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DOE OSTI2021

DOE SNF Packaging Demonstration Project: Worktable and Canister Loading Sleeve Design [Slides]

This presentation is a briefing for summer interns and others outside the project, to give them a summary of ongoing design activities. The DOE SNF Packaging Demonstration Project is an effort to develop and demonstrate the designs, technology, processes, and regulatory framework for packaging DOE-managed spent nuclear fuel (SNF) for road ready dry storage (RRDS). The project is to remotely load and seal two types of DOE-managed SNF from the CPP-603 facility into DOE Standard Canisters, place the sealed DOE Standard Canisters into commercial vendor over-canisters (equivalent to commercial MPCs), seal and place the over-canisters into commercial vendor storage overpacks, and place the storage system (over-canister and storage overpack) onto the CPP-2707 cask pad.

42 ENGINEERING↗
DOE OSTI2022

Code of Record: DOE Standard Canister (DOESC)

The United States Department of Energy (DOE) Spent Nuclear Fuel (SNF) Packaging Demonstration seeks to develop and demonstrate the designs, technology, processes, and regulatory framework for packaging DOE SNF for road-ready dry storage (RRDS); and establish the processes that will be used in a future production facility. The Packaging Demonstration will utilize the DOE Standard Canister (DOESC) for packaging select DOE-managed SNF types for interim storage, transportation and disposal as part of RRDS. Placing DOE-managed SNF into RRDS is part of the strategic framework for SNF on the Idaho National Laboratory (INL) site. To comply with DOE, INL and Nuclear Regulatory Commission (NRC) requirements, this Code of Record establishes the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code (BPVC), Section III, Division 3 as the Code that will govern DOESC and internal support structure constructioni, with certain clarifications. This Code of Record establishes a rationale for proceeding without construction certification of the DOESC (i.e., “N-stamping) and the extent to which a Registered Professional Engineer is required for the DOE Spent Fuel Packaging Demonstration. Given the (i) standard industry practice to pursue independent licensure of commercial storage casks and transportation packages by the NRC in lieu of ASME certification and (ii) guidance provided by 10 CFR 830, DOESC construction activities need not be certified (i.e., “stamped”) to the ASME BPVC. However, additional quality assurance requirements will apply as outlined in this Code of Record.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Considerations for Managing DOE Standard Canisters within an Over-canister as Part of an Integrated Waste Management System PPT

To better enable informed decision making regarding the back-end of the nuclear fuel cycle, the Integrated Waste Management Program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring research into a comprehensive integrated waste management system (IWMS) that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). An important aspect of the IWMS is DOE-managed Spent Nuclear Fuel (SNF). DOE and its predecessor agencies have generated, transported, received, stored, and reprocessed SNF at DOE facilities nationwide, and DOE is responsible for managing the SNF currently in its possession. These fuels come from a wide range of reactor types that employ various cladding materials, fuel materials, and enrichments. To enable interim, road-ready dry storage (RRDS) of the wide variety of SNF types found in the DOE inventory, a standardized canister system (i.e., the DOE Standard Canister) was proposed for the packaging demonstration. This robust, welded canister system is designed to confine radionuclides, prevent criticality by precluding content moderation, and satisfy other requirements as part of a larger storage, transportation, and disposal system. While SNF has yet to be loaded into a DOE Standard Canister, DOE Standard Canister designs were included in past storage facility and disposal facility design licensing endeavors. In a renewed effort to evaluate packaging SNF at Idaho National Laboratory (INL) in a RRDS configuration, researchers are planning the RRDS Packaging Demonstration. This demonstration is supplemented by analytical structural, criticality, and material compatibility evaluations that support management of SNF in DOE Standard Canisters, taking advantage of past analysis work to the extent possible. One of the largest differences between the current Packaging Demonstration and past analytical evaluations is the inclusion of an over-canister containing multiple DOE Standard Canisters. For the Packaging Demonstration, DOE Standard Canisters loaded with SNF are planned to be placed in a larger diameter over-canister. The sealed over-canister could then be placed in a storage overpack for onsite storage, or in a transportation overpack for shipment to an offsite storage location or disposal site once one becomes available. This paper examines the relevant considerations and provides a preliminary evaluation of integrating the over-canister configuration into the storage, transportation, and disposal processes of the overall waste management system. For storage and transportation, the over-canister can be considered analogous to a multi-purpose canister (MPC) for commercial SNF. For disposal, the DOE Standard Canisters could be removed from the over-canister and placed in a co-disposal waste package with canisters containing vitrified high-level radioactive waste (HLW) similar to configurations examined previously, or the sealed over-canisters might be capable of direct disposal in a waste package.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Considerations for Managing DOE Standard Canisters within an Over-canister as Part of an Integrated Waste Management System

