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DOE OSTI2021

Predicting Fracture Network Development in Crystalline Rocks

The geometric properties of fractures influence whether they propagate, arrest, or coalesce with other fractures. Thus, quantifying the relationship between fracture network characteristics may help predict fracture network development, and perhaps precursors to catastrophic failure. To constrain the relationship and predictability of fracture characteristics, we deform eight one centimeter tall rock cores under triaxial compression while acquiring in situ X-ray tomograms. The tomograms reveal precise measurements of the fracture network characteristics above the spatial resolution of 6.5 µm. We develop machine learning models to predict the value of each characteristic using the other characteristics, and excluding the macroscopic stress or strain imposed on the rock. The models predict fracture development more accurately in the experiments performed on granite and monzonite, than the experiments on marble. Fracture network development may be more predictable in these igneous rocks because their microstructure is more mechanically homogeneous than the marble, producing more systematic fracture development that is not strongly impeded by grain contacts and cleavage planes. The varying performance of the models suggest that fracture volume, length, and aperture are the most predictable of the characteristics, while fracture orientation is the least predictable. Orientation does not correlate with length, as suggested by the idea that the orientation evolves with increasing differential stress and thus fracture length. This difference between the observed and expected relationship between orientation and length highlights the influence of mechanical heterogeneities and local stress perturbations on fracture growth as fractures propagate, link, and coalesce.

58 GEOSCIENCES↗

NASA NTRS1978

The dependence of solar flare energetics on flare volumes

The sizes of 45 X-ray flares observed on Skylab have been measured and compared to flare rise times, energies, and energy release rates as determined from Solard and XREA X-ray data. The X-ray rise time is correlated with the length and volume of the flare. The energy of the flare and the rate of increase of that energy are correlated with flare length and volume. Both the energy per unit volume and the rate of energy increase per unit volume are inversely correlated with flare length and volume. There is no correlation between the emission measure and the volume.

Kahler, S. W.↗

NASA NTRS1982

Measurement of the rugged invariants of magnetohydrodynamic turbulence in the solar wind

Measurements of the total energy, cross helicity, and magnetic helicity of the solar wind at 1, 2.8, and 5 AU are presented. These quantities are the three rugged invariants of three-dimensional ideal incompressible MHD turbulence theory. The theoretical technique for measuring the magnetic helicity from the matrix of two-point correlations is shown. The length scales characterizing the magnetic helicity are found to be equal to or greater than those which characterize the magnetic energy. The magnetic helicity typically lies at scales larger than the magnetic correlation length, consistent with the expectations of the inverse cascade and selective decay hypotheses of three-dimensional MHD turbulence. At smaller scales, the magnetic helicity oscillates in sign. Measurements of the cross helicity are not fully consistent with the usual interpretation in terms of outward propagating Alfvenic functions. Especially during the interval at 5 AU the cross helicity is found to oscillate in sign indicating fluctuations propagating both outward and inward.

Matthaeus, W. H.↗

DOE OSTI2024

Structural Properties of [N1888][TFSI] Ionic Liquid: A Small Angle Neutron Scattering and Polarizable Molecular Dynamics Study

In this study, we investigate the quaternary ammonium-based ionic liquid (QAIL), methyltrioctylammonium bis(trifluoromethylsulfonyl)imide, [N 1888 ][TFSI], utilizing small angle neutron scattering (SANS) measurements and polarizable molecular dynamics (MD) simulations to characterize the shortand long-range liquid structure. Scattering structure factors show signatures of three length scales in reciprocal space indicative of alternating polarity (k ~ 0.44 Å –1 ), charge (k ~ 0.75 Å –1 ), and neighboring or adjacent (k ~ 1.46 Å –1 ) domains. Excellent agreement between simulation and experimental scattering structure factors validates various simulation analyses that provide detailed atomistic characterization of the different length scale correlations. The first solvation shell structure is illustrated by obtaining radial, angular, dihedral, and combined distribution functions, where two dominant spatial motifs, N + ···N – and N + ···O – , compete for optimal packing around the polar head of the [N 1888 ] + cation. Intermediate and long-range structures are governed by the balance between local electroneutrality and octyl chain networking, respectively. By computing the charge-correlation structure factor, S ZZ , and the spatial extent of the octyl chain network using graph theory, the bulk-phase structure of [N 1888 ][TFSI] is characterized in terms of electrostatic screening and apolar domain formation length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

