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DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Analog-to-digital converter based on voltage-controlled superconducting devices

The increasing demand for cryogenic electronics in superconducting and quantum computing systems calls for ultra-energy-efficient data conversion architectures that remain functional at deep cryogenic temperatures. Here, in this work, we present the first design of a voltage-controlled superconducting flash analog-to-digital converter (ADC) based on a voltage-controlled quantum-enhanced Josephson junction field-effect transistor (JJFET). Exploiting its strong gate tunability and transistor-like behavior, the JJFET offers a scalable alternative to conventional current-controlled superconducting devices while aligning naturally with CMOS-style design methodologies. Building on our previously developed Verilog-A compact model calibrated to experimental data, we design and simulate a three-bit JJFET-based flash ADC targeted for integration within cryogenic control and readout circuitry in quantum computing. The core comparator block is realized through careful bias current selection and augmented with a three-terminal nanocryotron to precisely define reference voltages. Cascaded JJFET comparators ensure robust voltage gain, cascadability, and logic-level restoration across stages. Simulation results demonstrate accurate quantization behavior with ultra-low power dissipation, underscoring the feasibility of voltage-driven superconducting mixed-signal circuits. This work establishes a critical step toward unifying superconducting logic and data conversion, paving the way for scalable cryogenic architectures in quantum–classical co-processors, low-power artificial intelligence accelerators, and next-generation energy-constrained computing platforms.

Analog-to-digital converter↗

NASA NTRS2020

The AERONET Version 3 Aerosol Retrieval Algorithm, Associated Uncertainties and Comparisons to Version 2

The Aerosol Robotic Network (AERONET) Version 3 (V3) aerosol retrieval algorithm is described, which is based on the Version 2 (V2) algorithm with numerous updates. Comparisons of V3 aerosol retrievals to those of V2 are presented, along with a new approach to estimate uncertainties in many of the retrieved aerosol parameters. Changes in the V3 aerosol retrieval algorithm include (1) a new polarized radiative transfer code (RTC), which replaced the scalar RTC of V2, (2) detailed characterization of gas absorption by adding NO2 and H2O to specify total gas absorption in the atmospheric column, specification of vertical profiles of all the atmospheric species, (3) new bidirectional reflectance distribution function (BRDF) parameters for land sites adopted from the MODIS BRDF/Albedo product, (4) a new version of the extraterrestrial solar flux spectrum, and (5) a new temperature correction procedure of both direct Sun and sky radiance measurements. The potential effect of each change in V3 on single scattering albedo (SSA) retrievals was analyzed. The operational almucantar retrievals of V2 versus V3 were compared for four AERONET sites: GSFC, Mezaira, Mongu, and Kanpur. Analysis showed very good agreement in retrieved parameters of the size distributions. Comparisons of SSA retrievals for dust aerosols (Mezaira) showed a good agreement in 440 nm SSA, while for longer wavelengths V3 SSAs are systematically higher than those of V2, with the largest mean difference at 675 nm due to cumulative effects of both extraterrestrial solar flux and BRDF changes. For non-dust aerosols, the largest SSA deviation is at 675 nm due to differences in extraterrestrial solar flux spectrums used in each version. Further, the SSA 675 nm mean differences are very different for weakly (GSFC) and strongly (Mongu) absorbing aerosols, which is explained by the lower sensitivity to a bias in aerosol scattering optical depth by less absorbing aerosols. A new hybrid (HYB) sky radiance measurement scan is introduced and discussed. The HYB combines features of scans in two different planes to maximize the range of scattering angles and achieve scan symmetry, thereby allowing for cloud screening and spatial averaging, which is an advantage over the principal plane scan that lacks robust symmetry. We show that due to an extended range of scattering angles, HYB SSA retrievals for dust aerosols exhibit smaller variability with solar zenith angles (SZAs) than those of almucantar (ALM), which allows extension of HYB SSA retrievals to SZAs less than 50∘ to as small as 25∘. The comparison of SSA retrievals from closely time-matched HYB and ALM scans in the 50 to 75∘ SZA range showed good agreement with the differences below ∼0.005. We also present an approach to estimate retrieval uncertainties which utilizes the variability in retrieved parameters generated by perturbing both measurements and auxiliary input parameters as a proxy for retrieval uncertainty. The perturbations in measurements and auxiliary inputs are assumed as estimated biases in aerosol optical depth (AOD), radiometric calibration of sky radiances combined with solar spectral irradiance, and surface reflectance. For each set of Level 2 Sun/sky radiometer observations, 27 inputs corresponding to 27 combinations of biases were produced and separately inverted to generate the following statistics of the inversion results: average, standard deviation, minimum and maximum values. From these statistics, standard deviation (labeled U27) is used as a proxy for estimated uncertainty, and a lookup table (LUT) approach was implemented to reduce the computational time. The U27 climatological LUT was generated from the entire AERONET almucantar (1993–2018) and hybrid (2014–2018) scan databases by binning U27s in AOD (440 nm), Angström exponent (AE, 440–870 nm), and SSA (440, 675, 870, 1020 nm). Using this LUT approach, the uncertainty estimates U27 for each individual V3 Level 2 retrieval can be obtained by interpolation using the corresponding measured and inverted combination of AOD, AE, and SSA.