To better enable informed decision making regarding the back end of the nuclear fuel cycle, the Integrated Waste Management Program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring the research into a comprehensive integrated waste management system (IWMS) that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). An important aspect of the IWMS is DOE-managed SNF. DOE and its predecessor agencies have generated, transported, received, stored, and reprocessed SNF at DOE facilities nationwide, and DOE is responsible for managing the SNF currently in its possession. These fuels come from a wide range of reactor types that employ various cladding materials, fuel materials, and enrichments. To enable interim, road-ready dry storage (RRDS) of the wide variety of SNF types found in the DOE inventory, a standardized canister system (i.e., the DOE Standard Canister) was proposed. This robust, welded canister system is designed to confine radionuclides, prevent criticality by precluding content moderation, and satisfy other requirements as part of a larger storage, transportation, and disposal system. While SNF has yet to be loaded into a DOE Standard Canister, DOE Standard Canister designs were included in past storage facility and disposal facility design licensing endeavors. In a renewed effort to evaluate packaging SNF at Idaho National Laboratory (INL) in a RRDS configuration, researchers are planning the RRDS Packaging Demonstration. This demonstration is supplemented by analytical structural, criticality, and material compatibility evaluations that support management of SNF in DOE Standard Canisters, taking advantage of past analysis work to the extent possible. One of the largest differences between the current Packaging Demonstration and past analytical evaluations is the inclusion of an over-canister containing multiple DOE Standard Canisters. For the Packaging Demonstration, DOE Standard Canisters loaded with SNF are planned to be placed in a larger diameter over-canister. The sealed over-canister could then be placed in a storage overpack for onsite storage, or in a transportation overpack for shipment to an offsite storage location or disposal site once one becomes available. This paper examines the relevant considerations and provides a preliminary evaluation of integrating the over-canister configuration into the storage, transportation, and disposal processes of the overall waste management system. For storage and transportation, the over-canister can be considered analogous to a multi-purpose canister (MPC) for commercial SNF. For disposal, the DOE Standard Canisters could be removed from the over-canister and placed in a co-disposal waste package with canisters containing vitrified HLW similar to configurations examined previously, or the sealed over-canisters might be capable of direct disposal in a waste package.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Criticality Analysis of FSV Spent Nuclear Fuel in the DOE Standard Canister

