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Domain Aware Deep-learning Algorithms Integrated with Scientific-computing Technologies (DADAIST)

This technical report summarized the contribution of the DADAIST project funded by the Data Model Convergence Initiative via the Laboratory Directed Research and Development (LDRD) investments at Pacific Northwest National Laboratory (PNNL). Specifically, we report the development of the NeuroMANCER (Neural Modules with Adaptive Nonlinear Constraints and Efficient Regularizations), a new open-source Scientific Machine Learning library for formulating and solving parametric constrained optimization problems, physics-informed system identification, and parametric optimal control problems. NeuroMANCER is using differentiable programming to combine modern data-driven models and optimization modeling language into a coherent algorithmic and software framework. NeuroMANCER is a Pytorch-based framework and adopts much of its philosophy focused on research and development, rapid prototyping, and streamlined deployment. Strong emphasis is given to extensibility, interoperability with the PyTorch ecosystem, and quick adaptability to custom domain problems. Neuromancer repository contains a comprehensive library of differentiable modules, including custom activation functions, matrix factorizations, deep learning architectures, neural differential equations, differential equation solvers, implicit layers such as iterative solvers, high-level API for symbolic expressions, API for modeling and control of dynamical systems, and extensive set of tutorial code examples in the form of python scripts and jupyter notebooks.

97 MATHEMATICS AND COMPUTING↗

Kraken2 Metagenomic Virus Database

The Database: Kraken2 [1] database built from a classification tree containing over 700k metagenomic viruses from JGI IMG/VR [2]. (1) Wood, D. E., Lu, J., and Langmead, B. (2019). Improved metagenomic analysis with Kraken 2. Genome Biol., 20(1), 1–13. doi: 10.1186/s13059-019-1891-0 (2) Paez-Espino D, Chen I-MA, Palaniappan K, Ratner A, Chu K, Szeto E, et al. IMG/VR: a database of cultured and uncultured DNA Viruses and retroviruses. Nucleic Acids Res. 2017;45:D457-65. For Paper: Title: A k-mer based approach for virus classification in metatranscriptomic and metagenomic samples identifies viral associations in the Populus phytobiome and autism brains Abstract Background Viruses are an underrepresented taxa in the study and identification of microbiome constituents; however, they play an important role in health, microbiome regulation, and transfer of genetic material. Only a few thousand viruses have been isolated, sequenced, and assigned a taxonomy, which further limits the ability to identify and quantify viruses in the microbiome. Additionally, the vast diversity of viruses represents a challenge for classification, not only in constructing a viral taxonomy, but also in identifying similarities between a virus' genotype and its phenotype. However, the diversity of viral sequences can be leveraged to classify their sequences in metagenomic and metatranscriptomic samples. Methods To identify viruses in transcriptomic and genomic samples, we developed a dynamic programming algorithm for creating a classification tree out of 715,672 metagenome viruses. To create the classification tree, we clustered proportional similarity scores generated from the k-mer profiles of each of the metagenome viruses. We then integrated the viral classification tree with the NCBI taxonomy for use with ParaKraken, a metagenomic/transcriptomic classifier. Results To illustrate the breadth of our utility for classifying viruses with ParaKraken, we analyzed data from a plant metagenome study identifying the differences between two Populus genotypes in three different compartments and on a human metatranscriptome study identifying the differences between Autism Spectrum Disorder patients and controls in post mortem brain biopsies. In the Populus study, we identified genotype and compartment specific viral signatures, while in the Autism study we identified a significant increased abundance of eight viral sequences in Autism brain biopsies. Conclusion Viruses represent an important aspect of the microbiome. The ability to classify viruses represents the first step in being able to better understand their role in the microbiome. The viral classification method presented here allows for more complete identification of viral sequences for use in identifying associations between viruses and the host and viruses and other microbiome members. Acknowledgements and Funding This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This research was also supported by the Plant-Microbe Interfaces Scientific Focus Area in the Genomic Science Program, the Office of Biological and Environmental Research (BER) in the U.S. Department of Energy Office of Science, and by the Department of Energy, Laboratory Directed Research and Development funding (ProjectID 8321), at the Oak Ridge National Laboratory. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the US DOE under contract DE-AC05-00OR22725. This research used resources of the Compute and Data Environment for Science (CADES).

