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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes

The development of experimental methods and apparatuses capable of promoting atomically precise material manipulations holds great promise for realizing the ultimate limit of feature miniaturization in materials and devices. The ability to modify materials atom by atom is anticipated to usher in new technologies in areas as diverse as separation science, medicine, and quantum information science. Historically, scanning probe-based techniques have been the most prominent approaches in this space. However, these methods are best suited for the manipulation of surface-exposed regions of materials, as the strong perturbations required for bond scission are delivered most effectively to atoms in the near-proximity to the scanning probe. In contrast, convergent electron beams with energies tuned slightly below the threshold for inducing irreversible knock-on damage have recently been employed (within scanning transmission electron microscopy) to promote atomic-scale bond rearrangements in various beam-stable solids. Currently, however, the efficiency and selectivity of beam-induced atomic manipulation processes with focused electron beams are such that long irradiation times are required to induce a desired atomic rearrangement. With a better understanding of the underlying physics dictating the outcome of a given irradiation event, methods can be devised to improve the efficiency of these techniques so that their promise can be fully realized through widespread adoption.To this end, this Account details our recent efforts to develop and apply tractable first-principles simulation approaches for studying the response of materials to electric beam-like external electric potentials applied in real space. We briefly review the concepts and capabilities in the area of atomically precise materials manipulation and review the early demonstrations of accomplishments in this area, focusing on studies using scanned convergent electron beam probes in particular. We expound upon the depth of the challenge and identify critical shortcomings of theoretical methods that have previously been employed in the simulation of beam-induced processes. We then describe the computational methods that we have generalized from the concepts and tools most commonly applied to the study of molecular photochemistry and how our adaptations of these methods can be employed to capture the relevant dynamical phenomena for beam-induced processes ranging from the initial electron scattering to the ensuing multistate reactions. Here, we contextualize these methods within the current state of the art in this area, which has historically focused primarily on the simulation of inelastic image formation in the electron microscope for the purpose of interpreting the results of quantitative electron microscopy experiments. We demonstrate that the spatial distribution of state-specific excitation rates due to the presence of an external (probe) electric charge is inhomogeneous, such that irradiation at particular locations in materials can favor specific electronic transitions (and disallow others). In addition to the potential for excited-state reaction pathways to be accessed through the initial inelastic scattering of the tightly focused electron beam from the targeted atoms, we also identify favorable conditions for the electronically nonadiabatic evolution of the highly vibrationally excited system to open complex multistate reaction pathways. Implications of the early results for understanding the mechanisms and potential routes to improved efficiency and selectivity in beam-induced reactions are discussed. We conclude with a summary of the current state of theory and modeling capabilities in this area and provide our perspective on future directions for theoretical and experimental developments that we view as crucial to advancing the use of convergent electron beams in mode-specific, atomically precise platforms for direct-write materials modifications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Unprecedented Shifts in Hydrology Are Emerging Across California's Critical Basins: An Evaluation From 0.5 to 3.5°C

With advances in climate models and downscaling techniques, stakeholders anticipate high-resolution analysis to inform regional to local changes in water management. Here, we produce hydrologic projections from an ensemble of Earth System Models (ESMs) that were selected and downscaled to support California's 5th Climate Assessment. An ensemble of 19 ESMs was downscaled to a 3-km resolution across California using a statistical-dynamical downscaling approach and subsequently run through two calibrated hydrology models. Although California has been extensively studied in the context of climate change, we provide the first evaluation of the warming thresholds at which hydroclimate metrics demonstrate statistically significant shifts. We show that present-day to near-term warming levels in Klamath and Northern Sierra Nevada basins, which serve as a critical source of water for California, show statistically significant decreases in snowfall and peak snowpack and associated decreases in summer snowmelt and runoff. More generally, shifts in these hydroclimate metrics occur for intermediate elevation basins ranging from 1,315 to 1,455 m (4,314.3–4,773.6 ft), while the warming level of emergence is delayed for lower and higher elevation basins. We also find that several basins already demonstrate significant increases in 5- to 100-year runoff intensities, primarily due to the increasing influence of precipitation falling as rain. Hydroclimate metrics with trends that demonstrate near-term warming levels of emergence are reflected in reanalysis-based observations, suggesting California is entering a fundamentally different hydroclimate regime. While this will likely stress California's water management, the research provided can support when to implement adaptation efforts.

