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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 757 records · Page 42

Why Is Attention Sparse In Particle Transformer?

Transformer-based models have achieved state-of-the-art performance in jet tagging at the CERN Large Hadron Collider (LHC), with the Particle Transformer (ParT) representing a leading example of such models. A striking feature of ParT is its sparse, nearly binary, attention structure, raising questions about the origin of this behavior and whether it encodes physically meaningful correlations. In this work, we investigate the source of ParT's sparse attention by comparing models trained on multiple benchmark datasets and examine the relative contributions of the attention term and the physics-inspired interaction matrix before softmax. We find that binary sparsity arises primarily from the attention mechanism itself, with the interaction matrix playing a secondary role. Moreove, we show that ParT is able to identify key jet substructure elements, such as leptons in semileptonic top decays, even without explicit particle identification inputs. These results provide new insight into the interpretability of transformer-based jet taggers and clarify the conditions under which sparse attention patterns emerge in ParT.

Legge, Timothy [UC, San Diego]↗

Experimental Relationship Between Compressional Wave Attenuation and Surface Strains in Brittle Rock

Linear ultrasonic testing (LUT) has been extensively used as a tool for the evaluation of damage processes in various materials ranging from synthetic metals to natural geomaterials, such as rocks. A key limitation of LUT-based damage studies to date is the lack of explicit evidence used in associating material damage with the changes in measured LUT attributes (e.g., ultrasonic wave amplitude and velocity). In this study, the evolution of the full-field strains in brittle rock specimens (Lyons sandstone) subjected to failure are analyzed in real time and linked with the changes in the ultrasonic wave amplitude in localized areas illuminated by ultrasonic beams, termed as the ultrasonic image areas. The noncontact optical full-field displacement measurement method of 2-D digital image correlation is implemented in combination with the LUT procedure to continuously track changes in the ultrasonic wave amplitude with the evolution of strains across the surface of the uniaxially loaded intact rock specimens. The ultrasonic amplitude showed near-linear correlation with the intensity of inelastic tensile strain recorded in the rock specimens. The results from the study corroborate that the ultrasonic changes are in fact influenced by the regions of tensile cracking, which is the primary inelastic deformation mechanism in brittle rocks.

15 GEOTHERMAL ENERGY↗

Using Machine Learning to Predict Cloud Turbulent Entrainment–Mixing Processes

Different turbulent entrainment–mixing mechanisms between clouds and environment are essential to cloud–related processes; however, accurate representation of entrainment–mixing in weather/climate models still poses a challenge. This study exploits the use of machine learning (ML) to address this challenge. Four ML (Light Gradient Boosting Machine [LGB], eXtreme Gradient Boosting, Random Forest, and Support Vector Regression) are examined and compared. It is found that LGB performs best, and thus is selected to understand the impact of entrainment–mixing on microphysics using simulation data from Explicit Mixing Parcel Model. Compared with traditional parameterizations, the trained LGB provides more accurate microphysical properties (number concentration and cloud droplet spectral dispersion). The partial dependences of predicted microphysics on features exhibit a strong alignment with physical mechanisms and expectations, as determined by the interpreting method, thus overcoming the limitations of the “black box” scheme. The underlying mechanisms are that the smaller number concentration and larger spectral dispersion correspond to more inhomogeneous entrainment–mixing. Specifically, number concentration after entrainment–mixing is positively correlated with adiabatic number concentration and liquid water content affected by entrainment–mixing, and inversely correlated with adiabatic volume mean radius. Spectral dispersion after entrainment–mixing is negatively correlated with liquid water content affected by entrainment–mixing, turbulent dissipation rate and relative humidity of entrained air. Sensitivity analysis further suggests that number concentration is mainly determined by cloud microphysical properties whereas spectral dispersion is influenced by both cloud microphysical properties and environmental variables. The results indicate that the LGB scheme has the potential to enhance the representation of entrainment–mixing in weather/climate models.

