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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Spatial Optimization of Multiscale Biorefinery Deployment for a Diversified Bioeconomy in the United States

Strategic biorefinery siting is critical for a diversified bioeconomy, yet industry, policy, and research often focus on either large-scale biofuel plants or smaller-scale specialty bioproduct facilities, with limited coordination across scales. We address this gap by modeling biorefinery deployment spanning a 28-fold difference in capacity. We developed an open-source, spatially explicit framework integrating techno-economic analysis with logistics and refinery cost surrogate models to evaluate multiscale miscanthus-derived biorefineries across the rainfed U.S. for the production of ethanol, succinic acid, lactic acid, potassium sorbate, and acrylic acid. Overall costs change little as feedstock density increases, while transport distances decrease by ∼30 to 67% (∼100 km) and siting flexibility improves. Specifically, a 5-fold feedstock density increase (2% to 10% of suitable land) reduces minimum selling prices by <10% (e.g., 0.27 USD·gal –1 for ethanol). This limited economic sensitivity suggests dense planting is not required for competitive deployment, particularly for smaller-scale facilities. Representing collection areas as irregular rather than circular expands the feasible space under low-density scenarios. While large-scale refineries anchor regional supply chains, smaller facilities retain spatial flexibility even when large refineries are established. These findings highlight the importance of spatial representation and multiscale coordination for robust, regionally tailored biomanufacturing networks to advance renewable carbon integration without extensive land conversion.

biorefinery siting↗
DOE OSTI2024

Surface Variability Mapping and Roughness Analysis of the Moon Using a Coarse–Graining Decomposition

The lunar surface contains a wide variety of topographic shapes and features, each with different distributions and scales, and any analysis technique to objectively measure roughness must respect these qualities. Coarse-graining is a naturally scale-dependent filtering technique that preserves scale-dependent symmetries and produces coarse elevation maps that gradually erase the smaller features from the original topography. In this study of the lunar surface, we present two surface variability metrics obtained from coarse-graining lunar topography: fine elevation and coarse curvature. Both metrics are isotropic, deterministic, slope-independent, and coordinate-agnostic. Fine (detrended) elevation is acquired by subtracting the coarse elevation from the original topography and contains features that are smaller than the coarse-graining length-scale. Coarse curvature is the Laplacian of coarsened topography, and naturally quantifies the curvature at any scale and indicates whether a location is elevated or depressed relative to its neighborhood at that scale. We find that highlands and maria have distinct roughness characteristics at all length-scales. Our topographic spectra reveal four scale-breaks that mark characteristic shifts in surface roughness: 100, 300, 1,000, and 4,000 km. Comparing fine elevation distributions between maria and highlands, we show that maria fine elevation is biased toward smaller-magnitude elevations and that the maria–highland discrepancies are more pronounced at larger length-scales. Here, we also provide local examples of selected regions to demonstrate that these metrics can successfully distinguish geological features of different length-scales.

