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DOE OSTI2014

WE-D-BRF-05: Quantitative Dual-Energy CT Imaging for Proton Stopping Power Computation

Purpose: To extend the two-parameter separable basis-vector model (BVM) to estimation of proton stopping power from dual-energy CT (DECT) imaging. Methods: BVM assumes that the photon cross sections of any unknown material can be represented as a linear combination of the corresponding quantities for two bracketing basis materials. We show that both the electron density (ρe) and mean excitation energy (Iex) can be modeled by BVM, enabling stopping power to be estimated from the Bethe-Bloch equation. We have implemented an idealized post-processing dual energy imaging (pDECT) simulation consisting of monogenetic 45 keV and 80 keV scanning beams with polystyrene-water and water-CaCl2 solution basis pairs for soft tissues and bony tissues, respectively. The coefficients of 24 standard ICRU tissue compositions were estimated by pDECT. The corresponding ρe, Iex, and stopping power tables were evaluated via BVM and compared to tabulated ICRU 44 reference values. Results: BVM-based pDECT was found to estimate ρe and Iex with average and maximum errors of 0.5% and 2%, respectively, for the 24 tissues. Proton stopping power values at 175 MeV, show average/maximum errors of 0.8%/1.4%. For adipose, muscle and bone, these errors result range prediction accuracies less than 1%. Conclusion: A new two-parameter separable DECT model (BVM) for estimating proton stopping power was developed. Compared to competing parametric fit DECT models, BVM has the comparable prediction accuracy without necessitating iterative solution of nonlinear equations or a sample-dependent empirical relationship between effective atomic number and Iex. Based on the proton BVM, an efficient iterative statistical DECT reconstruction model is under development.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1989

A geometric comparison of video camera-captured raster data to vector-parented raster data generated by the X-Y digitizing table

The relative accuracy of a georeferenced raster data set captured by the Megavision 1024XM system using the Videk Megaplus CCD cameras is compared to a georeferenced raster data set generated from vector lines manually digitized through the ELAS software package on a Summagraphics X-Y digitizer table. The study also investigates the amount of time necessary to fully complete the rasterization of the two data sets, evaluating individual areas such as time necessary to generate raw data, time necessary to edit raw data, time necessary to georeference raw data, and accuracy of georeferencing against a norm. Preliminary results exhibit a high level of agreement between areas of the vector-parented data and areas of the captured file data where sufficient control points were chosen. Maps of 1:20,000 scale were digitized into raster files of 5 meter resolution per pixel and overall error in RMS was estimated at less than eight meters. Such approaches offer time and labor-saving advantages as well as increasing the efficiency of project scheduling and enabling the digitization of new types of data.

Swalm, C.↗

DOE OSTI2022

Designing Porous Ion Emitters for Thermal Ionization Mass Spectrometry: Evaluating Metal-Organic Frameworks

In this work we describe the first exploration of metal-organic frameworks (MOFs) as ‘next generation’ ion emitters for thermal ionization mass spectrometry (TIMS). MOFs were identified as promising candidates for this application given the synthetic control over their desired structural properties. This tunability results in well-ordered, high surface area, high porosity frameworks with targeted sorption affinities. Here we explored an aluminum-based, bipyridine-containing MOF (MOF-253) with and without incorporating the high work function metal, rhenium (Re). After analysis of a Nd-bearing MOF, we hypothesized that the well-dispersed, sponge-like interconnected network of the degraded structure would enhance Nd ionization more than traditional TIMS loading activators (i.e., phosphoric acid). Compared to filaments loaded with phosphoric acid that require an additional benzene carburization step, the Nd ionization efficiencies (atoms detected relative to atoms loaded) for heated filaments loaded with MOF-253 were similar (~1%). Electron microscopy after TIMS analysis demonstrated that the MOF was retained on the filament and, as hypothesized, preserved sub-micron porosity post analysis. While these results are preliminary, they demonstrate that MOFs have potential to enhance ionization and exceed the performance of traditional loading techniques by forming nano-porous ion emitters (nano-PIEs). Thus, further experimentation is likely to exceed this performance through more specific selection of the base MOF structure and modifications to porosity and composition. This work represents a novel application of MOFs and a next step in the pursuit of advanced thermal ionization with potential to expand across the periodic table.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2014

