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All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Fuel Cycle Research & Development Technical Monthly – May 2012

Management and Integration LANL - Initial coordination meetings with NE and NA-20 were held the first week of May. Additional meetings, to include NA-82 and the new Proliferation and Terrorism Risk Assessment task are scheduled for June. Work package planning as part of the NTD transition is ongoing. Microcalorimetry LANL - Some parts to attempt repair of a malfunctioning water chiller that has been holding up work on the current detector array have arrived. We will attempt to begin running the compressor/cryostat next week to resume work on commissioning the detector array. We have also been working on a backup plan to temporarily move our system to a different lab space. Completed data analysis and prepared a paper summarizing Pu measurements for peer-review journal. Two members of our team presented work at the SORMA West 2012 conference. Completed data analysis and prepared a milestone report summarizing the development of Monte Carlo tools to study systematic errors. Electrochemical Sensor INL - The second sensor test was stopped short due to the work stand-down. Some activities related to this work have resumed, but not all. The sensor used during the second test was removed from the furnace and it showed cracks and later crumbled when being rinsed for sample preparation. The sensor material will be submitted to SEM analysis once work is resumed in the facilities where analysis is performed. A third sensor test has started. Tests with different arrangements will continue and will be oriented based on post-test analysis of the first three sensor tests. Materials with different annealing temperatures will also be prepared for analysis. Lead slowing down spectrometer LANL - Continued work on perturbation method for LSDS analysis. We are running simulations to delineate issues and are checking additional data libraries to see whether there are differences in simulation results. Electrochemical sensor INL - The second sensor test was stopped short due to the work stand-down. Some activities related to this work have resumed, but not all. The sensor used during the second test was removed from the furnace and it showed cracks and later crumbled when being rinsed for sample preparation. The sensor material will be submitted to SEM analysis once work is resumed in the facilities where analysis is performed. A third sensor test has started. Tests with different arrangements will continue and will be oriented based on post-test analysis of the first three sensor tests. Materials with different annealing temperatures will also be prepared for analysis. Fast Neutron Multiplicity analysis INL - The University of Michigan team continues its work on the post-experiment analysis of the validation data from JRC ISPRA, as well as scoping studies using the simulation tool MCNPX-PoliMi. At INL, our new staff member working on this project is now working to model performance capabilities for the fast-neutrons scintillator design concepts. At INL our primary analysis approach is focused on the Feynman mean-to-variance approach. At the University of Michigan, the primary analysis approach is multiplicity coincidence analysis. Fast Neutron Imaging to Quantify Nuclear Materials ORNL - Completed additional measurements of the two 'trainer' configurations as well as calibration measurements with sources on an x-y stage. The imager was shipped to Pantex for an NA-22 obligation at the end of May. Lead Slowing Down Spectrometer LANL - Continued to look into He4 detector. A Swiss company was located that makes He4 detectors and associated electronics. Had a teleconference with them to assess the possible help we can get from them. We are also looking in to constructing one locally. Ongoing perturbation calculations are providing information on the fundamental systematic error limits of LSDS. In order to achieve separating the contribution of Pu and 235U to the signal, there will need to be tight controls on systematic errors. Multi-isotope Process Monitor PNNL - Attended a training call in advanced multivariate classification and analysis methods. These methods were applied to the multivariate analysis of fuel characteristics based on simulated gamma. Work continued on a computational framework to quantify the impact of gamma-ray counting statistical precision on principal component regression (PCR) analysis of a multi-component (i.e. multi-isotope) gammaray spectrum. Tests of the simulation framework are anticipated to begin in early June. Development of a proposal to instrument H-Canyon is being prepared in conjunction with SRNL and the NNSA's NGSI program is ongoing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Big Data Analysis and Technical Review of Regeneration for Carbon Capture Processes

Carbon capture remains an integral technology to mitigate pollution from one of the most prevalent greenhouse gases. CO 2 desorption/absorbent regeneration for both solid- and liquid-based systems is widely recognized as an energy-intensive and costly process operation. Consequently, tremendous work was devoted towards developing new absorbents and regeneration processes to promote their economic feasibility for extensive implementation. In this review, we broadly and deeply review more than 10,000 papers and extract the hidden trends of carbon capture and absorbents regeneration in the past few decades, using a novel data-mining analysis technique. We comprehensively analyzed an array of recent absorbent regeneration methods utilized in post-combustion, pre-combustion, carbon capture from industrial point sources, and direct air carbon capture, with an emphasis on sorbent and solvent-based techniques. In conclusion, advanced regeneration methods in these techniques were illustrated and discussed, followed by recommendations for further research efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Effect of Carbon Deposition on the Oxidation Rate of Copper/Bentonite in the Chemical Looping Process