Aliaksandr Siniuk↗

DOE OSTI2015

SU-E-T-152: Building An Ultrafast, Earthquake Proof Treatment Planning System

Purpose: Situated 20 miles from 5 major fault lines in California’s Bay Area, Stanford Universityhas a critical need for IT infrastructure planning to handle the high probability devastating earthquakes. Recently, a multi-million dollar project has been underway to overhaul Stanford’s radiation oncology information systems, maximizing planning system performance and providing true disaster recovery abilities. An overview of the project will be given with particular focus on lessons learned throughout the build. Methods: In this implementation, two isolated external datacenters provide geographical redundancy to Stanford’s main campus datacenter. Real-time mirroring is made of all data stored to our serial attached network (SAN) storage. In each datacenter, hardware/software virtualization was heavily implemented to maximize server efficiency and provide a robust mechanism to seamlessly migrate users in the event of an earthquake. System performance is routinely assessed through the use of virtualized data robots, able to log in to the system at scheduled times, perform routine planning tasks and report timing results to a performance dashboard. A substantial dose calculation framework (608 CPU cores) has been constructed as part of the implementation. Results: Migration to a virtualized server environment with a high performance SAN has resulted in up to a 45% speed up of common treatment planning tasks. Switching to a 608 core DCF has resulted in a 280% speed increase in dose calculations. Server tuning was found to further improved read/write performance by 20%. Disaster recovery tests are carried out quarterly and, although successful, remain time consuming to perform and verify functionality. Conclusion: Achieving true disaster recovery capabilities is possible through server virtualization, support from skilled IT staff and leadership. Substantial performance improvements are also achievable through careful tuning of server resources and disk read/write operations. Developing a streamlined method to comprehensively test failover is a key requirement to the system’s success.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2006

Non Radiation Hardened Microprocessors in Spaced Based Remote Sensing Systems

The CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations) mission is a comprehensive suite of active and passive sensors including a 20Hz 230mj Nd:YAG lidar, a visible wavelength Earth-looking camera and an imaging infrared radiometer. CALIPSO flies in formation with the Earth Observing System Post-Meridian (EOS PM) train, provides continuous, near-simultaneous measurements and is a planned 3 year mission. CALIPSO was launched into a 98 degree sun synchronous Earth orbit in April of 2006 to study clouds and aerosols and acquires over 5 gigabytes of data every 24 hours. The ground track of one CALIPSO orbit as well as high and low intensity South Atlantic Anomaly outlines is shown. CALIPSO passes through the SAA several times each day. Spaced based remote sensing systems that include multiple instruments and/or instruments such as lidar generate large volumes of data and require robust real-time hardware and software mechanisms and high throughput processors. Due to onboard storage restrictions and telemetry downlink limitations these systems must pre-process and reduce the data before sending it to the ground. This onboard processing and realtime requirement load may mean that newer more powerful processors are needed even though acceptable radiation-hardened versions have not yet been released. CALIPSO's single board computer payload controller processor is actually a set of four (4) voting non-radiation hardened COTS Power PC 603r's built on a single width VME card by General Dynamics Advanced Information Systems (GDAIS). Significant radiation concerns for CALIPSO and other Low Earth Orbit (LEO) satellites include the South Atlantic Anomaly (SAA), the north and south poles and strong solar events. Over much of South America and extending into the South Atlantic Ocean the Van Allen radiation belts dip to just 200-800km and spacecraft entering this area are subjected to high energy protons and experience higher than normal Single Event Upset (SEU) and Single Event Latch-up (SEL) rates. Although less significant, spacecraft flying in the area around the poles experience similar upsets. Finally, powerful solar proton events in the range of 10MeV/10pfu to 100MeV/1pfu as are forecasted and tracked by NOAA's Space Environment Center in Colorado can result in Single Event Upset (SEU), Single Event Latch-up (SEL) and permanent failures such as Single Event Gate Rupture (SEGR) in some technologies. (Galactic Cosmic Rays (GCRs) are another source, especially for gate rupture) CALIPSO mitigates common radiation concerns in its data handling through the use of redundant processors, radiation-hardened Application Specific Integrated Circuits (ASIC), hardware-based Error Detection and Correction (EDAC), processor and memory scrubbing, redundant boot code and mirrored files. After presenting a system overview this paper will expand on each of these strategies. Where applicable, related on-orbit data collected since the CALIPSO initial boot on May 4, 2006 will be noted.

