Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “algorithm development”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Hierarchical Optimal Power Flow with Improved Gradient Evaluation

Existing algorithms to solve alternating-current optimal power flow (AC-OPF) often exploit linear approximations to simplify system models and accelerate computations. In this paper, we improve a recent hierarchical OPF algorithm, which rested on primal-dual gradients evaluated in a linearized distribution power flow model. Specifically, we identify a risk of voltage violation arising from the model linearization, and propose a more accurate gradient evaluation method to eliminate that risk. We further develop a hierarchical primal-dual algorithm to solve OPF based on the proposed gradient evaluation method. Numerical results on IEEE networks show that our algorithm can enhance voltage safety with satisfactory computational efficiency.

distributed algorithm↗
DOE OSTI2024

CG-Kit: Code Generation Toolkit for performant and maintainable variants of source code applied to Flash-X hydrodynamics simulations

CG-Kit is a new Code Generation tool-Kit that we have developed as a part of the solution for portability and maintainability for multiphysics computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of high-performance computing platforms and the algorithmic complexities of a particular large-scale multiphysics application: Flash-X. To efficiently use computing resources on a heterogeneous node, an application must have a map of computation to resources and a mechanism to move the data and computation to the resources according to the map. Most existing performance portability solutions are focussed on abstracting the expression of computations so that a unified source code can be specialized to run on different resources. However, such an approach is insufficient for a code like Flash-X, which has a multitude of code components that can be assembled in various permutations and combinations to form different instances of applications. Similar challenges apply to any code that has composability, where a single specified way of apportioning work among devices may not be optimal. Additionally, use cases arise where the optimal control flow of computation may differ for different devices while the underlying numerics remain identical. This combination leads to unique challenges including handling an existing large code base in Fortran and/or C/C++, subdivision of code into a great variety of units supporting a wide range of physics and numerical methods, different parallelization techniques for distributed and shared memory systems and accelerator devices, and heterogeneity of computing platforms requiring coexisting variants of parallel algorithms. All of these challenges demand that scientific software developers apply existing knowledge about domain applications, algorithms, and computing platforms to determine custom abstractions and granularity for code generation. There is a critical lack of tools to tackle those problems. CG-Kit is designed to fill this gap by providing a user with the ability to express their desired control flow and computation-to-resource map in the form a pseudocode-like recipe. It consists of standalone tools that can be combined into highly specific and, we argue, highly effective portability and maintainability toolchains. Here we present the design of our new tools: parametrized source trees, control flow graphs, and recipes. The tools are implemented in Python. They are agnostic to the programming language of the source code targeted for code generation. In conclusion, we demonstrate the capabilities of the toolkit with two examples, first, multithreaded variants of the basic AXPY operation, and second, variants of parallel algorithms within a hydrodynamics solver, called Spark, from Flash-X that operates on block-structured adaptive meshes.

Algorithmic portability↗
DOE OSTI2023

Massively-parallel Lagrangian particle code and applications

Massively-parallel, distributed-memory algorithms for the Lagrangian particle hydrodynamic method (Samulyak et al., 2018) have been developed, verified, and implemented. The key component of parallel algorithms is a particle management module that includes a parallel construction of octree databases, dynamic adaptation and refinement of octrees, and particle migration between parallel subdomains. The particle management module is based on the p4est (parallel forest of k-trees) library. The massively-parallel Lagrangian particle code has been applied to a variety of fundamental science and applied problems. A summary of Lagrangian particle code applications to the injection of impurities into thermonuclear fusion devices and to the simulation of supersonic hydrogen jets in support of laser-plasma wakefield acceleration research has also been presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

SMC 2021 : Analyzing Resource Utilization and User Behavior on Titan Supercomputer

