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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Inference of phase field fracture models

The phase field approach to modeling fracture uses a diffuse damage field to represent cracks. This representation mollifies singularities that arise in computations with sharp interface models and some of the resultant difficulties in the mathematical and numerical treatment of fracture. Phase field fracture models have proven effective at representing crack propagation, branching, and merging. Specific formulations, beginning with brittle fracture, have also been shown to converge to classical solutions. Extensions to cover the range of material failure, including ductile and cohesive fracture, lead to an array of possible models. There exists a large body of literature focusing on this class of models and on the impact of model form on the predicted crack evolution. However, there have not been systematic studies into how optimal models may be chosen. Here, we take a first step in this direction by developing formal methods for identification of the best parsimonious model of phase field fracture given full-field data on the damage and deformation fields. We consider some of the main models that have been used for the degradation of elastic response due to damage and its propagation. Our approach builds upon Variational System Identification (VSI), a weak form variant of the Sparse Identification of Nonlinear Dynamics (SINDy). Furthermore, in this first communication we focus on synthetically generated data but we also consider central issues associated with the use of experimental full-field data, such as data sparsity and noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2007

A Catalog of Galaxy Clusters Observed by XMM-Newton

Images and the radial profiles of the temperature, abundance, and brightness for 70 clusters of galaxies observed by XMM-Newton are presented along with a detailed discussion of the data reduction and analysis methods, including background modeling, which were used in the processing. Proper consideration of the various background components is vital to extend the reliable determination of cluster parameters to the largest possible cluster radii. The various components of the background including the quiescent particle background, cosmic diffuse emission, soft proton contamination, and solar wind charge exchange emission are discussed along with suggested means of their identification, filtering, and/or their modeling and subtraction. Every component is spectrally variable, sometimes significantly so, and all components except the cosmic background are temporally variable as well. The distributions of the events over the FOV vary between the components, and some distributions vary with energy. The scientific results from observations of low surface brightness objects and the diffuse background itself can be strongly affected by these background components and therefore great care should be taken in their consideration.

Snowden, S. L.↗
DOE OSTI2026

Enhancing Operational Safety via Agentic Dialogue Hazard Identification Analysis

Operational safety in high-stakes domains such as industrial process control, autonomous, and safety-critical systems demand reliable hazard identification. While large language models (LLMs) have shown promise in automating safety analysis tasks, single-turn, monolithic inference is brittle: it lacks the self-correction, deliberation, and contextual refinement that safety engineers apply iteratively. In this paper, we introduce HAZDIAL, a framework that investigates whether structured agentic dialogue (multi-agent, multi-turn interactions) improves the quality of NLP-based hazard identification over single-pass baselines. We systematically compare two dialogue modalities: adversarial debate and constructive discussion, and propose an genetic algorithm-based agentic interaction optimization. We evaluate all configurations against a curated golden dataset using standard classification metrics (accuracy, precision, recall, F1) and a novel dialogue metrics. This work advances the intersection of dialogue systems, multi-agent reasoning, and AI safety, providing empirical evidence for dialogue-driven hazard analysis.

Das, Sanjay [ORNL] (ORCID:0009000542591915)↗
DOE OSTI2019

Model Predictive Control of GTAW Weld Pool Penetration

Weld pool penetration is a major implication of weld integrity but it is not directly measurable. The key to solving this issue is to find or create observable phenomena that can be used to derive the penetration. An innovative method has recently been proposed/developed to derive the penetration from the reflection of projected laser from an oscillating weld pool surface. Yet, in addition to the penetration, the oscillation, thus the reflection determined by it, also depends on the pulse amplitude of the current, which needs to be adjusted as the control variable to feedback control the penetration as the output. This dependence imposes a constraint on the control algorithm such that the adjustment of the control variable must be relatively slow to minimize additional sources that affect the oscillation/sensor. This restriction on the control variable adjustment also brings challenges to the identification of the dynamic model of the weld process to be controlled, which has to apply a varying control signal to stimulate the dynamics. To solve these issues, this letter proposes using a low order model to catch the dominant dynamics such that a high speed variation in the control signal can be avoided when choosing the model predictive control algorithm. This allows use of relatively poor models to determine the adjustment on the pulsing amplitude, and still achieves relatively accurate control. Experimental results verified the effectiveness of the resultant penetration control system despite the restrictions imposed by the penetration sensor, which affect the identification of high order dynamics and free adjustments of control variables.