Bass, B. [Univ. of California, Los Angeles, CA (Un↗
DOE OSTI2023

Suppressing parametric instabilities in direct-drive inertial-confinement-fusion plasmas using broadband laser light

It has long been recognized that broadband laser light has the potential to control parametric instabilities in inertial-confinement-fusion (ICF) plasmas. Here, we use results from laser-plasma-interaction simulations to estimate the bandwidth requirements for mitigating the three predominant classes of instabilities in direct-drive ICF implosions: cross-beam energy transfer (CBET), two-plasmon decay (TPD), and stimulated Raman scattering (SRS). We find that for frequency-tripled, Nd:glass laser light, a bandwidth of 8.5 THz can significantly increase laser absorption by suppressing CBET, while ∼13 THz is needed to mitigate absolute TPD and SRS on an ignition-scale platform. None of the glass lasers used in contemporary ICF experiments, however, possess a bandwidth greater than 1 THz and reaching larger values requires the use of an auxiliary broadening technique such as optical parametric amplification or stimulated-rotational-Raman scattering. An arguably superior approach is the adoption of an argon-fluoride (ArF) laser as an ICF driver. Besides having a broad bandwidth of ∼10 THz, the ArF laser also possesses the shortest wavelength (193 nm) that can scale to the high energy/power required for ICF—a feature that helps to mitigate parametric instabilities even further. We show that these native properties of ArF laser light are sufficient to eliminate nearly all CBET scattering in a direct-drive target and also raise absolute TPD and SRS thresholds well above those for broadband glass lasers. The effective control of parametric instabilities with broad bandwidth is potentially a “game changer” in ICF because it would enable higher laser intensities and ablation pressures in future target designs.

Bates, J. W. (ORCID:0000000188087240)↗
NASA NTRS1986

Scaling of the beam plasma discharge for low magnetic fields

A theoretical analysis of the scaling law and the value of the threshold current for beam plasma discharge (BPD) is presented, based on the requirement for an absolute instability near the plasma frequency. It is shown that both the scaling law as well as the numerical values of Ic are consistent with the experimental data, in the low pressure regimes and for weak magnetic field experiments if the dominant particle loss mechanism is due to Bohm diffusion. The implications of the findings to electron injection in space are discussed.

Papadopoulos, K.↗
NASA NTRS1988

Space communication link propagation data for selected cities within the multiple beam and steerable antenna coverage areas of the advanced communications technology satellite

Rain attenuation propagation data for 68 cities within the coverage area of the multiple beam and steerable antennas of the Advanced Communications Technology Satellite (ACTS) are presented. These data provide the necessary data base for purposes of communication link power budgeting and rain attenuation mitigation controller design. These propagation parameters are derived by applying the ACTS Rain Attenuation Prediction Model to these 68 locations. The propagation parameters enumerated in tabular form for each location are as follows: (1) physical description of the link and location (e.g., latitude, longitude, antenna elevation angle, etc.), link availability versus attenuation margin (also in graphical form), fading time across fade depths of 3, 5, 8, and 15 dB versus fade duration, and required fade control response time for controller availabilities of 99.999, 99.99, 99.9, and 99 percent versus sub-threshold attenuation levels. The data for these specific locations can be taken to be representative of regions near these locations.

Manning, Robert M.↗
NASA NTRS1991

Lunar neutron leakage fluxes as a function of composition and hydrogen content

Areas of the moon that might have enhanced concentrations of hydrogen are discussed. The fluxes of thermal, epithermal, and fast neutrons escaping from the lunar surface were calculated for eight different compositions and several hydrogen contents. These flux ratios depend on composition and are very sensitive to the hydrogen content. Their measurement using flight-proven techniques from lunar orbit should allow detection and identification of hydrogen residing in either permanently shaded cold traps near the lunar poles or mature regoliths. Knowledge of composition, especially of Fe and Ti, improves the thresholds for hydrogen detection and also could allow identification of Gd and Sm.

Feldman, W. C.↗
NASA NTRS1993

Electro-Optical Resonant Phase Modulator

Electro-optical phase modulator includes electro-optical crystal in resonant cavity suitable for use in transmitting digital data on laser beam at data rate of 10 MHz. Switching voltages applied to crystal, thereby switching cavity onto and off resonance, and large phase dispersion occurring near resonance provides output phase modulation. Driving voltages smaller than those of nonresonant modulators. Laser-damage thresholds of apparatus, incorporating bulk optics, inherently greater than modulators based on integrated optics.

Chen, Chien-Chung↗
NASA NTRS2002

Vibration Reduction of Helicopter Blade Using Variable Dampers: A Feasibility Study

In the report, the investigation of controlling helicopter-blade lead-lag vibration is described. Current practice of adding passive damping may be improved to handle large dynamic range of the blade with several peaks of vibration resonance. To minimize extra-large damping forces that may damage the control system of blade, passive dampers should have relatively small damping coefficients, which in turn limit the effectiveness. By providing variable damping, a much larger damping coefficient to suppress the vibration can be realized. If the damping force reaches the maximum allowed threshold, the damper will be automatically switched into the mode with smaller damping coefficient to maintain near-constant damping force. Furthermore, the proposed control system will also have a fail-safe feature to guarantee the basic performation of a typical passive damper. The proposed control strategy to avoid resonant regions in the frequency domain is to generate variable damping force in combination with the supporting stiffness to manipulate the restoring force and conservative energy of the controlled blade system. Two control algorithms are developed and verified by a prototype variable damper, a digital controller and corresponding algorithms. Primary experiments show good potentials for the proposed variable damper: about 66% and 82% reductions in displacement at 1/3 length and the root of the blade respectively.