High-Resolution Comonomer Sequencing of Blocky Brominated Syndiotactic Polystyrene Copolymers Using 13C NMR Spectroscopy and Computer Simulations

This work demonstrates the first high-resolution comonomer sequencing of Blocky brominated syndiotactic polystyrene (sPS-co-sPS-Br) copolymers based on pentad assign- ments of the quaternary carbon region of the nuclear magnetic resonance spectrum. Copolymers containing p-bromostyrene (Br-Sty) units were prepared in matched sets using postpolymerization bromination methods carried out in the heterogeneous gel state (Blocky) and homogeneous solution state (Random). Quantitative information from the quaternary carbon spectra, heteronuclear multiple bond correlation spectroscopy, electronic structure calculations, and simulated statistically random copolymers was correlated to confirm the carbon resonance assignments for all 20 possible pentad comonomer sequences. Using the experimental pentad sequence prevalences, a computer code was developed to simulate chains with microstructures typical of each sample as a means to visually represent the copolymer blockiness with quantitative precision. Based on the microstructure and distribution of run lengths in these chains, the simulations revealed that the Blocky copolymers contain a high degree of blockiness. By comparing the run lengths in the simulated chains to the average number of styrene units in a crystalline segment of sPS (found by small-angle X-ray scattering), copolymer crystallizability was predicted. For the simulated Blocky B-21% (21 mol % Br-Sty) chain, the probability of randomly selecting a styrene unit in a crystallizable block was 25.8%, while that in the simulated Random R-18% was zero, in excellent agreement with the experimental crystallization behavior measured by differential scanning calorimetry. Additionally, these predictions confirmed that the simulated chains accurately represent the ensemble of chains in their respective copolymer samples. Furthermore, each simulated Blocky chain contained one or more long sPS blocks that paralleled the measured 38-40 styrene units spanning a crystalline segment within the sPS/CCl4 gel. This finding affirmed that the long sPS segments originated from the precise lamellar structure within the heterogeneous gel morphology (i.e., block length is correlated with lamellar thickness). Overall, the ability to tailor the copolymer microstructure through control of the semicrystalline gel morphology opens the door to synthesizing ordered copolymers by postpolymerization functionalization processes with unprecedented levels of compositional control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Quantification of Deformation-Induced Concentration Fluctuations in Polymeric Liquids by Small-Angle Neutron Scattering

This study demonstrates how the large concentration fluctuations of polymeric liquids under deformation and flow can be quantitatively studied by applying the spherical harmonic expansion technique to small-angle neutron scattering. Using a series of binary polymer blends, it is shown that the emergence of the so-called butterfly patterns is caused by the change of sign in the leading anisotropic component of the small-angle spectrum, when the scattering is dominated by intermolecular correlation associated with flow-induced demixing. The increasing spatial fluctuations of concentration are evidenced by the enhancement of the isotropic component of the scattering spectrum in the zero-angle limit and peak shift of the leading anisotropic coefficients toward low Q. Additionally, the spherical harmonic expansion framework permits real-space analysis of anisotropic scattering length density correlation in a convenient form. The methodology described in this work provides a concrete venue for quantitative studies of phase behavior of fluids under deformation and flow via small-angle scattering techniques, where mainly qualitative approaches were previously employed.

Chemical structure↗

DOE OSTI2024

Local spin structure in the layered van der Waals materials MnPS 𝑥 ⁢Se 3−𝑥

Two-dimensional (2D) layered materials, whether in bulk form or reduced to just a single layer, have potential applications in spintronics and capacity for advanced quantum phenomena. A prerequisite for harnessing these opportunities lies in gaining a comprehensive understanding of the spin behavior in 2D materials. The low dimensionality motivates an understanding of the spin correlations over a wide length scale, from local to long-range order. In this context, we focus on the magnetism in bulk MnPSe 3 and MnPS 3 , 2D layered van der Waals antiferromagnetic semiconductors. These materials have similar honeycomb Mn layers and magnetic ordering temperatures, but distinct spin orientations and exchange interactions. Here, we utilize neutron scattering to gain deeper insights into the local magnetic structures and spin correlations in the paramagnetic and ordered phases by systematically investigating a MnPS 𝑥 ⁢Se 3−𝑥 (𝑥 = 0, 1, 1.5, 2, 3) series of powder samples using total neutron scattering measurements. By employing magnetic pair distribution function analysis, we unraveled the short-range magnetic correlations in these materials and explored how the nonmagnetic anion S/Se mixing impacts the magnetic correlations. The results reveal that the magnetism can be gradually tuned through alteration of the nonmagnetic S/Se content, which tunes the atomic structure. The change in magnetic structure is also accompanied by a control of the magnetic correlation length within the 2D honeycomb layers. Complimentary inelastic neutron scattering measurements allowed a quantification of the change in the magnetic exchange interactions for the series and further highlighted the gradual evolution of spin interactions in the series MnPS 𝑥 ⁢Se 3−𝑥 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2001