Decoursey, Robert J.↗

DOE OSTI2016

SU-G-TeP4-06: An Integrated Application for Radiation Therapy Treatment Plan Directives, Management, and Reporting

Purpose: With electronic medical records, patient information for the treatment planning process has become disseminated across multiple applications with limited quality control and many associated failure modes. We present the development of a single application with a centralized database to manage the planning process. Methods: The system was designed to replace current functionalities of (i) static directives representing the physician intent for the prescription and planning goals, localization information for delivery, and other information, (ii) planning objective reports, (iii) localization and image guidance documents and (iv) the official radiation therapy prescription in the medical record. Using the Eclipse Scripting Application Programming Interface, a plug-in script with an associated domain-specific SQL Server database was created to manage the information in (i)–(iv). The system’s user interface and database were designed by a team of physicians, clinical physicists, database experts, and software engineers to ensure usability and robustness for clinical use. Results: The resulting system has been fully integrated within the TPS via a custom script and database. Planning scenario templates, version control, approvals, and logic-based quality control allow this system to fully track and document the planning process as well as physician approval of tradeoffs while improving the consistency of the data. Multiple plans and prescriptions are supported along with non-traditional dose objectives and evaluation such as biologically corrected models, composite dose limits, and management of localization goals. User-specific custom views were developed for the attending physician review, physicist plan checks, treating therapists, and peer review in chart rounds. Conclusion: A method was developed to maintain cohesive information throughout the planning process within one integrated system by using a custom treatment planning management application that interfaces directly with the TPS. Future work includes quantifying the improvements in quality, safety and efficiency that are possible with the routine clinical use of this system. Supported in part by NIH-P01-CA-059827.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Refreshing Waste Tracking Software for the 2020's - 20059

The Waste Compliance and Tracking System (WCATS) is a software application designed to manage waste operations from cradle to grave. The system provides the support needed for characterization, generation, processing, and shipment of all waste generated or stored at Los Alamos National Laboratory (LANL). Waste is tracked with task records for containers in real-time via both desktop and mobile device applications. The software allows application administrators to configure sites with appropriate limits for Pu-239 equivalent Curies (PE-Ci), fissile gram equivalents (FGEs), volume limits, as well as custom limits for site-specific technical safety requirements (TSRs). WCATS was developed based on a need at Los Alamos National Laboratory for a modern, customizable waste tracking system that could support many different waste types. The application is built using Oracle{sup R} database and Oracle{sup R} ADF Swing application framework. The technologies and software frameworks selected for the system were finalized in 2006. Although Oracle{sup R} Database has proven to be robust, the user interface and application framework interface with the database have been deprecated and need to be replaced. The technologies selected for modernization follow the open-source model, which allows the WCATS team to more easily recruit developers, improve the speed of development, and ease the deployment and adoption of the system. The tools that support the re-engineering effort are Vue.js{sup R}, a JavaScript{sup R} framework, and Spring Boot{sup R}, an API (application programming interface) development tool written in Java{sup R}. An API allows for simplified communication from the database to the user interface of the application. In addition, legacy Crystal Reports{sup R} will be replaced with reports developed with the open source Pentaho{sup TM}f Report Designer community edition. Because the application uses HTML and JavaScript{sup R}, it builds upon tools that have been used for many years in web development. These tools have large community support and their proven track record will ensure that enhancements to WCATS can continue for years to come. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Progress in preparing scenarios for operation of the International Thermonuclear Experimental Reactor

The development of operating scenarios is one of the key issues in the research for ITER which aims to achieve a fusion gain (Q) of ∼10, while producing 500 MW of fusion power for ≥300 s. The ITER Research plan proposes a success oriented schedule starting in hydrogen and helium, to be followed by a nuclear operation phase with a rapid development towards Q ∼ 10 in deuterium/tritium. The Integrated Operation Scenarios Topical Group of the International Tokamak Physics Activity initiates joint activities among worldwide institutions and experiments to prepare ITER operation. Plasma formation studies report robust plasma breakdown in devices with metal walls over a wide range of conditions, while other experiments use an inclined EC launch angle at plasma formation to mimic the conditions in ITER. Simulations of the plasma burn-through predict that at least 4 MW of Electron Cyclotron heating (EC) assist would be required in ITER. For H-modes at q{sub 95} ∼ 3, many experiments have demonstrated operation with scaled parameters for the ITER baseline scenario at n{sub e}/n{sub GW} ∼ 0.85. Most experiments, however, obtain stable discharges at H{sub 98(y,2)} ∼ 1.0 only for β{sub N} = 2.0–2.2. For the rampup in ITER, early X-point formation is recommended, allowing auxiliary heating to reduce the flux consumption. A range of plasma inductance (l{sub i}(3)) can be obtained from 0.65 to 1.0, with the lowest values obtained in H-mode operation. For the rampdown, the plasma should stay diverted maintaining H-mode together with a reduction of the elongation from 1.85 to 1.4. Simulations show that the proposed rampup and rampdown schemes developed since 2007 are compatible with the present ITER design for the poloidal field coils. At 13–15 MA and densities down to n{sub e}/n{sub GW} ∼ 0.5, long pulse operation (>1000 s) in ITER is possible at Q ∼ 5, useful to provide neutron fluence for Test Blanket Module assessments. ITER scenario preparation in hydrogen and helium requires high input power (>50 MW). H-mode operation in helium may be possible at input powers above 35 MW at a toroidal field of 2.65 T, for studying H-modes and ELM mitigation. In hydrogen, H-mode operation is expected to be marginal, even at 2.65 T with 60 MW of input power. Simulation code benchmark studies using hybrid and steady state scenario parameters have proved to be a very challenging and lengthy task of testing suites of codes, consisting of tens of sophisticated modules. Nevertheless, the general basis of the modelling appears sound, with substantial consistency among codes developed by different groups. For a hybrid scenario at 12 MA, the code simulations give a range for Q = 6.5–8.3, using 30 MW neutral beam injection and 20 MW ICRH. For non-inductive operation at 7–9 MA, the simulation results show more variation. At high edge pedestal pressure (T{sub ped} ∼ 7 keV), the codes predict Q = 3.3–3.8 using 33 MW NB, 20 MW EC, and 20 MW ion cyclotron to demonstrate the feasibility of steady-state operation with the day-1 heating systems in ITER. Simulations using a lower edge pedestal temperature (∼3 keV) but improved core confinement obtain Q = 5–6.5, when ECCD is concentrated at mid-radius and ∼20 MW off-axis current drive (ECCD or LHCD) is added. Several issues remain to be studied, including plasmas with dominant electron heating, mitigation of transient heat loads integrated in scenario demonstrations and (burn) control simulations in ITER scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