Lee, George C.↗
NASA NTRS2007

Temperature Evolution in Excitonic Absorptions of Cd(0.96)Zn(0.04) Materials

We report cryogenic optical properties of Cd(0.96)Zn(0.04)Te wafers that are used as substrate seed layers in HgCdTe focal-plane array detectors. These studies are motivated by the fact that the substrate optical properties influence the overall detector performance. The studies consist of measuring the sample frequency dependent transmittance (T) and reflectance (R) above and below the optical band-gap in the UV/Visible and infrared frequency ranges, and with temperature variation of the sample from 5 to 300 K. These measurements show that the optical gap near 1.49 eV at 300 K increases to 1.62 eV at 5 K. Finally, we observe sharp absorption peaks near this gap energy at low temperatures. The close proximity of these peaks to the optical transition threshold suggests that they originate from the creation of bound electron-hole pairs or excitons. The decay of these excitonic absorptions may contribute to a photoluminescence and transient background response of these back-illuminated HgCdTe CCD detectors.

Quijada, Manuel A.↗
NASA NTRS2007

Temperature Evolution of Excitonic Absorptions in Cd(1-x)Zn(x)Te Materials

The studies consist of measuring the frequency dependent transmittance (T) and reflectance (R) above and below the optical band-gap in the UV/Visible and infrared frequency ranges for Cd(l-x),Zn(x),Te materials for x=0 and x=0.04. Measurements were also done in the temperature range from 5 to 300 K. The results show that the optical gap near 1.49 eV at 300 K increases to 1.62 eV at 5 K. Finally, we observe sharp absorption peaks near this gap energy at low temperatures. The close proximity of these peaks to the optical transition threshold suggests that they originate from the creation of bound electron-hole pairs or excitons. The decay of these excitonic absorptions may contribute to a photoluminescence and transient background response of these back-illuminated HgCdTe CCD detectors.

Quijada, Manuel A.↗
NASA NTRS2017

Dropsonde Observations of Total Integrated Water Vapor Transport within North Pacific Atmospheric Rivers

A0.0ircraft dropsonde observations provide the most comprehensive measurements to date of horizontal water vapor transport in atmospheric rivers (AR). The CalWater experimen0 t 0.0recently more than tripled the number of ARs probed with the required measurements. This study uses vertical profiles of water vapor, wind, and pressure obtained from 304 dropsondes across 21 ARs. On average, total water vapor transport (TIVT) in an AR was 4.7108 2108 kg s-1. This magnitude is 2.6 times larger than the average discharge of liquid water from the Amazon River. The mean AR width was 890 270 km. Subtropical ARs contained larger IWV but weaker winds than midlatitude ARs, although average TIVTs were nearly the same. Mean TIVTs calculated by defining the lateral edges of ARs using an IVT-threshold versus an IWV-threshold produced results that differed by less than 10 across all cases, but did vary between midlatitudes and subtropical regions.

water vapor↗
NASA NTRS1972

A simulation of saltation dynamics with application to terrestrial and Martian model surfaces.

The feasibility of predicting the saltation threshold from a dynamic model of the saltation process is demonstrated. The model is based on mechanical equations that describe the trajectories of particles (sand grains) near the ground-atmosphere interface. The equations of particle motion are formulated in terms of forces and moments. The forces employed are based on theoretical and experimental results obtained for continuum flow. Surface structuring analytics and simulated fluid turbulence further modify the particle behavior. The model is used to predict the threshold velocities on Mars.

Andres, R. M.↗
NASA NTRS1995

Neutron measurements in near-Earth orbit with COMPTEL

The fast neutron flux in near-Earth orbit has been measured with the COMPTEL instrument on the Compton Gamma Ray Observatory (CGRO). For this measurement one of COMPTEL's seven liquid scintillator modules was used as an uncollimated neutron detector with threshold of 12.8 MeV. The measurements cover a range of 4.8 to 15.5 GV in vertical cutoff rigidity and 3 deg to 177 deg in spacecraft geocenter zenith angle. One of the measurements occurred near the minimum of the deepest Forbush decrease ever observed by ground-level neutron monitors. After correction for solar modulation, the total flux is well fitted by separable functions in rigidity and zenith angle. With the spacecraft pointed near the nadir the flux is consistent with balloon measurements of the atmospheric neutron albedo. The flux varies by about a factor of 4 between the extremes of rigidity and a factor of 2 between the extremes of zenith angle. The effect of the spacecraft mass in shielding the detector from the atmospheric neutron albedo is much more important than its role as a source of additional secondary neutrons. The neutron spectral hardness varies little with rigidity or zenith angle and lies in the range spanned by earlier atmospheric neutron albedo measurements.