54 ENVIRONMENTAL SCIENCES↗

Peculiar velocities in redshift space: formalism, N-body simulations and perturbation theory

Direct measurements of peculiar velocities of galaxies and clusters of galaxies can in principle provide explicit information on the three dimensional mass distribution, but this information is modulated by the fact that velocity field is sampled at galaxy positions, and is thus probing galaxy momentum. We derive expressions for the cross power spectrum between the density and momentum field and the auto spectrum of the momentum field in redshift space, by extending the distribution function method to these statistics. The resulting momentum cross and auto power spectra in redshift space are expressed as infinite sums over velocity moment correlators in real space, as is the case for the density power spectrum in redshift space. We compute each correlator using Eulerian perturbation theory (PT) and halo biasing model and compare the resulting redshift-space velocity statistics to those measured from N-body simulations for both dark matter and halos. We find that in redshift space linear theory predictions for the density-momentum cross power spectrum as well as for the momentum auto spectrum fail to predict the N-body results at very large scales. On the other hand, our nonlinear PT prediction for these velocity statistics, together with real-space power spectrum for dark matter from simulations, improves the accuracy for both dark matter and halos. We also present the same analysis in configuration space, computing the redshift-space pairwise mean infall velocities and velocity correlation function and compare to nonlinear PT.

79 ASTRONOMY AND ASTROPHYSICS↗

Backflow Transformations via Neural Networks for Quantum Many-Body Wave Functions

Obtaining an accurate ground state wave function is one of the great challenges in the quantum many-body problem. In this Letter, we propose a new class of wave functions, neural network backflow (NNB). Here, the backflow approach, pioneered originally by Feynman and Cohen [Phys. Rev. 102, 1189 (1956)], adds correlation to a mean-field ground state by transforming the single-particle orbitals in a configuration-dependent way. NNB uses a feed-forward neural network to learn the optimal transformation via variational Monte Carlo calculations. NNB directly dresses a mean-field state, can be systematically improved, and directly alters the sign structure of the wave function. It generalizes the standard backflow [L. F. Tocchio et al., Phys. Rev. B 78, 041101(R) (2008)], which we show how to explicitly represent as a NNB. We benchmark the NNB on Hubbard models at intermediate doping, finding that it significantly decreases the relative error, restores the symmetry of both observables and single-particle orbitals, and decreases the double-occupancy density. Finally, we illustrate interesting patterns in the weights and bias of the optimized neural network.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Water Impact Test and Simulation of a Composite Energy Absorbing Fuselage Section

In March 2002, a 25-ft/s vertical drop test of a composite fuselage section was conducted onto water. The purpose of the test was to obtain experimental data characterizing the structural response of the fuselage section during water impact for comparison with two previous drop tests that were performed onto a rigid surface and soft soil. For the drop test, the fuselage section was configured with ten 100-lb. lead masses, five per side, that were attached to seat rails mounted to the floor. The fuselage section was raised to a height of 10-ft. and dropped vertically into a 15-ft. diameter pool filled to a depth of 3.5-ft. with water. Approximately 70 channels of data were collected during the drop test at a 10-kHz sampling rate. The test data were used to validate crash simulations of the water impact that were developed using the nonlinear, explicit transient dynamic codes, MSC.Dytran and LS-DYNA. The fuselage structure was modeled using shell and solid elements with a Lagrangian mesh, and the water was modeled with both Eulerian and Lagrangian techniques. The fluid-structure interactions were executed using the fast general coupling in MSC.Dytran and the Arbitrary Lagrange-Euler (ALE) coupling in LS-DYNA. Additionally, the smooth particle hydrodynamics (SPH) meshless Lagrangian technique was used in LS-DYNA to represent the fluid. The simulation results were correlated with the test data to validate the modeling approach. Additional simulation studies were performed to determine how changes in mesh density, mesh uniformity, fluid viscosity, and failure strain influence the test-analysis correlation.