NucMesh: nuclear reactor geometry creation and mesh generation module in NEMoSys

NucMesh is a parameterized geometry and mesh generator for nuclear reactors developed within the Nuclear Energy Modeling System NEMoSys at Illinois Rocstar. NEMoSys is a platform developed for mesh generation, adaptive refinement, and solution verification. NucMesh is implemented to be generalized and extensible with a robust computer aided design engine and multiple mesh generation algorithms for unstructured triangular, quad-dominant, and structured quadrilateral meshing. In this paper, we present the geometric and meshing features of NucMesh. Geometrically objects are constructed bottom-to-top and overlaps are addressed automatically. A sophisticated object tracking algorithm prevents data from being lost for segmented objects. We discuss the primitive objects of circle and polygons that constitute the module and show how they are used with example inputs. Arrays of primitives and arrays of arrays are utilized to build large assemblies of objects. The concept of saved objects is discussed to demonstrate how repetitive objects can be reused easily and augmented in place. Three dimensional meshes can be obtained through mesh extrusion where all materials and side sets are extended to three dimensions. We show that side sets can be defined nearly anywhere within the geometry and can then be applied to the mesh. Finally, example reactor meshes are demonstrated for the Idaho National Laboratory Advanced Test Reactor and Los Alamos National Lab Empire reactor, both of which use control drums that NucMesh handles easily. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2013

An Offload NIC for NASA, NLR, and Grid Computing

This work addresses distributed data management and access dynamically configurable high-speed access to data distributed and shared over wide-area high-speed network environments. An offload engine NIC (network interface card) is proposed that scales at nX10-Gbps increments through 100-Gbps full duplex. The Globus de facto standard was used in projects requiring secure, robust, high-speed bulk data transport. Novel extension mechanisms were derived that will combine these technologies for use by GridFTP, bandwidth management resources, and host CPU (central processing unit) acceleration. The result will be wire-rate encrypted Globus grid data transactions through offload for splintering, encryption, and compression. As the need for greater network bandwidth increases, there is an inherent need for faster CPUs. The best way to accelerate CPUs is through a network acceleration engine. Grid computing data transfers for the Globus tool set did not have wire-rate encryption or compression. Existing technology cannot keep pace with the greater bandwidths of backplane and network connections. Present offload engines with ports to Ethernet are 32 to 40 Gbps f-d at best. The best of ultra-high-speed offload engines use expensive ASICs (application specific integrated circuits) or NPUs (network processing units). The present state of the art also includes bonding and the use of multiple NICs that are also in the planning stages for future portability to ASICs and software to accommodate data rates at 100 Gbps. The remaining industry solutions are for carrier-grade equipment manufacturers, with costly line cards having multiples of 10-Gbps ports, or 100-Gbps ports such as CFP modules that interface to costly ASICs and related circuitry. All of the existing solutions vary in configuration based on requirements of the host, motherboard, or carriergrade equipment. The purpose of the innovation is to eliminate data bottlenecks within cluster, grid, and cloud computing systems, and to add several more capabilities while reducing space consumption and cost. Provisions were designed for interoperability with systems used in the NASA HEC (High-End Computing) program. The new acceleration engine consists of state-ofthe- art FPGA (field-programmable gate array) core IP, C, and Verilog code; novel communication protocol; and extensions to the Globus structure. The engine provides the functions of network acceleration, encryption, compression, packet-ordering, and security added to Globus grid or for cloud data transfer. This system is scalable in nX10-Gbps increments through 100-Gbps f-d. It can be interfaced to industry-standard system-side or network-side devices or core IP in increments of 10 GigE, scaling to provide IEEE 40/100 GigE compliance.

