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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 253 records · Page 14

Resolving the phase of Fano resonance wave packets with photoelectron frequency-resolved optical gating

The creation of structured electronic wave packets (EWPs) energetically close to Fano resonances has been achieved with ultrafast extreme ultraviolet coherent light sources. However, direct real-time observations of EWP evolution and full reconstructions of the quantum properties of EWPs, including both amplitude and phase, are lacking. Here we introduce and demonstrate a comprehensive approach for the direct measurement and complete characterization of structured EWPs created within a prototypical Fano resonance. Because of its analogy with frequency-resolved optical gating (FROG), we named the method photoelectron FROG. The correlated EWP is initiated by a carefully engineered extreme UV pump pulse. A weak near-infrared laser field, serving as a probe pulse, samples the evolution of the EWPs in the time domain, as well as in the frequency domain. The amplitude and phase of the EWPs are obtained via a time-dependent reconstruction algorithm based on a short-time Fourier transformation. Given the excellent agreement between our experimental results and time-dependent reconstructions, we expect this method to be broadly applicable to the study of ultrafast processes, especially electronic ones, in complex systems, as well as the coherent control of such systems on their fundamental timescales.

quantum optics↗

Detecting rare neutral atomic-carbon absorbers with a deep neural network

ABSTRACT C i absorbers play an important role as indicators for exploring the presence of cold gas in the interstellar medium of galaxies. However, the current data base of C i absorbers is very limited due to their weak absorption feature and rarity. Here, we report results from a search of C i λλ1560, 1656 absorption lines using Mg ii absorbers as signposts with modified deep learning algorithms, which provides a very quick way to search for weak C i absorber candidates. A total of 107 C i absorbers were detected, which nearly doubles the size of previously known samples. In addition, we found 17 C i absorbers to be associated with 2175 Å dust absorbers (2DAs), i.e. about 16 per cent C i absorbers are associated with 2DAs. Comparing the average dust depletion patterns of C i absorbers with those of damped Lyman α absorbers (DLAs), Mg ii absorbers, Ca ii absorbers, and 2175 Å dust absorbers (2DAs) shows that C i absorbers generally have environments with more dust than DLAs, Mg ii, and Ca ii absorbers, but similar to dust in 2DAs. Similarity between the dust depletion pattern of C i absorbers to that of the warm disc in the Milky Way indicates that C i absorption clouds are possibly associated with disc components in distant galaxies. Therefore, C i absorbers are confirmed to be excellent probes to trace cold gas and dust in the Universe.

Ge, Jian↗

Improved microgrid resiliency through distributionally robust optimization under a policy-mode framework

Critical energy infrastructure are constantly under stress due to the ever increasing disruptions caused by wildfires, hurricanes, other weather related extreme events and cyber-attacks. Hence it becomes important to make critical infrastructure resilient to threats from such cyber-physical events. However, such events are hard to predict and numerous in nature and type and it becomes infeasible to make a system resilient to every possible such cyber-physical event. Such an approach can make the system operation overly conservative and impractical to operate. Furthermore, distributions of such events are hard to predict and historical data available on such events can be very sparse, making the problem even harder to solve. To deal with these issues, in this paper we present a policy-mode framework that enumerates and predicts the probability of various cyber-physical events and then a distributionally robust optimization (DRO) formulation that is robust to the sparsity of the available historical data. The proposed algorithm is illustrated on an islanded microgrid example: a modified IEEE 123-node feeder with distributed energy resources (DERs) and energy storage. Simulations are carried to validate the resiliency metrics under the sampled disruption events.