The U.S. Department of Energy (DOE) is responsible for managing over 300 types of spent nuclear fuel (SNF). To manage this large variety of fuel types, DOE plans to employ standardized canisters for the transportation, long-term storage, and eventual disposal of SNF. Idaho National Laboratory is currently supporting DOE’s SNF Packaging Demonstration Project, in which Fort Saint Vrain (FSV) fuel assemblies will be loaded into a DOE Standard Canister. This paper presents criticality calculations demonstrating that all four or five FSV fuel assemblies loaded into the DOE Standard Canister will remain subcritical in any expected normal or credible abnormal conditions. Previous criticality analyses were performed for one FSV fuel assembly and 12 Peach Bottom Core 2 fuel elements loaded into a DOE Standard Canister. This paper covers the criticality analysis performed for loading both four and five FSV fuel assemblies into a DOE Standard Canister. Various intact and degraded mode configurations were modeled in conducting the criticality calculations. This analysis encompassed three different configurations: (1) a single DOE Standard Canister loaded into a concrete storage overpack, (2) seven DOE Standard Canisters loaded into a concrete storage overpack, and (3) nine DOE Standard Canisters loaded into a concrete storage overpack. The overpack dimensions were varied for each of the three configurations, and transport, storage, and disposal scenarios were analyzed for each configuration. For transport scenarios, a pair of degradation cases was analyzed. In the first case, the fuel compacts became degraded and were removed from the fuel block, then deposited at the bottom of a horizontally placed canister, thereby simulating a drop event. The canister was considered to remain intact. In the second case, the spacing between horizontally placed canisters in a nine-canister overpack was reduced such that the canisters were piled on top of each other, simulating a drop event. For this case, no degradation of the canister internals or fuel was considered. For storage scenarios, the water moderator location in the system was varied to enable identification of the most reactive configurations. Dry and wet conditions were analyzed for the fuel materials, canister, and overpack. For disposal scenarios, two degradation cases were analyzed. In the first, the stainless-steel internals of the canister degraded to either hematite or goethite under both dry and wet conditions. In the second case, degraded FSV fuel formed a uranium-water slurry that filled the coolant/void holes. None of the cases presented exceeded the application specific upper subcritical limit.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

MPC solution for optimal load shifting for buildings with ON/OFF staged packaged units: Experimental demonstration, and lessons learned

Small and medium-sized commercial buildings (SMCB) are significant demand response resources, and it is important to develop grid-responsive control algorithms that exploit those resources and create financial benefits for building owners and HVAC service providers. Furthermore, unlike large-sized commercial buildings, there is an opportunity to have universally applicable control solutions for many SMCBs since those buildings have a consistent HVAC system configuration: SMCBs are commonly served by multiple-staged air conditioning units controlled by their own thermostats. Despite the demand response potential and scalability, however, very few control solutions are available for SMCBs. Typical model predictive control (MPC) and heuristic control approaches for cooling load shifting that lower thermostat setpoints before an electric price jump are suitable mainly for large-sized commercial buildings where a continuous capacity modulation is possible, e.g., via dampers in variable air volume terminal units. However, those approaches can cause undesired, high peaks for SMCBs due to the nature of ON/OFF unit staging and narrow thermostat deadbands. This could discourage the use of advanced grid-responsive controls for SMCBs due to the concern of high demand charges, and has to be resolved. This paper presents a MPC solution that overcomes this challenge. It has a hierarchical MPC structure where an upper level MPC is responsible for electrical load shifting in response to an electric price signal while a lower level MPC is responsible for coordinating compressor stages to eliminate unnecessary peaks and follows the setpoints determined by the upper level MPC. In this work, two one-month, comprehensive laboratory tests have been carried out to demonstrate load shifting and cost savings for the algorithm. Interesting trade-offs between energy efficiency and load flexibility were observed and are discussed, and lessons learned for applying MPCs for SMCBs are also presented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Packages of Distributed Energy Technologies Demonstrating Demand Flexibility at Community Scale