Inertial Screening in Sedimentation

Using particle image velocimetry we have measured the sedimentation dynamics of non-Brownian spheres over a wide range of Reynolds numbers (Re) between 0.001 and 2.5. Particle velocity fluctuations about the mean settling velocity show large-scale correlations whose spatial extent and magnitude Delta V/V are independent of Re up to a critical value Re less than Re(sub c). For Re greater than Re(sub c) the fluctuations substantially diminish with increasing Reynolds number due to inertial screening of the long-range hydrodynamic interactions (HI). The onset of inertial affects is found to occur when the Oseen length l(sub o)=v/V becomes of order the correlation length. In the inertial regime, the velocity fluctuations follow -(Delta V/V)(sup 2) approaching ln(Re), in agreement with an integration of the (l/r) HI over a narrow region extending up to the Oseen length l(sub o). A simple "blob" model connects the measured correlation lengths to the magnitudes of the velocity fluctuations.

Segre, P. N.↗

DOE OSTI2023

Automatic Crack Segmentation and Feature Extraction in Electroluminescence Images of Solar Modules

The effect of cracks in solar cells on the long-term degradation of photovoltaic (PV) modules remains to be determined. To investigate this effect in future studies, it is necessary to quantitatively describe the crack features (e.g., length) and correlate them with module power loss. Electroluminescence (EL) imaging is a common technique for identifying cracks. However, it is currently challenging and time-consuming to identify cracks in a large number of EL images and quantify complex crack features by human inspection. This article introduces a fast semantic segmentation method (~0.18 s/cell) to automatically segment cracks from EL images and algorithms to extract crack features. Here we fine-tuned a UNet neural network model using pretrained VGG16 as the encoder and obtained an average F1 score of 0.875 and an intersection over union score of 0.782 on the testing set. With cracks and busbars segmented, we developed algorithms for extracting crack features, including the crack-isolated area, the brightness inside the isolated area, and the crack length. We also developed an automatic preprocessing tool for cropping individual cell images from EL images of PV modules (~0.72 s/module). Our codes are published as open-source an software, and our annotated dataset composed of various types of cells is published as a benchmark for crack segmentation in EL images.

14 SOLAR ENERGY↗

DOE OSTI2021

Bringing function to structure: Root–soil interactions shaping phosphatase activity throughout a soil profile in Puerto Rico

Abstract Large areas of highly productive tropical forests occur on weathered soils with low concentrations of available phosphorus (P). In such forests, root and microbial production of acid phosphatase enzymes capable of mineralizing organic phosphorus is considered vital to increasing available P for plant uptake. We measured both root and soil phosphatase throughout depth and alongside a variety of root and soil factors to better understand the potential of roots and soil biota to increase P availability and to constrain estimates of the biochemical mineralization within ecosystem models. We measured soil phosphatase down to 1 m, root phosphatase to 30 cm, and collected data on fine‐root mass density, specific root length, soil P, bulk density, and soil texture using soil cores in four tropical forests within the Luquillo Experimental Forest in Puerto Rico. We found that soil phosphatase decreased with soil depth, but not root phosphatase. Furthermore, when both soil and root phosphatase were expressed per soil volume, soil phosphatase was 100‐fold higher that root phosphatase. Both root and soil factors influenced soil and root phosphatase. Soil phosphatase increased with fine‐root mass density and organic P, which together explained over 50% of the variation in soil phosphatase. Over 80% of the variation in root phosphatase per unit root mass was attributed to specific root length (positive correlation) and available (resin) P (negative correlation). Synthesis : Fine‐root traits and soil P data are necessary to understand and represent soil and root phosphatase activity throughout the soil column and across sites with different soil conditions and tree species. These findings can be used to parameterize or benchmark estimates of biochemical mineralization in ecosystem models that contain fine‐root biomass and soil P distributions throughout depth.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Skinny kelp (Saccharina angustissima) provides valuable genetics for the biomass improvement of farmed sugar kelp (Saccharina latissima)