Fasanella, Edwin L.↗

Butterfly velocities for holographic theories of general spacetimes

The butterfly velocity characterizes the spread of correlations in a quantum system. Recent work has provided a method of calculating the butterfly velocity of a class of boundary operators using holographic duality. Utilizing this and a presumed extension of the canonical holographic correspondence of AdS/CFT, we investigate the butterfly velocities of operators with bulk duals living in general spacetimes. We analyze some ubiquitous issues in calculating butterfly velocities using the bulk effective theory, and then extend the previously proposed method to include operators in entanglement shadows. Here in this paper, we explicitly compute butterfly velocities for bulk local operators in the holographic theory of flat Friedmann-Robertson-Walker spacetimes and find a universal scaling behavior for the spread of operators in the boundary theory, independent of dimension and fluid components. This result may suggest that a Lifshitz field theory with z = 4 is the appropriate holographic dual for these spacetimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An analytic mapping of oligomer potential energy surfaces to an effective Frenkel model

While the use of Frenkel-type models for semiconducting polymer assemblies and related molecular aggregates is well established, the direct parametrization of such models based on electronic structure data is attempted less frequently. In this work, we develop a systematic mapping procedure which is adapted to J-type and H-type homo-aggregate systems. The procedure is based upon the analytic solution of an inverse eigenvalue problem for an effective Frenkel Hamiltonian with nearest-neighbor couplings. Vibronic interactions are included for both site-local and site-correlated modes. For illustration, an application is presented to the excited-state ab initio potential energy surfaces (PESs) of an oligothiophene octamer. The procedure performs a pointwise mapping of the PESs of oligomers of arbitrary chain length n, provided that the electronic ground state and any two of the n lowest adiabatic states of the excitonic manifold of interest are known. These three states are reproduced exactly by the procedure while the remaining n − 2 states of the excitonic manifold can be predicted. Explicit conditions are derived permitting to verify whether a given data set is compatible with the effective Frenkel model under study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers

Total scattering and pair distribution function (PDF) methods allow for detailed study of local atomic order and disorder, including materials for which Rietveld refinements are not traditionally possible (amorphous materials, liquids, glasses and nanoparticles). With the advent of modern neutron time-of-flight (TOF) instrumentation, total scattering studies are capable of producing PDFs with ranges upwards of 100–200 Å, covering the correlation length scales of interest for many materials under study. Despite this, the refinement and subsequent analysis of data are often limited by confounding factors that are not rigorously accounted for in conventional analysis programs. Furthermore, while many of these artifacts are known and recognized by experts in the field, their effects and any associated mitigation strategies largely exist as passed-down `tribal' knowledge in the community, and have not been concisely demonstrated and compared in a unified presentation. This article aims to explicitly demonstrate, through reviews of previous literature, simulated analysis and real-world case studies, the effects of resolution, binning, bounds, peak shape, peak asymmetry, inconsistent conversion of TOF to d spacing and merging of multiple banks in neutron TOF data as they directly relate to real-space PDF analysis. Suggestions for best practice in analysis of data from modern neutron TOF total scattering instruments when using conventional analysis programs are made, as well as recommendations for improved analysis methods and future instrument design.

36 MATERIALS SCIENCE↗

Simulating High Energy Dynamic Impact of IM7/PEKK Continuous Fiber Laminated Thermoplastic Composite using Open Hole Coupon Experiments