The presented work is part of the Industrial Carbon Management Initiative (ICMI) on the development of metal oxide oxygen carriers for use in the chemical looping combustion process. An oxygen carrier, CuO/bentonite (60:40%), was reacted with methane gas and then oxidized in air. The change in weight and reaction gas concentrations were measured using a thermogravimetric analyzer (TGA) equipped with a real-time gas analyzer. The reduction–oxidation cycle was conducted within the temperature range of 750–900 °C for 10 cycles, using 20, 50, and100% CH{sub 4} concentrations in N{sub 2} for the reduction segment and dry air for the oxidation segment. Several analysis methods were evaluated to fit the oxidation of reduced CuO (i.e., Cu) data over the complete conversion range with suitable rate expressions derived from existing models for oxidation, including the shrinking core model (diffusion and reaction control), first- and second-order reaction rates, parallel and series reaction mechanisms, and Johnson–Mehl–Avrami (JMA) rate. The best agreement between the experimental data and the models of the Cu oxidation was accomplished using the JMA model. The reactivity of the oxygen carrier during the oxidation reactions was affected by the CH{sub 4} concentration as well as the temperature. The rate of fractional uptake of oxygen onto the carrier decreased as the temperature increased, contrary to expectations and indicative that the mechanism is changing during the test. Analysis of the exit gas provided evidence of carbon deposition on the reduced sorbent particle and resulted in the CO{sub 2} product upon oxidation. The oxidation of this carbon releases significant heat that is capable of changing the particle morphology (Zhu, Y.; Mimura, K.; Isshiki, M. Oxid. Met. 2004, 62, 207-222). On the basis of experimental results, the overall reaction process in the fuel reactor may be considered to consist of the decomposition of CH{sub 4} into C and H{sub 2} and reduction of CuO/bentonite by the resulting H{sub 2} and the parallel reaction of CH{sub 4} with CuO/bentonite. The extent of carbon deposition in the carrier particle increased with an increasing temperature and CH{sub 4} concentration. This deposited carbon not only leads to CO{sub 2} release from the oxidation reactor but, more importantly, causes degredation of the carrier capacity and its reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Application of a Chemical Index to Aerosol Mass Spectrometry: Delta Plots and Functional Group Distributions

A better understanding of the chemical properties of organic aerosol (OA) particles will improve our ability to characterize their sources and predict their lifetime. The high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) is widely used to measure OA in real time using thermal vaporization followed by electron ionization (EI). EI creates fragment ions that can be assigned to functional groups using delta analysis, a method of classifying mass spectra according to the presence of different chemically related ion series. In this study, we demonstrate the application of delta analysis to characterize molecular structures using a new visualization method. We also use delta analysis to quantify the functional group distribution with an average absolute error of ∼5–6% for individual standard molecules, comparable to the error observed for OA mixtures from biomass and coal combustion fit with Fourier transform infrared spectroscopy. Finally, we apply delta functional group analysis to AMS positive matrix factorization (PMF) factors across seven different field campaigns and find a similar composition across the more oxidized factors with about 55% acid and 26% alcohol groups. The analysis method described here can be applied to any HR-ToF-AMS data set to provide quantitative relative functional group distributions for OA mixtures.