42 ENGINEERING↗
DOE OSTI2024

Ice Phase Classification Made Easy with Score-Based Denoising

Accurate identification of ice phases is essential for understanding various physicochemical phenomena. However, such classification for structures simulated with molecular dynamics is complicated by the complex symmetries of ice polymorphs and thermal fluctuations. For this purpose, both traditional order parameters and data-driven machine learning approaches have been employed, but they often rely on expert intuition, specific geometric information, or large training data sets. In this work, we present an unsupervised phase classification framework that combines a score-based denoiser model with a subsequent model-free classification method to accurately identify ice phases. Further, the denoiser model is trained on perturbed synthetic data of ideal reference structures, eliminating the need for large data sets and labeling efforts. The classification step utilizes the smooth overlap of atomic position (SOAP) descriptors as the atomic fingerprint, ensuring Euclidean symmetries and transferability to various structural systems. Our approach achieves a remarkable 100% accuracy in distinguishing ice phases of test trajectories using only seven ideal reference structures of ice phases as model inputs. This demonstrates the generalizability of the score-based denoiser model in facilitating phase identification for complex molecular systems. The proposed classification strategy can be broadly applied to investigate structural evolution and phase identification for a wide range of materials, offering new insights into the fundamental understanding of water and other complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Long-duration superluminous supernovae at late times

Nebular-phase observations and spectral models of Type Ic superluminous supernovae (SLSNe) are presented. LSQ14an and SN 2015bn both display late-time spectra similar to galaxy-subtracted spectra of SN 2007bi, and the class shows strong similarity with broad-lined SNe Ic such as SN 1998bw. Near-infrared observations of SN 2015bn show a strong Ca ii triplet, O i 9263, O i 1.13 μm, and Mg i 1.50 μm, but no distinct He, Si, or S emission. The high Ca ii NIR/[Ca ii] 7291, 7323 ratio of ∼2 indicates a high electron density of n{sub e}≳10{sup 8} cm{sup −3}. Spectral models of oxygen-zone emission are investigated to put constraints on the emitting region. Models require M(O-zone)≳10 M{sub ⊙} to produce enough [O i] 6300, 6364 luminosity, irrespective of the powering situation and the density. The high oxygen-zone mass, supported by high estimated magnesium masses, points to explosions of massive CO cores, requiring M{sub ZAMS}≳40 M{sub ⊙}. Collisions of pair-instability pulsations do not provide enough mass to account for the emission. [O ii] and [O iii] lines emerge naturally in many models, which strengthens the identification of broad [O ii] 7320, 7330, [O iii] 4363, and [O iii] 4959, 5007 in some spectra. A small filling factor f≲0.01 for the O/Mg zone is needed to produce enough luminosity in Mg i] 4571, Mg i 1.504 μm, and O i recombination lines, which shows that the ejecta is clumped. We review the constraints from the nebular spectral modeling in the context of the various scenarios proposed for SLSNe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Substituted N-aryl-6-pyrimidinones: A new class of potent, selective, and orally active p38 MAP kinase inhibitors

A novel series of highly potent and selective p38 MAP kinase inhibitors was developed originating from a substituted N-aryl-6-pyrimidinone scaffold. SAR studies coupled with in vivo evaluations in rat arthritis model culminated in the identification of 10 with excellent oral efficacy. Compound 10 exhibited a significantly enhanced dissolution rate compared to 1, translating to a high oral bioavailability (>90%) in rat. In animal studies 10 inhibited LPS-stimulated production of tumor necrosis factor-{alpha} in a dose-dependent manner and demonstrated robust efficacy comparable to dexamethasone in a rat streptococcal cell wall-induced arthritis model.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Hierarchical, rotation‐equivariant neural networks to select structural models of protein complexes

Abstract Predicting the structure of multi‐protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage predefined structural features to distinguish accurate structural models from less accurate ones. This raises the question of whether it is possible to learn characteristics of accurate models directly from atomic coordinates of protein complexes, with no prior assumptions. Here we introduce a machine learning method that learns directly from the 3D positions of all atoms to identify accurate models of protein complexes, without using any precomputed physics‐inspired or statistical terms. Our neural network architecture combines multiple ingredients that together enable end‐to‐end learning from molecular structures containing tens of thousands of atoms: a point‐based representation of atoms, equivariance with respect to rotation and translation, local convolutions, and hierarchical subsampling operations. When used in combination with previously developed scoring functions, our network substantially improves the identification of accurate structural models among a large set of possible models. Our network can also be used to predict the accuracy of a given structural model in absolute terms. The architecture we present is readily applicable to other tasks involving learning on 3D structures of large atomic systems.

