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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 847 records · Page 47

Phase Transitions in the Antiferromagnetic Heisenberg Model on a Body-Centered Cubic Lattice with Allowance for the Next-Nearest-Neighbor Interactions

Based on the replica exchange Monte Carlo algorithm and histogram analysis of data, the phase transitions in the three-dimensional antiferromagnetic Heisenberg model on a body-centered cubic lattice with allowance for the next-nearest-neighbor interaction are studied. The study is performed for the nextnearest- neighbor exchange interaction ratio of r = 1. It is established that, for this model, the transition from the antiferromagnetic to paramagnetic phase is a first-order phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Studying Thermodynamic Properties of the Ising Model on a Body-Centered Cubic Lattice with Competing Exchange Interactions

Using the Monte Carlo method, magnetic structures of the ground state and thermodynamic properties of the antiferromagnetic Ising model on a body-centered cubic lattice with competing exchange interactions are studied. The investigations are carried out for the ratio of the exchange interactions of next and nearest neighbors r = J{sub 2}/J{sub 1} = 2/3. All possible magnetic structures of the ground state for this ratio of exchange interactions have been obtained. It has been shown that at r = 2/3 the competition of exchange interactions does not lead to the appearance of frustration and degeneracy of the ground state. Based on the histogram data analysis, it has been shown that the phase transition of the second kind is observed in the model under study at r = 2/3.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Phase Transitions and the Critical Properties of the Heisenberg Model on a Body-Centered Cubic Lattice

The Monte Carlo replica technique is used to study phase transitions and the thermodynamic and critical properties of the three-dimensional Heisenberg antiferromagnetic model on the body-centered cubic lattice with the inclusion of the interaction of the nearest and the next-nearest neighbors. The studies are performed for the proportions of the values of the exchange interactions of the nearest and the next-nearest neighbors in the range of values of k [0.0, 0.6]. The phase transition character is analyzed based on the histogram method. The overall set of static critical indices is calculated in terms of the theory of the finite-dimensional scaling. It is shown that the class of the critical behavior universality of this model is conserved in the above range of values of k.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Phase Transitions and the Thermodynamic Properties of the Potts Model with the Number of Spin States q = 4 on a Triangular Lattice

The phase transitions and the thermodynamic properties of the two-dimensional ferromagnetic Potts model with the number of spin states q = 4 on a triangular lattice are studied on the base of the Wang–Landau algorithm of the Monte Carlo method. The phase transition characters are analyzed using the method of the four-order Binder cumulants and the histogram analysis of the data. It is found that a first-order phase transition is observed in the model under study.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Locally Adapting Technique for Edge Detection using Image Segmentation

Rapid growth in the field of quantitative digital image analysis is paving the way for scientific researchers to make precise measurements about objects in an image. To compute quantities from an image such as the density of compressed materials or the velocity of a shockwave, object boundaries must first be determined. Images containing regions that each have a spatial trend in intensity are of particular interest here. For edge detection, we present a supervised, statistical image segmentation method that incorporates spatial information to locate boundaries between regions with overlapping intensity histograms, specifically for images where the regions are known but precise boundary locations are unknown. The segmentation of a pixel is determined by comparing its intensity to distributions from nearby pixel intensities, and a gradient of the segmented image indicates edge locations. Because of the statistical nature of the algorithm, we use maximum likelihood estimation to quantify uncertainty about each boundary. We demonstrate the success of this algorithm at locating boundaries and providing uncertainty bands on a radiograph of a multicomponent cylinder and on an optical image of a laser-induced shockwave.

97 MATHEMATICS AND COMPUTING↗

A practical guide to unbinned unfolding

Unfolding, in the context of high-energy particle physics, refers to the process of removing detector distortions in experimental data. The resulting unfolded measurements are straightforward to use for direct comparisons between experiments and a wide variety of theoretical predictions. For decades, popular unfolding strategies were designed to operate on data formatted as one or more binned histograms. In recent years, new strategies have emerged that use machine learning to unfold datasets in an unbinned manner, allowing for higher-dimensional analyses and more flexibility for current and future users of the unfolded data. This guide comprises recommendations and practical considerations from researchers across a number of major particle physics experiments who have recently put these techniques into practice on real data.

Canelli, Florencia [Univ. of Zurich (Switzerland)]↗

Poster Abstract: Leveraging Large Language Models to Reveal Interpretable Cooling Behaviors from Smart Thermostat Data