Awrach, James↗

NASA NTRSDate not supplied

A Distributed Simulation-to-Flight Framework to Support Investigating Trust/Trustworthiness in Multi-Agent Systems

As autonomous systems continue to grow both in use and complexity, the necessity for robust and extensible simulation-to-flight frameworks is paramount for establishing an effective architecture for autonomous systems. Hardware test flights are time-consuming and cost prohibitive during early system design and development. Simulation environments can be useful tools to accelerate algorithm development and testing. However, transitions from simulation to flight (sim-to-flight) can be challenging, unless systems are designed with this transition in mind and with the necessary capabilities built into the architecture and framework. One of the objectives of Autonomy Teaming and TRAjectories for Complex Trusted Operational Reliability (ATTRACTOR) was to design and develop a distributed mixed-reality simulation environment to begin establishing a basis for certification of autonomous systems via research into trust and trustworthiness. ATTRACTOR’s objective was to construct computational concepts of trustworthiness and justifiable trust in multi-agent autonomous teams, to inform future certification of safety-critical and time-critical autonomous systems in aviation. In this paper, we present an autonomous systems architecture and development framework paired with a persistent distributed modeling and simulation (ModSim) environment for test and evaluation of autonomous systems. They were designed under ATTRACTOR in order to measure and establish trustworthiness and trust in single-and multi-agent human-machine systems whether these machines are fixed-wing general aviation, rotary-wing Unmanned Aerial Vehicles (UAVs), ground rovers, or even spacecraft. The Autonomous Entity Operational Network (AEON) framework enables autonomous system development with an easily extensible collection of libraries and plug-n-play nodes facilitated by the Data Distribution Service (DDS) communication protocol standard. The Baseline Environment for Autonomous Modeling (BEAM) simulation environment is a distributed mixed-reality Unity™-based environment built around the same DDS communication paradigm allowing for easy integration with AEON-based autonomous applications, enabling sim-to-flight with minimal configuration changes. Using AEON and BEAM, source code that runs in simulation ports directly to hardware and has successfully flown in the National Airspace System (NAS) at NASA LaRC many times over the lifetime of ATTRACTOR.

Benjamin N Kelley↗

DOE OSTI2014

Identification of Leakage Spectra from Neutron Activation in Glass/Cherenkov Detectors - Paper 96

Oak Ridge National Laboratory has developed a new detector system concept that can be deployed in major US cities to identify the leakage spectrum of a nuclear weapon detonation. The detector is based on a small piece of glass that has been doped with an element that has a high activation cross section and creates a radioactive activation product with a reasonable length half-life. The decay of the activation product(s) after exposure creates Cherenkov light which can propagate to a photomultiplier and can be turned into a count-rate signal. The signal from each glass in each detector in a city can be individually analyzed to determine the amount of activation products produced in the initial exposure. Several activation products can be determined in a single glass if the half-lives are not the same. With a known source location and a detailed 3D model of a city, neutron transport simulations can be made by using a library of known sources to predict the activation amounts each source would have made in the glass detectors. A simple comparison of the measured activation amounts and the predicted activation amounts can identify the source spectrum contained in the library that is the best match. Choosing dopants with a large range in the threshold energy for the activation reactions can help to differentiate the spectra in the library. The method of matching the measured activation amounts to the predicted activation amounts to identify the source spectrum is similar to the analysis used for the passive Activation Foil Integrated Detector System (AFIDS), also developed at Oak Ridge National Laboratory. In AFIDS, wires or foils of known mass and isotopic composition are deployed before and then collected after exposure. Counting gammas in a nearby laboratory determines the activation amounts. The glass/Cherenkov system is active - it uses a battery-powered detector to count flashes of Cherenkov light and to communicate its count rates to a remote location for further analysis. Work has been performed in several areas, including glass making, automated detection and communication systems and software tools for analysis of the signal and source spectrum identification. Bell and Boatner have developed phosphate glasses that incorporate elements with high capture cross sections, and Hayward has simulated the response with Geant4 and measured the response with isotopic gamma sources. This paper will focus on the software tools for determining the activation amounts from the Cherenkov count-rate signal and finding the best matching source spectrum. A test problem in an urban environment is used to demonstrate the potential of a spectrum identification system using neutron activation. The analysis methods developed to identify the neutron leakage spectra from Cherenkov light given off by neutron activation in doped glasses work well. The calculation used to unfold the count-rate information into the number of actual activation products uses robust algorithms that can also compute associated uncertainties. These uncertainties and the known uncertainties of the glass tube material compositions are incorporated into the matching analysis to determine which of the source spectra in the library best matches the measured activation data. Any measurement method used to identify a neutron source spectrum relies at some point on a comparison against known sources; no identification method is definitive. Detection systems measure some physical aspect of the source, not its serial number. Many systems measure the physical aspect to determine that the source has some property, and then leave it to experts to determine which potential sources share that property. The analysis system presented here incorporates the comparison into the analysis itself. The statistical tests show which of the known library sources match the measured data the best and whether that match is a good match. If the best match still does not fit the measured data well (a very high χ{sup 2} value), that indicates the true source is not one of the sources in the library. This is still valuable information for decision makers. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2014

Biomaterials Out of Thin Air: In Situ, On-Demand Printing of Advanced Biocomposites: A New Materials Design and Production Technique Using 3D-Printed Arrays of Bioengineered Cells

