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At least 1,567 records · Page 87

Real-time inference and extrapolation with Time-Conditioned UNet: Applications in hypersonic flows, incompressible flows, and global temperature forecasting

Neural Operators are fast and accurate surrogates for nonlinear mappings between functional spaces within training domains. Extrapolation beyond the training domain remains a grand challenge across all application areas. We present Time-Conditioned UNet (TC-UNet) as an operator learning method to solve time-dependent PDEs continuously in time without any temporal discretization, including in extrapolation scenarios. TC-UNet incorporates the temporal evolution of the PDE into its architecture by combining a parameter conditioning approach with the attention mechanism from the Transformer architecture. After training, TC-UNet makes real-time inferences on an arbitrary temporal grid. We demonstrate its extrapolation capability on a climate problem by estimating the global temperature for several years and also for inviscid hypersonic flow around a double cone. We propose different training strategies involving temporal bundling and sub-sampling. We demonstrate performance improvements for several benchmarks, performing extrapolation for long time intervals and zero-shot super-resolution time.

Deep learning↗

Volumetric Subtractive Manufacturing

Manufacturing small negative features has been extremely challenging in whole additive manufacturing (AM) field. Due to overcuring, diffusion and refractive index increase, the achievable smallest negative feature and fidelity is always worse than the smallest positive one using AM methods. Additionally, attempting to print multi-scale feature sizes in the same exposure has proven to be challenging in DLP printing due to diffusion and inhibition. To address these challenges, we have developed a hybrid additive and subtractive manufacturing approach on a DLP platform with a dual-wavelength photopolymers to be able to print multi-scale features and small negative features with accuracy. And we also have demonstrated a first-of-its-kind Volumetric Subtractive Manufacturing by fabricating non-planar double helix fluidics by photo-degrading polymers. This work has the potential to shift the paradigm of DLP AM techniques by incorporating subtractive manufacturing as a new degree of freedom for enhancing the achievable print resolution and enabling corrective and adaptive manufacturing.

42 ENGINEERING↗

Facile Labeling of Sieve Element Phloem-Protein Bodies Using the Reciprocal Oligosaccharide Probe OGA488

Sieve elements of many angiosperms contain structural phloem proteins (P-proteins) that can interact to create large P-protein bodies. P-protein bodies can occlude sieve plates upon injury but the range of functional and physiological roles of P-proteins remains uncertain, in part because of challenges in labeling and visualization methods. Here, we show that a reciprocal oligosaccharide probe, OGA 488 , can be used in rapid and sensitive labeling of P-protein bodies in Arabidopsis, poplar, snap bean and cucumber in histological sections. OGA 488 labeling of knockouts of the two Arabidopsis P-protein-encoding genes, AtSEOR1 and AtSEOR2 , indicated that labeling is specific to AtSEOR2. That protein bodies were labeled and visible in Atseor1 knockouts indicates that heterodimerization of AtSEOR1 and AtSEOR2 may not be necessary for P-protein body formation. Double labeling with a previously characterized stain for P-proteins, sulphorhodamine 101, confirmed P-protein labeling and also higher specificity of OGA 488 for P-proteins. OGA 488 is thus robust and easily used to label P-proteins in histological sections of multiple angiosperm species.

59 BASIC BIOLOGICAL SCIENCES↗

Contemporary Trends in the Acid-Base Status of the Two Acid-Sensitive Streams in Western Maryland