Morris, D. J.↗
DOE OSTI2022

Antarctic lake phytoplankton and bacteria from near‐surface waters exhibit high sensitivity to climate‐driven disturbance

Abstract The McMurdo Dry Valleys (MDVs), Antarctica, represent a cold, desert ecosystem poised on the threshold of melting and freezing water. The MDVs have experienced dramatic signs of climatic change, most notably a warm austral summer in 2001–2002 that caused widespread flooding, partial ice cover loss and lake level rise. To understand the impact of these climatic disturbances on lake microbial communities, we simulated lake level rise and ice‐cover loss by transplanting dialysis‐bagged communities from selected depths to other locations in the water column or to an open water perimeter moat. Bacteria and eukaryote communities residing in the surface waters (5 m) exhibited shifts in community composition when exposed to either disturbance, while microbial communities from below the surface were largely unaffected by the transplant. We also observed an accumulation of labile dissolved organic carbon in the transplanted surface communities. In addition, there were taxa‐specific sensitivities: cryptophytes and Actinobacteria were highly sensitive particularly to the moat transplant, while chlorophytes and several bacterial taxa increased in relative abundance or were unaffected. Our results reveal that future climate‐driven disturbances will likely undermine the stability and productivity of MDV lake phytoplankton and bacterial communities in the surface waters of this extreme environment.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2022

Dependence of Energetic Storm Particle Heavy Ion Peak Intensities and Spectra on Source CME Longitude and Speed

We examine variations in energetic storm particle (ESP) heavy ion peak intensities and energy spectra at CME-driven interplanetary shocks. We focus on their dependence with heliolongitude relative to the source region of their associated CMEs, and with CME speed, for events observed in Solar Cycle 24 at the STEREO-A, STEREO-B, and/or ACE spacecraft. We find that observations of ESP events at 1 au are organized by longitude relative to their CME solar source. The ESP event longitude distribution also showed organization with CME speed. The near-Sun CME speeds (V i ) for these events ranged from ∼560 to 2650 km s −1 while the average CME transit speeds to 1 au were significantly slower. The angular width of the events had a clear threshold at V i of ∼1300 km s −1 , above which events showed significantly larger angular extension compared to events with speeds below. High-speed events also showed larger heavy ion peak intensities near the nose of the shock compared to the flanks while their spectral index was smaller near the nose and larger near the flanks. This organization for events with V i < 1300 km s −1 was not as clear. These ESP events were observed over a narrower range of longitudes though the heavy ion peak intensities still appeared largest near the nose of the shock. Their heavy ion spectra showed no clear organization with longitude. These observations highlight the impact of spacecraft position relative to the CME source longitude and Vi on the properties of ESP events at 1 au.

Solar energetic particles↗
DOE OSTI2024

On plasticity-enhanced interfacial toughness in bonded joints

Here, the performance and reliability of many structures and components depend on the integrity of interfaces between dissimilar materials. Interfacial toughness Γ is the key material parameter that characterizes resistance to interfacial crack growth, and Γ is known to depend on many factors including temperature. For example, previous work showed that the toughness of an epoxy/aluminum interface decreased 40 % as the test temperature was increased from -60 °C to room temperature (RT). Interfacial integrity at elevated temperatures is of considerable practical importance. Recent measurements show that instead of continuing to decrease with increasing temperature, Γ increases when test temperature is above RT. Cohesive zone finite element calculations of an adhesively bonded, asymmetric double cantilever beam specimen of the type used to measure Γ suggest that this increase in toughness may be a result of R-curve behavior generated by plasticity-enhanced toughening during stable subcritical crack growth with interfacial toughness defined as the critical steady-state limit value. In these calculations, which used an elastic-perfectly plastic epoxy model with a temperature-dependent yield strength, the plasticity-enhanced increase in Γ above its intrinsic value Γ o depended on the ratio of interfacial strength σ* to the yield strength σyb of the bond material. There is a nonlinear relationship between Γ/Γ o and σ*/σ yb with the value Γ/Γ o increasing rapidly above a threshold value of σ*/σ yb . The predicted increase in toughness can be significant. For example, there is nearly a factor of two predicted increase in Γ/Γ o during micrometer-scale crack-growth when σ*/σ yb = 2 (a reasonable choice for σ*/σ yb ). Furthermore, contrary to other reported results, plasticity-enhanced toughening can occur prior to crack advance as the cohesive zone forms and the peak stress at the tip of the original crack tip translates to the tip of the fully formed cohesive zone. These results suggest that plasticity-enhanced toughening should be considered when modeling interfaces at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