We have completed the proof of concept described in our Phase I proposal, a two-material array of nonstructural proteins. We created an implementation of each step in our technology concept and demonstrated its critical functionality. The biological chassis and printing hardware we created as part of this work can be re-used for future work by inserting a material coding region upstream of the fluorescent tag. Overall, we showed that our technology concept is sound. The mission benefit analyses, as described in our Phase I proposal, are complete and contained in this report. These calculations show that our technology can save hundreds of kilograms of upmass for a potential planetary human habit construction mission: the mass per habitat module can be reduced by approximately one third if the biomaterials are manufactured on Earth and included in the mission upmass, and the full 240 kg per module can be saved if the materials are derived entirely from in situ resources. Mass savings between these two extremes is expected for an actual mission, depending on the level of in situ resource extraction technology. We have shown that continued advancement of this technology concept for use in a space mission environment is justified. Our survey of future development pathways proved extremely informative in light of the lessons learned from our proof of concept work and mission scenario analyses. For example, we were able for the first time to distinguish between the levels of functionality provided by production of structural proteins, other polymers such as polysaccharides, and true organic-inorganic composites such as bone and mineralized shell. This new information represents a significant advance in formulating specific applications, and key enabling technologies, for our proposed concept. We surveyed potential collaborations with other projects and synergies with enabling technologies that are developing. We have received requests for collaboration from other institutions, including labs at Stanford University and Drexel University. We have also received visits from industry, including Organovo, a tissue engineering company, and Autodesk, a major 3D and materials design software company. Finally, we have been in touch with the team behind the 2013 NIAC Phase ll 'Super Ball Bot-Structures for Planetary Landing and Exploration' and are planning to develop our biomaterial printing technology with the goal of enabling tensegrity-based rovers such as theirs to use lighter, more robust materials. A smooth transition from TRL 2 to TRL 3 assumes that the implementations of the technology concept which demonstrate critical functionality are also pathways for future development; while this is the case for most hardware or software projects, the multidisciplinary nature of our project, particularly the biological aspect of it, means that this is not always true. For example, as part of this work we showed that although there are large number of known genetic parts that correspond to non-structural materials, this is not true for sequences for structural organic proteins, let alone biominerals. These realizations allowed us to further subdivide our concept into more detailed development areas, some of which are clearly established at TRL 3, others of which were newly identified sub-technologies moved from TRL 1 to TRL 2. Similarly, although a single feasibility /benefit analysis is sufficient for advancement from TRL 2 to TRL 3, not all potential benefits to a technology concept as broad in scope as ours are apparent at TRL 2. Both our future pathways survey and our proof of concept work highlighted that the true mass savings potential of our technology concept cannot be quantified without modification of existing materials modelling tools to take into account the possibility of positional materials properties customization. Therefore, we have simultaneously both advanced one potential set of applications of our technology concept from TRL 2 to TRL 3 and also identified a previously unknown set of applications and advanced it from TRL 1 to TRL 2. Overall, we have moved the original formulation of our concept forward from TRL 2 to TRL 3, and the expanded formulation of it presented in this document has been advanced from a combination of TRL 1 and early 1RL 2 to an overall late TRL 2. We have also identified the key areas necessary for both short-term and long-term advancement, and made recommendations for specific future work in the most promising directions. With future work on a 1-2 year timeframe to continue advancement to overall TRL 3, we will be well positioned to begin work on a specific space mission technology insertion path.

Biology↗

DOE OSTI2025

Develop a new integrated macro→micro←nano (MMN) multiscale modeling framework to optimize high strength aluminum alloys and processes for vehicle light-weighting

Bending tests provide a means to study plane strain fracture performance of 6000 series aluminum alloys. Metrics from bending tests have been correlated with self-pierce riveting (SPR) performance of a high strength AA6111 automotive aluminum alloy in previous works. Using the ORNL HPC resources, this project developed an innovative macro→micro←nano (MMN) multiscale microstructure-based finite element (FE) code to further understanding of the relationship between microstructure and fracture properties of high-strength 6000-series alloys. This work started with microstructural characterization in both mesoscale and nanoscale and bending performance characterization of AA6111 HS2-T6 alloy at Ford, the MMN framework was applied to this alloy to simulate 3-point VDA bending. From the results of the macro-modeling of 3-point VDA bending, the critical region of fracture was identified, and the region geometry was used to construct the micro-model. The fracture criterion of micron-scale precipitates and aluminum matrix which contains submicron and nano particles (AL-SMP-NP) in the micro-model was calibrated and validated by comparing simulated and measured bending results. With the AL-SMP-NP fracture strain obtained, the fracture strain of Al-matrix containing nano particles (ALNP) will similarly be determined by a submicron scale-model using an edge-constrained FE modeling approach developed by Hu et al. With the ALNP fracture strain obtained, the fracture strain of Al-matrix containing no particles will similarly be determined by a nano scale-model using an edge-constrained FE modeling approach. After the MMN framework is built and fracture criterion calibrated, nano-model FE simulations with virtual microstructures was performed to obtain a reduced order model (ROM) of the fracture criterion of the ALNP as a function of volume fraction, size, and distribution of the nanoparticle. This nano→submicron→micro modeling part allows exploration of the influence of different material nanostructures from different process conditions on the bending properties within the multiscale bending simulation framework and the ROM of material bendability as a function of nanoparticle size and shape was established. This obtained reduced order model (ROM) could help guide the design and selection of materials to improve existing SPR process models that could replace trial-and-error rivet/die selection and help to design new rivet/die combinations capable of robustly joining new higher strength 6000 5 series alloys in automotive body structures. This would enable lightweighting of Ford vehicles leading to greater fuel efficiency and reduce manufacturing time and energy.