Recovery of streamwater acid neutralizing capacity (ANC) resulting from declines in regional acid deposition was examined using contemporary (1990-2005) data from two long-term monitoring stations located on the Appalachian Plateau in western Maryland, U.S. Two computational methods were used to estimate daily, monthly, and annual fluxes and discharge-weighted concentrations of ANC, sulfate, nitrate, and base cations over the period of record, and two statistical methods were used to evaluate long-term trends in fluxes and concentrations. The methods used to estimate concentrations, as well as the, statistical techniques, produced very similar results, underlining the robustness of the identified trends. We found clear evidence that streamwater sulfate concentrations have declined at an average rate of about 3 (microns)eq L(exp -1) yr(exp -1) at the two sites due to a 34% reduction in wet atmospheric sulfur deposition. Trends in nitrate concentrations appear to be related to other watershed factors, especially forest disturbance. The best evidence of recovery is based on a doubling of ANC (from 21 to 42 (microns)eq L(exp -1) at the more acid-sensitive site over the 16-year period. A slowing, or possible reversal, in the sulfate, nitrate, and SBC trends is evident in our data and may portend a decline in the rate of--or end to--further recovery.

Eshleman, Keith N.↗

Double echo symmetry-based REDOR and RESPDOR pulse sequences for proton detected measurements of heteronuclear dipolar coupling constants

1 H{X} symmetry-based rotational echo double resonance pulse sequences (S-REDOR) and symmetry-based rotational echo saturation pulse double resonance (S-RESPDOR) solid-state NMR experiments have found widespread application for 1 H detected measurements of difference NMR spectra, dipolar coupling constants, and internuclear distances under conditions of fast magic angle spinning (MAS). In these experiments the supercycled $\text{R4}^2_1 (\text{SR4}^2_1)$ symmetry-based recoupling pulse sequence is typically applied to the 1 H spins to reintroduce heteronuclear dipolar couplings. However, the timing of $\text{SR4}^2_1$ and other symmetry-based pulse sequences must be precisely synchronized with the rotation of the sample, otherwise, the evolution of 1 H CSA and other interactions will not be properly refocused. For this reason, significant distortions are often observed in experimental dipolar dephasing difference curves obtained with S-REDOR or S-RESPDOR pulse sequences. Here we introduce a family of double echo (DE) S-REDOR/S-RESPDOR pulse sequences that function in an analogous manner to the recently introduced $t_1$-noise eliminated (TONE) family of dipolar heteronuclear multiple quantum coherence (D-HMQC) pulse sequences. Through numerical simulations and experiments the DE S-REDOR/S-RESPDOR sequences are shown to provide dephasing difference curves similar to those obtained with S-REDOR/S-RESPDOR. However, the DE sequences are more robust to the deviations of the MAS frequency from the ideal value that occurs during typical solid-state NMR experiments. In this work, the DE sequences are shown to provide more reliable 1 H detected dipolar dephasing difference curves for nuclei such as 15 N (with isotopic labelling), 183 W and 35 Cl. The double echo sequences are therefore recommended to be used in place of conventional S-REDOR/S-RESPDOR sequences for measurement of weak dipolar coupling constants and long-range distances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The nth-plant scenario for blended feedstock conversion and preprocessing nationwide: biorefineries and depots

The sustainability of the biofuel industry depends on the development of a mature conversion technology on a national level that can take advantage of the economies of scale: the nth-plant. Defining the future location and supply logistics of conversion plants is imperative to ultimately transform the nation’s renewable biomass resources into cost-competitive, high-performance feedstock for production of biofuels and bioproducts. Since the US has put restrictions on production levels of conventional biofuels from edible resources, the nation needs to plan for the widespread accessibility and development of the cellulosic biofuel scenario. Conventional feedstock supply systems will be unable to handle cellulosic biomass nationwide, making it essential to expand the industry with an advanced feedstock supply system incorporating a distributed network of preprocessing depots and conversion plants, or biorefineries. Current studies are mostly limited to designing supply systems for specific regions of the country. We developed a national database with potential locations for depots and biorefineries to meet the nation’s target demand of cellulosic biofuel. Blended feedstock with switchgrass and corn stover (harvested by either a two- or three-pass method) are considered in a Mixed Integer Linear Programming model to deliver on-spec biomass that considers both, a desired quantity and quality at the biorefinery. A total delivered feedstock cost that is less than $79.07/dt (2016$) is evaluated for years 2022, 2030, and 2040. In 2022, 124 depots and 59 biorefineries could be supplied with 42.8 million dt of corn stover and switchgrass. In 2030 and 2040, the total accessible biomass could increase to 215% and 393% respectively when compared to 2022. However, an $8/dry tons reduction in targeted delivery cost could reduce total accessible biomass by 67%. Kansas, Nebraska, South Dakota and Texas were identified as potential states with a strong biofuel economy given that they had six or more biorefineries located in all scenarios. In some scenarios, Colorado, Alabama, Georgia, Minnesota, Mississippi and South Carolina would greatly benefit from a depot network as these could only deliver to a biorefinery in a nearby state. To elaborate the impact of a nationwide consideration, the findings were compared with existing literature for different US regions. We also present results for biorefinery capacities that are double, triple, and quadruple in size.