Nazir, Mohammad Nawaf↗

Multi-scale Simulation, Calibration, and Optimization of Calcium Carbonate Precipitation in Microbial Communities

Ensuring the efficient engineering of microbially induced calcium carbonate precipitation (MICP) is crucial for a variety of environmental and civil engineering applications, such as soil stabilization and carbon sequestration. Addressing this need, we present a comprehensive multi-scale workflow that begins with the isolation of calcium carbonate-producing microbes from soil samples, followed by metagenomic sequencing and metabolic reconstruction. We then characterize microbial growth phenotypes under diverse nutrient conditions, compare observed growth with metabolic model predictions, and apply the Consistent Reproduction of Phenotype (CROP) algorithm to refine these models. Furthermore, we analyze metabolite consumption and production, and develop a consumer-resource model that is calibrated using time-series measurements of growth rates, pH levels, and calcium carbonate precipitation. The primary benefit of our approach lies in its ability to predict and control MICP outcomes, facilitated by a Bayesian methodology that incorporates priors on initial conditions and parameters. This allows us to compute posteriors by integrating experimental data, and to solve a risk optimization problem under uncertainty to identify nutrient conditions that maximize calcium carbonate production. In contrast to non-Bayesian methods, which fail to quantify uncertainty accurately, our approach provides a more reliable pathway to optimizing nutrient conditions, enhancing the likelihood of achieving desired MICP outcomes. This positions our method as a superior alternative in the quest to improve MICP through engineered microbial consortia.

54 ENVIRONMENTAL SCIENCES↗

Selection function of clusters in Dark Energy Survey year 3 data from cross-matching with South Pole Telescope detections

Context. Galaxy clusters selected based on overdensities of galaxies in photometric surveys provide the largest cluster samples. However, modeling the selection function of such samples is complicated by noncluster members projected along the line of sight (projection effects) and the potential detection of unvirialized objects (contamination). Aims. We empirically constrained the magnitude of these effects by cross-matching galaxy clusters selected in the Dark Energy Survey data with the redMaPPer algorithm with significant detections in three South Pole Telescope surveys (SZ, pol-ECS, pol-500d). Methods. For matched clusters, we augmented the redMaPPer catalog with the SPT detection significance. For unmatched objects we used the SPT detection threshold as an upper limit on the SZe signature. Using a Bayesian population model applied to the collected multiwavelength data, we explored various physically motivated models to describe the relationship between observed richness and halo mass. Results. Our analysis reveals a clear preference for models with an additional skewed scatter component associated with projection effects over a purely log-normal scatter model. We rule out significant contamination by unvirialized objects at the high-richness end of the sample. While dedicated simulations offer a well-fitting calibration of projection effects, our findings suggest the presence of redshift-dependent trends that these simulations may not have captured. Our findings highlight that modeling the selection function of optically detected clusters remains a complicated challenge that requires a combination of simulation and data-driven approaches.

79 ASTRONOMY AND ASTROPHYSICS↗

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗

LDRD Abbreviated report: High-Order General-Discrete-Ordinates Method Enabling Efficient Deterministic Transport in Hydrodynamic Simulations

Deterministic transport simulations for national-security and energy applications often operate in high-dimensional phase-space, where accuracy and cost both become major challenges. A common numerical artifact in such problems is the “ray-effect,” which appears as unphysical streaks. Beyond misinterpretation, these artifacts can contaminate tightly coupled physics, such as fluid dynamics, radiation-hydrodynamics, and laser-plasma interactions, eroding the predictive capability of entire multiphysics workflows. Our objective was to make high-dimension studies practical on modern hardware while mitigating the ray-effect without relying on prohibitively expensive sampling approaches such as Monte Carlo methods. We developed the Generic Discretization Library (GenDiL), a Graphics Processing Unit (GPU)-first framework that uses high-order Discontinuous Galerkin (DG) methods and matrix-free algorithms to reduce memory usage and improve computational efficiency, critical for phase-space simulations. GenDiL supports phase-space adaptivity in both mesh size and polynomial order (hp-adaptivity) to place resolution only where it is needed. A central capability is Local Dimensional Refinement (LDR), which couples lower-dimension continuum models to higher-dimension kinetic models through stable and conservative interfaces, so that high-fidelity physics is applied only in regions where it is essential. Building on the GenDiL framework, we developed the General SN (GSN) family of algorithms as a true generalization of the polar SN approach (discrete ordinates, often denoted SN). Rather than tying discrete ordinates to a specific polar change of coordinates, GSN formulates transport on an arbitrary change of coordinates chosen to reduce ray-effect. We studied two complementary variants: an analytic variant, where the coordinate map is prescribed in advance by a closed-form function; and a data-driven variant, where a quantity of interest, such as the net flux, guides the coordinate system. GenDiL provides the library infrastructure for efficient GPU execution, but the GSN concept is algorithmic and independent of any one library. Across representative high-dimension tests, including non-symmetric solutions, both variants delivered strong ray-effect mitigation at practical cost, moving four- to six-dimensional analysis toward repeatable, routine studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Machine Learning Correlation of Electron Micrographs and ToF-SIMS for the Analysis of Organic Biomarkers in Mudstone