58 GEOSCIENCES↗
DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗
DOE OSTI2025

Role of the junction voltage on the overflow current in light-emitting diodes

Quantum-well (QW)-based light emitters, such as light-emitting diodes (LEDs) and lasers, of various semiconductor materials experience a reduction in their efficiency when operating at higher temperatures, a phenomenon referred to as “thermal droop.” Among the various claims on the origins of thermal droop, an increased overflow current with increasing temperatures is a common contender. Since overflow of carriers can only occur when the junction voltage 𝑉 Junction approaches the built-in voltage 𝑉 BI of any diodes, we develop a simple method relating the difference between 𝑉 Junction and 𝑉 BI to approximate the upper limit of overflow occurring in QW-based light-emitting diodes. The measured difference between 𝑉 Junction and 𝑉 BI of state-of-the-art commercial blue and green In⁢Ga⁢N-based LEDs at temperatures up to ∼450 K suggests negligible overflow. To further experimentally verify the absence of overflow, we perform temperature-dependent electron emission spectroscopy on the same commercial blue and green LEDs and find no evidence of thermally enhanced overflow carriers up to ∼450 K. In agreement with our claims that 𝑉 Junction must approach 𝑉 BI for overflow to occur, two-dimensional temperature-dependent electrical simulations of violet, blue, and green LEDs including alloy disorder and V-defects demonstrate that overflow can be significant in violet LEDs, where the small band offset between the In⁢Ga⁢N QW and Ga⁢N cladding layers due to the larger QW bandgap requires larger 𝑉 Junction to reach standard operating current densities, thereby approaching 𝑉 BI . By contrast, simulations indicate that overflow is negligible in blue and green LEDs, whose smaller QW bandgaps result in smaller quasi-Fermi levels difference to reach significant carrier injection, resulting in a 𝑉 Junction much smaller than 𝑉 BI up to large operating current densities. Considering that overflow is negligible in blue and longer-wavelength LEDs, and our observations of the large thermal droop occurring at low current densities, where Shockley-Read-Hall (SRH) recombination dominates, we conclude that thermally enhanced SRH processes are the most significant contributor to thermal droop. Finally, we also simulate the carrier densities in the different QWs of a multiple-QW LED and observe a reduction in the total carrier density at a given operating current density, which results in a decrease in the total Auger-Meitner current of the LED from just the thermally enhanced carrier redistribution among QWs without taking any possible additional temperature dependence of their recombination coefficients. Taking all this into account, minimizing thermal droop effects in LEDs can be achieved by a reduction in defect density, using wider band gap p-n junction-defining cladding layers, and operating at higher currents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Selection-bias effects on high-𝑝 𝑇 yield and correlation measurements in oxygen + oxygen collisions

Oxygen + oxygen (O+O) collisions at the BNL Relativistic Heavy Ion Collider (RHIC) and the CERN Large Hadron Collider (LHC) offer a unique experimental opportunity to observe the onset of jet quenching in intermediate relativistic collision systems. As with the smaller proton-nucleus or larger nucleus-nucleus systems, measurements of centrality-selected high-𝑝 T processes in O+O collisions are expected to be sensitive to selection bias effects, which will be necessary to quantify or mitigate before a definitive conclusion on the presence of jet quenching. Using two Monte Carlo heavy-ion event generators, we provide a survey of centrality bias effects on high-𝑝 T yield and correlation measurements. Some highlights of our findings include that (1) bias factors for the accessible kinematic range at RHIC show a nontrivial 𝑝 T dependence, compared to a negligible one at the LHC given the smaller accessible Bjorken-𝑥 range, (2) centrality definitions based on multiplicity are less sensitive to bias effects than those based on the transverse energy, (3) the Angantyr generator gives qualitatively similar but larger-magnitude bias factors than Hijing, and (4) correlation measurements have a much smaller sensitivity to bias effects than do yield measurements. Furthermore, the findings here are intended to guide the experimental design and interpretation of O+O jet quenching and other hard-process measurements.

Hard scattering↗
DOE OSTI2024

Optimal Geometry for Focused Ion Beam-Milled Samples for Direct-Pull Micro-Tensile Testing Performed In Situ in a Scanning Electron Microscope