Let's Exploit Available Knowledge on Vegetation Fluorescence

The potential to measure vegetation fluorescence from space (1) and to derive from it direct information on the gross primary productivity (GPP) of terrestrial ecosystems is probably the most thrilling development in remote sensing and global ecology of recent years, as it moves Earth observation techniques from the detection of canopy biophysics (e.g., fraction of absorbed radiation) and biochemistry (chlorophyll and nitrogen content) to the realm of ecosystem function. The existence of a functional relationship between fluorescence and photosynthesis has been elucidated over the last decade by several laboratories, notably as part of the preliminary studies of the European Space Agency Fluorescence Explorer (FLEX) Earth Explorer Mission. The empirical observation presented by Guanter et al. (2) of a linear relationship between fluorescence radiance and GPP, however, provides the first experimental confirmation of the feasibility of the approach— already thoroughly tested at leaf level—at the desired scale, despite the confounding effects associated with the satellite detection of such a faint signal. A word of clarification is needed here. The use of fluorescence as a probe of leaf photochemistry has been a staple of plant ecophysiology for decades, rooted in a sound understanding of photosynthetic energy dissipation. However, most past studies had to rely for the interpretation of results on active (pulse-saturated) techniques, making them unsuitable for remote-sensing applications. Over recent years, however, novel process based models have been developed for the interpretation of steady-state, solar-induced fluorescence at the leaf to canopy scale (3). We are therefore in a position to move beyond the mere empirical observation of an association between GPP and fluorescence radiance. In particular, Guanter et al. (2) base their analysis on the assumption of a constant ratio between photosynthetic and fluorescence light use efficiencies (equation 3 in ref. 2).We know, however, that the ratio is not constant, but changes widely in response to light, CO2, stomatal limitations, and extreme stress (4, 5). What’s more, we can make sense of such changes, thus extracting valuable information from the very scatter that is apparent in their data. However, this process will require the availability of more tailored instruments, such as the one planned for the FLEX mission. As already stressed by Guanter et al. (2), the spatial resolution of the Global Ozone Monitoring Experiment-2 sensor (40 × 80 km) makes it difficult to compare meaningfully the fluorescence signal with ground measurements, when only 60–70% of the footprint consists of the desired land-cover type (table S1 in ref. 2), suggesting that this could be largely responsible for the low signals observed in European grasslands. Moreover, the overpass time of the MetOp-A satellite (9:30 AM) implies that fluorescence is generally measured under light-limiting conditions, when fluorescence is only marginally affected by stomatal closure even under stress conditions. This result could explain the seasonal mismatch with daily GPP observed in natural ecosystems in the absence of irrigation (figure 4 in ref. 2). We hope, therefore, that this welcome contribution to this fast-advancing field will help demonstrate the potential of the new technique, and pave the way for more refined studies under both a technological and scientific point of view.

Space↗

DOE OSTI2017

Detecting Surface Changes from an Underground Explosion in Granite Using Unmanned Aerial System Photogrammetry