The spatial distribution of organics in geological samples can be used to determine when and how these organics were incorporated into the host rock. Mass spectrometry (MS) imaging can rapidly collect a large amount of data, but ions produced are mixed without discrimination, resulting in complex mass spectra that can be difficult to interpret. Here, we apply unsupervised and supervised machine learning (ML) to help interpret spectra from time-of-flight-secondary ion mass spectrometry (ToF-SIMS) of an organic-carbon-rich mudstone of the Middle Jurassic of England (UK). It was previously shown that the presence of sterane molecular biomarkers in this sample can be detected via ToF-SIMS (Pasterski, M. J. et al., Astrobiology 2023, 23, 936). We use unsupervised ML on scanning electron microscopy–electron dispersive spectroscopy (SEM-EDS) measurements to define compositional categories based on differences in elemental abundances. We then test the ability of four ML algorithms─k-nearest neighbors (KNN), recursive partitioning and regressive trees (RPART), eXtreme gradient boost (XGBoost), and random forest (RF)─to classify the ToF-SIM spectra using (1) the categories assigned via SEM-EDS, (2) organic and inorganic labels assigned via SEM-EDS, and (3) the presence or absence of detectable steranes in ToF-SIMS spectra. In terms of predictive accuracy and balanced accuracy, KNN was the best performing model and RPART the worst. The feature importance, or the specific features of the ToF-SIM spectra used by the models to make classifications, cannot be determined for KNN, preventing posthoc model interpretation. Nevertheless, the feature importance extracted from the other models was useful for interpreting spectra. In conclusion, we determined that some of the organic ions used to classify biomarker containing spectra may be fragment ions derived from kerogen which is abundant in this mudstone sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Variance-Reduced Accelerated First-Order Methods: Central Limit Theorems and Confidence Statements

In this paper, we consider a strongly convex stochastic optimization problem and propose three classes of variable sample-size stochastic first-order methods: (i) the standard stochastic gradient descent method, (ii) its accelerated variant, and (iii) the stochastic heavy-ball method. In each scheme, the exact gradients are approximated by averaging across an increasing batch size of sampled gradients. We prove that when the sample size increases at a geometric rate, the generated estimates converge in mean to the optimal solution at an analogous geometric rate for schemes (i)–(iii). Based on this result, we provide central limit statements, whereby it is shown that the rescaled estimation errors converge in distribution to a normal distribution with the associated covariance matrix dependent on the Hessian matrix, the covariance of the gradient noise, and the step length. If the sample size increases at a polynomial rate, we show that the estimation errors decay at a corresponding polynomial rate and establish the associated central limit theorems (CLTs). Under certain conditions, we discuss how both the algorithms and the associated limit theorems may be extended to constrained and nonsmooth regimes. As a result, we provide an avenue to construct confidence regions for the optimal solution based on the established CLTs and test the theoretical findings on a stochastic parameter estimation problem.