A thorough procedure was developed to efficiently manufacture dogbone samples using focused ion beam (FIB) milling for micro-tensile testing. A Bruker PI 89 PicoIndenter, Billerica, MA, USA, was used as a case study, although the analysis and results are applicable to other micro-mechanical testing systems capable of mounting a standard, Ø12.7 mm × Ø3.2 mm pin, scanning electron microscopy (SEM) pin stub (Ted Pella, Redding, CA, USA). Nine dogbones were made from an Fe-45Cu alloy additively manufactured using powder-fed laser-directed energy deposition (DED-LB). Testing showed that fracture was confined to the gauge section for all dogbones and that the fracture mode, ductile vs. brittle, was entirely dependent on the grain orientation relative to the loading direction. The analysis showed that the measured plastic strain to failure can vary from >11% (optimal geometry) to <1% (non-optimal geometry) in micro-tensile testing of high-tensile-strength (>1 GPa) metallic materials. Subsequently, a finite element analysis (FEA) was conducted to identify the improved dogbone geometries. A total of ten thousand dogbone geometries were tested, and their dimensions were defined by a set of four adjustable parameters (corner radius, load surface angle, load surface length, and dogbone head length). The gauge width and gauge length were fixed to 4 µm and 10 µm, respectively. Three-dimensional surface plots of the stress concentration as a function of two parameters were used to identify the optimal ranges of parameter values. The addition of maximum width and length constraints, measuring 25 µm and 30 µm, respectively, allowed us to identify an optimal geometry at load surface angles of 30° and 45°. Their respective dimensions (corner radius, load surface length, and dogbone head length) are, in µm, 12, 6, and 7 and 10, 7, and 7. Testing these two optimal geometries with a range of gauge lengths from 4 to 20 µm showed that smaller gauge lengths only slightly reduced the detrimental stress concentration outside the gauge section. However, smaller gauge lengths will notably improve the FIB surface polishing step as tapering is reduced with smaller dogbone lengths.

Chemistry↗
DOE OSTI2024

Validating a microphysical prognostic stratospheric aerosol implementation in E3SMv2 using observations after the Mount Pinatubo eruption

Abstract. This paper describes the addition of a stratospheric prognostic aerosol (SPA) capability – developed with the goal of accurately simulating sulfate aerosol formation and evolution in the stratosphere – in the Department of Energy (DOE) Energy Exascale Earth System Model, version 2 (E3SMv2). The implementation includes changes to the four-mode Modal Aerosol Module microphysics in the stratosphere to allow for larger particle growth and more accurate stratospheric aerosol lifetime following the Pinatubo eruption. E3SMv2-SPA reasonably reproduces stratospheric aerosol lifetime, burden, aerosol optical depth, and top-of-atmosphere flux when compared to remote sensing observations. E3SMv2-SPA also has close agreement with the interactive chemistry–climate model CESM2-WACCM (Community Earth System Model version 2–Whole Atmosphere Community Climate Model) – which has a more complete chemical treatment – and the observationally constrained, prescribed volcanic aerosol treatment in E3SMv2. Global stratospheric aerosol size distributions identify the nucleation and growth of sulfate aerosol from volcanically injected SO2 from both major and minor volcanic eruptions from 1991 to 1993. The modeled aerosol effective radius is consistently lower than satellite and in situ measurements (max differences of ∼ 30 %). Comparisons with in situ size distribution samples indicate that this simulated underestimation in both E3SMv2-SPA and CESM2-WACCM is due to overly small accumulation and coarse-mode aerosols 6–18 months post-eruption, with E3SMv2-SPA simulating ∼ 50 % of the coarse-mode geometric mean diameters of observations 11 months post-eruption. Effective radii from the models and observations are used to calculate offline scattering and absorption efficiencies to explore the implications of smaller simulated aerosol size for the Pinatubo climate impacts. Scattering efficiencies at wavelengths of peak solar irradiance (∼ 0.5 µm) are 10 %–80 % higher for daily samples in models relative to observations through 1993, suggesting higher diffuse radiation at the surface and a larger cooling effect in the models due to the smaller simulated aerosol; absorption efficiencies at the peak wavelengths of outgoing terrestrial radiation (∼ 10 µm) are 15 %–40 % lower for daily samples in models relative to observations, suggesting an underestimation in stratospheric heating in the models due to the smaller simulated aerosol. These potential biases are based on aerosol size alone and do not take into account differences in the aerosol number. The overall agreement of E3SMv2-SPA with observations and its similar performance to the well-validated CESM2-WACCM makes E3SMv2-SPA a viable alternative to simulating climate impacts from stratospheric sulfate aerosols.