aerosol↗
DOE OSTI2015

Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence

Coarse-grained (CG) models of molecular systems, with fewer mechanical degrees of freedom than an all-atom model, are used extensively in chemical physics. It is generally accepted that a coarse-grained model that accurately describes equilibrium structural properties (as a result of having a well constructed CG potential energy function) does not necessarily exhibit appropriate dynamical behavior when simulated using conservative Hamiltonian dynamics for the CG degrees of freedom on the CG potential energy surface. Attempts to develop accurate CG dynamic models usually focus on replacing Hamiltonian motion by stochastic but Markovian dynamics on that surface, such as Langevin or Brownian dynamics. However, depending on the nature of the system and the extent of the coarse-graining, a Markovian dynamics for the CG degrees of freedom may not be appropriate. In this paper, we consider the problem of constructing dynamic CG models within the context of the Multi-Scale Coarse-graining (MS-CG) method of Voth and coworkers. We propose a method of converting a MS-CG model into a dynamic CG model by adding degrees of freedom to it in the form of a small number of fictitious particles that interact with the CG degrees of freedom in simple ways and that are subject to Langevin forces. The dynamic models are members of a class of nonlinear systems interacting with special heat baths that were studied by Zwanzig [J. Stat. Phys. 9, 215 (1973)]. The properties of the fictitious particles can be inferred from analysis of the dynamics of all-atom simulations of the system of interest. This is analogous to the fact that the MS-CG method generates the CG potential from analysis of equilibrium structures observed in all-atom simulation data. The dynamic models generate a non-Markovian dynamics for the CG degrees of freedom, but they can be easily simulated using standard molecular dynamics programs. We present tests of this method on a series of simple examples that demonstrate that the method provides realistic dynamical CG models that have non-Markovian or close to Markovian behavior that is consistent with the actual dynamical behavior of the all-atom system used to construct the CG model. Both the construction and the simulation of such a dynamic CG model have computational requirements that are similar to those of the corresponding MS-CG model and are good candidates for CG modeling of very large systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Inter-Disciplinary Collaboration in Support of the Post-Standby TREAT Mission

Although analysis methods have advanced significantly in the last two decades, high fidelity multi- physics methods for reactors systems have been under development for only a few years and are not presently mature nor deployed. Furthermore, very few methods provide the ability to simulate rapid transients in three dimensions. Data for validation of advanced time-dependent multi- physics is sparse; at TREAT, historical data were not collected for the purpose of validating three-dimensional methods, let alone multi-physics simulations. Existing data continues to be collected to attempt to simulate the behavior of experiments and calibration transients, but it will be insufficient for the complete validation of analysis methods used for TREAT transient simulations. Hence, a 2018 restart will most likely occur without the direct application of advanced modeling and simulation methods. At present, the current INL modeling and simulation team plans to work with TREAT operations staff in performing reactor simulations with MAMMOTH, in parallel with the software packages currently being used in preparation for core restart (e.g., MCNP5, RELAP5, ABAQUS). The TREAT team has also requested specific measurements to be performed during startup testing, currently scheduled to run from February to August of 2018. These startup measurements will be crucial in validating the new analysis methods in preparation for ultimate application for TREAT operations and experiment design. This document describes the collaboration between modeling and simulation staff and restart, operations, instrumentation and experiment development teams to be able to effectively interact and achieve successful validation work during restart testing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Stratigraphic and structural controls on groundwater flow in an outcropping fossil fan delta: the case of Sant Llorenç del Munt range (NE Spain)

Hydrogeological models of mountain regions present the opportunity to understand the role of geological factors on groundwater resources. The effects of sedimentary facies and fracture distribution on groundwater flow and resource exploitation studied in the ancient fan delta of Sant Llorenç de Munt (central Catalonia, Spain) by integrating geological field observations (using sequence stratigraphy methods) and hydrogeological data (pumping tests, hydrochemistry and environmental isotopes). A comprehensive analysis of data portrays the massif as a single unit, constituted by different compartments determined by specific layers and sets of fractures. Two distinct flow systems—local and regional—are identified based on pumping test analysis as well as hydrochemical and isotopic data. Drawdown curves derived from pumping tests indicate that the behavior of the saturated layers, whose main porosity is given by the fracture network, corresponds to a confined aquifer. Pumping tests also reflect a double porosity within the system and the occurrence of impervious boundaries that support a compartmentalized model for the whole aquifer system. Hydrochemical data and associated spatial evolution show the result of water–rock interaction along the flow lines. Concentration of magnesium, derived from dolomite dissolution, is a tracer of the flow-path along distinct stratigraphic units. Water stable isotopes indicate that evaporation (near a 5% loss) occurs in a thick unsaturated zone within the massif before infiltration reaches the water table. The hydrogeological analysis of this outcropping system provides a methodology for the conceptualization of groundwater flow in similar buried systems where logging and hydrogeological information are scarce.