Eismann, Stephan↗
DOE OSTI2023

Learning effective stochastic differential equations from microscopic simulations: Linking stochastic numerics to deep learning

We identify effective stochastic differential equations (SDEs) for coarse observables of fine-grained particle- or agent-based simulations; these SDEs then provide useful coarse surrogate models of the fine scale dynamics. We approximate the drift and diffusivity functions in these effective SDEs through neural networks, which can be thought of as effective stochastic ResNets. The loss function is inspired by, and embodies, the structure of established stochastic numerical integrators (here, Euler–Maruyama and Milstein); our approximations can thus benefit from backward error analysis of these underlying numerical schemes. They also lend themselves naturally to “physics-informed” gray-box identification when approximate coarse models, such as mean field equations, are available. Existing numerical integration schemes for Langevin-type equations and for stochastic partial differential equations can also be used for training; we demonstrate this on a stochastically forced oscillator and the stochastic wave equation. Our approach does not require long trajectories, works on scattered snapshot data, and is designed to naturally handle different time steps per snapshot. We consider both the case where the coarse collective observables are known in advance, as well as the case where they must be found in a data-driven manner.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Evaluation of a Traditional Regression Model Term Selection Process for Balance Calibration Data Sets

Key elements of a traditional regression model term selection process for the analysis of wind tunnel strain-gage balance calibration data are discussed. The traditional process is sometimes applied when regression models of the gage outputs are needed and an analyst does not have access to a term selection algorithm. In principle, the traditional process identifies supported regression model terms of a gage output by combining an analyst's subject- matter knowledge with a visual examination of selected plots of the calibration loads. Twelve empirical rules are listed that may be used to select regression model terms. Data from the manual calibration of a force balance is used to illustrate the application of the traditional term selection process. The data example shows that the traditional process can become very complex. Its successful application highly depends on an analyst's experience and skills. Therefore, it is suggested to replace the traditional term selection process with an automated term selection algorithm. Then, objective metrics are systematically applied during the term selection that make the identification of the regression model more repeatable and less dependent on an analyst's personal skills.

strain-gage balance↗
DOE OSTI2014

Identification of a Novel Drug Lead That Inhibits HCV Infection and Cell-to-Cell Transmission by Targeting the HCV E2 Glycoprotein

We report that Hepatitis C Virus (HCV) infects 200 million individuals worldwide. Although several FDA approved drugs targeting the HCV serine protease and polymerase have shown promising results, there is a need for better drugs that are effective in treating a broader range of HCV genotypes and subtypes without being used in combination with interferon and/or ribavirin. Recently, two crystal structures of the core of the HCV E2 protein (E2c) have been determined, providing structural information that can now be used to target the E2 protein and develop drugs that disrupt the early stages of HCV infection by blocking E2’s interaction with different host factors. Using the E2c structure as a template, we have created a structural model of the E2 protein core (residues 421–645) that contains the three amino acid segments that are not present in either structure. Computational docking of a diverse library of 1,715 small molecules to this model led to the identification of a set of 34 ligands predicted to bind near conserved amino acid residues involved in the HCV E2: CD81 interaction. We used surface plasmon resonance detection to screen the ligand set for binding to recombinant E2 protein, and the best binders were subsequently tested to identify compounds that inhibit the infection of Huh-7 cells by HCV. One compound, 281816, blocked E2 binding to CD81 and inhibited HCV infection in a genotype-independent manner with IC50’s ranging from 2.2 µM to 4.6 µM. 281816 blocked the early and late steps of cell-free HCV entry and also abrogated the cell-to-cell transmission of HCV. Collectively the results obtained with this new structural model of E2c suggest the development of small molecule inhibitors such as 281816 that target E2 and disrupt its interaction with CD81 may provide a new paradigm for HCV treatment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Access to generalized parton distributions at COMPASS

