEY. II. INTRINSIC LY α AND EXTREME ULTRAVIOLET SPECTRA OF K AND M DWARFS WITH EXOPLANETS

The ultraviolet (UV) spectral energy distributions (SEDs) of low-mass (K- and M-type) stars play a critical role in the heating and chemistry of exoplanet atmospheres, but are not observationally well-constrained. Direct observations of the intrinsic flux of the Ly α line (the dominant source of UV photons from low-mass stars) are challenging, as interstellar H i absorbs the entire line core for even the closest stars. To address the existing gap in empirical constraints on the UV flux of K and M dwarfs, the MUSCLES Hubble Space Telescope Treasury Survey has obtained UV observations of 11 nearby M and K dwarfs hosting exoplanets. This paper presents the Ly α and extreme-UV spectral reconstructions for the MUSCLES targets. Most targets are optically inactive, but all exhibit significant UV activity. We use a Markov Chain Monte Carlo technique to correct the observed Ly α profiles for interstellar absorption, and we employ empirical relations to compute the extreme-UV SED from the intrinsic Ly α flux in ∼100 Å bins from 100–1170 Å. The reconstructed Ly α profiles have 300 km s{sup −1} broad cores, while >1% of the total intrinsic Ly α flux is measured in extended wings between 300 and 1200 km s{sup −1}. The Ly α surface flux positively correlates with the Mg ii surface flux and negatively correlates with the stellar rotation period. Stars with larger Ly α surface flux also tend to have larger surface flux in ions formed at higher temperatures, but these correlations remain statistically insignificant in our sample of 11 stars. We also present H i column density measurements for 10 new sightlines through the local interstellar medium.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1971

Empirical expressions for estimating length and weight of axial-flow components of VTOL powerplants

Simplified equations are presented for estimating the length and weight of major powerplant components of VTOL aircraft. The equations were developed from correlations of lift and cruise engine data. Components involved include fan, fan duct, compressor, combustor, turbine, structure, and accessories. Comparisons of actual and calculated total engine weights are included for several representative engines.

Sagerser, D. A.↗

NASA NTRS1975

Surface recession characteristics of a cryogenic insulation subjected to arc-tunnel heating

Specimens of a cryogenic insulation, proposed for use on the space shuttle external tank, were tested in an arc tunnel over a range of heating rates, pressures, and enthalpies corresponding to the shuttle ascent environment. A regression analysis was used to correlate the test data. Correlation equations involving surface recession rate as a function of heating rate, pressure, and enthalpy were developed. These equations can be used to make total surface recession predictions for shuttle ascent flight environments.

Pittman, C. M.↗

NASA NTRS1978

Theoretical and experimental aerodynamics of strake-wing interactions up to high angles-of-attack

This paper reports on an experimental investigation where the longitudinal aerodynamic characteristics were determined up to high angles-of-attack for configurations employing parametric variations in strake span and wing sweep and includes correlations with theory. The investigation included both component and complete configuration studies to provide information for the analysis of interaction effects. Comparisons between strake-wing and high canard-wing configurations demonstrate the strake-wing to develop higher lift coefficients than did the canard-wing due to enhanced interference effects. Correlations with theory demonstrate the suction analogy to be a useful method for estimating the effects of vortex flow aerodynamics on both component and total forces and moments.

Luckring, J. M.↗

NASA NTRS1981

Total ozone trend significance from space time variability of daily Dobson data

Estimates of standard errors of total ozone time and area means, as derived from ozone's natural temporal and spatial variability and autocorrelation in middle latitudes determined from daily Dobson data are presented. Assessing the significance of apparent total ozone trends is equivalent to assessing the standard error of the means. Standard errors of time averages depend on the temporal variability and correlation of the averaged parameter. Trend detectability is discussed, both for the present network and for satellite measurements.

Wilcox, R. W.↗

NASA NTRS1985

Intraband Radiometric Performance of the LANDSAT 4 Thematic Mapper

Those radiometric characteristics of the LANDSAT 4 thematic mapper (TM) that could be established without absolute calibration of spectral data were examined. Radiometrically raw (B type) data of three daytime and two nighttime scenes were used, including TM scenes from Washington, DC; northeast Arkansas; Cape Cod, MA; Roanoke, VA; Richmond, VA; and Silver Bell, AZ. The effective resolution in radiance is degraded by a factor of about 2 by the irregular width of the digital levels. Underpopulated levels are consistent over all bands and detectors, and are spaced an average of 4 digital numbers (DN) apart. In band 6, level 127 is avoided by a factor 30. Several detectors exhibit a change of gain with a period of several scans; the largest effect is about 4%. At high contrast boundaries, some of the detectors in band 5 commonly overshoot by several DN and require about 30 samples to recover. The high frequency noise level of each detector was characterized by the standard deviation of the first derivative in the sample direction across a flat field. A coherent-sinusoidal-noise pattern is evident in detector 1 of band 3. The correlation between the six reflective bands was determined and used to select three groups of bands whose aggregate first principal components contain the greatest total information. A composite of the first components of bands 1, 2, 3, bands 5 and 7, and band 4, together containing 89% of the information in the reflectance bands, has reduced the effect of noise.

Kieffer, H. H.↗

NASA NTRS1989

Evolution of radio quasars for z of less than 2

A sample of 72 radio quasars is used to study the cosmic and individual evolution of quasars in the 1-2 redshift range. It is shown that the most luminous sources at all redshifts are unresolved, and that one-sided and two-sided structures correspond to progressively lower core (and total) luminosities. The sizes and fractional population of triple sources are found to fall steadily with increasing redshift to z of about 1.7. A correlation over many orders of magnitude is noted between the optical and maximum radio-core luminosity.

Neff, S. G.↗

NASA NTRS2003

Observed Helicity of Active Regions in Solar Cycle 21

We report the results of a study of helicity in solar active regions during the peak of activity in solar cycle 21 from observations with the Marshall Space Flight Center's solar vector magnetograph. Using the force-free parameter alpha as the proxy for helicity, we calculated an average value of alpha for each of 60 active regions from a total of 449 vector magnetograms that were obtained during the period 1980 March to November. The signs of these average values of alpha were correlated with the latitude of the active regions to test the hemispheric rule of helicity that has been proposed for solar magnetic fields: negative helicity predominant in northern latitudes, positive in the southern ones. We have found that of the 60 regions that were observed, 30 obey the hemispheric rule and 30 do not.

Hagyard, M. J.↗