Lei, Jinlong↗

Post-hoc reweighting of hadron production in the Lund string model

We present a method for reweighting flavor selection in the Lund string fragmentation model. This is the process of calculating and applying event weights enabling fast and exact variation of hadronization parameters on pre-generated event samples. The procedure is post hoc, requiring only a small amount of additional information stored per event, and allowing for efficient estimation of hadronization uncertainties without repeated simulation. Weight expressions are derived from the hadronization algorithm itself, and validated against direct simulation for a wide range of observables and parameter shifts. The hadronization algorithm can be viewed as a hierarchical Markov process with stochastic rejections, a structure common to many complex simulations outside of high-energy physics. This perspective makes the method modular, extensible, and potentially transferable to other domains. We demonstrate the approach in Pythia, including both coverage considerations and timing benefits. For the purpose of this paper, our goal is to develop and demonstrate the the formalism, and we therefore exclude several model variations for baryon production (popcorn model, junction production) needed for proton collisions. These will be the topic of a future paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

GSplit: Scaling Graph Neural Network Training on Large Graphs via Split-Parallelism

Graph neural networks (GNNs), an emerging class of machine learning models for graphs, have gained popularity for their superior performance in various graph analytical tasks. Mini-batch training is commonly used to train GNNs on large graphs, and data parallelism is the standard approach to scale mini-batch training across multiple GPUs. Data parallel approaches contain redundant work as subgraphs sampled by different GPUs contain significant overlap. To address this issue, we introduce a hybrid parallel mini-batch training paradigm called Split parallelism. Split parallelism avoids redundant work by splitting the sampling, loading, and training of each mini-batch across multiple GPUs. Split parallelism, however, introduces communication overheads that can be more than the savings from removing redundant work. We further present a lightweight partitioning algorithm that probabilistically minimizes these overheads. We implement spllit parllelism in GSplit and show that it outperforms state-of-the-art mini-batch training systems like DGL, Quiver, and P3.

Lim, Seung-Hwan [ORNL] (ORCID:0000000194616866)↗

Experimental Examination of Additively Manufactured Patterns on Structural Nuclear Materials for Digital Image Correlation Strain Measurements

Abstract Background There are a limited number of commercially available sensors for monitoring the deformation of materials in-situ during harsh environment applications, such as those found in the nuclear and aerospace industries. Such sensing devices, including weldable strain gauges, extensometers, and linear variable differential transformers, can be destructive to material surfaces being investigated and typically require relatively large surface areas to attach (> 10 mm in length). Digital image correlation (DIC) is a viable, non-contact alternative to in-situ strain deformation. However, it often requires implementing artificial patterns using splattering techniques, which are difficult to reproduce. Objective Additive manufacturing capabilities offer consistent patterns using programmable fabrication methods. Methods In this work, a variety of small-scale periodic patterns with different geometries were printed directly on structural nuclear materials (i.e., stainless steel and aluminum tensile specimens) using an aerosol jet printer (AJP). Unlike other additive manufacturing techniques, AJP offers the advantage of materials selection. DIC was used to track and correlate strain to alternative measurement methods during cyclic loading, and tensile tests (up to 1100 µɛ) at room temperature. Results The results confirmed AJP has better control of pattern parameters for small fields of view and facilitate the ability of DIC algorithms to adequately process patterns with periodicity. More specifically, the printed 100 μm spaced dot and 150 μm spaced line patterns provided accurate measurements with a maximum error of less than 2% and 4% on aluminum samples when compared to an extensometer and commercially available strain gauges. Conclusion Our results highlight a new pattern fabrication technique that is form factor friendly for digital image correlation in nuclear applications.

Novich, K. A. (ORCID:0000000204466022)↗

Framework of compressive sensing and data compression for 4D-STEM

Four-dimensional Scanning Transmission Electron Microscopy (4D-STEM) is a powerful technique for high-resolution and high-precision materials characterization at multiple length scales, including the characterization of beam-sensitive materials. However, the field of view of 4D-STEM is relatively small, which in absence of live processing is limited by the data size required for storage. Furthermore, the rectilinear scan approach currently employed in 4D-STEM places a resolution- and signal-dependent dose limit for the study of beam sensitive materials. Improving 4D-STEM data and dose efficiency, by keeping the data size manageable while limiting the amount of electron dose, is thus critical for broader applications. Here we introduce a general method for reconstructing 4D-STEM data with subsampling in both real and reciprocal spaces at high fidelity. The approach is first tested on the subsampled datasets created from a full 4D-STEM dataset, and then demonstrated experimentally using random scan in real-space. The same reconstruction algorithm can also be used for compression of 4D-STEM datasets, leading to a large reduction (100 times or more) in data size, while retaining the fine features of 4D-STEM imaging, for crystalline samples.