58 GEOSCIENCES↗
DOE OSTI2013

From molecules to dynamic biological communities

Microbial ecology is flourishing, and in the process, is making contributions to how the ecology and biology of large organisms is understood. Ongoing advances in sequencing technology and computational methods have enabled the collection and analysis of vast amounts of molecular data from diverse biological communities. While early studies focused on cataloguing microbial biodiversity in environments ranging from simple marine ecosystems to complex soil ecologies, more recent research is concerned with community functions and their dynamics over time. Models and concepts from traditional ecology have been used to generate new insight into microbial communities, and novel system-level models developed to explain and predict microbial interactions. The process of moving from molecular inventories to functional understanding is complex and challenging, and never more so than when many thousands of dynamic interactions are the phenomena of interest. We outline the process of how epistemic transitions are made from producing catalogues of molecules to achieving functional and predictive insight, and show how those insights not only revolutionize what is known about biological systems but also about how to do biology itself. Examples will be drawn primarily from analyses of different human microbiota, which are the microbial consortia found in and on areas of the human body, and their associated microbiomes (the genes of those communities). Molecular knowledge of these microbiomes is transforming microbiological knowledge, as well as broader aspects of human biology, health and disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Quasi-optical beam tracing module development for millimeter-wave high-wavenumber collective scattering on the NSTX-U and EAST tokamaks

A Python3-based beam tracing code utilizing Quasi-Optics has been developed to track both incident and receiving beams in high-k collective millimeter wave scattering systems within magnetic fusion plasmas. In contrast to existing ray tracing codes that solely consider refraction, this beam tracing code incorporates diffraction phenomena, providing a more comprehensive calculation. Here, this enhanced capability allows for a more accurate calculation of the scattering volume and spatial resolution in high-k collective scattering systems, crucial for evaluating system performance and facilitating data analysis. Unlike Geometrical Optics, Quasi-Optics employs the complex eikonal method, representing a Gaussian beam as a collection of coupled rays to accurately preserve diffraction characteristics. The developed code is intended for application in NSTX-Upgrade and EAST high-k beam tracing analyses, targeting frequencies of 693 GHz and 270 GHz, respectively. The high-k system's primary objective is the observation of electron-scale instabilities. Employing a symplectic integrator, the code ensures numerical accuracy, assessed through the conservation of the Hamiltonian. With its precision and efficiency, the code facilitates rapid inter-shot analyses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Analysis of Dose Response for Circulatory Disease After Radiotherapy for Benign Disease

Purpose: To assess the shape of the dose-response for various circulatory disease endpoints, and modifiers by age and time since exposure. Methods and Materials: This was an analysis of the US peptic ulcer data testing for heterogeneity of radiogenic risk by circulatory disease endpoint (ischemic heart, cerebrovascular, other circulatory disease). Results: There were significant excess risks for all circulatory disease, with an excess relative risk Gy{sup -1} of 0.082 (95% CI 0.031-0.140), and ischemic heart disease, with an excess relative risk Gy{sup -1} of 0.102 (95% CI 0.039-0.174) (both p = 0.01), and indications of excess risk for stroke. There were no statistically significant (p > 0.2) differences between risks by endpoint, and few indications of curvature in the dose-response. There were significant (p < 0.001) modifications of relative risk by time since exposure, the magnitude of which did not vary between endpoints (p > 0.2). Risk modifications were similar if analysis was restricted to patients receiving radiation, although the relative risks were slightly larger and the risk of stroke failed to be significant. The slopes of the dose-response were generally consistent with those observed in the Japanese atomic bomb survivors and in occupationally and medically exposed groups. Conclusions: There were excess risks for a variety of circulatory diseases in this dataset, with significant modification of risk by time since exposure. The consistency of the dose-response slopes with those observed in radiotherapeutically treated groups at much higher dose, as well as in lower dose-exposed cohorts such as the Japanese atomic bomb survivors and nuclear workers, implies that there may be little sparing effect of fractionation of dose or low-dose-rate exposure.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Are Radiation Therapy Oncology Group Para-aortic Contouring Guidelines for Pancreatic Neoplasm Applicable to Other Malignancies—Assessment of Nodal Distribution in Gynecological Malignancies