Frequent heatwaves and hot summers increasingly challenge occupant comfort, health, and energy grid stability. Addressing these challenges requires a detailed understanding of household cooling behaviors, such as thermostat adjustments and adaptive responses to extreme conditions. Traditional analyses often rely on aggregated numerical metrics that overlook subtle but important household-specific variations. In this study, we introduce a generalizable methodology that integrates large language models (LLMs) with vision capabilities to enable scalable and detailed analysis of residential thermostat data. Using Ecobee's Donate Your Data (DYD) dataset—which provides five-minute records of indoor temperatures, thermostat setpoints, and HVAC runtimes—we focus on two U.S. cities with contrasting summer climates : Austin (TX) and Phoenix (AZ). Because raw time-series data are not well suited for direct LLM analysis, we transform them into visual representations, such as daily indoor temperature trajectories and weekly runtime histograms, to better capture behavioral variations. Leveraging LLMs' visual interpretation, we extract descriptive behavioral features, including temperature preferences, time-of-day cooling orientation, anticipatory versus reactive heatwave responses, and behavioral consistency. These semantic features support unsupervised clustering to identify distinct occupant archetypes at scale, revealing differences—such as morning-centric anticipatory coolers versus households that shift toward warmer setpoints during heatwaves—that can inform demand response, resilience planning, and health-aware interventions. By converting raw numerical data into interpretable behavioral patterns, this methodology enables scalable and practical analysis of occupant behavior, supporting actionable insights for comfort, resilience, and energy management.

Nihar, Kopal↗

Troubleshooting deep-learner training data problems using an evolutionary algorithm on Summit

Architectural and hyper-parameter design choices can influence deep-learner (DL) model fidelity but can also be affected by malformed training and validation data. However, practitioners may spend significant time refining layers and hyper-parameters before discovering that distorted training data was impeding training progress. We found that an evolutionary algorithm (EA) can be used to diagnose this kind of DL problem. An EA evaluated thousands of DL configurations on Summit that yielded no overall improvement in DL performance, which suggested problems with the training and validation data. We suspected that Contrast Limited Adaptive Histogram Equalization (CLAHE) enhancement that was applied to previously generated digital surface models (DSMs), for which we were training DLs to find errors, had damaged the training data. Subsequent runs with an alternative global normalization yielded significantly improved DL performance. However, the DL Intersection Over Union (IOU) still exhibited consistent sub-par performance, which suggested further problems with the training data and DL approach. Nonetheless, we were able to diagnose this problem within a 12-hour span via Summit runs, which prevented several weeks of unproductive trial-and-error DL configuration refinement, and allowed for a more timely convergence on an ultimately viable solution.

97 MATHEMATICS AND COMPUTING↗

Observation of a single protein by ultrafast X-ray diffraction

* runs/ - The raw data from the pnCCD * histograms.h5 - Histogram of the values recorded by each pixel throughout the data acquisition. Used for pedestal and gain correction. * mask.h5 - Detector bad pixels mask. * 1SS8.pdb - PDB model of the assembled GroEL 14-mer, from the 1SS8 PDB entry. * 1SS8_H2O.pdb - Hydrated version of the assembled GroEL 14-mer, derived from the 1SS8 PDB entry. The various hydrated models are created by removing water from this initial model. * rotations.h5 - Quaternions of the rotations used for template matching

European XFEL↗

Sandia PUF Analysis Tool

This program is a graphical user interface for measuring and performing inter-active analysis of physical unclonable functions (PUFs). It is intended for demonstration and education purposes. See license.txt for license details. The program features a PUF visualization that demonstrates how signatures differ between PUFs and how they exhibit noise over repeated measurements. A similarity scoreboard shows the user how close the current measurement is to the closest chip signatures in the database. Other metrics such as average noise and inter-chip Hamming distances are presented to the user. Randomness tests published in NIST SP 800-22 can be computed and displayed. Noise and inter-chip histograms for the sample of PUFs and repeated PUF measurements can be drawn.

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numericalFunctions

The numericalFunction C library is designed to handle point-wise interpolative data representing a mathematical function. The library currently handles 1-d functions (i.e., functions of the format f(x)). The main object is the ptwXYPoints C struct that holds list of x,y pairs sorted by ascending x-values with an interpolation rule. That is, it contains the 1-d function f(x) = y(x). Functions are included that support common unitary and binary operations (e.g., negation, addition, multiplication). As example, if f(x) and g(x) are two ptwXYPoints instances, then routines to calculate f(x) + g(x) and f(x) * g(x) are included. The library support storage of data with lin-lin, lin-log, log-lin, log-log and flat (or histogram) interpolation. Functions to convert any of the supported interpolation to lin-lin are included. However, many of the binary functions only support lin-lin interpolation. The library also contains a C struct for storing a Legendre series representation of a 1-d function, and functions to convert Legendre series to and from a ptwXYPoints instance. A python interface to the library is included, with the ptwXYPoints C struct treated as a class. This class has many of the standard python math methods (e.g., __add__, __mul__).

Beck, Bret↗

XRD-PUAT (X-Ray Diffraction - Parameter Uncertainty Analysis Toolkit)

This XRD uncertainty toolkit was built to investigate uncertainty and local least squares topology over a specified parameter space on a single histogram in a gpx GSAS-II file. The parameter uncertainty can be investigated using either a frequentist F-test approach or a Bayesian Inference statistical inversion method on a weighted least squares or peak fit refinements.SAND Number: SAND2020-12227 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Moore, Alexander↗

HUNTRESS: a fast heuristic for reconstructing phylogenetic trees of tumor evolution (HUNTRESS) v0.1

We introduce HUNTRESS (Histogrammed UNion Tree REconStruction heuriStic), a computational method for tumor phylogeny reconstruction from noisy genotype matrices derived from single-cell sequencing data, whose running time is linear with the number of cells and quadratic with the number of mutations. Provided that the input genotype matrix includes no false positives, each cellular subpopulation is at least a user defined fraction of the total number of cells, and the number of cells are much bigger than the number of mutations considered, HUNTRESS computes the ground truth tumor phylogeny with high probability. On simulated data HUNTRESS is faster than available alternatives with comparable or better accuracy. Additionally, the phylogenies reconstructed by HUNTRESS on two single-cell sequencing data sets agree with the best known evolutionary scenarios for the associated tumors.

