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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Including contributions from entanglement islands to the reflected entropy

Recent work has demonstrated the need to include contributions from entanglement islands when computing the entanglement entropy in quantum field theory states coupled to regions of semiclassical gravity. We propose a new formula for the reflected entropy that includes additional contributions from such islands. We derive this formula from the gravitational path integral by finding additional saddles that include generalized replica wormholes. We also demonstrate that our covariant formula satisfies all the inequalities required of the reflected entropy. We use this formula in various examples that demonstrate its relevance in illustrating the structure of multipartite entanglement that are invisible to the entropies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Photoselective isotope fractionation dynamics of N 2 with cosmo and atmospheric chemistry perspectives

Stable isotope ratio measurements provide valuable insights into a broad range of natural processes, from planetary atmospheres and climate to interstellar chemistry. Nitrogen, which has two stable isotopes, exhibits varying isotope ratios across the solar system. To model these observations, the isotope fraction as a function of energy is essential. At the Advanced Light Source (ALS), we measured the photodissociation of molecular nitrogen (N 2 ) with vacuum UV photons where a single photon is sufficiently energetic to dissociate the strong bond. The nitrogen atoms produced are scavenged with H 2 to form ammonia, whose isotopic makeup is determined. Blending the experiments with dynamical computations that include the shielding of light, we examine the isotopic composition and electronic atomic states produced. The measured photodissociation of N 2 at a natural isotopic composition with a frequency broad light beam exceptionally strongly favors the formation of the heavier nitrogen isotope, 15 N. Computations concur and suggest that the maximum in the quantum yield reflects significant variations in the specific electronic quantum states of the product N atoms that have quite different reactivities. Our quantum computations show that at similar energies, photodissociation of 14 N 14 N and 15 N 14 N can lead to different product channels. The computed dynamics include extensive state-selective spin–orbit and nonadiabatic couplings affecting the light absorption and dissociation pathways that proceed via the triplet manifold of states. Our results are relevant for future exploration missions, both in situ and sample-return and for other molecules such as O 2 and CO.

Komarova, Ksenia [Hebrew Univ. of Jerusalem (Israe↗
DOE OSTI2019

Rates of adsorption and desorption: Entropic contributions and errors due to mean-field approximations

We have performed exact classical rate calculations to compute adsorption and desorption rate constants with a model representative of a real system. We compute the desorption rate using transition-state theory by taking the dividing-surface far from the surface of the solid. We find that using a mean-field assumption, i.e., applying potential of mean force to transition state theory, could lead to two orders-of-magnitude errors in the rate constant owing to large fluctuations in the desorption barrier. Furthermore, we compute the adsorption rate by including a dynamical factor which reflects the probability of sticking to the solid surface. We find that the sticking probability is highly sensitive to the coverage. Also, we find that the adsorption rate computed from the mean-field assumption is not very different from the exact adsorption rate. We also compute entropic contribution to desorption rates and compare it to that obtained from two limiting models of adsorption—2D ideal gas and 2D ideal lattice gas. We show that at high temperatures (700 K), the entropic contribution to desorption rates computed from the exact calculations is very close to that obtained from the 2D ideal gas model. However, for lower to intermediate temperatures from 200 K to 500 K, the entropic contributions cover a wide range which lies in between the two limiting models and could lead to over two-orders-of-magnitude errors in the rate coefficient.

Activation energies↗
DOE OSTI2022

Computational Imaging for Intelligence in Highly Scattering Aerosols (Final Report)