Resource utilization statistics of submitted jobs on a supercomputer can help us understand how users from various scientific domains use HPC platforms and better design a job scheduler. We explore to generate insight regarding workload distribution and usage pattern domains from job scheduler trace, GPU failure information, and project-specific information collected from Titan supercomputer. Furthermore, we want to know how the scheduler performance varies over time and how the users' scheduling behavior changes following a system failure. These observations have the potential to provide valuable insight, which is helpful to prepare for system failures. These practices will help us develop and apply novel machine learning algorithms in understanding system behavior, requirement, and better scheduling of HPC systems. There are two datasets, RUR and GPU. RUR: This dataset is the job scheduler traces collected from the Titan supercomputerfrom 01/01/2015 to 07/31/2019 (2015.csv - 2019.csv). These were collected usingResource Utilization Report (RUR), a Cray-developed resource-usage data collectionand reporting system. It contains the usage information of its critical resources (CPU,Memory, GPU, and I/O) of each running job on Titan during that period [2]. ProjectAreas: Every job is associated with a project ID. TheProjectAreas.csvdatasetprovides a mapping of the project ID to its domain science. GPU: There have been some hardware-related issues in the GPUs in Titan that caused some GPUs to fail, sometimes irrecoverably during some job runs. This dataset provides information regarding these failures during the execution of the submitted jobs. GPUs on Titan are uniquely identified by a serial number (SN), and they are installed in a location. A GPU can be installed in a location, then removed from that location following a failure, and then re-installed in a different location after fixing the problem. If the failure can't be recovered, the GPU might be removed entirely from Titan. There are two prominent types of failures that resulted in the removal of GPUs from Titan: Double Bit Error (DBE) and Out of the Bus (OTB). The dataset (gc_full.csv) has the following fields: 1. SN : Serial number of a GPU 2. location : The location where it is installed 3. insert : The time when it was inserted into that location 4. remove : The time when it was removed from that location 5. duration : Amount of time the GPU spent in this location 6. out : If the device was taken out entirely w/o a re-installment into a new location. 7. event : If the GPU was taken out entirely, the reason for its removal. To learn more about this dataset, please refer to the git repositoryhttps://github.com/olcf/TitanGPULifeand the related publication [1]. References [1] George Ostrouchov, Don Maxwell, Rizwan A Ashraf, Christian Engelmann, MallikarjunShankar, and James H Rogers. Gpu lifetimes on titan supercomputer: Survival analysisand reliability. InSC20: International Conference for High Performance Computing,Networking, Storage and Analysis, pages 1-14. IEEE, 2020. [2] Feiyi Wang, Sarp Oral, Satyabrata Sen, and Neena Imam. Learning from five-yearresource-utilization data of titan system. In2019 IEEE International Conference onCluster Computing (CLUSTER), pages 1-6. IEEE, 2019.

42 ENGINEERING↗
DOE OSTI2023

Highly-scalable GPU-accelerated compressible reacting flow solver for modeling high-speed flows

Emerging supercomputing systems utilize a combination of central processing units (CPUs) and graphics processing units (GPUs) in an effort to reach exascale capabilities while minimizing the energy footprint of operating such systems. Such heterogeneous machines introduce new challenges for fluids solvers because the hardware architecture and operation of a GPU are fundamentally different from conventional CPUs. In this work, a general approach for efficient implementation of finite-volume based reacting flow solvers on such heterogeneous systems is presented. Three main challenges, namely, data access pattern, thread divergence, and thread safety, are addressed. Since compressible reacting flows require special methods to deal with chemical reactions, hyperbolic and nonlinear convection terms, and the presence of turbulence, specific algorithms that ensure GPU-based efficiency are developed. The approach is demonstrated on the widely available OpenFOAM open source software by modifying core algorithms for GPU accessibility. The scalability of the resulting solver, is demonstrated using practical test cases, including flow through a scramjet engine and the dynamics of a rotating detonation engine. Here, the solver provides near-ideal scaleup on a large number of GPUs (>3000), and extremely efficient use of the GPUs, with throughput nearly a constant even when processing a large number of control volumes.