The combination of increased electric load growth across all sectors, deferred electrical infrastructure investment, and other factors resulting in variable electric power supply, has created technical challenges to maintaining a resilient and reliable grid. Many federal, regional, and local efforts are in play to modernize the electric grid, including advancing building technologies and distributed energy resources (DERs) that are utilizing smarter controls to become responsive to both occupant and grid needs. This report reviews ten pilot projects demonstrating how groups of buildings combined with behind-the-meter (BTM) DERs such as electric vehicle (EV) charging, battery storage, flexible HVAC and domestic hot water systems, and photovoltaic systems can reliably and cost effectively provide grid services. Each of the ten pilot projects aim to deliver both energy efficiency and demand flexibility (DF) while supporting load growth. The ten demonstration teams are piloting flexible DER packages across diverse communities of residential and commercial buildings to address a variety of regional grid needs. The outcomes of these pilot projects will be used to inform future scaling through utility program development. This paper characterizes the ten teams, showcasing the decision-making process used by each group to develop their packages (Section 2), the grid services they plan to deliver (Section 3), the types of DER packages selected for deployment within building sectors (Section 4) and trends between building sector, DER types, and grid services In order to achieve community scale benefits, the pilot projects must utilize aggregated control mechanisms for coordinating buildings and DERs together. Several types of coordinated control architectures have evolved amongst the teams, influenced by use type, existing market conditions, and integration type. Three coordinated controls architectures have been characterized, highlighting their use cases, benefits, challenges, and tradeoffs in their design. These insights can aid utilities, control vendors, and developers in scaling community-level energy systems (Paul, 2024). Ultimately, the technology packages selected by the ten teams will be coordinated to provide power system services, also known as grid services. Insights from these demonstrations will be useful for grid operators, regulators, aggregators and other stakeholders as they look to deploy demand flexible resources as grid services in the future. The grid services that each team is targeting for demonstration are described in Section 3 and Section 4. Methods for evaluating the grid services have been described in the paper Metrics for Evaluating Grid Service Provision from Communities of Grid-interactive and Efficient Buildings and other DER (MacDonald, 2023). To identify technology packages for demonstration, Section 2 shows that project teams used a range of analysis approaches, including building energy modeling, AMI data analysis, cost-benefit frameworks, and utility pilot data. Some teams emphasized technical modeling to quantify grid impacts and demand reduction potential, while others prioritized economic evaluations, stakeholder input, or exploratory pilots to inform deployment decisions. This diversity reflects the need to tailor selection methods to project goals, available data, and organizational context. Section 5 discusses trends between the DER technologies deployed and the grid service provisions from each team. Residential buildings (multifamily and single family) lean towards technologies that enhance energy efficiency (e.g. weatherization upgrades, smart thermostats) and onsite power generation integration (e.g. solar PV). Commercial building demonstrations prioritize technologies that ensure operational reliability (e.g. battery storage) and centralized energy management systems and optimization solutions. Teams that are deploying controllable storage-based technologies are more likely to provide grid services that require a near real-time response. Teams incorporating load shifting technologies like smart thermostats with HEMs are likely to include energy markets participation and customer bill management offerings. Campus demonstrations are adopting diverse sets of DERs to emphasize renewable generation, paired with centralized control. This section also describes technologies that were considered during project planning but ultimately excluded from final deployment. These demonstrations reveal that effective DER package design should be tailored to building type, customer segment, and construction vintage. Multifamily buildings benefit from centralized HVAC upgrades and supervisory controls, while single-family homes are well-suited for individualized technologies like solar, storage, and smart home energy monitors. Commercial and campus settings prioritize EMIS integration and load optimization. New construction enables cost-effective integration of DER-ready infrastructure, whereas retrofits require deployments aligned with owner and tenant value streams. For utility program planners, early coordination with developers and building owners, paired with segmented and modular program offerings, can improve adoption, scalability, and grid impact.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

DOE Packaging Certification Program Engineering Class Demonstration Tests

On Thursday August 11, 2022, a series of explosive demonstration tests were conducted at the Sandia National Laboratories 9920 Test Complex for the 2022 DOE Packaging Certification Program Explosives Engineering class. Class participants included both SNL engineering student interns as well as SNL and LANL staff members. The test series was designed by the class instructor, W. Gary Rivera Org. 6626, and 9920 site test engineer, Marissa Martinez Org. 6648, with help from Michelle Chatter Org 6514 and Luke Gilbert Org 6815.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scalable low-loss cryogenic packaging of quantum memories in CMOS-foundry processed photonic chips

Optically linked solid-state quantum memories such as color centers in diamond are a promising platform for distributed quantum information processing and networking. Photonic integrated circuits (PICs) have emerged as a crucial enabling technology for these systems, integrating quantum memories with efficient electrical and optical interfaces in a compact and scalable platform. Packaging these hybrid chips into deployable modules while maintaining low optical loss and resiliency to temperature cycling is a central challenge to their practical use. We demonstrate a packaging method for PICs using surface grating couplers and angle-polished fiber arrays that is robust to temperature cycling, offers scalable channel count, applies to a wide variety of PIC platforms and wavelengths, and offers pathways to automated high-throughput packaging. Using this method, we show optically and electrically packaged quantum memory modules integrating all required qubit controls on chip, operating at millikelvin temperatures with <3 dB losses achievable from fiber to quantum memory for the TE 0 mode at a wavelength of 737 nm.