Natural and man-made degraded visual environments pose major threats to national security. The random scattering and absorption of light by tiny particles suspended in the air reduces situational awareness and causes unacceptable down-time for critical systems and operations. To improve the situation, we have developed several approaches to interpret the information contained within scattered light to enhance sensing and imaging in scattering media. These approaches were tested at the Sandia National Laboratory Fog Chamber facility and with tabletop fog chambers. Computationally efficient light transport models were developed and leveraged for computational sensing. The models are based on a weak angular dependence approximation to the Boltzmann or radiative transfer equation that appears to be applicable in both the moderate and highly scattering regimes. After the new model was experimentally validated, statistical approaches for detection, localization, and imaging of objects hidden in fog were developed and demonstrated. A binary hypothesis test and the Neyman-Pearson lemma provided the highest theoretically possible probability of detection for a specified false alarm rate and signal-to-noise ratio. Maximum likelihood estimation allowed estimation of the fog optical properties as well as the position, size, and reflection coefficient of an object in fog. A computational dehazing approach was implemented to reduce the effects of scatter on images, making object features more readily discernible. We have developed, characterized, and deployed a new Tabletop Fog Chamber capable of repeatably generating multiple unique fog-analogues for optical testing in degraded visual environments. We characterized this chamber using both optical and microphysical techniques. In doing so we have explored the ability of droplet nucleation theory to describe the aerosols generated within the chamber, as well as Mie scattering theory to describe the attenuation of light by said aerosols, and correlated the aerosol microphysics to optical properties such as transmission and meteorological optical range (MOR). This chamber has proved highly valuable and has supported multiple efforts inclusive to and exclusive of this LDRD project to test optics in degraded visual environments. Circularly polarized light has been found to maintain its polarization state better than linearly polarized light when propagating through fog. This was demonstrated experimentally in both the visible and short-wave infrared (SWIR) by imaging targets made of different commercially available retroreflective films. It was found that active circularly polarized imaging can increase contrast and range compared to linearly polarized imaging. We have completed an initial investigation of the capability for machine learning methods to reduce the effects of light scattering when imaging through fog. Previously acquired experimental long-wave images were used to train an autoencoder denoising architecture. Overfitting was found to be a problem because of lack of variability in the object type in this data set. The lessons learned were used to collect a well labeled dataset with much more variability using the Tabletop Fog Chamber that will be available for future studies. We have developed several new sensing methods using speckle intensity correlations. First, the ability to image moving objects in fog was shown, establishing that our unique speckle imaging method can be implemented in dynamic scattering media. Second, the speckle decorrelation over time was found to be sensitive to fog composition, implying extensions to fog characterization. Third, the ability to distinguish macroscopically identical objects on a far-subwavelength scale was demonstrated, suggesting numerous applications ranging from nanoscale defect detection to security. Fourth, we have shown the capability to simultaneously image and localize hidden objects, allowing the speckle imaging method to be effective without prior object positional information. Finally, an interferometric effect was presented that illustrates a new approach for analyzing speckle intensity correlations that may lead to more effective ways to localize and image moving objects. All of these results represent significant developments that challenge the limits of the application of speckle imaging and open important application spaces. A theory was developed and simulations were performed to assess the potential transverse resolution benefit of relative motion in structured illumination for radar systems. Results for a simplified radar system model indicate that significant resolution benefits are possible using data from scanning a structured beam over the target, with the use of appropriate signal processing.

58 GEOSCIENCES↗
DOE OSTI2015

Crystallographic and Computational Analyses of AUUCU Repeating RNA That Causes Spinocerebellar Ataxia Type 10 (SCA10)

Spinocerebellar ataxia type 10 (SCA10) is caused by a pentanucleotide repeat expansion of r(AUUCU) within intron 9 of the ATXN10 pre-mRNA. The RNA causes disease by a gain-of-function mechanism in which it inactivates proteins involved in RNA biogenesis. Spectroscopic studies showed that r(AUUCU) repeats form a hairpin structure; however, there were no high-resolution structural models prior to this work. Herein, we report the first crystal structure of model r(AUUCU) repeats refined to 2.8 Å and analysis of the structure via molecular dynamics simulations. The r(AUUCU) tracts adopt an overall A-form geometry in which 3 × 3 nucleotide 5'UCU3'/3'UCU5' internal loops are closed by AU pairs. Helical parameters of the refined structure as well as the corresponding electron density map on the crystallographic model reflect dynamic features of the internal loop. The computational analyses captured dynamic motion of the loop closing pairs, which can form single-stranded conformations with relatively low energies. Overall, the results presented here suggest the possibility for r(AUUCU) repeats to form metastable A-from structures, which can rearrange into single-stranded conformations and attract proteins such as heterogeneous nuclear ribonucleoprotein K (hnRNP K). Here, the information presented here may aid in the rational design of therapeutics targeting this RNA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Applying the FAIR Principles to computational workflows