42 ENGINEERING↗
DOE OSTI2021

SMC 2021 Data Challenge: Analyzing Resource Utilization and User Behavior on Titan Supercomputer

Resource utilization statistics of submitted jobs on a supercomputer can help us understand how users from various scientific domains use HPC platforms and better design a job scheduler. We explore to generate insight regarding workload distribution and usage pattern domains from job scheduler trace, GPU failure information, and project-specific information collected from Titan supercomputer. Furthermore, we want to know how the scheduler performance varies over time and how the users' scheduling behavior changes following a system failure. These observations have the potential to provide valuable insight, which is helpful to prepare for system failures. These practices will help us develop and apply novel machine learning algorithms in understanding system behavior, requirement, and better scheduling of HPC systems. There are two datasets, RUR and GPU: RUR dataset is the job scheduler traces collected from the Titan supercomputer from 01/01/2015 to 07/31/2019 (2015.csv - 2019.csv). These were collected using resource Utilization Report (RUR), a Cray-developed resource-usage data collection and reporting system. It contains the usage information of its critical resources (CPU, Memory, GPU, and I/O) of each running job on Titan during that period (https://ieeexplore.ieee.org/abstract/document/8891001). It includes ProjectAreas as additional information, every job is associated with a project ID. TheProjectAreas.csv dataset provides a mapping of the project ID to its domain science. GPU dataset has information regarding GPU failure on Titan. There have been some hardware-related issues in the GPUs in Titan that caused some GPUs to fail, sometimes irrecoverably during some job runs. This dataset provides information regarding these failures during the execution of the submitted jobs. GPUs on Titan are uniquely identified by a serial number (SN), and they are installed in a location. A GPU can be installed in a location, then removed from that location following a failure, and then re-installed in a different location after fixing the problem. If the failure can't be recovered, the GPU might be removed entirely from Titan. There are two prominent types of failures that resulted in the removal of GPUs from Titan: Double Bit Error (DBE) and Out of the Bus (OTB). The dataset (gc_full.csv) has seven attributes, we provided a short description of these attributes in the ReadMe file. To learn more about this dataset, please refer to the git repository https://github.com/olcf/TitanGPULife and the related publication (https://ieeexplore.ieee.org/abstract/document/9355319).

42 ENGINEERING↗
DOE OSTI2025

Direct Feed High-Level Waste APPS Model Glass Testing (DFHLW APPS) Matrix, Phase 2

This report summarizes the data collected during the batching and melting of a second matrix of Direct Feed High-Level Waste (DFHLW) glasses generated using the preliminary enhanced waste glass models (EWG2.5) and the Britton and Anderson (2024) preliminary DFHLW feed vector. The purpose of these glasses is two-fold: 1. Validate EWG2.5 glass calculations being used in the Aspen Process Performance Simulation (APPS) model. 2. Evaluate and ultimately improve the glass property models and formulation methods used for design of DFHLW glasses as part of an iterative process of data collection and model refinement. Some of the 16 APPS2 glasses tested did not satisfy all target property constraints due to the limited data on DFHLW glass supporting the EWG2.5 models. • One glass, APPS2-10, formed nepheline on canister centerline cooling (CCC) heat-treatment and failed the product consistency test (PCT) response limits. This glass also had high B and Cr release rates for the toxicity characteristic leaching procedure (TCLP). All other glasses were found to satisfy the PCT and TCLP constraints for both quenched and CCC samples. • One glass, APPS2-08, had higher than acceptable viscosity due to magnetite crystallization. • One glass, APPS2-09, formed greater than 2 vol% crystals at 950 °C. As the glass design criterion was that the temperature at 2 vol% crystal (T 2% ) be less than 950 °C, only one glass failed the criteria. However, this criterion is being reevaluated. Four additional glasses formed crystal fractions between 1 and 2 vol% at 950 °C (APPS2-03, -08, -12, and -14). • Four glasses – APPS2-01, -02, -04, and -16 – failed the Monofrax K-3 refractory neck corrosion (k neck ) design limit of 0.04 in. at 1208 °C for 6 d. This is another criterion being reevaluated. Four additional glasses (APPS2-05, -06, -11, and -13) exhibited 0.025 = k neck = 0.04 in. • All 16 glasses passed the sulfur solubility and TCLP constraints. The measured property values were compared to predicted values using EWG2.5 and a selection of other existing models. A few models (e.g., electrical conductivity, TCLP) were found to be adequate for designing DFHLW glasses in the near future, while others require refits or offsets. It is recommended that new property models be developed for EWG3.0, as a large amount of DFHLW glass property data (> 14 × existing data) is expected to be collected in the compositional spaces where no data was previously available. To enable near-term calculations and formulations for designing DFHLW glasses and processing rate estimations, a formulation algorithm with minor modifications will be developed, EWG2.6.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Adaptive Protection and Validated Models to Enable Deployment of High Penetrations of Solar PV (PV-MOD)