Bernson, Robert [Tyndall National Institute, Cork ↗
DOE OSTI2022

A MEMS Gyroscope for Reliable Long Duration Measurement While Drilling at 300°C

The 300°C Microelectromechanical system (MEMS) gyroscope project aims to contribute to DOE’s goal of increased geothermal drilling efficiency by 2025 through the development of a 300°C MEMS gyroscope for Measurement While Drilling (MWD). At the conclusion of the 2-year project, the team will develop a 300°C capable MEMS gyroscope containing GE’s patented Multi-Ring Gyroscope Transducer (MRGT) design, custom Silicon-On-Insulator (SOI) based frontend and feedback control electronics, and with demonstrated functionality and lifetime beyond 1000 hours. The project is divided into two budget periods with Go/No-Go decision at the end of the first budget period. The goal for the first budget period is to establish the feasibility of the MRGT and electronics design for meeting the 300°C performance requirements. The goal for the second budget period is to integrate the MRGT with the SOI-based application specific integrated circuit (ASIC) and demonstrate capability to operate at 300°C for 1000 hours. In Budget Period 1 we met the phase 1 goal. We successfully validated the combined MRG, electronics and packaging capability entitlement to achieving 0.5 degrees azimuth uncertainty while enabling operation at significantly higher temperatures than the state-of-the-art. In Budget Period 2, we successfully completed the integration of the MRGT and ASIC with associated high temperature, high reliability packaging to demonstrate the performance and functionality of the integrated gyroscope across the temperature range from room temperature to at 300°C. Furthermore, the team demonstrated operating life of >1,000 hours at 300°C, thus providing a validation of application-relevant lifetime capability.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

A Statistical Interpolation Code for Ocean Analysis and Forecasting

Abstract We present a data assimilation package for use with ocean circulation models in analysis, forecasting, and system evaluation applications. The basic functionality of the package is centered on a multivariate linear statistical estimation for a given predicted/background ocean state, observations, and error statistics. Novel features of the package include support for multiple covariance models, and the solution of the least squares normal equations either using the covariance matrix or its inverse—the information matrix. The main focus of this paper, however, is on the solution of the analysis equations using the information matrix, which offers several advantages for solving large problems efficiently. Details of the parameterization of the inverse covariance using Markov random fields are provided and its relationship to finite-difference discretizations of diffusion equations are pointed out. The package can assimilate a variety of observation types from both remote sensing and in situ platforms. The performance of the data assimilation methodology implemented in the package is demonstrated with a yearlong global ocean hindcast with a 1/4° ocean model. The code is implemented in modern Fortran, supports distributed memory, shared memory, multicore architectures, and uses climate and forecasts compliant Network Common Data Form for input/output. The package is freely available with an open source license from www.tendral.com/tsis/ .

Srinivasan, Ashwanth↗
DOE OSTI2021

Constitutive Model Development for Aging Polymer Encapsulants (ASC P&EM FY2021 L2 Milestone 7836)