The use of advanced thermoplastic composites (TPC) for structural applications in the aerospace and automotive industries has grown increasingly popular due to their high performance, high manufactured part output, and sustainability. Enhancing verification simulations of the progressive failure in TPCs at the coupon scale is needed to better validate advanced composite material models at larger length scales, such as element level panels. MAT_213, a tabulated composite material model, has been applied to simulate high velocity dynamic impact (HEDI) and is integrated in the LS-DYNA explicit finite element (FE) software. Previous efforts using MAT_213 have calibrated HEDI simulated failures with experimental data. Traditionally simulations have relied on a structured mesh to represent quasi-isotropic panels. For this study, a continuous fiber unidirectional tape, IM7/PEKK, was analyzed through a series of verification studies of notched laminate coupons, then validation analyses of quasi-isotropic panels under HEDI were compared with experimental data. Experiments using unidirectional TPC were performed to obtain tabulated stress vs strain curves using Digital Image Correlation (DIC) for input into MAT_213. Next, notched coupon experiments were used as an intermediate step to calibrate the damage and failure behavior in MAT_213. Lastly, investigations into differences between HEDI simulations using a fiber aligned mesh were compared with experimental failure patterns and damage sizes. The use of experimentally generated material behavior along with selective mesh layout improved HEDI predictions with minimal material parameter calibration.

Polymer matrix composites↗

Comparing plant litter molecular diversity assessed from proximate analysis and 13 C NMR spectroscopy

Accurate representation of the chemical diversity of litter in ecosystem-scale models is critical for improving predictions of decomposition rates and stabilization of plant material into soil organic matter. In this contribution, we conducted a systematic review to evaluate how conventional characterization of plant litter quality using proximate analysis compares with molecular-scale characterization using 13 C NMR spectroscopy. Using a molecular mixing model, we converted chemical shift regions from NMR into fractions of carbon (C) in five organic compound classes that are major constituents of plant material: carbohydrates, proteins, lignins, lipids, and carbonylic compounds. We found positive correlations between the acid soluble fraction and carbohydrates, and between the acid insoluble fraction and lignins. However, the acid-soluble fraction underestimated carbohydrates, and the acid insoluble fraction overestimated lignins by 243%. We identified two sources of uncertainties: i) disparities between litter chemical composition based on hydrolysability and actual chemical composition obtained from NMR and ii) conversion factors to translate proximate fractions into organic constituents. Both uncertainties are critical, potentially leading to misinterpretations of decay rates in litter decomposition models. Consequently, we recommend including explicit substrate chemistry data in the next generation of litter decomposition models.

59 BASIC BIOLOGICAL SCIENCES↗

Gate length and temperature dependence of negative differential transconductance in silicon quantum well metal-oxide-semiconductor field-effect transistors

Introducing quantum transport into silicon transistors in a manner compatible with industrial fabrication has the potential to transform the performance horizons of large scale integrated silicon devices and circuits. Explicit quantum transport as evidenced by negative differential transconductances (NDTCs) has been observed in a set of quantum well (QW) transistors fabricated using industrial silicon complementary metal-oxide-semiconductor processing. Detailed gate length and temperature dependence characteristics of the NDTCs in these devices have been measured. The QW potential was formed via lateral ion implantation doping on a commercial 45 nm technology node process line, and measurements of the transfer characteristics show NDTCs up to room temperature. Gate length dependence of NDTCs shows a correlation of the interface channel length with the number of NDTCs formed as well as with the gate voltage (V{sub G}) spacing between NDTCs. The V{sub G} spacing between multiple NDTCs suggests a quasi-parabolic QW potential profile. The temperature dependence is consistent with partial freeze-out of carrier concentration against a degenerately doped background.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Asymptotic behaviour of time averages for non-ergodic Gaussian processes

In this work, we study the behaviour of time-averages for stationary (non-ageing), but ergodicity-breaking Gaussian processes using their representation in Fourier space. We provide explicit formulae for various time-averaged quantities, such as mean square displacement, density, and analyse the behaviour of time-averaged characteristic function, which gives insight into rich memory structure of the studied processes. Moreover, we show applications of the ergodic criteria in Fourier space, determining the ergodicity of the generalised Langevin equation’s solutions. - Highlights: Ergodic criteria for Gaussian models which use Fourier transform are provided. Smooth, field Hamiltonian models are ergodic, discrete models are non-ergodic. Fractal Fourier structure can induce recurring correlations and non-mixing. Non-ergodic models exhibit non-linear dynamics and complex constants of motion. This non-linearity can be studied using time-averaged characteristic function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Data and scripts associated with the manuscript "Encoding Diel Hysteresis and the Birch Effect in Dryland Soil Respiration Models through Knowledge-Guided Deep Learning"