Buluc, Aydin↗

PeakWorks

The PeakWorks software is designed to assist in the quantitative analysis of atom probe tomography (APT) generated mass spectra. Specifically, through an interactive user interface, mass peaks can be identified automatically (defined by a threshold) and/or identified manually. The software then provides a means to assign specific elemental isotopes (including more than one) to each peak. The software also provides a means for the user to choose background subtraction of each peak based on background fitting functions, the choice of which is left to the users discretion. Peak ranging (the mass range over which peaks are integrated) is also automated allowing the user to chose a quantitative range (e.g. full-widthhalf- maximum). The software then integrates all identified peaks, providing a background-subtracted composition, which also includes the deconvolution of peaks (i.e. those peaks that happen to have overlapping isotopic masses). The software is also able to output a 'range file' that can be used in other software packages, such as within IVAS. A range file lists the peak identities, the mass range of each identified peak, and a color code for the peak. The software is also able to generate 'dummy' peak ranges within an outputted range file that can be used within IVAS to provide a means for background subtracted proximity histogram analysis.

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Tidal Disruption Event Galaxy Binner

This software simulates astronomical survey detections of tidal disruptions of stars by super-massive black holes. It begins with the synthetic galaxy catalogue described in van Velzen 2008 (https://arxiv.org/abs/1707.03458). The stellar disruption rate in each galaxy is estimated based on Stone & Metzger 2016 (https://arxiv.org/abs/1410.7772). Based on these rates, and the present-day stellar mass function in the galaxy, disruptions are randomly sampled, and the properties of the resulting flares are sampled based on empirical distributions. The code also accounts for obscuration by dust in the host galaxy. Finally, the survey selection effects are applied. The detectable simulated flares are stored in a database, allowing histograms of their properties to be created.

Roth, NathanielJ.↗

PRESSURE-FILM OPEN SOURCE SCANNING AND MAPPING

SF-22-099 Pressure-film Open Source Scanning and Mapping (POSSM) is software that analyses images of pressure-film (scans or photographs). POSSM collects data from that analysis in order to produce a number of visual aides, including pressure maps, histograms, and 3d surface plots. POSSM is designed to be able to analyze an entire folder full of images, exporting numeric data as .csv files and visual graphics as .png files.

Grider, Patrick↗

Simulation-Based Inference for Neutrino Interaction Model Tuning

This project demonstrates, for the first time, the application of simulation-based inference (SBI) techniques to tune neutrino–nucleus interaction models. Using a mock dataset based on the MicroBooNE tuning of the GENIE event generator, our approach employs a Neural Posterior Estimator (NPE) with Masked Autoregressive Flows (MAF) to infer the posterior distributions of key GENIE parameters directly from simulated histograms. The workflow provides a scalable and amortized framework for performing likelihood-free inference in high-dimensional parameter spaces, offering a pathway to more efficient and uncertainty-aware model tuning for next-generation neutrino experiments such as DUNE and SBND.

Tame-Narvaez, KarlaMaria [Fermi National Accelerat↗

Simulations of ENSO Phase-locking in CMIP5 and CMIP6

The characteristics of El-Niño-Southern Oscillation (ENSO) phase-locking in observations and CMIP5 and CMIP6 models are examined in this study. Two metrics based on the peaking month histogram for all El Niño and La Niña events are adopted to delineate the basic features of ENSO phase-locking in terms of the preferred calendar month and strength of this preference. It turns out that most models are poor at simulating the ENSO phase-locking, either showing little peak strengths or peaking at the wrong seasons. By deriving ENSO’s linear dynamics based on the conceptual recharge oscillator (RO) framework through the seasonal linear inverse model (sLIM) approach, various simulated phase-locking behaviors of CMIP models are systematically investigated in comparison with observations. In observations, phase-locking is mainly attributed to the seasonal modulation of ENSO’s SST growth rate. In contrast, in a significant portion of CMIP models, phase-locking is co-determined by the seasonal modulations of both SST growth and phase-transition rates. Further study of the joint effects of SST growth and phase-transition rates suggests that for simulating realistic winter peak ENSO phase-locking with the right dynamics, climate models need to have four key factors in the right combination: (1) correct phase of SST growth rate modulation peaking at the fall; (2) large enough amplitude for the annual cycle in growth rate; (3) amplitude of semi-annual cycle in growth rate needs to be small; and (4) amplitude of seasonal modulation in SST phase-transition rate needs to be small.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