Brown, Hunter York (ORCID:0000000218147874)↗
NASA NTRS1973

Iron crystals in lunar breccias

Many of the vugs in the highly recrystallized breccias from Apollos 14, 15, and 16 contain euhedral iron crystals. Three populations have been recognized based on crystal habit. In the first group the trapezohedron predominates and the cube faces are smaller. The second group is characterized by the cube as the dominant form; trapezohedron and tetrahexahedron faces are smaller and about equally developed. The dominant habit of the third group is the octahedron with smaller but equally developed cube and dodecahedron faces. Iron has been mobilized and redistributed in a vapor phase. The euhedral crystals, the abundant growth steps, and the open network of substrate crystals clearly support the concept of growth from a vapor-phase.

Clanton, U. S.↗
NASA NTRS1977

Studies of hydride formation and superconductivity in hydrides of alloys Th-M /M = La, Y, Ce, Zr and Bi/

In order to gain a better insight into both the unusual composition of ThH15 and its superconductivity, an experimental study was conducted to assess the influence of partial replacement of Th in Th4H15 by elements which allow for a systematic alteration of spatial and electronic effects. For this purpose, substituent elements with the same number of valence electrons (4) but of smaller size (Zr) as well as elements with a smaller number of valence electrons (3) and either larger (La) or smaller size (Y) were selected. A few data with Ce and Bi as substituent atoms are also included. The matrix alloys for hydriding were obtained by induction melting under Ar in water-cooled Cu boats. Superconducting transition temperatures are found to decrease on substitution for Th in Th4H15. Hydrides derived from LaH3 by substitution for La by Th do not become superconducting. It is suggested that superconductivity in Th4H15 is connected with a deviation from the exact stoichiometry of Th4H15. A model of unsatisfied valencies may be of more general validity in predicting superconductivity.

Oesterreicher, H.↗
NASA NTRS1978

A high declination search at 8 GHz for compact radio sources

With the Haystack-NRAO interferometer (baseline length of 20 million wavelengths at 3.8 cm) 37 sources were observed whose declinations were above 50 deg. Seven of these sources have compact cores with diameters smaller than 5 milliarcsec and with correlated flux densities greater than about 0.5 Jy; the remaining sources have no cores with flux densities above about 0.3 Jy, the sensitivity limit of the interferometer. Two of the sources with detected compact cores, 4C 67.05 and 3C 418, were also observed with longer-baseline interferometers; the diameter of the core of 4C 67.05 was estimated to be smaller than 1 milliarcsec and that of 3C 418 to be smaller than 0.4 milliarcsec. All diameter estimates were based on an assumed circular Gaussian distribution of radio brightness and refer to the contour with brightness density e to the -1/2 power times that of the center. Positions for the detected sources were also obtained from the interferometric data, the uncertainty in these coordinate estimates ranging from 0.04 to 0.6 arcsec. The compact core detected in 3C 390.3 was found to lie near the center of this extended (approximately 4 arcmin in diameter) double radio source and to be coincident to within 1 arcsec with an N galaxy previously identified with 3C 390.3.

Wittels, J. J.↗
NASA NTRS1979

Delay compensation - Its effect in reducing sampling errors in Fourier spectroscopy

An approximate formula is derived for the spectrum ghosts caused by periodic drive speed variations in a Michelson interferometer. The solution represents the case of fringe-controlled sampling and is applicable when the reference fringes are delayed to compensate for the delay introduced by the electrical filter in the signal channel. Numerical results are worked out for several common low-pass filters. It is shown that the maximum relative ghost amplitude over the range of frequencies corresponding to the lower half of the filter band is typically 20 times smaller than the relative zero-to-peak velocity error, when delayed sampling is used. In the lowest quarter of the filter band it is more than 100 times smaller than the relative velocity error. These values are ten and forty times smaller, respectively, than they would be without delay compensation if the filter is a 6-pole Butterworth.