This package contains the data and scripts used in "Encoding Diel Hysteresis and the Birch Effect in Dryland Soil Respiration Models through Knowledge-Guided Deep Learning" (Jiang et al., 2022). The data.zip file contains the flux tower and automated chamber observations used for developing the deep learning model for modeling soil respiration. The scripts.zip file contains the Jupyter notebooks and python scripts for preprocessing the data, training the deep learning models, and postprocessing the results. The src.zip contains the source code for training the deep learning model, performing mutual information analysis, and plotting functions. The trained_models.zip contains multiple folders used for hosting the trained deep-learning models and the associated soil respiration predictions. The whole process is performed using python. We include the REAMD.md to document the python package requirements.Soil respiration in dryland ecosystems is challenging to model due to its complex interactions with environmental drivers. Knowledge-guided deep learning provides a much more effective means of accurately representing these complex interactions than traditional Q10-based models. Mutual information analysis revealed that future soil temperature shares more information with soil respiration than past soil temperature, consistent with their clockwise diel hysteresis. We explicitly encoded diel hysteresis, soil drying, and soil rewetting effects on soil respiration dynamics in a newly designed Long Short Term Memory (LSTM) model. The model takes both past and future environmental drivers as inputs to predict soil respiration. The new LSTM model substantially outperformed three Q10-based models and the Community Land Model when reproducing the observed soil respiration dynamics in a semi-arid ecosystem. The new LSTM model clearly demonstrated its superiority for temporally extrapolating soil respiration dynamics, such that the resulting correlation with observational data is up to 0.7 while the correlations of both Q10-based models and the Community Land Model (CLM) are less than 0.4. Our results underscore the high potential for knowledge-guided deep learning to replace Q10-based soil respiration modules in Earth system models.

54 ENVIRONMENTAL SCIENCES↗

Encoding Diel Hysteresis and the Birch Effect in Dryland Soil Respiration Models through Knowledge-Guided Deep Learning

Soil respiration in dryland ecosystems is challenging to model due to its complex interactions with environmental drivers. Knowledge-guided deep learning provides a much more effective means of accurately representing these complex interactions than traditional Q10-based models. Mutual information analysis revealed that future soil temperature shares more information with soil respiration than past soil temperature, consistent with their clockwise diel hysteresis. We explicitly encoded diel hysteresis, soil drying, and soil rewetting effects on soil respiration dynamics in a newly designed Long Short Term Memory (LSTM) model. The model takes both past and future environmental drivers as inputs to predict soil respiration. The new LSTM model substantially outperformed three Q10-based models and the Community Land Model when reproducing the observed soil respiration dynamics in a semi-arid ecosystem. The new LSTM model clearly demonstrated its superiority for temporally extrapolating soil respiration dynamics, such that the resulting correlation with observational data is up to 0.7 while the correlations of the Q10-based models and the Community Land Model (CLM) are less than 0.4. Our results underscore the high potential for knowledge-guided deep learning to replace Q10-based soil respiration modules in Earth system models.

