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At least 523 records · Page 29

Protein identification from electron cryomicroscopy maps by automated model building and side-chain matching

Using single-particle electron cryo-microscopy (cryo-EM), it is possible to obtain multiple reconstructions showing the 3D structures of proteins imaged as a mixture. Here, it is shown that automatic map interpretation based on such reconstructions can be used to create atomic models of proteins as well as to match the proteins to the correct sequences and thereby to identify them. This procedure was tested using two proteins previously identified from a mixture at resolutions of 3.2 Å, as well as using 91 deposited maps with resolutions between 2 and 4.5 Å. The approach is found to be highly effective for maps obtained at resolutions of 3.5 Å and better, and to have some utility at resolutions as low as 4 Å.

59 BASIC BIOLOGICAL SCIENCES↗

The role of spatial, spectral and radiometric resolution on information content

The results of a factorial experiment to evaluate the effects of spatial, spectral, and radiometric resolution on training-data spectral separability and classification accuracy are reported. Aircraft scanner data from five flightlines at 19.8 km over California including croplands, rangeland, forest, water, and urban areas were systematically degraded over a range approximately from Landsat MSS to Thematic Mapper specifications. Reference data were collected on the ground and from aerial photography. The degradations, training-site delineation, data-analysis procedures, and accuracy-assessment techniques are described; the results are presented in tables and graphs and discussed. It is found that while accuracy was increased by higher spectral resolution in 70 percent of the cases and uniformly by increased radiometric resolution, it was decreased by higher spatial resolution. This phenomenon is attributed to classification methods.

Buis, J. S.↗

High spatial resolution models of time-dependent, layered mantle convection

Time-dependent models of Boussinesq convection are analyzed in order to determine the potential existence of the transient phase of multiple layered convection initially described by Ross and Sacks (1982, 1984). The initial thermal profile for subsolidus mantle convection is examined in terms of an adiabatic or a conductive profile. The effects of varied spatial resolution, aspect ratio, Rayleigh number, initial buoyancy, and supersolidus temperature cutoffs on mantle convection are investigated. It is observed that the data supports the existence of the transient phase of multiple layered convection.

Boss, A. P.↗

GRM crustal magnetic anomalies: Separating the Lord Howe Rise and Norfolk Ridge submarine structures

Multiple source bodies often lie within the resolution element of the MAGSAT and POGO data. Small weak sources lying near larger stronger sources will tend to be missed, although they do contribute to the total observed anomaly. Lower elevation magnetic anomaly surveys such as GRM alleviate this problem through the combined effects of significantly greater resolution and stronger signal amplitude. This permits the detection of smaller source bodies, and analysis of their structure and nature. The improvement a GRM will provide is demonstrated in the Lord Howe Rise/Norfolk Ridge area east of Australia, between the Tasman Sea and south Fiji Basin. The submarine features origin have important plate tectonic implications. The Lord Howe Rise (LHR) is a continental fragment broken off from Australia by the opening of the Tasman Sea. It is a wide, shallow structure lying between 160 and 165 deg longitude at 23 to 37 deg S latitude. Seismic refraction data show the LHR crust extending to depths in excess of 20 km.

Frey, H.↗

Cometary particulate analyzer

A concept for determining the relative abundance of elements contained in cometary particulates was evaluated. The technique utilizes a short, high intensity burst of laser radiation to vaporize and ionize collected particulate material. Ions extracted from this laser produced plasma are analyzed in a time of flight mass spectrometer to yield an atomic mass spectrum representative of the relative abundance of elements in the particulates. Critical aspects of the development of this system are determining the ionization efficiencies for various atomic species and achieving adequate mass resolution. A technique called energy-time focus, which utilizes static electric fields to alter the length of the ion flight path in proportion to the ion initial energy, was used which results in a corresponding compression to the range of ion flight times which effectively improves the inherent resolution. Sufficient data were acquired to develop preliminary specifications for a flight experiment.

Friichtenicht, J. F.↗

Ground-based microwave observations of ozone in the upper stratosphere and mesosphere

A 9-month-long series of mesurements of ozone in the upper stratosphere and mesosphere is reported. The measurements are presented as monthly averages of profiles in blocks of roughly 20 min local time and as night-to-day ratios. An error analysis predicts accuracies of 5-26% for the monthly profiles and 2.5-9% for the ratios. The data are compared to historical data from Solar Mesosphere Explorer (SME) and limb infrared monitor of the stratosphere (LIMS), and it is shown how to remove the effect of different vertical resolution from the comparisons. The microwave data typically agree to better than 10% with SMF and nighttime LIMS ozone at all altitudes below the 0.1-mbar surface. Comparison of the microwave night-to-day ratio with the corresponding ratio from LIMS suggests that nonlocal thermodynamic equilibrium effects in the LIMS daytime data exceed 10% at all pressures less than or equal to 1 mbar.