Efficient detection and high-fidelity quantification of surface changes resulting from underground activities are important national and global security efforts. In this investigation, a team performed field-based topographic characterization by gathering high-quality photographs at very low altitudes from an unmanned aerial system (UAS)-borne camera platform. The data collection occurred shortly before and after a controlled underground chemical explosion as part of the United States Department of Energy’s Source Physics Experiments (SPE-5) series. The high-resolution overlapping photographs were used to create 3D photogrammetric models of the site, which then served to map changes in the landscape down to 1-cm-scale. Separate models were created for two areas, herein referred to as the test table grid region and the nearfield grid region. The test table grid includes the region within ~40 m from surface ground zero, with photographs collected at a flight altitude of 8.5 m above ground level (AGL). The near-field grid area covered a broader area, 90–130 m from surface ground zero, and collected at a flight altitude of 22 m AGL. The photographs, processed using Agisoft Photoscan® in conjunction with 125 surveyed ground control point targets, yielded a 6-mm pixel-size digital elevation model (DEM) for the test table grid region. This provided the ≤3 cm resolution in the topographic data to map in fine detail a suite of features related to the underground explosion: uplift, subsidence, surface fractures, and morphological change detection. The near-field grid region data collection resulted in a 2-cm pixel-size DEM, enabling mapping of a broader range of features related to the explosion, including: uplift and subsidence, rock fall, and slope sloughing. This study represents one of the first works to constrain, both temporally and spatially, explosion-related surface damage using a UAS photogrammetric platform; these data will help to advance the science of underground explosion detection.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

A vacuum ultraviolet laser pulsed field ionization-photoion study of methane (CH 4 ): Determination of the appearance energy of methylium from methane with unprecedented precision and the resulting impact on the bond dissociation energies of CH 4 and CH 4 +

Here, we report on the successful implementation of a high-resolution vacuum ultraviolet (VUV) laser pulsed field ionization-photoion (PFI-PI) detection method for the study of unimolecular dissociation of quantum-state- or energy-selected molecular ions. As a test case, we have determined the 0 K appearance energy (AE 0 ) for the formation of methylium, CH 3 + , from methane, CH 4 , as AE 0 (CH 3 + /CH 4 ) = 14.32271 ± 0.00013 eV. This value has a significantly smaller error limit, but is otherwise consistent with previous laboratory and/or synchrotron-based studies of this dissociative photoionization onset. Furthermore, the sum of the VUV laser PFI-PI spectra obtained for the parent CH 4 + ion and the fragment CH 3 + ions of methane is found to agree with the earlier VUV pulsed field ionization-photoelectron (VUV-PFI-PE) spectrum of methane, providing unambiguous validation of the previous interpretation that the sharp VUV-PFI-PE step observed at the AE 0 (CH 3 + /CH 4 ) threshold ensues because of higher PFI detection efficiency for fragment CH 3 + than for parent CH 4 + . This, in turn, is a consequence of the underlying high- n Rydberg dissociation mechanism for the dissociative photoionization of CH 4 , which was proposed in previous synchrotron-based VUV-PFI-PE and VUV-PFI-PEPICO studies of CH 4 . The present highly accurate 0 K dissociative ionization threshold for CH 4 can be utilized to derive accurate values for the bond dissociation energies of methane and methane cation. For methane, the straightforward application of sequential thermochemistry via the positive ion cycle leads to some ambiguity because of two competing VUV-PFI-PE literature values for the ionization energy of methyl radical. The ambiguity is successfully resolved by applying the Active Thermochemical Tables (ATcT) approach, resulting in D 0 (H-CH 3 ) = 432.463 ± 0.027 kJ/mol and D 0 (H-CH 3 + ) = 164.701 ± 0.038 kJ/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

SU-F-P-36: Automation of Linear Accelerator Star Shot Measurement with Advanced XML Scripting and Electronic Portal Imaging Device