Purpose: Intensity modulated radiation therapy is used to reduce dose to adjacent critical structures while maintaining adequate target coverage, but it requires precise target localization. We report the 3-dimensional distribution of para-aortic (PA) lymph nodes (LN) in pelvic malignancies. We propose a guideline to accurately define the PA LN by anatomic landmarks and compare our data with published guidelines for pancreatic cancer. Methods and Materials: A retrospective analysis was performed on 46 patients with pelvic malignancies and positive PA LNs. Positive LNs were defined based on size and morphology or fluorodeoxyglucose avidity. All PA LNs were characterized into 3 groups based on location: left PA (between aorta and left psoas muscle), aortocaval (between aorta and inferior vena cava), and right paracaval (between inferior vena cava and right psoas muscle). Patients with retrocrural LNs were also analyzed. Results: One hundred thirty-three positive PA LNs were evaluated. The majority of the PA LNs were in the left PA (59%) and aortocaval (35) regions, and only 8% were in the right paracaval region. All patients with positive right paracaval LNs also had involved left PA LNs, with only 1 exception. The highest PA LN involvement was at the level of the renal vessels and was seen in 28% of patients. Of these patients with disease extending to renal vessels, 38% had retrocrural LN involvement. Conclusions: The nodal contouring for the PA region should not be defined by a fixed circumferential margin around the vessels. The left PA and aortocaval spaces should be covered adequately because these are common locations of PA LNs. For microscopic disease superiorly, contouring should extend up to renal vessels rather than a fixed bony landmark. For patients who have nodal involvement at renal vessels, one can consider including retrocrural LNs. Radiation Therapy Oncology Group Para-aortic Contouring Guidelines for Pancreatic Neoplasm are not applicable to gynecological malignancies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Individualized Positron Emission Tomography–Based Isotoxic Accelerated Radiation Therapy Is Cost-Effective Compared With Conventional Radiation Therapy: A Model-Based Evaluation

Purpose: To evaluate long-term health effects, costs, and cost-effectiveness of positron emission tomography (PET)-based isotoxic accelerated radiation therapy treatment (PET-ART) compared with conventional fixed-dose CT-based radiation therapy treatment (CRT) in non-small cell lung cancer (NSCLC). Methods and Materials: Our analysis uses a validated decision model, based on data of 200 NSCLC patients with inoperable stage I-IIIB. Clinical outcomes, resource use, costs, and utilities were obtained from the Maastro Clinic and the literature. Primary model outcomes were the difference in life-years (LYs), quality-adjusted life-years (QALYs), costs, and the incremental cost-effectiveness and cost/utility ratio (ICER and ICUR) of PET-ART versus CRT. Model outcomes were obtained from averaging the predictions for 50,000 simulated patients. A probabilistic sensitivity analysis and scenario analyses were carried out. Results: The average incremental costs per patient of PET-ART were €569 (95% confidence interval [CI] €−5327-€6936) for 0.42 incremental LYs (95% CI 0.19-0.61) and 0.33 QALYs gained (95% CI 0.13-0.49). The base-case scenario resulted in an ICER of €1360 per LY gained and an ICUR of €1744 per QALY gained. The probabilistic analysis gave a 36% probability that PET-ART improves health outcomes at reduced costs and a 64% probability that PET-ART is more effective at slightly higher costs. Conclusion: On the basis of the available data, individualized PET-ART for NSCLC seems to be cost-effective compared with CRT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Tandem mass spectrometry in combination with product ion mobility for the identification of phospholipids

Concerted tandem and traveling wave ion mobility mass spectrometry (CTS analysis) is a unique method that results in a four-dimensional data set including nominal precursor ion mass, product ion mobility, accurate mass of product ion, and ion abundance. This nontargeted lipidomics CTS approach was applied in both positive- and negative-ion mode to phospholipids present in human serum, and the data set was used to evaluate the value of product ion mobility in identifying lipids in a complex mixture. As a result, it was determined that the combination of diagnostic product ions and unique collisional cross-section values of product ions is a powerful tool in the structural identification of lipids in a complex biological sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Physics-embedded inverse analysis with algorithmic differentiation for the earth’s subsurface

Abstract Inverse analysis has been utilized to understand unknown underground geological properties by matching the observational data with simulators. To overcome the underconstrained nature of inverse problems and achieve good performance, an approach is presented with embedded physics and a technique known as algorithmic differentiation. We use a physics-embedded generative model, which takes statistically simple parameters as input and outputs subsurface properties (e.g., permeability or P-wave velocity), that embeds physical knowledge of the subsurface properties into inverse analysis and improves its performance. We tested the application of this approach on four geologic problems: two heterogeneous hydraulic conductivity fields, a hydraulic fracture network, and a seismic inversion for P-wave velocity. This physics-embedded inverse analysis approach consistently characterizes these geological problems accurately. Furthermore, the excellent performance in matching the observational data demonstrates the reliability of the proposed method. Moreover, the application of algorithmic differentiation makes this an easy and fast approach to inverse analysis when dealing with complicated geological structures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Data Assimilation using Non-invasive Monte Carlo Sensitivity Analysis of Reactor Kinetics Parameters