09 BIOMASS FUELS↗

Convergent Concordant Mode Approach for Molecular Vibrations: CMA-2

The concordant mode approach (CMA) is a promising new scheme for dramatically increasing the system size and level of theory achievable in quantum chemical computations of molecular vibrational frequencies. Here, we achieve advances in the CMA hierarchy by computations targeting CCSD(T)/cc-pVTZ (coupled cluster singles and doubles with perturbative triples using a correlation-consistent polarized-valence triple-ζ basis set) benchmarks within the G2 molecular test set, executing a statistical analysis for 1501 frequencies from 111 compounds and then separately solving the refractory case of pyridine. First, MP2/cc-pVTZ (second-order Møller–Plesset perturbation theory with the same basis set) proves to be an excellent and preferred choice for generating the underlying (Level B) normal modes of the CMA scheme. Utilizing this Level B within the CMA-0A method reproduces the 1501 benchmark frequencies with a mean absolute error (MAE) of only 0.11 cm –1 and an attendant standard deviation of 0.49 cm –1 . Second, a convergent CMA-2 method is constituted that allows efficient computation of higher level (Level A) frequencies to any reasonable accuracy threshold by using only Hartree–Fock (HF) and MP2 or density functional theory (DFT) data to generate ξ parameters, which select the sparse off-diagonal force field elements for explicit evaluation at Level A. When Level B = MP2/cc-pVTZ, a cutoff of ξ = 0.02 provides an average maximum absolute error per molecule of only 0.17 cm –1 by incurring merely a 33% increase in average cost over CMA-0A. This CMA-2 method also eradicates the 4 problematic CMA-0A outliers of pyridine with even less effort (ξ = 0.04, 22% increase). Finally, the newly developed CMA procedures are shown to be highly successful when applied to 1-(1H-pyrrol-3-yl)ethanol, a new test molecule with diverse types of vibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Large-Angle Rocking Beam Electron Diffraction of Large Unit Cell Crystals Using Direct Electron Detector

We report a large-angle rocking beam electron diffraction (LARBED) technique for electron diffraction analysis. Diffraction patterns are recorded in a scanning transmission electron microscope (STEM) using a direct electron detector with large dynamical range and fast readout. We use a nanobeam for diffraction and perform the beam double rocking by synchronizing the detector with the STEM scan coils for the recording. Using this approach, large-angle convergent beam electron diffraction (LACBED) patterns of different reflections are obtained simultaneously. By using a nanobeam, instead of a focused beam, the LARBED technique can be applied to beam-sensitive crystals as well as crystals with large unit cells. Here, this paper describes the implementation of LARBED and evaluates the performance using silicon and gadolinium gallium garnet crystals as test samples. We demonstrate that our method provides an effective and robust way for recording LARBED patterns and paves the way for quantitative electron diffraction of large unit cell and beam-sensitive crystals.