Purpose: To verify a method used to automatically acquire jaw, MLC, collimator and couch star shots for a Varian TrueBeam linear accelerator utilizing Developer Mode and an Electronic Portal Imaging Device (EPID). Methods: An XML script was written to automate motion of the jaws, MLC, collimator and couch in TrueBeam Developer Mode (TBDM) to acquire star shot measurements. The XML script also dictates MV imaging parameters to facilitate automatic acquisition and recording of integrated EPID images. Since couch star shot measurements cannot be acquired using a combination of EPID and jaw/MLC collimation alone due to a fixed imager geometry, a method utilizing a 5mm wide steel ruler placed on the table and centered within a 15×15cm2 open field to produce a surrogate of the narrow field aperture was investigated. Four individual star shot measurements (X jaw, Y jaw, MLC and couch) were obtained using our proposed as well as traditional film-based method. Integrated EPID images and scanned measurement films were analyzed and compared. Results: Star shot (X jaw, Y jaw, MLC and couch) measurements were obtained in a single 5 minute delivery using the TBDM XML script method compared to 60 minutes for equivalent traditional film measurements. Analysis of the images and films demonstrated comparable isocentricity results, agreeing within 0.3mm of each other. Conclusion: The presented automatic approach of acquiring star shot measurements using TBDM and EPID has proven to be more efficient than the traditional film approach with equivalent results.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2011

Performance of the Micropower Voltage Reference ADR3430 Under Extreme Temperatures

Electronic systems designed for use in space exploration systems are expected to be exposed to harsh temperatures. For example, operation at cryogenic temperatures is anticipated in space missions such as polar craters of the moon (-223 C), James Webb Space Telescope (-236 C), Mars (-140 C), Europa (-223 C), Titan (-178 C), and other deep space probes away from the sun. Similarly, rovers and landers on the lunar surface, and deep space probes intended for the exploration of Venus are expected to encounter high temperature extremes. Electronics capable of operation under extreme temperatures would not only meet the requirements of future spacebased systems, but would also contribute to enhancing efficiency and improving reliability of these systems through the elimination of the thermal control elements that present electronics need for proper operation under the harsh environment of space. In this work, the performance of a micropower, high accuracy voltage reference was evaluated over a wide temperature range. The Analog Devices ADR3430 chip uses a patented voltage reference architecture to achieve high accuracy, low temperature coefficient, and low noise in a CMOS process [1]. The device combines two voltages of opposite temperature coefficients to create an output voltage that is almost independent of ambient temperature. It is rated for the industrial temperature range of -40 C to +125 C, and is ideal for use in low power precision data acquisition systems and in battery-powered devices. Table 1 shows some of the manufacturer s device specifications.

Patterson, Richard L.↗

DOE OSTI2011

Building a 40% Energy Saving House in the Mixed-Humid Climate

This report describes a home that uses 40% less energy than the energy-efficient Building America standard - a giant step in the pursuit of affordable near-zero-energy housing through the evolution of five near-zero-energy research houses. This four-bedroom, two-bath, 1232-ft2 house has a Home Energy Rating System (HERS) index of 35 (a HERS rating of 0 is a zero-energy house, a conventional new house would have a HERS rating of 100), which qualifies it for federal energy efficiency and solar incentives. The house is leading to the planned construction of a similar home in Greensburg, Kansas, and 21 staff houses in the Walden Reserve, a 7000-unit "deep green" community in Cookville, Tennessee. Discussions are underway for construction of similar houses in Charleston, South Carolina, Seattle, Washington, Knoxville and Oak Ridge, Tennessee, and upstate New York. This house should lead to a 40% and 50% Gate-3, Mixed-Humid-Climate Joule for the DOE Building America Program. The house is constructed with structurally-insulated-panel walls and roof, raised metal-seam roof with infrared reflective coating, airtight envelope (1.65 air changes per hour at 50 Pascal), supply mechanical ventilation, ducts inside the conditioned space, extensive moisture control package, foundation geothermal space heating and cooling system, ZEHcor wall, solar water heater, and a 2.2 kWp grid-connected photovoltaic (PV) system. The detailed specifications for the envelope and the equipment used in ZEH5 compared to all the houses in this series are shown in Tables 1 and 2. Based on a validated computer simulation of ZEH5 with typical occupancy patterns and energy services for four occupants, energy for this all-electric house is predicted to cost only $0.66/day ($0.86/day counting the hookup charges). By contrast, the benchmark house would require $3.56/day, including hookup charges (these costs are based on a 2006 residential rates of $0.07/kWh and solar buyback at $0.15/kWh). The solar fraction for this home located in Lenoir City, Tennessee, is predicted to be as high as 41%(accounting for both solar PV and the solar water heater). This all-electric home is predicted to use 25 kWh/day based on the one year of measured data used to calibrate a whole-building simulation model. Based on two years of measured data, the roof-mounted 2.2 kWp PV system is predicted to generate 7.5 kWh/day. The 2005 cost to commercially construct ZEH5, including builder profit and overhead, is estimated at about $150,000. This cost - for ZEH5's panelized construction, premanufactured utility wall (ZEHcor), foundation geothermal system, and the addition of the walkout lower level, and considering the falling cost for PV - suggests that the construction cost per ft2 for a ZEH5 two-story will be even more cost-competitive. The 2005 construction cost estimate for a finished-out ZEH5 with 2632 ft2 is $222,000 or $85/ft2. The intention of this report is to help builders and homeowners make the decision to build zero-energy-ready homes. Detailed drawings, specifications, and lessons learned in the construction and analysis of data from about 100 sensors monitoring thermal performance for a one-year period are presented. This information should be specifically useful to those considering structural insulated panel walls and roof, foundation geothermal space heating and cooling, solar water heater and roof-mounted, photovoltaic, grid-tied systems.