Zachor, A. S.↗
NASA NTRS1979

A cesium TELEC experiment at Lewis Research Center

The thermoelectronic laser energy converter (TELEC), was studied as a method of converting a 10.6 mm CO2 laser beam into electric power. The calculated characteristics of a TELEC seem to be well matched to the requirements of a spacecraft laser energy conversion system. The TELEC is a high power density plasma device which absorbs an intense laser beam by inverse bremsstrahlung with the plasma electrons. In the TELEC process, electromagnetic radiation is absorbed directly in the plasma electrons producing a high electron temperature. The energetic electrons diffuse out of the plasma striking two electrodes which are in contact with the plasma at the boundaries. These two electrodes have different areas: the larger one is designated as the collector, the smaller one is designated as the emitter. The smaller electrode functions as an electron emitter to provide continuity of the current. Waste heat is rejected from the collector electrode. An experiment was carried out with a high power laser using a cesium vapor TELEC cell with 30 cm active length. Laser supported plasma was produced in the TELEC device during a number of laser runs over a period of several days. Electric power from the TELEC was observed with currents in the range of several amperes and output potentials of less than 1 volt. The magnitudes of these electric outputs were smaller than anticipated but consistent with the power levels of the laser during this experiment.

Britt, E. J.↗
NASA NTRS1953

Maximum Evaporation Rates of Water Droplets Approaching Obstacles in the Atmosphere Under Icing Conditions

When a closed body or a duct envelope moves through the atmosphere, air pressure and temperature rises occur ahead of the body or, under ram conditions, within the duct. If cloud water droplets are encountered, droplet evaporation will result because of the air-temperature rise and the relative velocity between the droplet and stagnating air. It is shown that the solution of the steady-state psychrometric equation provides evaporation rates which are the maximum possible when droplets are entrained in air moving along stagnation lines under such conditions. Calculations are made for a wide variety of water droplet diameters, ambient conditions, and flight Mach numbers. Droplet diameter, body size, and Mach number effects are found to predominate, whereas wide variation in ambient conditions are of relatively small significance in the determination of evaporation rates. The results are essentially exact for the case of movement of droplets having diameters smaller than about 30 microns along relatively long ducts (length at least several feet) or toward large obstacles (wings), since disequilibrium effects are then of little significance. Mass losses in the case of movement within ducts will often be significant fractions (one-fifth to one-half) of original droplet masses, while very small droplets within ducts will often disappear even though the entraining air is not fully stagnated. Wing-approach evaporation losses will usually be of the order of several percent of original droplet masses. Two numerical examples are given of the determination of local evaporation rates and total mass losses in cases involving cloud droplets approaching circular cylinders along stagnation lines. The cylinders chosen were of 3.95-inch (10.0+ cm) diameter and 39.5-inch 100+ cm) diameter. The smaller is representative of icing-rate measurement cylinders, while with the larger will be associated an air-flow field similar to that ahead of an airfoil having a leading-edge radius comparable with that of the cylinder. It is found that the losses are less than 5 percent. It is concluded that such losses are, in general, very small (less than 1 percent) in the case of smaller obstacles (of icing-rate measurement- cylinder size); the motional dynamics are such, however, that exceptions will occur by reason of failure of very small droplets (moving along stagnation lines) to impinge upon obstacle surfaces. In such cases, the droplets will evaporate completely.

Lowell, H. H.↗
NASA NTRS1980

Earth-to-orbit transportation for solar power satellites

The cargo transport capability and the cost of space transportation operations for transportation of solar power satellites (SPS) to space are addressed. The history of SPS launch vehicle evolution is shown. Alternative vehicle designs developed include: (1) a parallel burn, crossfeed configuration; (2) single stage to orbit airbreathing/rocket runway takeoff vehicle concept; and (3) a smaller HLLV concept. The smaller HLLV was analyzed to compare the nonrecurring cost benefits of a less challenging development with the recurring cost increases expected due to losses in efficiency associated with smaller vehicle size. The vehicle payload bay size was selected to be adequate to accommodate the SPS transmitter subarrays fully assembled. The resulting vehicle design is compared with the shuttle, the Saturn V, and the reference SPS HLLV. A nonrecurring savings of at least five billion dollars was obtained with a recurring cost penalty of 3% per SPS. The environmental benefits of the small vehicle were deemed more important than the slight increase in upper atmosphere propellant deposition. It is recommended that the small HLLV be adopted as the SPS reference launch system.