Connor, Brian J.↗

ORBIT-2: Scaling Exascale Vision Foundation Models for Weather and Climate Downscaling

Sparse observations and coarse-resolution climate models limit effective regional decision-making, underscoring the need for robust downscaling. However, existing AI methods struggle with generalization across variables and geographies and are constrained by the quadratic complexity of Vision Transformer (ViT) self-attention. We introduce ORBIT-2, a scalable foundation model for global, hyper-resolution climate downscaling. ORBIT-2 incorporates two key innovations: (1) Residual Slim ViT (Reslim), a lightweight architecture with residual learning and Bayesian regularization for efficient, robust prediction; and (2) TILES, a tile-wise sequence scaling algorithm that reduces self-attention complexity from quadratic to linear, enabling long-sequence processing and massive parallelism. ORBIT-2 scales to 10 billion parameters across 65,536 GPUs, achieving up to 4.1 ExaFLOPS sustained throughput and 74–98% strong scaling efficiency. It supports downscaling to 0.9 km global resolution and processes sequences up to 4.2 billion tokens. On 7 km resolution benchmarks, ORBIT-2 achieves high accuracy with R2 scores in range of 0.98–0.99 against observation data.

Wang, Xiao [ORNL] (ORCID:0000000165451943)↗

Facular line profiles and facular models

Profiles for lines near 5250 A have been calculated from facular models and compared with observed profiles. The observations are from photographic and photoelectric spectra. The atomic parameters are determined by comparison of calculated profiles with those observed for the quiet sun. The effects of finite spatial resolution and a magnetic field are required to obtain agreement with observed facular line profiles. The empirical magnetic field deduced by matching observed and calculated profiles is reasonably consistent with that in the facular models. The main purpose of this paper is to show that by including the effects of scattered photospheric light and a strong magnetic field, reasonable agreement can be achieved between observed and calculated facular line profiles. Results are also presented for the wing of the Ca II K line, showing line profiles and effective filtergram contrasts for several facular models. It is concluded that observations made with weak Fraunhofer lines are not very useful for discrimination among facular models, particularly without simultaneous magnetic-field measurements. The K line may offer a better discriminator. The facular model presently favored has a magnetic field strength of about 1500 gauss at the surface of the photosphere.

Chapman, G. A.↗

Effects of truncation in modal representations of thermal convection

The Galerkin (including single-mode and Lorenz) equations were examined for convection in a sphere to determine which physical processes are neglected when the equations of motion are truncated too severely. The conclusions were tested by calculating solutions to the equations of motion for different values of the Rayleigh number and for different values of the limit of the horizontal spatial resolution. It was shown that the transitions from steady state to periodic, then to aperiodic convection depend not only on the Rayleigh number but also very strongly on the horizontal resolution. One of the effects of truncation is to enhance the high wavenumber end of the kinetic energy and thermal variance spectra. The numerical examples indicate that as long as the kinetic energy spectrum decreases with wavenumber, a truncation gives a qualitatively correct solution.

Marcus, P. S.↗

High-count-rate effects in event processing for the XRISM/Resolve X-ray microcalorimeter. II. Energy scale and resolution in orbit

The Resolve instrument on the X-ray Imaging and Spectroscopy Mission (XRISM) uses a 36 pixel microcalorimeter designed to deliver high-resolution, non-dispersive X-ray spectroscopy. Although it is optimized for extended sources with low count rates, Resolve observations of bright point sources are still able to provide unique insights into the physics of these objects, as long as high-count-rate effects are addressed in the analysis. These effects include the loss of exposure time for each pixel, changes in the energy scale, and changes in the energy resolution. To investigate these effects under realistic observational conditions, we observed the bright X-ray source, the Crab Nebula, with XRISM at several offset positions with respect to the Resolve field of view and with continuous illumination from 55 Fe sources on the filter wheel. For the spectral analysis, we excluded data where exposure-time loss was too significant to ensure reliable spectral statistics. The energy scale at 6 keV shows a slight negative shift in the high-count-rate regime. The energy resolution at 6 keV worsens as the count rate in electrically neighboring pixels increases, but can be restored by applying a nearest-neighbor coincidence cut (“cross-talk cut”). We examined how these effects influence the observation of bright point sources, using GX 13+1 as a test case, and identified an eV-scale energy offset at 6 keV between the inner (brighter) and outer (fainter) pixels. Users who seek to analyze velocity structures on the order of tens of km s–1 should account for such high-count-rate effects. These findings will aid in the interpretation of Resolve data from bright sources and provide valuable considerations for designing and planning for future microcalorimeter missions.