14 SOLAR ENERGY↗

DOE OSTI2022

Low-Cost Preform and Molding Processes

The entry cost for prototyping a composite component for manufacture using automated, high rate processes is prohibitively expensive in many cases, especially for small business, where tooling costs may be several $100k. Discussions with industry also indicate that many small companies, tier 1 and 2 suppliers, have an interest to mold composite parts but do not want to deal with the capital cost, material handling issues, and labor associated with dry fiber preforming operations. While the molders may locate near the end user for logistics reasons, it may be more cost effective for the performer to remain regional and invest in capital equipment to support preform automation, thus keeping costs to a minimum. This project was designed to explore and demonstrate several options to meet these industry needs. Dry fiber preforming approaches were evaluated which allow for low pressure resin infusion, single sided tooling options such a vacuum assisted resin transfer molding (VARTM) or low pressure resin transfer molding (RTM-light). Unlike sheet molding compound, SMC compression molding where typical molding pressures of 1000 psi are required to push material into the desired location; positioning of a dry fiber preform into the desired location on the tool allows for low molding pressures of 10-50 psi. Lower molding pressures allow for use of low cost, additive fabrication of polymeric tooling. Polymeric tooling is suitable for rapid part prototyping and limited production. Dry fiber preforming approaches evaluated included use of commercial chopped strand mat, robotic chopper gun deposition, and continuous fiber preform augmentation using tailored fiber placement (TFP). Use of chopped strand mat does not require a robotic deposition method, however a cutting table is generally required and there is typically 20-30% scrap generation. While various fiber areal weights are available, the preform is not readily optimized for minimal fiber use or weight savings. In contrast, a robotic chopper gun approach allows for localized deposition where fiber is required to meet structural requirements. The robotic method is highly automated and minimizes fiber scrap, however the capital cost of the equipment and engineering labor for programming can result in higher preform cost compared to chopped strand mat in certain cases depending on preform complexity. Dry fiber preforming using the robotic chopper gun method allows for creation of three dimensional forms. This approach may be ideal for molding in-house, or if the preforms stack together densely to allow for efficient shipping. Applications evaluated for this program considered trade-off between fabrication of a fully 3D preform versus production of a flat preform which is designed to readily drape into the final desired shape. Such a preform design greatly simplifies robotic programming and requires no specialized tooling. The flat preforms are easily stacked and shipped to the final molding location. Flat preforms are much easier to augment with TFP continuous fiber to provide local reinforcement. The demonstration and evaluation of these preforming and tooling methods were completed on three component applications. The first application was a battery box cover for an electric vehicle which was highly three dimensional. The second demonstrator article was comprised of complex contours and was used to demonstrate the use of TFP and RTM-light molding process. The third demonstration article was the roof of an operator’s cab for large construction equipment. The roof is relatively flat however it is comprised of complex changes in thickness which clearly demonstrate the advantage of robotic chopper gun approach as compared to using numerous preform layers of chopped strand mat. The cost trades for the various preforming methods are summarized to help guide the reader as to preforming method considerations. Finally, these demonstrations all used glass fiber roving. A fourth, exploratory task was added to evaluate the ability to make preforms using Zoltek’s carbon fiber split tow roving. We were able to adapt the chopper gun to make flat preforms for laminate testing, but further development effort would be required to make suitable preforms.