Recent trends within computational and data sciences show an increasing recognition and adoption of computational workflows as tools for productivity and reproducibility that also democratize access to platforms and processing know-how. As digital objects to be shared, discovered, and reused, computational workflows benefit from the FAIR principles, which stand for Findable, Accessible, Interoperable, and Reusable. The Workflows Community Initiative’s FAIR Workflows Working Group (WCI-FW), a global and open community of researchers and developers working with computational workflows across disciplines and domains, has systematically addressed the application of both FAIR data and software principles to computational workflows. We present recommendations with commentary that reflects our discussions and justifies our choices and adaptations. These are offered to workflow users and authors, workflow management system developers, and providers of workflow services as guidelines for adoption and fodder for discussion. The FAIR recommendations for workflows that we propose in this paper will maximize their value as research assets and facilitate their adoption by the wider community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Polymorphism of ScBO{sub 3} at the Solid Phase Synthesis from Amorphous Precursors

Detailed X-ray studies of changes in the structure of the scandium orthoborate ScBO{sub 3} in the process of serial isothermal annealing of the initial charge in the form of amorphous precursor were carried out. It was shown that upon successive annealing of the amorphous precursor, the crystalline phase first forms at an annealing temperature of 710°C, the positions of the reflections of which do not coincide with the positions that of the known calcite structure. This phase exists in a very narrow temperature range (≈30°C) and, when the annealing temperature is increased to 750°C, it completely transfers to the known rhombohedral phase of calcite. Using the ENDEAVOR software, the cell parameters, atom positions in the cell, and the spatial symmetry group of the new phase were determined. It turned out that the new phase corresponds to the hexagonal structure of the faterite (S.G. P63/mmc), known for other orthoborates of rare-earth elements (REE).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Nanostructure‐Derived Antireflectivity in Leafhopper Brochosomes

Understanding how insect‐derived biomaterials interact with light has led to new advances and interdisciplinary insights in entomology and physics. Leafhoppers are insects that coat themselves with highly ordered biological nanostructures known as brochosomes. Brochosomes are thought to provide a range of protective properties to leafhoppers, such as hydrophobicity and antireflectivity, which has inspired the development of synthetic brochosomes that mimic their structures. Despite recent progress, the high antireflective properties of brochosome structures are not fully understood. Herein, a combination of experiments and computational modeling is used to understand the structure‐, material‐, and polarization‐dependent optical properties of brochosomes modeled on the geometries found in three leafhopper species. The results qualitatively represent that light interference interaction with nanostructures naturally occurring in brochosomes is responsible for the spectral tuning and the asymmetric line shape of the reflectance spectra. Whereas prior work has focused on the computational modeling of idealized pitted particles, this work shows that light–matter interactions with brochosome structures can be tuned by varying the geometry of their cage‐like nanoscale features and by changing the arrangement of multiparticle assemblies. Broadly, this work establishes principles for the guided design of new optically active materials inspired by these unique insect nanostructures.