4DSTEM↗

Evaluating Software Tools for Lipid Identification from Ion Mobility Spectrometry–Mass Spectrometry Lipidomics Data

The unambiguous identification of lipids is a critical component of lipidomics studies and greatly impacts the interpretation and significance of analyses as well as the ultimate biological understandings derived from measurements. The level of structural detail that is available for lipid identifications is largely determined by the analytical platform being used. Mass spectrometry (MS) coupled with liquid chromatography (LC) is the predominant combination of analytical techniques used for lipidomics studies, and these methods can provide fairly detailed lipid identification. More recently, ion mobility spectrometry (IMS) has begun to see greater adoption in lipidomics studies thanks to the additional dimension of separation that it provides and the added structural information that can support lipid identification. At present, relatively few software tools are available for IMS-MS lipidomics data analysis, which reflects the still limited adoption of IMS as well as the limited software support. This fact is even more pronounced for isomer identifications, such as the determination of double bond positions or integration with MS-based imaging. In this review, we survey the landscape of software tools that are available for the analysis of IMS-MS-based lipidomics data and we evaluate lipid identifications produced by these tools using open-access data sourced from the peer-reviewed lipidomics literature.

59 BASIC BIOLOGICAL SCIENCES↗

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t(sub 1) vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appopriate. This diagnostic, T(sub 1) is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T(sub 1) is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of non-dynamical electron correlation and is far superior to C(sub 0) from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T(sub 1) (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗

On the inversion of block tridiagonals without storage constraints

A strategy was developed to permit trade-offs between the number of floating point operations required and the storage requirements for the solution of certain difference problems, such as block tridiagonal systems of equations. This is done by recomputing some intermediate results instead of storing them. Reducing the storage to the square root of the current requirement roughly doubles the number of computations. Reducing the storage more than this tends to make the number of computations prohibitively large. In theory, if m is the order of each sub-matrix in the block tridiagonal matrix, one can solve any linear system with only 5m(2) + 1 temporary storage cells. In many cases m is a constant and quite small. For example, in solving a factored form of the three-dimensional Navier-Stokes equations, the size m of the block tridiagonals is 5. This method lends itself to efficient use on computers with parallel processing or vector processing architectures. On these computers the larger number of floating point operations is more than offset by the decrease in I/O and the increased percentage of vector operations made possible by this algorithm.

Merriam, M. L.↗

The evolution of chromosomal instability in Chinese hamster cells: a changing picture?

PURPOSE: To investigate the kinetics of chromosomal instability induced in clones of Chinese hamster cells following X-irradiation. MATERIALS AND METHODS: X-irradiated clones of GM10115, human-hamster hybrid cells containing a single human chromosome 4 (HC4), have been previously established. These clones were defined as unstable if they contained > or = three subpopulations of cells with unique rearrangements of HC4 as detected by FISH. Stable and unstable clones were analysed by FISH and Giemsa staining at various times post-irradiation. RESULTS: While most of the stable clones continued to show chromosomal stability of HC4 over time, one became marginally unstable at approximately 45 population doublings post-irradiation. Clones exhibiting chromosomal instability had one of several fates. Many of the unstable clones were showed similar levels of instability over time. However, one unstable clone became stable with time in culture, while another became even more unstable over time. Cytogenetic analyses of all clones after Giemsa staining indicated that in some clones the hamster chromosomes were rearranged independent of HC4, demonstrating increased frequencies of chromatid breaks and dicentric chromosomes. The majority of the unstable clones also had higher yields of chromatid gaps. CONCLUSIONS: These data demonstrate the dynamic nature of chromosomal instability as measured by two different cytogenetic assays.

Non-NASA Center↗

W-Band On-Wafer Measurement of Uniplanar Slot-Type Antennas

Uniplanar slot-type antennas such as coplanar waveguide fed single- and dual-polarized slot-ring antennas and double folded-slot antennas are characterized using a millimeter-wave network analyzer and on-wafer measurement techniques. The antennas are designed to be mounted on a dielectric lens to minimize power loss into substrate modes and realize high-gain antenna patterns. On-wafer measurements are performed by placing the antenna wafer on a thick dielectric spacer of similar e(sub t) and eliminating the reflection from the probe station chuck with time-domain gating. The measured results agree well with method-of-moments simulations.