A brief experimentalist's introduction to Generalized Parton Distributions (GPDs) is given. Recent COMPASS results are shown on transverse target-spin asymmetries in hard exclusive ρ{sup 0} production and their interpretation in terms of a phenomenological model as indication for chiral-odd, transverse GPDs is discussed. For deeply virtual Compton scattering, it is briefly outlined how to access GPDs and projections are shown for future COMPASS measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Research on Chemically Deuterated Cellulose Macroperformance and Fast Identification

Chemically deuterated cellulose fiber was expected to provide novel applications due to its spectral, biological, and kinetic isotope effect. In this research, the performance of the chemically deuterated cotton fibers, including their mechanical property, enzymatic degradation performance, effect on bacterial treatment, and fast identification (near-infrared modeling) was investigated. The breaking tenacity of the deuterated cotton fibers was slightly lower, which might be attributed to the structural damage during the chemical deuteration. The glucose yield by enzymatic hydrolysis was less than that of the protonic cotton fibers, implying the deuterated fibers are less sensitive to enzymatic degradation. Furthermore, the deuterated fibers could promote the growth of bacteria such as Escherichia. coli, which was associated with the released low-level deuterium content. At last, the near-infrared technique combined with partial least squares regression successfully achieved a fast identification of the protiated and deuterated cotton fibers, which significantly promoted the potential application of deuterated cellulose as anticounterfeiting materials (e.g., special paper).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Phenomena Identification and Ranking Table (PIRT) for heat pipes

Heat pipes are advanced passive thermal management devices that utilize phase change and capillary action to achieve efficient heat transfer. However, due to the complexity of the phenomena coupled in heat pipes, including capillary, phase change, turbulence, and compressibility effects, there are high uncertainties in the predictability of their operational regimes and performance. This PIRT exercise, conducted as a collaborative effort involving the Department of Energy (DOE) Microreactor Program (MRP), the Nuclear Regulatory Commission (NRC), and university partners systematically identifies, reviews, and prioritizes critical phenomena affecting the operation of heat pipes based on their importance and knowledge levels. Additional analyses and discussion are provided for phenomena with high importance and low knowledge, such as wick de-wetting, critical heat flux, contact angles, and pressure dynamics. The discussions included the recognizing challenges and proposing future research directions for both modeling and simulation and experimental efforts. Additionally, the report addresses phenomena with medium importance and low knowledge that could impact heat pipe operation during non-normal or transient operation, including frozen startup, laminar to turbulent transition, geyser boiling, wick priming, underfilling conditions, surface roughness of the wick, NCGs trapped in the wick, and the timescales of startup and shutdown. In conclusion, this comprehensive evaluation serves as a valuable resource for guiding future research and development efforts, supporting the successful integration of heat pipes into critical applications such as nuclear reactors, and contributing to the advancement of heat pipe technologies in safety-critical industries.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2015