The availability and validation of various PV models in commercial tools differ, with some models not yet thoroughly validated for advanced inverter functionalities and reliable performance under weak system conditions. Many existing models do not fully incorporate new inverter control functions, which can affect system stability. The increasing deployment of solar PV and other inverter-based resources (IBRs), including distributed energy resources (DERs), is influencing the reliable operation of protection schemes in distribution systems and microgrids. Emerging adaptive protection schemes (APS) offer new opportunities for protecting these systems during varying configurations and DER operating conditions, though their demonstration and validation remain limited. Adaptive protection schemes face similar challenges, as they are typically designed for specific configurations. There is a growing need for tools and methodologies to streamline the deployment of adaptive protection for safe and reliable DER integration. The project main objective was to develop and validate high-fidelity generic models of solar PV facilities for stability, protection, EMT, and QSTS analyses. This objective was achieved, and these models can now be integrated into commercial software tools, enabling utilities, vendors, and developers to study high-penetration PV systems more confidently. The project also demonstrated advanced applications of these models, including the design and deployment of adaptive protection schemes in high-penetration field applications and microgrids, supporting grid safety and reliability. Several milestones were reached by the end of the project. A sophisticated inverter test plan was developed, and inverters representative of the North American marketplace were selected. EPRI and NREL tested various inverters, conforming to IEEE standards. Improvements were made to existing generic models of IBR units, IBR plants, and aggregated feeders for various analyses. The first generic electromagnetic transient (EMT) model for a solar PV plant was developed, conforming to IEEE Std 2800™-2022 and validated against laboratory measurements of a 2.2 MVA large-scale battery energy storage system (BESS) inverter. That model was then used to produce reference responses illustrating examples of validated and verified IBR plant models that pass or fail tests for technical minimum capability and performance as specified in the IEEE standard. The developed, tested, and validated generic models can be used for transmission planning, stability assessments, expansion planning, and evaluating potential future IBR interconnection requirements. They can also support interconnection screens and conformity assessments of IBR plants, including solar PV. The project significantly contributed to the ongoing standardization and model-based representation and verification of IBR responses. The project further addressed challenges of common distribution protection schemes with increasing deployment of DER by developing, validating, and demonstrating adaptive protection schemes (APS) that can improve the reliable and safe integration of DER into distribution systems. New APS were designed using improved DER models for three common distribution systems: a radial feeder, a meshed network, and a microgrid. Modeling and hardware-in-the-loop (HIL) testing of the APS were conducted, successfully showing their effectiveness and selectivity. Proof-of-concept field demonstration was achieved for two APS, i.e., one on a radial feeder and another one in a microgrid. Field demonstration could not be achieved for the APS on a meshed network, primarily due apprehension of one utility partner and also due to limited access to the protective algorithms in the network protectors. Guidelines developed from the lessons learned in the project lay out the general process followed in the design, installation, and commissioning of APS for various distribution systems. Distribution utility partners’ apprehension about field demonstration of the new APS were addressed—with varying success—by taking a stepped risk-management approach of modeling of a wide range of sensitivities first, performing in-depth proof-of-concept testing in the laboratory including HIL next, and finally deliberately implementing and commissioning the actual protection equipment and algorithms into parts of—or in parallel operation to—the three real distribution systems. Future work should include pilot projects that further show the acceptable performance of the developed APS before these schemes be rolled out more widely. Inclusion of both utility and original equipment manufacturers (OEMs) in future projects could increase chances of successful field demonstration. Despite challenges in achieving the field demonstration goal of the project for all three APS, the research significantly contributed to the innovation of adaptive protection solutions for scalable and reliable DER integration into distribution systems. This project significantly enhances the understanding of the impact of using appropriate inverter models on distribution and transmission (T&D) systems. By addressing the limitations of existing generic models, the project introduces high-fidelity models for stability, protection, electromagnetic transient (EMT), and quasi-static time series (QSTS) analyses. These models, integrated into commercial software tools, enable utilities, vendors, and developers to confidently study high-penetration PV systems. The project also demonstrates advanced applications, including adaptive protection schemes (APS) for distribution systems and microgrids, ensuring grid safety and reliability. The technical effectiveness and economic feasibility of the methods are evident through the development and validation of sophisticated inverter test plans and the selection of representative inverters. Testing by EPRI and NREL on retail, commercial, and utility-scale inverters, conforming to IEEE standards, underscores the robustness of the models. Improvements to existing generic models for various analyses further enhance their validity and applicability. The project also identifies gaps in common distribution protection schemes and designed new APS using improved DER models, demonstrating their effectiveness through modeling and hardware-in-the-loop (HIL) testing. The project’s benefits to the public are manifold. By advancing the standardization and model-based representation of IBR response, it supports transmission planning, stability assessments, and future IBR interconnection requirements. The generic models can facilitate better communication between transmission planners and developers, supporting expected IBR plant capability and performance. Additionally, the development of APS for radial feeders, meshed networks, and microgrids supports the integration of distributed energy resources (DERs) into distribution systems, enhancing grid reliability and safety. The project’s emphasis on thorough testing and simplicity in design ensures practical and scalable solutions for DER integration.