Accurately predicting the criticality of an experiment before interacting with the experimental components is very important for criticality safety. Radiation transport software can be utilized to calculate the effective neutron multiplication factor of a nuclear system. Because of the integral nature of the effective neutron multiplication factor, the value calculated contains various sources of nuclear-data induced uncertainty. The sensitivity analysis and data assimilation technique presented in this paper exhibit one possible method of identifying and reducing the effective neutron multiplication factor nuclear-data induced uncertainty. The results presented in this work show that it is possible to use relative sensitivity coefficients of the prompt neutron decay constant and the effective delayed neutron fraction to 239 Pu nuclear data to reduce nuclear-data induced uncertainties in the effective neutron multiplication factor. This work has been utilized by members of the Los Alamos National Laboratory project EUCLID (Experiments Underpinned by Computational Learning for Improvements in Nuclear Data) for optimally designing a new experiment, which will be used to reduce compensating errors in 239 Pu nuclear data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

DANCING IN THE DARK: NEW BROWN DWARF BINARIES FROM KERNEL PHASE INTERFEROMETRY

This paper revisits a sample of ultracool dwarfs in the solar neighborhood previously observed with the Hubble Space Telescope's NICMOS NIC1 instrument. We have applied a novel high angular resolution data analysis technique based on the extraction and fitting of kernel phases to archival data. This was found to deliver a dramatic improvement over earlier analysis methods, permitting a search for companions down to projected separations of {approx}1 AU on NIC1 snapshot images. We reveal five new close binary candidates and present revised astrometry on previously known binaries, all of which were recovered with the technique. The new candidate binaries have sufficiently close separation to determine dynamical masses in a short-term observing campaign. We also present four marginal detections of objects which may be very close binaries or high-contrast companions. Including only confident detections within 19 pc, we report a binary fraction of at least #Greek Lunate Epsilon Symbol#{sub b} = 17.2{sub -3.7}{sup +5.7}%. The results reported here provide new insights into the population of nearby ultracool binaries, while also offering an incisive case study of the benefits conferred by the kernel phase approach in the recovery of companions within a few resolution elements of the point-spread function core.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

CONSTRAINTS ON THE EMISSION MODEL OF THE 'NAKED-EYE BURST' GRB 080319B

On 2008 March 19, one of the brightest gamma-ray bursts (GRBs) ever recorded was detected by several ground- and space-based instruments spanning the electromagnetic spectrum from radio to gamma rays. With a peak visual magnitude of 5.3, GRB 080319B was dubbed the 'naked-eye' GRB, as an observer under dark skies could have seen the burst without the aid of an instrument. Presented here are results from observations of the prompt phase of GRB 080319B taken with the Milagro TeV observatory. The burst was observed at an elevation angle of 47 Degree-Sign . Analysis of the data is performed using both the standard air shower method and the scaler or single-particle technique, which results in a sensitive energy range that extends from {approx}5 GeV to >20 TeV. These observations provide the only direct constraints on the properties of the high-energy gamma-ray emission from GRB 080319B at these energies. No evidence for emission is found in the Milagro data, and upper limits on the gamma-ray flux above 10 GeV are derived. The limits on emission between {approx}25 and 200 GeV are incompatible with the synchrotron self-Compton model of gamma-ray production and disfavor a corresponding range (2 eV-16 eV) of assumed synchrotron peak energies. This indicates that the optical photons and soft ({approx}650 keV) gamma rays may not be produced by the same electron population.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Unsupervised atomic data mining via multi-kernel graph autoencoders for machine learning force fields

Constructing a chemically diverse dataset while avoiding sampling bias is critical to training efficient and generalizable force fields. However, in computational chemistry and materials science, many common dataset generation techniques are prone to oversampling regions of the potential energy surface. Furthermore, these regions can be difficult to identify and isolate from each other or may not align well with human intuition, making it challenging to systematically remove bias in the dataset. While traditional clustering and pruning (down-sampling) approaches can be useful for this, they can often lead to information loss or a failure to properly identify distinct regions of the potential energy surface due to difficulties associated with the high dimensionality of atomic descriptors. In this work, we introduce the Multi-kernel Edge Attention-based Graph Autoencoder (MEAGraph) model, an unsupervised approach for analyzing atomic datasets. MEAGraph combines multiple linear kernel transformations with attention-based message passing to capture geometric sensitivity and enable effective dataset pruning without relying on labels or extensive training. Demonstrated applications on niobium, tantalum, and iron datasets show that MEAGraph efficiently groups similar atomic environments, allowing for the use of basic pruning techniques for removing sampling bias. This approach provides an effective method for representation learning and clustering that can be used for data analysis, outlier detection, and dataset optimization.

Materials science↗