36 MATERIALS SCIENCE↗

NASA NTRS1989

Design of a direct nuclear propulsion system for a resupply mission to Phobos

For a long-term mission in space, a propulsion system with a high specific impulse and low mass must be designed. The system must also be safe in terms of human lives and must be cost efficient to a degree. The main focus is to design a direct nuclear propulsion system for a resupply mission to Phobos from an orbiting Earth space station and return. The design considered is an annular, packed particle bed nuclear reactor with hydrogen used as the reflector, moderator, coolant, and propellant. The use of hydrogen in all these areas helps reduce the total mass, since the amount of hydrogen required is only that needed for propulsion. The mass of hydrogen required for propulsion is reduced by using a direct nuclear propulsion system with a high specific impulse relative to a hydrogen oxygen system. Certain calculations were not looked at in great detail. This included the aerospace details of the mission. Most of the numbers for this section were found in tables and taken to be correct without extensive calculations. The main objective of the project was to study the thermohydraulic and neutronic aspects of the reactor.

Frymire, R.↗

NASA NTRS2004

From Present Surveying to Future Prospecting of the Asteroid Belt

We have applied a future mission architecture, the Autonomous Nano-Technology Swarm (ANTS), to a proposed mission for in situ survey, or prospecting, of the asteroid belt, the Prospecting Asteroid Mission (PAM) as part of a NASA 2003 Revolutionary Aerospace Concept (RASC) study. ANTS architecture builds on and advances recent trends in robotics, artificial intelligence, and materials processing to minimize costs and maximize effectiveness of space operations. PAM and other applications have been proposed for the survey of inaccessible, high surface area populations of great interest from the standpoint of resources and/or solar system origin. The ANTS architecture is inspired by the success of social insect colonies, a success based on the division of labor within the colonies in two key ways: 1) within their specialties, individual specialists generally outperform generalists, and 2) with sufficiently efficient social interaction and coordination, the group of specialists generally outperforms the group of generalists. Thus systems designed as ANTS are built from potentially very large numbers of highly autonomous, yet socially interactive, elements. The architecture is self-similar in that elements and sub-elements of the system may also be recursively structured as ANTS on scales ranging from microscopic to interplanetary distances. Here, we analyze requirements for the mission application at the low gravity target end of the spectrum, the Prospecting Asteroid Mission (PAM), and for specialized autonomous operations which would support this mission. ANTS as applied to PAM involves the activities of hundreds of individual specialist 'sciencecraft'. Most of them, called Workers, carry and operate eight to nine different scientific instruments, as listed in the table, including spectrometers, ranging and radio science devices, and imagers. The remaining specialists, Messenger/Rulers, provide communication and coordination functions among specialists operating autonomously as individuals, team members, and subswarms.