14 SOLAR ENERGY↗
DOE OSTI2020

Development and validation of a next-generation sequencing-based multigene assay to predict the prognosis of estrogen receptor-positive, HER2-negative breast cancer

Purpose: Multigene assays provide useful prognostic information regarding hormone receptor (HR)-positive breast cancer. Next-generation sequencing (NGS)-based platforms have numerous advantages including reproducibility and adaptability in local laboratories. Here we aimed to develop and validate an NGS-based multigene assay to predict the distant recurrence risk. Experimental Design: In total, 179 genes including 30 reference genes highly correlated with the 21-gene recurrence score (RS) algorithm were selected from public databases. Targeted RNA-sequencing was performed using 250 and 93 archived breast cancer samples with a known RS in the training and verification sets, respectively, to develop the algorithm and NGS–Prognostic Score (NGS-PS). The assay was validated in 413 independent samples with long-term follow-up data on distant metastasis. Results: In the verification set, the NGS-PS and 21-gene RS displayed 91.4% concurrence (85/93 samples). In the validation cohort of 413 samples, area under the receiver operating characteristic curve plotted using NGS-PS values classified for distant recurrence was 0.76. The best NGS-PS cut-off value predicting distant metastasis was 20. Furthermore, 269 and 144 patients were classified as low- and high-risk patients in accordance with the cut-off. Five- and 10-year estimates of distant metastasis–free survival (DMFS) for low- versus high-risk groups were 97.0% versus 77.8% and 93.2% versus 64.4%, respectively. The age-related HR for distant recurrence without chemotherapy was 9.73 (95% CI, 3.59–26.40) and 3.19 (95% CI, 1.40–7.29) for patients aged ≤50 and >50 years, respectively. Conclusions: The newly developed and validated NGS-based multigene assay can predict the distant recurrence risk in ER-positive, HER2-negative breast cancer.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Active space selection with self-healing diffusion Monte Carlo algorithms for periodic solids