36 MATERIALS SCIENCE↗

DOE OSTI2022

kynema-fmb [SWR-23-07]

Kynema-FMB (FKA: Kynema) is an open-source performance portable flexible multibody (FMB) dynamics solver designed for time-domain simulations. While originally tailored for wind turbine structural dynamics, the formulation and implementation are those of a general flexible-multidbody dynamics solver that can readily be applied to a wide range of systems. Kynema was designed with a narrow focus, namely to provide a lightweight, fast, accurate FMD solver for coupling to computational-fluid-dynamics (CFD) codes, especially the CFD codes in the Kynema suite, for fluid-structure-interaction (FSI) simulations. Kynema-FMB is equipped to model systems that can be represented as a collection of beams and rigid bodies that are connected through constraints. Degrees of freedom are defined in the inertial/global frame of reference and include displacements and rotations (formally as rotation matrices, but stored as quaternions). The underlying formulation is built on a Lie-group time integrator designed for index-3 differential-algebraic equations, which is second-order accurate in time (Bruls et al., 2012). Beam models are based on geometrically exact beam theory and are discretized as high-order spectral finite elements similar to those in BeamDyn (Wang et al., 2017). The governing equations for a FMD system like a wind turbine constitute a highly nonlinear system of constrained partial-differential equations. Kynema-FMB uses analytical Jacobians in the nonlinear-system solves in each time step. Linear systems use sparse storage and several third-party sparse-linear-system solvers are enabled. Ill conditioning of linear systems is mitigated with preconditioning described in Bottasso et al, 2008. Kynema-FMB is integrated with a simple open-source controller (ROSCO). There is an application programming interface (API) for coupling to geometry-resolved CFD (like that in Sharma et al., 2023) and actuator-force CFD (like that in Kuhn et al., 2025). In the latter, for actuator-line models, Kynema-FMB includes an internal blade-element solver that depends on user-provided lookup tables for coefficients of lift and drag, i.e., aerodynamic polars. Kynema-FMB is written in C++ and leverages Kokkos and Kokkos-Kernels (KokkosEcosystem) as its performance portability layer enabling simulations on both CPU and GPU systems. The repository is equipped with extensive automated testing at the unit and regression/system levels. The following describes the high-level development objectives conceived for Kynema: *Kynema will follow modern software development best practices, including test-driven development (TDD), version control, hierarchical automated testing, and continuous integration (CI) for a robust development environment. *The core data structures are memory efficient and enable vectorization and parallelization at multiple levels. *Data structures are data-oriented to exploit methods for accelerated computing including high utilization of chip resources (e.g., single instruction multiple data (SIMD) instruction sets) and parallelization using GP-GPUs. *The computational algorithms incorporate robust open-source libraries for mathematical operations, resource allocation, and data management. *The API design considers multiple stakeholder needs and ensure integration with existing and future ecosystems for data science, machine learning, and AI. *Kynema-FMB is written in modern C++ and leverages Kokkos as its performance-portability library with inspiration from the kynema stack.

Sprague, MichaelA.↗

DOE OSTI2025

A future of inertial confinement fusion without laser-plasma instabilities

From the beginning of inertial confinement fusion (ICF) research, laser-plasma instabilities excited by narrowband lasers have limited the hydrodynamic design space of all laser-based approaches to inertial fusion energy (IFE). With advances in broadband laser technologies, the next generation of ICF drivers will likely have large bandwidth that is engineered to mitigate laser-plasma instabilities, thereby expanding the hydrodynamic design space to include both robust high yields (>200−MJ) with large-energy laser systems (>4 MJ) and high gains (>10) with moderate-energy laser facilities (<2 MJ). State-of-the-art simulations indicate that laser bandwidths of a few percent are required to mitigate instabilities for IFE-relevant conditions. To test these models and demonstrate that high-bandwidth lasers mitigate laser-plasma instabilities, the Fourth-generation Laser for Ultrabroadband eXperiments will be used with the OMEGA Laser System. The goal is to provide the community with the confidence to invest in a multiple-beam high-bandwidth laser facility that will demonstrate the necessary ablation pressures for robust direct-drive ignition without detrimental levels of hot electrons that degrade the implosion performance. It is important to recognize that the highest performing ICF implosions will likely never be completely LPI free because of the significant advantages to maximizing the laser intensity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