4D-STEM↗

DESI peculiar velocity survey – Fundamental Plane

The Dark Energy Spectroscopic Instrument (DESI) peculiar velocity survey aims to measure the peculiar velocities of early- and late-type galaxies within the DESI footprint using both the Fundamental Plane and optical Tully–Fisher relations. Direct measurements of peculiar velocities can significantly improve constraints on the growth rate of structure, reducing uncertainty by a factor of approximately 2.5 at redshift 0.1 compared to the DESI Bright Galaxy Survey’s redshift space distortion measurements alone. We assess the quality of stellar velocity dispersion measurements from DESI spectroscopic data. These measurements, along with photometric data from the Legacy Survey, establish the Fundamental Plane relation and determine distances and peculiar velocities of early-type galaxies. During survey validation, we obtain spectra for 6698 unique early-type galaxies, up to a photometric redshift of 0.15. 64 per cent of observed galaxies (4267) have relative velocity dispersion errors below 10 per cent. This percentage increases to 75 per cent if we restrict our sample to galaxies with spectroscopic redshifts below 0.1. We use the measured central velocity dispersion, along with photometry from the DESI Legacy Imaging Surveys, to fit the Fundamental Plane parameters using a 3D Gaussian maximum likelihood algorithm that accounts for measurement uncertainties and selection cuts. In addition, we conduct zero-point calibration using the absolute distance measurements to the Coma cluster, leading to a value of the Hubble constant, H 0 = 76.05 ± 0.35 (statistical) ±0.49 (systematic Fundamental Plane) ±4.86 (statistical due to calibration) km s –1 Mpc –1 ⁠. This H 0 value is within 2σ of Planck cosmic microwave background results and within 1σ of other low-redshift distance indicator-based measurements.

cosmological parameters↗

Rotational Millimeter-Wave Shoe Scanner Using the Discrete Fourier Transform for Backprojection-Based Image Reconstruction

An active 3D microwave / millimeter-wave shoe scanner was previously developed at the Pacific Northwest National Laboratory (PNNL) using two linear arrays scanned over a rectilinear aperture. The radar system chirps a frequency sweep from 10-40 GHz. These frequencies allow imaging through optically opaque material such as leather, rubber, plastics, and other dielectrics. The system was designed to detect concealed items in the soles of shoes while allowing people to leave their shoes on through a security checkpoint. To shrink the footprint of the system, a new iteration of the design has been developed that scans the two linear arrays over a circular aperture. This new footprint opens the possibility of it being installed in the floor of a cylindrical millimeter-wave body scanner. The backprojection-based multilayer dielectric image reconstruction developed at PNNL can easily handle arbitrary spatial sampling, accommodating the new rotational shoe scanner design. Commonly, the fast Fourier transform (FFT) is used to efficiently compute the range response from the data collected by the system as a preprocessing step to the backprojection algorithm. It was found that converting to range using the discrete Fourier transform (DFT) directly has some advantages over the FFT. For example, nonlinear and non-uniform frequency sweeps can easily be compensated for during the computation of the DFT and only the range bins of interest need to be computed and their spacing can be chosen arbitrarily. Because the range conversion step of the image reconstruction is the fastest part of the process there is very little speed penalty for using the DFT over the FFT and it can even increase the speed of image reconstruction when the ranges of interest are fewer than the total span that is calculated in the FFT.