Multideterminant Diffusion Monte Carlo (DMC) displays improved accuracy over single determinant DMC. Self-Healing Diffusion Monte Carlo (SHDMC) is a DMC based method that iteratively improves a multideterminant trial wavefunction. Although configuration interaction or complete active space (CAS) methods are very accurate and computationally feasible for many systems, they are not optimal for application to solids. SHDMC is accurate and designed for application to solids, so developing SHDMC based active space selection algorithms is a worthy endeavor. Here, we present and compare active space selection algorithms that are designed for use in conjunction with SHDMC, without relying on external approaches. For benchmarking, we calculated the ground state energy of a small unit cell of graphene and compared the results with a complete basis set extrapolated selected CI and a reference SHDMC trajectory. We found that systematically expanding the active space using an “auto-branching” algorithm optimally balances accuracy with computational practicality. To the best of our knowledge, this is the first work that demonstrates completely self-contained DMC-based active space selection algorithms that do not depend on external methods for determinant selection.

Spanedda, Nicole [ORNL]↗
DOE OSTI2025

Selection Algorithm for electron neutrino charged current interactions in SBND

The Short Baseline Neutrino (SBN) program at Fermilab is a joint proposal by three experimental collaborations primarily for the investigation of the cause behind the low-energy electron-like event excess observed by the MiniBoone experiment. This dissertation focuses on the near detector of the project, named the Short Baseline Near Detector (SBND), a Liquid Argon Time Projection Chamber apparatus which will conduct searches for sterile neutrinos in the mass range of 1 ${eV}^2/{c}^4$, as well as provide cross-section measurements for neutrino interactions in argon and perform other beyond the standard model studies.\\ \indent As is the case for all detectors in the program, the SBND will use the Booster Neutrino Beam as its source, which will provide it with both muon and electron neutrinos. Given that the ability to discern between the neutrino flavors will be crucial to the fulfillment of the detector's physics goals, the objective of this work is to provide the collaboration with a tool capable of doing so. As such, we here present the development process for an inclusive selection algorithm for the identification of electron neutrino charged current (CC) events regardless of their interaction channel. This is done through a combination of traditional techniques, such as the implementation of cuts on the reconstructed interaction properties, with the use of the Convolutional Visual Network, a machine learning algorithm capable of classifying particle interactions through the analysis of the topology of their final states. With this approach, we have developed a selection process that is capable of identifying $\nu_e$ CC interactions across a wide range of topologies with 34.4\% efficiency, as well as a purity of 91.2\%, making it especially promising for use in cross section studies.

Freire, Hector Moya [ABC Federal U.] (ORCID:000900↗
DOE OSTI2026

Tori, Klein bottles, and modulo 8 parity/time-reversal anomalies of 2+1d staggered fermions

We study the symmetries of lattice staggered fermions in 2+1d. Using the symmetries, we can place the system on any sheared torus or Klein bottle. These different backgrounds provide diagnostics of various ’t Hooft anomalies associated with the crystalline symmetries. We then compare the lattice model to its continuum limit. The symmetries of the lattice system are mapped in a nontrivial way to the symmetries of the continuum theories. Using this map, we match the ’t Hooft anomalies on the lattice and the continuum. Along the way, we develop a general formalism to study Hamiltonian lattice models on nontrivial, compact, flat spaces.

Algorithms and Theoretical Developments↗
DOE OSTI2021

Real-time streamflow forecasting: AI vs. Hydrologic insights

In this paper, we propose a set of simple benchmarks for the evaluation of data-based models for real-time streamflow forecasting, such as those developed with sophisticated Artificial Intelligence (AI) algorithms. The benchmarks are also data-based and provide context to judge incremental improvements in the performance metrics from the more complicated approaches. The benchmarks include temporal and spatial persistence, persistence corrected for baseflow and streamflow, as well as river distance weighted runoff obtained from space-time distributed rainfall. In the development of the benchmarks, we use basic hydrologic insights such as flow aggregation by the river network, scale-dependence in basin response, streamflow partitioning into quick flow and baseflow, water travel time, and rainfall averaging by the basin width function. The study uses 140 streamflow gauges in Iowa that cover a range of basin scales between 7 and 37,000 km 2 . The data cover 17 years. This work demonstrates that the proposed benchmarks can provide good performance according to several commonly used metrics. For example, streamflow forecasting at half of the test locations across years achieves a Kling-Gupta Efficiency (KGE) score of 0.6 or higher at one-day ahead lead time, and 20% of cases reach the KGE of 0.8 or higher. The proposed benchmarks are easy to implement and should prove useful for developers of data-based as well as physics-based hydrologic models and real-time data assimilation techniques.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Machine learning study of magnetism in uranium-based compounds