Abstract Saccharina latissima (sugar kelp) is one of the most widely cultivated brown marine macroalgae species in the North Atlantic and the eastern North Pacific Oceans. To meet the expanding demands of the sugar kelp mariculture industry, selecting and breeding sugar kelp that is best suited to offshore farm environments is becoming necessary. To that end, a multi-year, multi-institutional breeding program was established by the U.S. Department of Energy's (DOE) Advanced Research Projects Agency-Energy (ARPA-E) Macroalgae Research Inspiring Novel Energy Resources (MARINER) program. Hybrid sporophytes were generated using 203 unique gametophyte cultures derived from wild-collected Saccharina spp . for two seasons of farm trials (2019–2020 and 2020–2021). The wild sporophytes were collected from 10 different locations within the Gulf of Maine (USA) region, including both sugar kelp ( Saccharina latissima ) and the skinny kelp species ( Saccharina angustissima ). We harvested 232 common farm plots during these two seasons with available data. We found that farmed kelp plots with skinny kelp as parents had an average increased yield over the mean (wet weight 2.48 ± 0.90 kg m −1 and dry weight 0.32 ± 0.10 kg m −1 ) in both growing seasons. We also found that blade length positively correlated with biomass in skinny kelp x sugar kelp crosses or pure sugar kelp crosses. The skinny x sugar progenies had significantly longer and narrower blades than the pure sugar kelp progenies in both seasons. Overall, these findings suggest that sugar x skinny kelp crosses provide improved yield compared to pure sugar kelp crosses.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Dynamics of hydrogen–ammonia–natural gas lean-premixed high-pressure flames

The influence of fuel composition on self-excited combustion instabilities in a high-pressure combustor operated with ammonia, hydrogen, and natural gas fuels is characterized with high-frequency pressure measurements and imaging of the flame structure. A micromix multi-stage injector with 19 elements is used to introduce the fuel blend premixed with heated air into an optically accessible combustor operated at ~1.1 MPa. As hydrogen is substituted for natural gas, longitudinal thermoacoustic instabilities are observed in the combustor with pressure fluctuation amplitudes as large as 8% of the mean chamber value. In the absence of natural gas, limit-cycle instability magnitude is largely insensitive to ammonia addition. However, fuel compositions with > 20% natural gas result in positive correlation between instability amplitude and ammonia concentration. Spatial distribution of heat release in the combustor evaluated from OH* chemiluminescence imaging reveals axial growth in the regions of heat release fluctuation as hydrogen decreases, thus correlating flame length to instability amplitude. Distinct transitions from the first harmonic of the fundamental longitudinal acoustic mode (~1100 Hz) to the fundamental mode (~550 Hz) are observed with root mean square pressure fluctuations exceeding 7% of the mean chamber value. Here, these cases correspond to hydrogen mole fractions ≤ 50%. Analysis of the phase relationship between pressure fluctuations upstream and downstream of the flame zone indicates acoustic coupling of the injector as a key contributor to instability growth.

03 NATURAL GAS↗

DOE OSTI2022

Dispersion of modified fumed silica in elastomeric nanocomposites

In polymer nanocomposites, surface modification of silica aggregates can shield Coulombic interactions that inhibit agglomeration and formation of a network of agglomerates. Surface modification is usually achieved with silane coupling agents although carbon-coating during pyrolytic silica production is also possible. Pyrogenic silica with varying surface carbon contents were dispersed in styrene-butadiene (SBR) rubber to explore the impact on hierarchical dispersion, the emergence of meso-scale structures, and the rheological response. Pristine pyrogenic silica aggregates at concentrations above a critical value (related to the Debye screening length) display correlated meso-scale structures and poor filler network formation in rubber nanocomposites due to the presence of silanol groups on the surface. Here, in the present study, flame synthesized silica with sufficient surface carbon monolayers can mitigate the charge repulsion thereby impacting network structural emergence. The impact of the surface carbon on the van der Waals enthalpic attraction, a * , is determined. The van der Waals model for polymer nanocomposites is drawn through an analogy between thermal energy, k B T, and the accumulated strain, γ. The rheological response of the emergent meso-scale structures depends on the surface density of both carbon and silanol groups.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Lightning Interferometry Uncertainty, Beam Steering Interferometry, and Evidence of Lightning Being Ignited by a Cosmic Ray Shower