X-rays: general↗

High spatial resolution neutron imaging of lithium-ion batteries: Correlating microstructure and lithium transport

Thick electrodes for lithium-ion batteries can increase the overall energy density, but increasing the electrode thickness introduces charge transport limitations. These limitations may be mitigated through proper electrode structuring. Here, high spatial resolution neutron imaging was used to understand the correlation between microstructure and lithium transport in lithium-ion anodes. Batteries with distinct graphite anode microstructures were produced and studied with high spatial resolution in operando neutron radiography to observe the effects of structure on transport. High spatial resolution neutron computed tomography was performed following in operando neutron radiography. X-ray computed tomography and scanning electron microscopy were used to observe the finer scale anode structure to complement neutron imaging. Solvent-free anodes containing a tightly-packed layered structure confined lithium movement close to the separator. This structure limited capacity, but supported better rate capability. Conversely, a more open pore structure in the wet cast anodes yielded higher capacity with reduced rate capability. Together, these results show that lithium distributions can be controlled by the macroscopic structure of the electrodes, the microstructural pore network, and the microscale active areas that support electrochemical reactions. Furthermore, multimodal imaging applying the complementary strengths of neutron and X-ray methods is shown as a tool for advancing battery design.

25 ENERGY STORAGE↗

Advanced Simulation and Computing (FY22 Implementation Plan Rev 0)

The DOE National Nuclear Security Administration (NNSA) Stockpile Stewardship Program (SSP) is an integrated technical program for maintaining the safety, surety, and reliability of the U.S. nuclear stockpile. The SSP incorporates nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. The suite of data analyzed comes from activities including stockpile surveillance, experimental research, and development and engineering programs. This integrated national program requires the continued use of experimental facilities and the computational capabilities to support the SSP missions. These component parts, in addition to an appropriately scaled production capability, enable NNSA to support stockpile requirements. The ultimate goal of the SSP, and thus of the Advanced Simulation and Computing (ASC) Program, is to ensure that the U.S. maintains a safe, secure, and effective strategic deterrent. Specific work activities and scope contained in this Implementation Plan (IP) represent the full-year annual operating plan for FY22. The Initial IP, effective , should be consistent with the Department’s Base Table when operating under a Continuing Resolution (CR). The final IP, effective date TBD, is consistent with the final, enacted appropriation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Downscaling a Global Climate Model to Simulate Climate Change Impacts on U.S. Regional and Urban Air Quality

Climate change can exacerbate future regional air pollution events by making conditions more favorable to form high levels of ozone. In this study, we use spectral nudging with WRF to downscale NASA earth system GISS modelE2 results during the years 2006 to 2010 and 2048 to 2052 over the continental United States in order to compare the resulting meteorological fields from the air quality perspective during the four seasons of five-year historic and future climatological periods. GISS results are used as initial and boundary conditions by the WRF RCM to produce hourly meteorological fields. The downscaling technique and choice of physics parameterizations used are evaluated by comparing them with in situ observations. This study investigates changes of similar regional climate conditions down to a 12km by 12km resolution, as well as the effect of evolving climate conditions on the air quality at major U.S. cities. The high resolution simulations produce somewhat different results than the coarse resolution simulations in some regions. Also, through the analysis of the meteorological variables that most strongly influence air quality, we find consistent changes in regional climate that would enhance ozone levels in four regions of the U.S. during fall (Western U.S., Texas, Northeastern, and Southeastern U.S), one region during summer (Texas), and one region where changes potentially would lead to better air quality during spring (Northeast). We also find that daily peak temperatures tend to increase in most major cities in the U.S. which would increase the risk of health problems associated with heat stress. Future work will address a more comprehensive assessment of emissions and chemistry involved in the formation and removal of air pollutants.

meteorological parameters↗

Grid resolution requirement for resolving rare and high intensity wall-shear stress events in direct numerical simulations