Millimeter-wave imaging, microwave imaging, shoe s↗

Optimizing Grain Boundary Structures with LAMMPS Using Evolutionary Algorithms

Grain boundary structure optimization is an important part of materials modeling. Current methods for grain boundary structure optimization involve inefficient, time-consuming processes that do not fully explore the interface parameter space. Evolutionary algorithms have recently been demonstrated to be effective at determining both stable and metastable grain boundary interface structures. In this work, we demonstrate the use of GBOpt, a grain boundary structure optimization software designed to use the Large-scale Atomic/Molecular Massively Parallel Simulation (LAMMPS) software to efficiently determine grain boundary structures. We demonstrate that a only a few manipulations, namely atom insertion, atom removal, and relative grain displacement, are sufficient to explore much of the grain boundary structure parameter space. The efficacy of this approach is demonstrated on an FCC Ni system, and a BCC Fe system. The computational cost is compared against the gamma-surface sampling approach to demonstrate performance improvement.

Evolutionary algorithms↗

Preserving nonlinear constraints in variational flow filtering data assimilation

Data assimilation aims to estimate the states of a dynamical system by optimally combining sparse and noisy observations of the physical system with uncertain forecasts produced by a computational model. The states of many dynamical systems of interest obey nonlinear physical constraints, and the corresponding dynamics is confined to a certain sub-manifold of the state space. Standard data assimilation techniques applied to such systems yield posterior states lying outside the manifold, violating the physical constraints. This work focuses on particle flow filters which use stochastic differential equations to evolve state samples from a prior distribution to samples from an observation-informed posterior distribution. The variational Fokker-Planck (VFP)—a generic particle flow filtering framework—is extended to incorporate non-linear, equality state constraints in the analysis. To this end, two algorithmic approaches that modify the VFP stochastic differential equation are discussed: (i) VFPSTAB, to inexactly preserve constraints with the addition of a stabilizing drift term, and (ii) VFPDAE, to exactly preserve constraints by treating the VFP dynamics as a stochastic differential-algebraic equation (SDAE). Additionally, an implicit-explicit time integrator is developed to evolve the VFPDAE dynamics. The strength of the proposed approach for constraint preservation in data assimilation is demonstrated on three test problems: the double pendulum, Korteweg-de-Vries, and the incompressible Navier-Stokes equations.

97 MATHEMATICS AND COMPUTING↗

Computationally efficient and error aware surrogate construction for numerical solutions of subsurface flow through porous media

Limiting the injection rate to restrict the pressure below a threshold at a critical location can be an important goal of simulations that model the subsurface pressure between injection and extraction wells. The pressure is approximated by the solution of Darcy’s partial differential equation for a given permeability field. The subsurface permeability is modeled as a random field since it is known only up to statistical properties. This induces uncertainty in the computed pressure. Solving the partial differential equation for an ensemble of random permeability simulations enables estimating a probability distribution for the pressure at the critical location. These simulations are computationally expensive, and practitioners often need rapid online guidance for real-time pressure management. An ensemble of numerical partial differential equation solutions is used to construct a Gaussian process regression model that can quickly predict the pressure at the critical location as a function of the extraction rate and permeability realization. The Gaussian process surrogate analyzes the ensemble of numerical pressure solutions at the critical location as noisy observations of the true pressure solution, enabling robust inference using the conditional Gaussian process distribution. Our first novel contribution is to identify a sampling methodology for the random environment and matching kernel technology for which fitting the Gaussian process regression model scales as O ( n log n ) instead of the typical O ( n 3 ) rate in the number of samples n used to fit the surrogate. The surrogate model allows almost instantaneous predictions for the pressure at the critical location as a function of the extraction rate and permeability realization. Our second contribution is a novel algorithm to calibrate the uncertainty in the surrogate model to the discrepancy between the true pressure solution of Darcy’s equation and the numerical solution. Finally, although our method is derived for building a surrogate for the solution of Darcy’s equation with a random permeability field, the framework broadly applies to solutions of other partial differential equations with random coefficients.

54 ENVIRONMENTAL SCIENCES↗