Actinide and lanthanide-based materials display exotic properties that originate from the presence of itinerant or localized f electrons and include unconventional superconductivity and magnetism, hidden order, and heavy-fermion behavior. Due to the strongly correlated nature of the 5f electrons, magnetic properties of these compounds depend sensitively on applied magnetic field and pressure, as well as on chemical doping. However, precise connection between the structure and magnetism in actinide-based materials is currently unclear. In this investigation, we established such structure-property links by assembling and mining two datasets that aggregate, respectively, the results of high-throughput density functional theory simulations and experimental measurements for the families of uranium- and neptunium-based binary compounds. Various regression algorithms were utilized to identify correlations among accessible attributes (features or descriptors) of the material systems and predict their cation magnetic moments and general forms of magnetic ordering. Descriptors representing compound structural parameters and cation f-subshell occupation numbers were identified as most important for accurate predictions. The best machine learning model developed employs the random forest regression algorithm. It can predict both spin and orbit moment size with root-mean-square error of 0.17 μ B and 0.19 μ B , respectively. Lastly, the random forest classification algorithm is used to predict the ordering (paramagnetic, ferromagnetic, and antiferromagnetic) of such systems with 76% accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multisource Mobile Transfer Learning Algorithm Based on Dynamic Model Compression

With the development of the Internet of Things, the application of computer vision on mobile phones is becoming more and more extensive and people have higher and higher requirements for the timeliness of the recognition results returned and the processing capabilities of the mobile phone for image recognition. However, the processing capability and storage capability of the user terminal equipment cannot meet the needs of identifying and storing a large number of pictures, and the data transmission process will cause high energy consumption of the terminal equipment. At the same time, multisource deep transfer learning has outstanding performance in computer vision and image classification. However, due to the huge amount of calculation of the deep network model, it is impossible to use the existing excellent network model to realize image recognition and classification on the mobile terminal. In order to solve the abovementioned problems, we propose a multisource mobile transfer learning algorithm based on dynamic model compression, this algorithm considers the realization of multisource transfer learning computing in the case of multiple mobile device computing source domains, and the method also guarantees data privacy and security for each device (origin domain). Meanwhile, extensive experiments show that our method can achieve remarkable results in popular image classification datasets.

Gao, Peng↗
DOE OSTI2020

Demand Driven Cycamore Archetypes

Future nuclear fuel cycle options may present advantages over today’s once-through fuel cycle. Nuclear fuel cycle simulation tools assess the performance of those fuel cycles as well as the dynamics of long-term technology transitions. In many nuclear fuel cycle simulation tools, it has historically been the responsibility of the user to manually define facility deployment schemes and all facility parameters. While this is straightforward in simple fuel cycles, transitions from one fuel cycle to another can be more complex. In particular, deployment schemes for supportive fuel cycle facilities beyond the reactor become complex if the analyst desires to avoid gaps in the nuclear fuel and power supply chain during those transition scenarios. As nuclear fuel cycle analysis approaches questions regarding the feasibility and performance of the deployment schemes and technology choices during technology transition, automation of this historically manual process is necessary. The main objective of this work was to develop and demonstrate Cyclus automation capabilities toward key nuclear fuel cycle transition scenarios. While deploying reactors to meet power demand is trivial, and existed in the earliest versions of CYCLUS, automated, predictive deployment and decommissioning of other facilities is more complex. These include mining, milling, enrichment, fuel fabrication, reprocessing, and others. For example, a balanced closed fuel cycle may require ensuring that there is enough fast reactor fuel for their operation and may drive deployment of a fleet of light water reactors. This concern comprises the main challenge that drove the project effort. The Demand-Driven Cycamore Archetype project (NEUP-FY16-10512) aimed to develop CYCAMORE demand-driven deployment capabilities and thereby automate transition scenario definition. The developed software package, d3ploy, in the form of a CYCLUS Institution agent, deploys Facilities to meet the front-end and back-end demands of the fuel cycle. The University of South Carolina and the University of Illinois applied multiple algorithmic approaches to this challenge. This project developed an in situ demand-driven development schedule calculation through non-optimizing, deterministic-optimizing, and stochastic-optimizing algorithms as CYCLUS archetypes and demonstrated these new archetypes in program-supporting fuel cycle transition scenarios. Both objectives were achieved. This report documents the results and deliverables obtained toward these achievements in detail.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