Abstract We present an uncertainty analysis on correlation‐based time delay estimate, the basis for broadband lightning interferometry. A normal interferometry would yield much higher uncertainties than the theoretically predicted lower bound due to finite correlation window lengths. However, if the signals are aligned in time, the uncertainties approach the lower bound and can be used to indicate the interferometric uncertainties. Based on this, we introduce a beam steering interferometry technique. It first estimates a direction centroid for the lightning sources with a normal interferometry and computes the time delays among the signals. It then shifts the raw data with the time delays to align the signals roughly in time and reprocess the aligned signals. It finally pushes the reprocessed results to their correct positions, based on the time delays estimated in the first step. We apply this technique on a fast positive breakdown (FPB) process that started a normal intracloud lightning. The FPB process is shown to have a much more complex structure and development than a normal interferometry would provide. More importantly, from both interferometric and polarization analyses, the FPB appears to be ignited by a cosmic ray shower (CRS). We estimate the radio frequency strength and frequency content related to a presumed CRS in a thunderstorm electric field and find that they are in agreement with the observations. We examine the electric field effect of the CRS front and find that it could raise the field above the threshold for positive breakdown and is capable of igniting the FPB (and the lightning).

Shao, Xuan‐Min↗

NASA NTRS1974

Geologic applications of ERTS images on the Colorado Plateau, Arizona

Three areas in central and northern Arizona centered on the (1) Verde Valley, (2) Coconino Plateau, and (3) Shivwits Plateau were studied using ERTS photography. Useful applications results include: (1) upgrading of the existing state geologic map of the Verde Valley region; (2) detection of long NW trending lineaments in the basalt cap SE of Flagstaff which may be favorable locations for drilling for new water supplies; (3) tracing of the Bright Angel and Butte faults to twice their previously known length and correlating the extensions with modern seismic events, showing these faults to be present-day earthquake hazards; (4) discovering and successfully drilling perched sandstone aquifers in the Kaibab Limestone on the Coconino Plateau; and (5) determining the relationship between the Shivwits lavas and the formation of the lower Grand Canyon and showing that the lavas should be an excellent aquifer, as yet untapped.

Goetz, A. F. H.↗

NASA NTRS1975

Compressor and fan wake characteristics

Approaches for developing an analytical model capable of determining the effects of rotor flow and blade parameters and turbulence properties (i.e. energy, velocity correlations, and length scale) on the rotor wake characteristics and its diffusion properties are discussed. The three-dimensional model will employ experimental measurements, instantaneous velocities, and turbulence properties at various stations downstream from a rotor. A triaxial probe and a rotating conventional probe, which is mounted on a traverse gear operated by two step motors, are to be used for these measurements. The final rotor wake model will be capable of predicting the discrete and broadband noise generated in a fan rotor and of evaluating the aerodynamic losses, efficiency and optimum spacing between a rotor and stator in turbomachinery.

Lakshminarayana, B.↗

NASA NTRS1978

Compressor and fan wake characteristics

A triaxial probe and a rotating conventional probe, mounted on a traverse gear operated by two step motors were used to measure the mean velocities and turbulence quantities across a rotor wake at various radial locations and downstream stations. The data obtained was used in an analytical model developed to study how rotor flow and blade parameters and turbulence properties such as energy, velocity correlations, and length scale affect the rotor wake characteristics and its diffusion properties. The model, includes three dimensional attributes, can be used in predicting the discrete as well as broadband noise generated in a fan rotor, as well as in evaluating the aerodynamic losses, efficiency and optimum spacing between a rotor and stator in turbomachinery.

Reynolds, B.↗

NASA NTRS1983

LOX/hydrocarbon fuel carbon formation and mixing data analysis

By applying the Priem-Heidmann Generalized-Length vaporization correlation, the computer model developed by the present study predicts the spatial variation of propellant vaporization rate using the injector cold flow results to define the streamtubes. The calculations show that the overall and local propellant vaporization rate and mixture ratio change drastically as the injection element type or the injector operating condition is changed. These results are compared with the regions of carbon formation observed in the photographic combustion testing. The correlation shows that the fuel vaporization rate and the local mixture ratio produced by the injector element have first order effects on the degree of carbon formation.

Fang, J.↗