This SAND report fulfills the completion requirements for the ASC Physics and Engineering Modeling Level 2 Milestone 7836 during Fiscal Year 2021. The Sandia Simplified potential energy clock (SPEC) non-linear viscoelastic constitutive model was developed to predict a whole host of polymer glass physical behaviors in order to provide a tool to assess the effects of stress on these materials over their lifecycle. Polymer glasses are used extensively in applications such as electronics packaging, where encapsulants and adhesives can be critical to device performance. In this work, the focus is on assessing the performance of the model in predicting material evolution associated with long-term physical aging, an area that the model has not been fully vetted in. These predictions are key to utilizing models to help demonstrate electronics packaging component reliability over decades long service lives, a task that is very costly and time consuming to execute experimentally. The initiating hypothesis for the work was that a model calibration process can be defined that enables confidence in physical aging predictions under ND relevant environments and timescales without sacrificing other predictive capabilities. To test the hypothesis, an extensive suite of calibration and aging data was assembled from a combination of prior work and collaborating projects (Aging and Lifetimes as well as the DoD Joint Munitions Program) for two mission relevant epoxy encapsulants, 828DGEBA/DEA and 828DGEBA/T403. Multiple model calibration processes were developed and evaluated against the entire set of data for each material. A qualitative assessment of each calibration's ability to predict the wide range of aging responses was key to ranking the calibrations against each other. During this evaluation, predictions that were identified as non-physical, i.e., demonstrated something that was qualitatively different than known material behavior, were heavily weighted against the calibration performance. Thus, unphysical predictions for one aspect of aging response could generate a lower overall rating for a calibration process even if that process generated better quantitative predictions for another aspect of aging response. This insurance that all predictions are qualitatively correct is important to the overall aim of utilizing the model to predict residual stress evolution, which will depend on the interplay amongst the different material aging responses. The DSC-focused calibration procedure generated the best all-around aging predictions for both materials, demonstrating material models that can qualitatively predict the whole host of different physical aging responses that have been measured. This step forward in predictive capability comes from an unanticipated source, utilization of calorimetry measurements to specify model parameters. The DSC-focused calibration technique performed better than compression-focused techniques that more heavily weigh measurements more closely related to the structural responses to be predicted. Indeed, the DSC-focused calibration procedure was only possible due to recent incorporation of the enthalpy and heat capacity features into SPEC that was newly verified during this L2 milestone. Fundamentally similar aspects of the two material model calibrations as well as parametric studies to assess sensitives of the aging predictions are discussed within the report. A perspective on the next steps to the overall goal of residual stress evolution predictions under stockpile conditions closes the report.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Benders Decomposition Using Graph Modeling and Multi-Parametric Programming

Benders decomposition is a widely used method for solving large and structured optimization problems, but its performance is affected by the repeated solution of subproblems. We propose a flexible and modular algorithmic framework for accelerating Benders decomposition. Specifically, we express the problem structure by using a graph-theoretic modeling abstraction in which nodes represent optimization subproblems and edges represent connectivity between subproblems. A key innovation of our approach is that we embed multiparametric programming (mp) surrogates for node subproblems, which maps the exact analytical map of the subproblem solution space. The use of mp surrogates allows us to replace subproblem solves with fast look-ups and function evaluations for primal and dual variables during the iterative Benders process. We formally show the equivalence between classical Benders cuts and those derived from the mp solution. We implement our framework in the open-source PlasmoBenders.jl software package. To demonstrate the capabilities of the proposed framework, we apply it to a two-stage stochastic programming problem, which aims to make optimal capacity expansion decisions under market uncertainty. We evaluate both single-cut and multicut variants of Benders decomposition and show that the use of mp surrogates achieves substantial speedups in subproblem solve time, while preserving the convergence guarantees of Benders decomposition. We highlight advantages in solution analysis and interpretability that is enabled by mp critical region tracking; specifically, we show that these reveal how decisions evolve geometrically across the Benders search. Our results aim to demonstrate that combining surrogate modeling with graph modeling offers a promising and extensible foundation for structure-exploiting decomposition. In addition, by decomposing the problem into more tractable subproblems, the proposed approach also aims to overcome scalability issues of mp. Finally, the use of mp surrogates provides a unifying and modular optimization framework that enables the representation of heterogeneous node subproblems as modeling objects with a homogeneous structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Bond order predictions using deep neural networks