Woodcock, G. R.↗
NASA NTRS1981

Ultraviolet interstellar extinction toward stars in the Orion Nebula and toward HD 147889

The International Ultraviolet Explorer (IUE) was used to obtain low resolution absolute ultraviolet energy distributions for the four Trapezium stars Theta(1) Orionis A, B, C, and D, Theta(2) Orionis A and B, HD 147889, and several unreddened standard stars. The observations for Theta(1) Orionis B reveal a peculiar extended object. The measurements for the rest of the stars were used to derive UV extinction curves. The derived curves are very different from the average galactic curve. The curves for the Orion stars all exhibit smaller than normal middle and far-UV extinctions. Although a 2175 A feature is present, its strength, when normalized to E(B-V), is smaller than in the average galactic curve. In contrast, the curve for HD 147889 has a pronounced 2175 A feature followed by smaller than normal extinction for an inverse wavelength between 5 and 7 per micron.

Bohlin, R. C.↗
NASA NTRS1981

The location and scope of geographic remote sensing training in the United States

Maps displaying the distribution of graduate departments of geography in the United States and enrollments in remote sensing courses in all geography departments during the past two calendar years were compiled. It was anticipated that the two distributions would show a marked similarity since remote sensing is a relatively new geographic tool requiring specialized training to use as well as equipment not normally found in most geography departments. Thus only the larger graduate departments can afford to devote time and resources to this specialty. A broad correspondence does exist between the graduate departments of geography and the courses in remote ensing. However, the correlation is far from complete and the exceptions are frequent and large enough to cast doubt upon the accuracy of the original hypothesis. Whereas many large departments do offer courses in remote sensing, many smaller colleges and universities do also. A number of possible explanations can be offered for the discrepancies: (1) course titles, (2) the liberal arts orientation of geography departments in many universities, (3) job-oriented skills which many smaller departments have emphasized, and (4) in the tight job market many new graduates of even the larger departments have had to accept position in smaller departments and colleges.

Hawley, A. J.↗
NASA NTRS1983

Some results from studies on the effects of weightlessness on the growth of epiphytic orchids

Epidendrum orchids were placed in a Malakhit-2 micro-greenhouse aboard the Soyuz-36-Salyut-6 space station to test their growth under weightless conditions. Growth occurred but was less than in control plants left on Earth; cells were smaller and parenchymal development slowed in all tissues. Stems, roots, and leaves were smaller. The number of stomas on the leaves was about the same as in the controls, but, because of the smaller leaf size, there were more per unit area. A modeling experiment using a clinostat revealed a large decrease in gibberellin activity and auxin activity. It was assumed that weightlessness primarily affects gibberellin biosynthesis, inhibiting cell growth. Reestablishment of growth compound activity upon return of the plants to Earth was indicated by the fact that the orchids resumed growth thereafter.

Cherevchenko, T. M.↗
NASA NTRS1982

Effects of chronic acceleration on body composition

Studies of the centrifugation of adult rats showed an unexpected decrease in the mass of fat-free muscle and bone, in spite of the added load induced by centrifugation. It is suggested that the lower but constant fat-free body mass was probably regulated during centrifugation. Rats placed in weightless conditions for 18.5 days gave indirect but strong evidence that the muscle had increased in mass. Other changes in the rats placed in weightless conditions included a smaller fraction of skeletal mineral, a smaller fraction of water in the total fat-free body, and a net shift of fluid from skin to viscera. Adult rats centrifuged throughout the post-weaning growth period exhibited smaller masses of bone and central nervous system (probably attributable to slower growth of the total body), and a larger mass of skin than controls at 1 G. Efforts at simulating the effects of weightlessness or centrifugation on the body composition of rats by regimens at terrestrial gravity were inconclusive.

Pitts, G. C.↗