Multi-scale Material Parameter Identification Using LS-DYNA® and LS-OPT®

Ever-tightening regulations on fuel economy, and the likely future regulation of carbon emissions, demand persistent innovation in vehicle design to reduce vehicle mass. Classical methods for computational mass reduction include sizing, shape and topology optimization. One of the few remaining options for weight reduction can be found in materials engineering and material design optimization. Apart from considering different types of materials, by adding material diversity and composite materials, an appealing option in automotive design is to engineer steel alloys for the purpose of reducing plate thickness while retaining sufficient strength and ductility required for durability and safety. A project to develop computational material models for advanced high strength steel is currently being executed under the auspices of the United States Automotive Materials Partnership (USAMP) funded by the US Department of Energy. Under this program, new Third Generation Advanced High Strength Steel (i.e., 3GAHSS) are being designed, tested and integrated with the remaining design variables of a benchmark vehicle Finite Element model. The objectives of the project are to integrate atomistic, microstructural, forming and performance models to create an integrated computational materials engineering (ICME) toolkit for 3GAHSS. The mechanical properties of Advanced High Strength Steels (AHSS) are controlled by many factors, including phase composition and distribution in the overall microstructure, volume fraction, size and morphology of phase constituents as well as stability of the metastable retained austenite phase. The complex phase transformation and deformation mechanisms in these steels make the well-established traditional techniques obsolete, and a multi-scale microstructure-based modeling approach following the ICME [0]strategy was therefore chosen in this project. Multi-scale modeling as a major area of research and development is an outgrowth of the Comprehensive Test Ban Treaty of 1996 which banned surface testing of nuclear devices [1]. This had the effect that experimental work was reduced from large scale tests to multiscale experiments to provide material models with validation at different length scales. In the subsequent years industry realized that multi-scale modeling and simulation-based design were transferable to the design optimization of any structural system. Horstemeyer [1] lists a number of advantages of the use of multiscale modeling. Among these are: the reduction of product development time by alleviating costly trial-and-error iterations as well as the reduction of product costs through innovations in material, product and process designs. Multi-scale modeling can reduce the number of costly large scale experiments and can increase product quality by providing more accurate predictions. Research tends to be focussed on each particular length scale, which enhances accuracy in the long term. This paper serves as an introduction to the LS-OPT and LS-DYNA methodology for multi-scale modeling. It mainly focuses on an approach to integrate material identification using material models of different length scales. As an example, a multi-scale material identification strategy, consisting of a Crystal Plasticity (CP) material model and a homogenized State Variable (SV) model, is discussed and the parameter identification of the individual material models of different length scales is demonstrated. The paper concludes with thoughts on integrating the multi-scale methodology into the overall vehicle design.

Stander, Nielen↗
DOE OSTI2015

Future particle-physics projects in the United States

Here, basic proposals of experiments aimed at precision measurements of Standard Model parameters and at searches for new particles, including dark-matter particles, are described along with future experimental projects considered by American Physical Society at the meeting in the summer of 2013 and intended for implementation within the next ten to twenty years.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Grey-Box System Identification of Grid-Forming Inverters

This paper demonstrates the use of grey-box system identification methods for simplifying and understanding the nonlinear power dynamics of grid-forming inverters (GFMs). The power and frequency outputs of complex high-order GFM models are fed into system identification software in order to fit them to a predetermined LTI system and learn system parameters such as (synthetic) inertia and droop constants. The same process is then run for a high-order synchronous generator model, and the outputs are fit to the same set of LTI equations. Simulation of a network of GFM inverters with diverse control architecture is also performed for the same process. The intent is threefold: first, to demonstrate the appropriateness of unified LTI models for describing the power and frequency dynamics of individual resources and connected networks, in order to facilitate analysis of larger heterogeneous networked systems; second, to discover the relationship between internal control parameters of GFMs and their externally observed values; and third, to validate that grey-box data-driven system identification techniques can be a valuable tool to discover the values of important parameters in the absence of explicit vendor models.

analytical models↗
NASA NTRS2008

DSN Scheduling Engine

The DSN (Deep Space Network) Scheduling Engine targets all space missions that use DSN services. It allows clients to issue scheduling, conflict identification, conflict resolution, and status requests in XML over a Java Message Service interface. The scheduling requests may include new requirements that represent a set of tracks to be scheduled under some constraints. This program uses a heuristic local search to schedule a variety of schedule requirements, and is being infused into the Service Scheduling Assembly, a mixed-initiative scheduling application. The engine resolves conflicting schedules of resource allocation according to a range of existing and possible requirement specifications, including optional antennas; start of track and track duration ranges; periodic tracks; locks on track start, duration, and allocated antenna; MSPA (multiple spacecraft per aperture); arraying/VLBI (very long baseline interferometry)/delta DOR (differential one-way ranging); continuous tracks; segmented tracks; gap-to-track ratio; and override or block-out of requirements. The scheduling models now include conflict identification for SOA(start of activity), BOT (beginning of track), RFI (radio frequency interference), and equipment constraints. This software will search through all possible allocations while providing a best-effort solution at any time. The engine reschedules to accommodate individual emergency tracks in 0.2 second, and emergency antenna downtime in 0.2 second. The software handles doubling of one mission's track requests over one week (to 42 total) in 2.7 seconds. Further tests will be performed in the context of actual schedules.

Clement, Bradley↗