Banerjee, Progna↗
DOE OSTI2013

Testing Vpin on Big Data Response to Reflecting on the Vpin Dispute

The authors of this note are computer scientists and mathematicians from Lawrence Berkeley National Laboratory. Most of us are specialists in high-performance computing. In 2011, at the suggestion of a CFTC commissioner, we started examining the effectiveness of VPIN as a leading indicator of unusual market events such as the “Flash Crash” of 2010. The preliminary result of that work was published as a conference paper. Our work was the first to show that VPIN could generate strong signals based on trading records of individual stocks. On a number of stocks, VPIN generated strong signals more than an hour before the “Flash Crash.” This lead-time could be valuable for market makers, regulators and traders in general. To further test the effectiveness of VPIN, we recently expanded our tests to a much larger set of test data, including the trading records of the 94 most liquid futures contracts from beginning of 2007 to middle of 2012. We set out to verify the following hypothesis: the volatility of trading is higher than the average in a time window (we call the event horizon) after VPIN value crosses a threshold. Our work carefully examined the parameters controlling the computation of VPIN as well as the event horizon and the VPIN threshold. In this largest-ever study of a leading indicator based on market microstructure, we examined 16,000 combinations of these parameters, and found that the average false positive rate can be reduced to 7%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Computational design of mechanically coupled axle-rotor protein assemblies

Natural molecular machines contain protein components that undergo motion relative to each other. Designing such mechanically constrained nanoscale protein architectures with internal degrees of freedom is an outstanding challenge for computational protein design. Here we explore the de novo construction of protein machinery from designed axle and rotor components with internal cyclic or dihedral symmetry. We find that the axle-rotor systems assemble in vitro and in vivo as designed. Using cryo–electron microscopy, we find that these systems populate conformationally variable relative orientations reflecting the symmetry of the coupled components and the computationally designed interface energy landscape. These mechanical systems with internal degrees of freedom are a step toward the design of genetically encodable nanomachines.

Science & Technology - Other Topics↗
DOE OSTI2019

Using solar availability factors to adjust cool-wall energy savings for shading and reflection by neighboring buildings

The extent to which a solar-reflective “cool” wall can reduce a building's cooling load in summer or increase its heating load in winter scales with the wall's incident solar radiation, or solar availability. We assess how the solar availability at the wall of a central (modeled) building is affected by a neighboring wall across an urban canyon by calculating the central wall's solar availability factor (SAF), defined as the ratio of sunlight incident on the central wall in the presence of the neighboring wall to that incident in the absence of the neighboring wall. Cool-wall heating, ventilation, and air conditioning (HVAC) energy savings simulated for an isolated central building (no neighbors) can be multiplied by SAFs to account for interactions with neighboring walls. Monthly values of SAF were evaluated in 17 climates across the United States, including three in California, for north, east, south, and west central walls, over a wide range of canyon aspect ratio (height/width). Results for four representative aspect ratios—0.2, 1, 2, and 10—are presented. In Fresno, CA, monthly SAF ranges from 0.90 to 0.96 for central walls facing north, east, south, or west when the aspect ratio is 0.2 (two-story single-family homes across a street) and both the central and neighboring walls are conventional (albedo 0.25). Monthly SAFs decrease as aspect ratio rises, falling to 0.06–0.24 at an aspect ratio of 10 (adjacent 10-story buildings on the same side of the street). An example worked for a two-story single-family home in Fresno on the west side of a residential street yields SAFs of 0.47 (north), 0.92 (east), 0.50 (south), and 0.63 (west) to apply to the cool-wall annual HVAC energy savings computed for an isolated central building. Shading and reflection reduce the home's annual HVAC energy cost savings by 31%.

14 SOLAR ENERGY↗
DOE OSTI2019

Intelligent Metasurfaces with Continuously Tunable Local Surface Impedance for Multiple Reconfigurable Functions

Electromagnetic metasurfaces can be characterized as intelligent if they are able to perform multiple tunable functions, with the desired response being controlled by a computer influencing the individual electromagnetic properties of each metasurface inclusion. Here, we present an example of an intelligent metasurface that operates in the reflection mode in the microwave frequency range. We numerically show that, without changing the main body of the metasurface, we can achieve tunable perfect absorption and tunable anomalous reflection. The tunability features can be implemented using mixed-signal integrated circuits (ICs), which can independently vary both the resistance and reactance, offering complete local control over the complex surface impedance. The ICs are embedded in the unit cells by connecting two metal patches over a thin grounded substrate and the reflection property of the intelligent metasurface can be readily controlled by a computer. Our intelligent metasurface can have a critical influence on future space-time modulated metasurfaces and a multitude of applications, such as beam steering, energy harvesting, and communications.