Jiang, Peishi↗

Multicomponent Equilibrium Models for Testing Geothermometry Approaches

Geothermometry is an important tool for estimating deep reservoir temperature from the geochemical composition of shallower and cooler waters. The underlying assumption of geothermometry is that the waters collected from shallow wells and seeps maintain a chemical signature that reflects equilibrium in the deeper reservoir. Many of the geothermometers used in practice are based on correlation between water temperatures and composition or using thermodynamic calculations based a subset (typically silica, cations or cation ratios) of the dissolved constituents. An alternative approach is to use complete water compositions and equilibrium geochemical modeling to calculate the degree of disequilibrium (saturation index) for large number of potential reservoir minerals as a function of temperature. We have constructed several “forward” geochemical models using The Geochemist’s Workbench to simulate the change in chemical composition of reservoir fluids as they migrate toward the surface. These models explicitly account for the formation (mass and composition) of a steam phase and equilibrium partitioning of volatile components (e.g., CO2, H2S, and H2) into the steam as a result of pressure decreases associated with upward fluid migration from depth. We use the synthetic data generated from these simulations to determine the advantages and limitations of various geothermometry and optimization approaches for estimating the likely conditions (e.g., temperature, pCO2) to which the water was exposed in the deep subsurface. We demonstrate the magnitude of errors that can result from boiling, loss of volatiles, and analytical error from sampling and instrumental analysis. The estimated reservoir temperatures for these scenarios are also compared to conventional geothermometers. These results can help improve estimation of geothermal resource temperature during exploration and early development.

15 GEOTHERMAL ENERGY↗

Methane and carbon dioxide emissions from 40 lakes along a north–south latitudinal transect in Alaska

Uncertainties in the magnitude and seasonality of various gas emission modes, particularly among different lake types, limit our ability to estimate methane (CH 4 ) and carbon dioxide (CO 2 ) emissions from northern lakes. Here we assessed the relationship between CH 4 and CO 2 emission modes in 40 lakes along a latitudinal transect in Alaska to lakes' physicochemical properties and geographic characteristics, including permafrost soil type surrounding lakes. Emission modes included direct ebullition, diffusion, storage flux, and a newly identified ice-bubble storage (IBS) flux. We found that all lakes were net sources of atmospheric CH 4 and CO 2 , but the climate warming impact of lake CH 4 emissions was 2 times higher than that of CO 2 . Ebullition and diffusion were the dominant modes of CH 4 and CO 2 emissions, respectively. IBS, ~10% of total annual CH 4 emissions, is the release to the atmosphere of seasonally ice-trapped bubbles when lake ice confining bubbles begins to melt in spring. IBS, which has not been explicitly accounted for in regional studies, increased the estimate of springtime emissions from our study lakes by 320%. Geographically, CH 4 emissions from stratified, mixotrophic interior Alaska thermokarst (thaw) lakes formed in icy, organic-rich yedoma permafrost soils were 6-fold higher than from non-yedoma lakes throughout the rest of Alaska. The relationship between CO 2 emissions and geographic parameters was weak, suggesting high variability among sources and sinks that regulate CO 2 emissions (e.g., catchment waters, pH equilibrium). Total CH 4 emission was correlated with concentrations of soluble reactive phosphorus and total nitrogen in lake water, Secchi depth, and lake area, with yedoma lakes having higher nutrient concentrations, shallower Secchi depth, and smaller lake areas. Our findings suggest that permafrost type plays important roles in determining CH 4 emissions from lakes by both supplying organic matter to methanogenesis directly from thawing permafrost and by enhancing nutrient availability to primary production, which can also fuel decomposition and methanogenesis.

54 ENVIRONMENTAL SCIENCES↗

CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials

In this paper, we present CTRAMER (Charge-Transfer RAtes from Molecular dynamics, Electronic structure, and Rate theory)—an opensource software package for calculating interfacial charge-transfer (CT) rate constants in organic photovoltaic (OPV) materials based on ab initio calculations and molecular dynamics simulations. The software is based on identifying representative donor/acceptor geometries within interfacial structures obtained from molecular dynamics simulation of donor/acceptor blends and calculating the corresponding Fermi’s golden rule CT rate constants within the framework of the linearized-semiclassical approximation. While the methods used are well established, the integration of these state-of-the-art tools originating from different disciplines to study photoinduced CT processes with explicit treatment of the environment, in our opinion, makes this package unique and innovative. The software also provides tools for investigating other observables of interest. After outlining the features and implementation details, the usage and performance of the software are demonstrated with results from an example OPV system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