Turbulent signals are intermittent with large instantaneous fluctuations. Such large fluctuations lead to small Kolmogorov scales that are hard to resolve in numerical simulations [P. K. Yeung, K. R. Sreenivasan, and S. B. Pope, Effects of finite spatial and temporal resolution in direct numerical simulations of incompressible isotropic turbulence, Phys. Rev. Fluids 3, 064603 (2018)]. Here, the present paper follows the above basic logic, but instead of dissipation events in isotropic turbulence, we study wall-shear stress events in plane channel flow. Wall-shear stress fluctuations are increasingly more intermittent as the Reynolds number increases. Hence, one has to employ higher grid resolutions as the Reynolds number increases in order to resolve a given percentage of wall-shear stress events. The objective of this paper is to quantify effects of the grid resolutions on the rare and high intensity wall-shear stress events. We find that the standard grid resolution resolves about 99% of the wall-shear stress events at Re τ = 180. A slightly higher grid resolution has to be employed in order to resolve 99% of the wall-shear stress events at higher Reynolds numbers, and if the standard grid resolution is used for, e.g., a Re τ = 10000 channel flow, one resolves about 90%–95% wall-shear stress events.

42 ENGINEERING↗

From Spin to Pseudospin Symmetry: The Origin of Magic Numbers in Nuclear Structure

Magic numbers lie at the heart of nuclear structure, reflecting enhanced stability in nuclei with closed shells. While the emergence of magic numbers beyond 20 is commonly attributed to strong spin-orbit coupling, the microscopic origin of the spin-orbit potential remains elusive, owing to its dependence on the resolution scale and renormalization scheme of nuclear forces. Here, we investigate the evolution of nuclear shell structure with varying momentum resolution in nuclear interactions derived from chiral effective field theory, using the similarity renormalization group to link different scales. We uncover a novel transition from spin symmetry to pseudospin symmetry as the resolution scale decreases, during which magic numbers emerge naturally. A similar pattern is found in calculations using relativistic one-boson-exchange potentials, underscoring the robustness of the phenomenon. This establishes a direct connection between realistic nuclear forces with a high resolution scale and effective nuclear forces at coarse-grained scales, offering a first-principles explanation for the origin of magic numbers and pseudospin symmetry in nuclear shell structure and new insights into the structure of exotic nuclei far from stability

Energy levels↗

Acquisition and processing of data for isotope-ratio-monitoring mass spectrometry

Methods are described for continuous monitoring of signals required for precise analyses of 13C, 18O, and 15N in gas streams containing varying quantities of CO2 and N2. The quantitative resolution (i.e. maximum performance in the absence of random errors) of these methods is adequate for determination of isotope ratios with an uncertainty of one part in 10(5); the precision actually obtained is often better than one part in 10(4). This report describes data-processing operations including definition of beginning and ending points of chromatographic peaks and quantitation of background levels, allowance for effects of chromatographic separation of isotopically substituted species, integration of signals related to specific masses, correction for effects of mass discrimination, recognition of drifts in mass spectrometer performance, and calculation of isotopic delta values. Characteristics of a system allowing off-line revision of parameters used in data reduction are described and an algorithm for identification of background levels in complex chromatograms is outlined. Effects of imperfect chromatographic resolution are demonstrated and discussed and an approach to deconvolution of signals from coeluting substances described.

NASA Discipline Exobiology↗

Relative Effects of Trajectory Prediction Errors on the AAC Autoresolver

Trajectory prediction is fundamental to automated separation assurance. Every missed alert, false alert and loss of separation can be traced to one or more errors in trajectory prediction. These errors are a product of many different sources including wind prediction errors, inferred pilot intent errors, surveillance errors, navigation errors and aircraft weight estimation errors. This study analyzes the impact of six different types of errors on the performance of an automated separation assurance system composed of a geometric conflict detection algorithm and the Advanced Airspace Concept Autoresolver resolution algorithm. Results show that, of the error sources considered in this study, top-of-descent errors were the leading contributor to missed alerts and failed resolution maneuvers. Descent-speed errors were another significant contributor, as were cruise-speed errors in certain situations. The results further suggest that increasing horizontal detection and resolution standards are not effective strategies for mitigating these types of error sources.

Lauderdale, Todd↗

Observations of normal main-sequence and giant B stars

When interpreting the continuous and line spectra of B stars, it is helpful to think in terms of a model consisting of a photosphere and a mantle which is the outer part of the atmosphere where the effects of nonradiative heating are seen. A survey of the spectra of these stars shows that conditions in the photosphere determine most of what is seen, and in the case of most B stars, the presence of the mantle can be detected only by a special effort. The shape of the visible continuum spectrum and the shape and absolute value of the UV continuous spectrum as determined from low resolution spectra are discussed. Effective temperature for B stars in the main sequence, including corrections for interstellar extinction and bolometric corrections are explored. The major constituents of B-type spectra, variation of the strength of line along the main sequence band, the UV spectra, UV line blocking, intrinsic colors, and variations in light and spectra are also examined.

Source record↗