Clark, P. E.↗

DOE OSTI2025

Advancing AI-Driven Analysis in X-ray Absorption Spectroscopy: Spectral Domain Mapping and Universal Models

In recent years, rapid progress has been made in developing artificial intelligence (AI) and machine learning (ML) methods for X-ray absorption spectroscopy (XAS) analysis. Compared to traditional XAS analysis methods, AI/ML approaches offer dramatic improvements in efficiency and help eliminate human bias. To advance this field, we advocate an AI-driven XAS analysis pipeline that features several interconnected key building blocks: benchmarks, workflows, databases, and AI/ML models. Specifically, we present two case studies for XAS ML. In the first study, we demonstrate the importance of reconciling the discrepancies between simulation and experiment using spectral domain mapping (SDM). Our ML model, which is trained solely on simulated spectra, predicts an incorrect oxidation state trend for Ti atoms in a combinatorial zinc titanate film. After transforming the experimental spectra into a simulation-like representation using SDM, the same model successfully recovers the correct oxidation state trend. In the second study, we explore the development of universal XAS ML models that are trained on the entire periodic table, which enables them to leverage common trends across elements. Looking ahead, we envision that an AI-driven pipeline can unlock the potential of real-time XAS analysis to accelerate scientific discovery.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Efficient bifurcation and tabulation of multi-dimensional combustion manifolds using deep mixture of experts: An a priori study

This work describes and validates an approach for autonomously bifurcating turbulent combustion man-ifolds to divide regression tasks amongst specialized artificial neural networks (ANNs). This approach relies on the mixture of experts (MoE) framework, where each neural network is trained to be specialized in a given portion of the input space. The assignment of different input regions to the experts is determined by a gating network, which is a neural network classifier. In some previous studies, it has been demonstrated that bifurcation of a complex combustion manifold and fitting different ANNs for each part leads to better fits or faster inference speeds. However, the manner of bifurcation in these studies was based on heuristic approaches or clustering techniques. In contrast, the proposed technique enables automatic bifurcation using non-linear planes in high-dimensional turbulent combustion manifolds that are often associated with complex behavior due to different dominating physics in various zones. Furthermore, the proposed concept is validated using 4-dimensional (4D) and 5D flamelet tables, showing that the errors obtained with a given network size, or conversely the network size required to achieve a given accuracy, is considerably reduced. The effect of the number of experts on inference speed is also investigated, showing that by increasing the number of experts from 1 to 8, the inference time can be approximately reduced by a factor of two. Moreover, it is shown that the MoE approach divides the input manifold in a physically intuitive manner, suggesting that the MoE framework can elucidate high-dimensional datasets in a physically meaningful way.

42 ENGINEERING↗

DOE OSTI2025

Machine learning guided search for energetically favorable metal borocarbide ternary compounds

In this work, we employ machine-learning (ML) combined with first principles calculations to efficiently search for the energetically favorable metal borocarbide (M-B-C) ternary compounds with M being the group 1–3 metal elements. Using a crystal graph convolutional neural network (CGCNN) ML approach followed by first-principles calculations, we predicted 47 energetically favorable stable and metastable ternary Na-B-C, Ca-B-C, and La-B-C ternary compounds with their decomposition energy (E d ) below or within 100 meV/atom from the currently known convex hulls. Phonon spectra and electronic structures of the 14 energetically favorable stable structures are also investigated by first-principles calculations. By substituting the metal atoms in the 29 energetically favorable non-equivalent template structures of Na (Ca, La)-B-C with other group 1–3 elements in the periodic table, we further obtain 22 stable structures and 52 metastable structures (E d ≤100 meV/atom with respect to the known convex hulls) for Li-B-C, K-B-C, Rb-B-C, Mg-B-C, Sr-B-C, Ba-B-C, Sc-B-C and Y-B-C ternary compounds. New convex hulls including our newly predicted stable ternary structures and the known stable structures are constructed for the M-B-C systems. The results obtained by our ML guided first-principles calculations enrich our knowledge in the structure and energy landscape of metal borocarbide ternary compounds and provide useful guidance for further experimental synthesis and discovery.