Machine learning is an extremely powerful tool for the modern theoretical chemist since it provides a method for bypassing costly algorithms for solving the Schrödinger equation. Already, it has proven able to infer molecular and atomic properties such as charges, enthalpies, dipoles, excited state energies, and others. Most of these machine learning algorithms proceed by inferring properties of individual atoms, even breaking down total molecular energy into individual atomic contributions. In this paper, we introduce a modified version of the Hierarchically Interacting Particle Neural Network (HIP-NN) capable of making predictions on the bonds between atoms rather than on the atoms themselves. We train the modified HIP-NN to infer bond orders for a large number of small organic molecules as computed via the Natural Bond Orbital package. We demonstrate that the trained model is extensible to molecules much larger than those in the training set by studying its performance on the COMP6 dataset. This method has applications in cheminformatics and force field parameterization and opens a promising future for machine learning models to predict other quantities that are defined between atoms such as density matrix elements, Hamiltonian parameters, and molecular reactivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Particle transport constraints via Bayesian spectral fitting of multiple atomic lines

Optimized operation of fusion devices demands detailed understanding of plasma transport, a problem that must be addressed with advances in both measurement and data analysis techniques. In this work, we adopt Bayesian inference methods to determine experimental particle transport, leveraging opportunities from high-resolution He-like ion spectra in a tokamak plasma. The Bayesian spectral fitting code is used to analyze resonance (w), forbidden (z), intercombination (x, y), and satellite (k, j) lines of He-like Ca following laser blow-off injections on Alcator C-Mod. This offers powerful transport constraints since these lines depend differently on electron temperature and density, but also differ in their relation to Li-like, He-like, and H-like ion densities, often the dominant Ca charge states over most of the C-Mod plasma radius. Using synthetic diagnostics based on the AURORA package, we demonstrate improved effectiveness of impurity transport inferences when spectroscopic data from a progressively larger number of lines are included.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

TomocuPy – efficient GPU-based tomographic reconstruction with asynchronous data processing

Fast 3D data analysis and steering of a tomographic experiment by changing environmental conditions or acquisition parameters require fast, close to real-time, 3D reconstruction of large data volumes. Here a performance-optimized TomocuPy package is presented as a GPU alternative to the commonly used central processing unit (CPU) based TomoPy package for tomographic reconstruction. TomocuPy utilizes modern hardware capabilities to organize a 3D asynchronous reconstruction involving parallel read/write operations with storage drives, CPU–GPU data transfers, and GPU computations. In the asynchronous reconstruction, all the operations are timely overlapped to almost fully hide all data management time. Since most cameras work with less than 16-bit digital output, the memory usage and processing speed are furthermore optimized by using 16-bit floating-point arithmetic. As a result, 3D reconstruction with TomocuPy became 20–30 times faster than its multi-threaded CPU equivalent. Full reconstruction (including read/write operations and methods initialization) of a 2048 3 tomographic volume takes less than 7 s on a single Nvidia Tesla A100 and PCIe 4.0 NVMe SSD, and scales almost linearly increasing the data size. To simplify operation at synchrotron beamlines, TomocuPy provides an easy-to-use command-line interface. Efficacy of the package was demonstrated during a tomographic experiment on gas-hydrate formation in porous samples, where a steering option was implemented as a lens-changing mechanism for zooming to regions of interest.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Three dimensions, two microscopes, one code: Automatic differentiation for x-ray nanotomography beyond the depth of focus limit

Conventional tomographic reconstruction algorithms assume that one has obtained pure projection images, involving no within-specimen diffraction effects nor multiple scattering. Advances in x-ray nanotomography are leading toward the violation of these assumptions, by combining the high penetration power of x-rays, which enables thick specimens to be imaged, with improved spatial resolution that decreases the depth of focus of the imaging system. We describe a reconstruction method where multiple scattering and diffraction effects in thick samples are modeled by multislice propagation and the 3D object function is retrieved through iterative optimization. We show that the same proposed method works for both full-field microscopy and for coherent scanning techniques like ptychography. Our implementation uses the optimization toolbox and the automatic differentiation capability of the open-source deep learning package TensorFlow, demonstrating a straightforward way to solve optimization problems in computational imaging with flexibility and portability.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