EVs-at-RISC: A Secure and Resilient Interoperable SCM Control System Architecture for Electric Vehicle’s-at-Scale (Final Technical Report)

The EVs-at-RISC project was a five-year research, development, and demonstration initiative to create foundational tools for utility-scale fleet aggregation and Smart Charge Management (SCM) of Electric Vehicles (EV), Electric Vehicle Charging Infrastructure (EVCI), and related Distributed Energy Resources (DER). Rather than seeking to develop and demonstrate highly perfected SCM algorithms and control strategies, this project instead focused on creating foundational software solutions that enable unprecedented digital interoperability across the communications technologies and vendor platforms used to manage EV , EVCI, and DER, as well as existing energy management infrastructure operated by utilities, grid operators, and aggregators. This project then extends these novel interoperability capabilities to develop and deploy powerful middleware abstractions across grid edge networks and EVCI/DER fleet aggregations incorporating modern software tools and best practices, such as CI/CD, to bring the immense capabilities of infrastructure-as-code and policy-as-code to modern grid edge network environments. This addresses the foremost systemic issues preventing realization of any net operational benefits from scaled deployment of behind-the-meter EV, EVCI, and DER assets in electric power grids and markets today. The results of this approach and project unlock massive potential for new SCM capabilities to be easily prototyped, evaluated, and deployed at-scale within the existing grid edge network infrastructure and EVCI/DER technology ecosystem. The EVs-at-RISC project achieves this by extending Open Field Message Bus (OpenFMB), a conceptual model for digital interoperability and distributed intelligence in traditional front-of-meter utility SCADA networks, validating our hypothesis that OpenFMB could be similarly used to solve systemic digital interoperability issues in behind-the-meter environments and unlock real-world utility-scale SCM capabilities without requiring any new proprietary vendor solutions or significant infrastructure reconfiguration.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Primal interface debonding formulation for finite strain isotropic plasticity

In this work, a framework is developed for modeling ductile damage of nonlinear materials whose plastic deformation is characterized using rate independent classical plasticity. This method relies on the assumption that the free energy can be decomposed into elastic, plastic and damage parts. A thermodynamically consistent method is derived which satisfies the second law of thermodynamics in the Clausius–Duhem inequality form. The dissipation associated with plasticity takes place in the domain only, while damage dissipation is localized to the interface. The method is developed using Variational Multiscale ideas to obtain definitions of the interface fluxes within a primal formulation analogous to the Discontinuous Galerkin method, which ensures weakly vanishing interface gap prior to reaching a damage initiation criterion. The local nonlinear problem to calculate both plastic deformation gradient and damage variable follows an incremental approach similar to classical plasticity return mapping algorithm. This elastoplastic damage formulation is developed for material undergoing finite strain, and it naturally accommodates a trapezoidal traction separation law (TSL) whose shape can be varied to model either ductile interface behavior or brittle interface behavior. The formulation's performance is assessed through modeling a patch test and a compact tension specimen.

42 ENGINEERING↗