36 MATERIALS SCIENCE↗

DOE OSTI2026

T-FSM: A Scalable Distributed Task-Based System for Frequent Subgraph Pattern Mining from a Big Graph

Finding frequent subgraph patterns in a big graph is an important problem with many applications such as classifying chemical compounds and building indexes to speed up graph queries. Since this problem is NP-hard, some recent parallel and distributed systems have been developed to accelerate the mining. However, they often have a huge memory cost, very long running time, suboptimal load balancing, poor scale-out capability, and possibly inaccurate results. In this article, we propose an efficient system called T-FSM for parallel mining of frequent subgraph patterns in a big graph. T-FSM supports a new anti-monotonic frequentness measure called Fraction-Score, which is more accurate than the widely used MNI measure. The execution engine of T-FSM supports both intra-machine parallelism and inter-machine parallelism. For intra-machine parallelism, T-FSM adopts a novel task-based execution model to ensure high multithreading concurrency, bounded memory consumption, and effective load balancing. For inter-machine parallelism, T-FSM ensures good scale-out performance with a lightweight pattern rebalancing approach that reduces workload skewness of pattern evaluations among machines. To avoid recomputing the contexts for migrated patterns, we design a novel context cache table to support concurrent and asynchronous requesting and caching of remote context data, which can timely evict and garbage collect used pattern contexts that are no longer needed to keep memory consumption bounded. Extensive experiments show that T-FSM is orders of magnitude faster than existing state-of-the-art parallel systems (more than 10×, 51×, 131×, 55× speedup over ScaleMine, DistGraph, Pangolin and Peregrine, respectively) and distributed systems (more than 42× and 88× over ScaleMine and DistGraph, respectively) for frequent subgraph pattern mining, and it scales out satisfactorily to 512 CPU cores on the Polaris supercomputer at Argonne National Laboratory.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Poster — Thur Eve — 72: Clinical Subtleties of Flattening-Filter-Free Beams

Flattening-filter-free (fff) beams offer superior dose rates, reducing treatment times for important techniques that utilize small field sizes, such as stereotactic ablative radiotherapy (SABR). The impact of ion collection efficiency (P{sub ion}) on the percent depth dose (PDD) has been discussed at length in the literature. Relative corrections of the order of l%–2% are possible. In the process of commissioning 6fff and 10fff beams, we identified a number of other important details that influence commissioning. We looked at the absolute dose difference between corrected and uncorrected PDD. We discovered a curve with a broad maximum between 10 and 20 cm. We wondered about the consequences of this PDD correction on the absolute dose calibration of the linac because the TG-51 protocol does not correct the PDD curve. The quality factor k{sub Q} depends on the PDD, so in principle, a correction to the PDD will alter the absolute calibration of the linac. Finally, there are other clinical tables, such as TMR, which are derived from PDD. Attention to details on how this computation is performed is important because different corrections are possible depending the method of calculation.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2023

Type Ia Supernova Nucleosynthesis: Metallicity-dependent Yields

Abstract Type Ia supernova explosions (SN Ia) are fundamental sources of elements for the chemical evolution of galaxies. They efficiently produce intermediate-mass (with Z between 11 and 20) and iron group elements—for example, about 70% of the solar iron is expected to be made by SN Ia. In this work, we calculate complete abundance yields for 39 models of SN Ia explosions, based on three progenitors—a 1.4 M ⊙ deflagration detonation model, a 1.0 M ⊙ double detonation model, and a 0.8 M ⊙ double detonation model—and 13 metallicities, with 22 Ne mass fractions of 0, 1 × 10 −7 , 1 × 10 −6 , 1 × 10 −5 , 1 × 10 −4 , 1 × 10 −3 , 2 × 10 −3 , 5 × 10 −3 , 1 × 10 −2 , 1.4 × 10 −2 , 5 × 10 −2 , and 0.1, respectively. Nucleosynthesis calculations are done using the NuGrid suite of codes, using a consistent nuclear reaction network between the models. Complete tables with yields and production factors are provided online at Zenodo:Yields ( https://doi.org/10.5281/zenodo.8060323 ). We discuss the main properties of our yields in light of the present understanding of SN Ia nucleosynthesis, depending on different progenitor mass and composition. Finally, we compare our results with a number of relevant models from the literature.

79 ASTRONOMY AND ASTROPHYSICS↗