Raman, Sanjay↗

Simulated Service and Stress Corrosion Cracking Testing for Friction Stir Welded Spun Form Domes

Damage tolerance testing development was required to help qualify a new spin forming dome fabrication process for the Ares 1 program at Marshall Space Flight Center (MSFC). One challenge of the testing was due to the compound curvature of the dome. The testing was developed on a sub-scale dome with a diameter of approximately 40 inches. The simulated service testing performed was based on the EQTP1102 Rev L 2195 Aluminum Lot Acceptance Simulated Service Test and Analysis Procedure generated by Lockheed Martin for the Space Shuttle External Fuel Tank. This testing is performed on a specimen with an induced flaw of elliptical shape generated by Electrical Discharge Machining (EDM) and subsequent fatigue cycling for crack propagation to a predetermined length and depth. The specimen is then loaded in tension at a constant rate of displacement at room temperature until fracture occurs while recording load and strain. An identical specimen with a similar flaw is then proof tested at room temperature to imminent failure based on the critical offset strain achieved by the previous fracture test. If the specimen survives the proof, it is then subjected to cryogenic cycling with loads that are a percentage of the proof load performed at room temperature. If all cryogenic cycles are successful, the specimen is loaded in tension to failure at the end of the test. This standard was generated for flat plate, so a method of translating this to a specimen of compound curvature was required. This was accomplished by fabricating a fixture that maintained the curvature of the specimen rigidly with the exception of approximately one-half inch in the center of the specimen containing the induced flaw. This in conjunction with placing the center of the specimen in the center of the load train allowed for successful testing with a minimal amount of bending introduced into the system. Stress corrosion cracking (SCC) tests were performed using the typical double beam assembly and with 4-point loaded specimens under alternate immersion conditions in a 3.5% NaCl environment for 90 days. In addition, experiments were conducted to determine the threshold stress intensity factor for SCC (K1SCC) of Al-Li 2195 which to our knowledge has not been determined previously. The successful simulated service and stress corrosion testing helped to provide confidence to continue to Ares 1 scale dome fabrication.

Stewart, Thomas J.↗

Combining Through-Thickness Reinforcement and Self-Healing for Improved Damage Tolerance and Durability of Composites

A study was undertaken to develop a prototype method for adding through-thickness hollow glass tubes infused with uncured resin and hardener in a carbon Z-pin through-thickness reinforcement field embedded in a composite laminate. Two types of tube insertion techniques were attempted in an effort to ensure the glass tubes survived the panel manufacturing process. A self-healing resin was chosen with a very low viscosity, two component, liquid epoxy resin system designed to be mixed at a 2-to-1 ratio of epoxy to hardener. IM7/8552 carbon epoxy double cantilever beam (DCB) specimens were cut from the hybrid Z-pin and glass tube reinforced panels and tested. In-situ injection of resin and hardener directly into glass tubes, in a staggered pattern to allow for 2-to-1 ratio mixing, resulted in partial healing of the fracture plane, but only if the injection was performed while the specimen was held at maximum load after initial fracture. Hence, there is some potential for healing delamination via resin and hardener delivered through a network of through-thickness glass tubes, but only if the tubes are connected to a reservoir where additional material may be injected as needed.