DYNAMICS OF CIRCUMSTELLAR DISKS. III. THE CASE OF GG Tau A

We present two-dimensional hydrodynamic simulations using the Smoothed Particle Hydrodynamic code, VINE, to model a self-gravitating binary system. We model configurations in which a circumbinary torus+disk surrounds a pair of stars in orbit around each other and a circumstellar disk surrounds each star, similar to that observed for the GG Tau A system. We assume that the disks cool as blackbodies, using rates determined independently at each location in the disk by the time dependent temperature of the photosphere there. We assume heating due to hydrodynamical processes and to radiation from the two stars, using rates approximated from a measure of the radiation intercepted by the disk at its photosphere. We simulate a suite of systems configured with semimajor axes of either a = 62 AU (“wide”) or a = 32 AU (“close”), and with assumed orbital eccentricity of either e = 0 or e = 0.3. Each simulation follows the evolution for ∼6500–7500 yr, corresponding to about three orbits of the torus around the center of mass. Our simulations show that strong, sharply defined spiral structures are generated from the stirring action of the binary and that, in some cases, these structures fragment into 1–2 massive clumps. The torus quickly fragments into several dozen such fragments in configurations in which either the binary is replaced by a single star of equal mass, or radiative heating is neglected. The spiral structures extend inwards to the circumstellar environment as large scale material streams for which most material is found on trajectories that return it to the torus on a timescale of 1–200 yr, with only a small fraction accreting into the circumstellar environment. The spiral structures also propagate outwards through the torus, generating net outwards mass flow, and eventually losing coherence at large distances from the stars. The torus becomes significantly eccentric in shape over most of its evolution. In all configurations, accretion onto the stars occurs at a steady rate of a few ×10{sup −8} M {sub ⊙} yr{sup −1}, with the net result that, without replenishment, the disk lifetimes would be shorter than ∼10{sup 4} yr. Our simulations show that only wide orbit configurations are able to retain circumstellar disks, by virtue of accretion driven from the robust material streams generated in wide configurations, which are very weak in close configurations. In wide, eccentric orbit configurations, accretion is episodic and occurs preferentially onto the secondary, with rates strongly peaked near the binary periapse. Based on our results, we conclude that the GG Tau A torus is strongly self gravitating and that a major contribution to its thermal energy input is the shock dissipation associated with spiral structures generated both by self gravitating disturbances and by the stirring action of the binary. We interpret the sharply defined features observed in the torus as manifestations of such spiral structures. We interpret the low density disk surrounding it as an excretion disk created by the outward mass flux generated by the spiral arms as they propagate outwards. Typical eccentricities calculated for the shape of the tori modeled in our simulations are large enough to account for the supposed ∼20° mutual inclination between the stellar orbit plane of GG Tau A and its surrounding torus through a degeneracy between the interpretation of inclination of the torus and its eccentricity. We therefore interpret the observations in favor of a coplanar system with an eccentric torus. Because accretion onto the disks occurs at rates sufficient to sustain them only in wide orbit configurations, we conclude that the gas currently resident in the circumstellar disks of the GG Tau A system has been accreted from the torus within the past few thousand years. Although circumstellar disks will persist over time spans long enough to permit planet formation, the overall environment remains unfavorable due to high temperatures and other conditions. Given the presence of circumstellar disks, robust accretion streams, and our interpretation of the GG Tau A stellar orbit plane as coplanar with the torus surrounding it, we conclude that the GG Tau A system is in an eccentric, a ∼ 62 AU orbit, resolving questions in the literature regarding its orbit parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Data for: Patel et al. Carbon flux estimates are sensitive to data source: A comparison of field and lab temperature sensitivity data

This dataset contains data and code used for the paper "Carbon flux estimates are sensitive to data source: A comparison of field and lab temperature sensitivity data" [DOI COMING SOON]A large literature exists on mechanisms driving soil production of the greenhouse gases CO2 and CH4. Measurements of these gases’ fluxes are often performed using closed-chamber incubations in the laboratory or in situ, i.e., in the field. Although it is common knowledge that measurements obtained through field studies vs. laboratory incubations can diverge because of the vastly different conditions of these environments, few studies have systematically examined these patterns. It is crucial to understand the magnitude and reasons for any differences, as these data are used to parametrize and benchmark ecosystem- to global-scale models, which are then susceptible to the biases of the source data. Here, we specifically examine how greenhouse gas measurements may be influenced by whether the measurement/incubation was conducted in the field vs. laboratory, focusing on CO2 and CH4 measurements. We use Q10 of greenhouse gas flux (temperature sensitivity) for our analyses, because of the ubiquity of this metric in biological and Earth system sciences and its importance to many modeling frameworks. We predicted that laboratory measurements would be less variable, but also less representative of true field conditions. However, there was greater variability in the Q10 values calculated from lab-based measurements of CO2 fluxes, because lab experiments explore extremes rarely seen in situ, and reflect the physical and chemical disturbances occurring during sampling, transport, and incubation. Overall, respiration Q10 values were significantly greater in laboratory incubations (mean = 4.19) than field measurements (mean = 3.05), with strong influences of incubation temperature and climate region/biome. However, this was in part because field measurements typically represent total respiration (Rs), whereas lab incubations typically represent heterotrophic respiration (Rh), making direct comparisons difficult to interpret. Focusing only on Rh-derived Q10, these values showed almost identical distributions across laboratory (n = 1110) and field (n = 581) experiments, providing strong support for using the former as an experimental proxy for the latter, although we caution that geographic biases in the extant data make this conclusion tentative. Due to a smaller sample size of CH4 Q10 data, we were unable to perform a comparable robust analysis, but we expect similar interactions with soil temperature, moisture, and environmental/climatic variables. Our results here suggest the need for more concerted efforts to document and standardize these data, including sample and site metadata. This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv format, which can be accessed and processed using MS Excel or R. This archive can also be accessed on GitHub at https://github.com/kaizadp/field_lab_q10 (DOI: 10.5281/zenodo.7106554).

54 ENVIRONMENTAL SCIENCES↗