42 ENGINEERING↗
DOE OSTI2015

The TOP500 List and Progress in High-Performance Computing

The TOP500 list has enjoyed incredible success as a metric for supercomputing performance and as a source of data for identifying technological trends, for more than two decades. Here, the project's editors reflect on its usefulness and limitations for guiding large-scale scientific computing into the exascale era.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Electronic and optical properties of novel carbon allotropes

The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of the electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Pressureless sintering of lithium hydride

Lithium Hydride is a material of growing importance for addressing technological challenges related to nuclear fusion, long-term human space travel, and thermal energy storage. Pressureless sintering provides a straightforward, scalable approach to produce dense LiH parts of all sizes and shapes. Pressed LiH green compacts were sintered at heating rates from 2.5 to 20 °C/min to 650 °C, yielding densities up to 96 ± 1.4 %, with densification initiating at 500 °C. Here, a validated master sintering curve was constructed with a sintering apparent activation energy of 135 kJ/mol. X-ray diffraction and simultaneous thermal analysis revealed Li 2 O formation from 300 – 550 °C and decomposition of LiH into Li metal at 550 °C, each reflected as deviations in the master sintering curve. Computed tomography after thermal treatment to 550 °C showed the formation of corrosion products, and after thermal treatment to 650 °C LiH reduction to Li most significantly at exposed surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Numerical simulation of shock initiation of Ni/Al multilayered composites

The initiation of chemical reaction in cold-rolled Ni/Al multilayered composites by shock compression is investigated numerically. A simplified approach is adopted that exploits the disparity between the reaction and shock loading timescales. The impact of shock compression is modeled using CTH simulations that yield pressure, strain, and temperature distributions within the composites due to the shock propagation. The resulting temperature distribution is then used as initial condition to simulate the evolution of the subsequent shock-induced mixing and chemical reaction. To this end, a reduced reaction model is used that expresses the local atomic mixing and heat release rates in terms of an evolution equation for a dimensionless time scale reflecting the age of the mixed layer. The computations are used to assess the effect of bilayer thickness on the reaction, as well as the impact of shock velocity and orientation with respect to the layering. Computed results indicate that initiation and evolution of the reaction are substantially affected by both the shock velocity and the bilayer thickness. In particular, at low impact velocity, Ni/Al multilayered composites with thick bilayers react completely in 100 ms while at high impact velocity and thin bilayers, reaction time was less than 100 μs. Quantitative trends for the dependence of the reaction time on the shock velocity are also determined, for different bilayer thickness and shock orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Observations of Coastal Wind Momentum Flux: Dependence on Fetch and Waves with Comparisons to COARE

Here, using observations from the Martha’s Vineyard Coastal Observatory, this paper investigates how momentum flux in the marine atmospheric surface layer over the coastal ocean varies with fetch, wave age, and wave slope and assesses the performance of the COARE 3.5 bulk parameterization. Long-fetch (at least 300 km) and short-fetch (3–6 km away from land) conditions have very similar momentum flux, with the latter being just 15% higher. The COARE 3.5 wind speed–dependent formulation closely matches the observations. The sea state dependence of wave age and wave slope is analyzed by considering both peak frequency and mean frequency in a wave spectrum. The slope of regression lines between normalized roughness and wave age is sensitive to wind speed ranges and the scatter of momentum flux, potentially explaining why earlier studies did not find a universal formula to characterize the wave dependence. Although the observed momentum flux exhibits an obvious dependence on wave age, a robust quadratic fit between momentum flux and the 10-m neutral wind speed exists only for young waves. For the short-fetch conditions, the momentum flux does not increase as wave slope increases. This may be because waves generated by local wind are still weak and swell that propagates from other areas dominates the wave spectra. In other words, the wave slope computed by considering the spectra does not properly reflect the local wind–wave interaction.

Air-sea interaction↗