O'Brien, T. Kevin↗

Abrupt reduction in shipping emission as an inadvertent geoengineering termination shock produces substantial radiative warming

Abstract Human activities affect the Earth’s climate through modifying the composition of the atmosphere, which then creates radiative forcing that drives climate change. The warming effect of anthropogenic greenhouse gases has been partially balanced by the cooling effect of anthropogenic aerosols. In 2020, fuel regulations abruptly reduced the emission of sulfur dioxide from international shipping by about 80% and created an inadvertent geoengineering termination shock with global impact. Here we estimate the regulation leads to a radiative forcing of $$+0.2\pm 0.11$$ + 0.2 ± 0.11 Wm −2 averaged over the global ocean. The amount of radiative forcing could lead to a doubling (or more) of the warming rate in the 2020 s compared with the rate since 1980 with strong spatiotemporal heterogeneity. The warming effect is consistent with the recent observed strong warming in 2023 and expected to make the 2020 s anomalously warm. The forcing is equivalent in magnitude to 80% of the measured increase in planetary heat uptake since 2020. The radiative forcing also has strong hemispheric contrast, which has important implications for precipitation pattern changes. Our result suggests marine cloud brightening may be a viable geoengineering method in temporarily cooling the climate that has its unique challenges due to inherent spatiotemporal heterogeneity.

54 ENVIRONMENTAL SCIENCES↗

Boundary scattering in topological Kondo insulator SmB 6

We have studied the effects of phonon-boundary scattering on the thermal transport of topological Kondo insulator SmB6. The studies have been performed using the 3ω method across a temperature range 3–300 K. Our results indicate that the thermal conductivity of micro-sized SmB 6 is of an order of magnitude smaller than that of a bulk single crystal. Using the Callaway model, we analyzed the low-temperature lattice thermal conductivity of the microcrystal and demonstrated that phonon scattering at the sample boundaries is a major contributor to the thermal resistance in this topological material. Furthermore, our study reveals that the temperature dependence of the lattice thermal conductivity exhibits a double-peak structure, suggesting strong phonon–phonon or phonon–defect interactions in this material, characteristic of resonant scattering. Furthermore, these findings will help in a better understanding of thermal transport in advanced materials and devices at the micro scale.

Physics - Condensed matter physics↗

Global centroid moment tensor solutions in a heterogeneous earth: the CMT3D catalogue

SUMMARY For over 40 yr, the global centroid-moment tensor (GCMT) project has determined location and source parameters for globally recorded earthquakes larger than magnitude 5.0. The GCMT database remains a trusted staple for the geophysical community. Its point-source moment-tensor solutions are the result of inversions that model long-period observed seismic waveforms via normal-mode summation for a 1-D reference earth model, augmented by path corrections to capture 3-D variations in surface wave phase speeds, and to account for crustal structure. While this methodology remains essentially unchanged for the ongoing GCMT catalogue, source inversions based on waveform modelling in low-resolution 3-D earth models have revealed small but persistent biases in the standard modelling approach. Keeping pace with the increased capacity and demands of global tomography requires a revised catalogue of centroid-moment tensors (CMT), automatically and reproducibly computed using Green's functions from a state-of-the-art 3-D earth model. In this paper, we modify the current procedure for the full-waveform inversion of seismic traces for the six moment-tensor parameters, centroid latitude, longitude, depth and centroid time of global earthquakes. We take the GCMT solutions as a point of departure but update them to account for the effects of a heterogeneous earth, using the global 3-D wave speed model GLAD-M25. We generate synthetic seismograms from Green's functions computed by the spectral-element method in the 3-D model, select observed seismic data and remove their instrument response, process synthetic and observed data, select segments of observed and synthetic data based on similarity, and invert for new model parameters of the earthquake’s centroid location, time and moment tensor. The events in our new, preliminary database containing 9382 global event solutions, called CMT3D for ‘3-D centroid-moment tensors’, are on average 4 km shallower, about 1 s earlier, about 5 per cent larger in scalar moment, and more double-couple in nature than in the GCMT catalogue. We discuss in detail the geographical and statistical distributions of the updated solutions, and place them in the context of earlier work. We plan to disseminate our CMT3D solutions via the online ShakeMovie platform.

58 GEOSCIENCES↗