59 BASIC BIOLOGICAL SCIENCES↗

2019 LDRD Annual Report

The Laboratory Directed Research and Development (LDRD) Program Annual Report for Savannah River National Laboratory for FY2019 focuses on the following project areas: legacy waste cleanup, nuclear materials threat reduction; nuclear deterrent, and secure energy & manufacturing.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Innovation Flex Time

The authors examine the problem of how to provide a time code for staff to use in pursuit of innovation. Four potential options are explored ranging from not providing funds for this activity, to charging such efforts against existing or expanded program management and program development funds. One solution that provides funded time without raising laboratory overhead rates is identified and referred to as Innovation Flex Time. This would consist of capturing hours worked in excess of the standard work week but not charged to customers and making those hours available to fund time for exploring new ideas. A brief examination of labor relations laws, and laws regulating laboratory directed research and development suggests that Innovation Flex Time is a viable option for the laboratory. However, implementation of Innovation Flex Time would require NNSA approval and modification of the existing management and operations contract.

99 GENERAL AND MISCELLANEOUS↗

2018 LDRD Annual Report (Argonne National Laboratory)

Argonne National Laboratory’s Laboratory Directed Research and Development (LDRD) program encourages the development of novel technical concepts, enhances the Laboratory’s research and development (R&D) capabilities, and enables pursuit of strategic laboratory goals. Argonne’s LDRD projects are proposal based and peer reviewed, supporting ideas that require advanced exploration so they can be sufficiently developed to pursue support through normal programmatic channels. Among the aims of the projects supported by the LDRD program are the establishment of engineering proofs of principle, assessment of design feasibility for prospective facilities, development of instrumentation or computational methods or systems, and discoveries in fundamental science and exploratory development. All LDRD projects have demonstrable ties to one or more of the science, energy, environment, and national security missions of the U.S. Department of Energy (DOE) and its National Nuclear Security Administration (NNSA), and many are also relevant to the missions of other federal agencies that sponsor work at Argonne. A natural consequence of the more “applied” type projects is their concurrent relevance to industry. The LDRD program is managed in overarching portfolios, each containing multiple projects each fiscal year. The LDRD Prime portfolio is further divided into strategic focus areas aligned with Argonne’s strategic plan. The largest component of Argonne’s program is LDRD Prime, which emphasizes R&D explicitly aligned with Laboratory major initiatives in support of Argonne’s strategic plan. The choice of Focus Areas under the LDRD Prime component reflects the major initiatives; the state of development of relevant technical fields; the potential value of advancing those fields to DOE/NNSA and the nation; and the compatibility of the fields with existing facilities, capabilities, and staff expertise at Argonne. Focus Areas with projects that ended in FY18 are: Advanced Computing, Biological and Environmental Science Capability Development, Energy Manufacturing Science and Engineering, Hard X-ray Sciences, Materials and Chemistry, Securing Energy and Critical Resources, and The Universe as Our Laboratory (ULab).

99 GENERAL AND MISCELLANEOUS↗

20A44-121: Modeling and characterization of α-U to accelerate metallic fuels development [Slides]

This presentation contains a high-level description of the Idaho National Laboratory Laboratory Directed Research and Development (LDRD) project, 20A44-121: Modeling and characterization of α-U to accelerate metallic fuels development. It frames the problem, describes a motivation, outlines the research plan involving multiscale modeling and experiments, discusses impact and details research developments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Simulating Marine Stratocumulus Clouds using Lagrangian Superdroplet Method in ERF

This study investigates the simulation of marine stratocumulus (stratoCu) clouds – common in many offshore and coastal wind energy regions - using Lagrangian Superdroplet Method (SDM) implemented in Energy Research and Forecasting (ERF) model. Developed by the Wind Energy Technologies Office (WETO), ERF is a high-resolution atmospheric modeling tool that relies on traditional bulk microphysics schemes. Under an LLNL-led Laboratory Directed Research and Development (LDRD) project, SDM was integrated into ERF to improve cloud process fidelity by explicitly tracking individual “superdroplets”. This enables a realistic representation of the droplet size spectrum, cloud-atmosphere interactions, and potential feedbacks from wind plants on atmospheric flow and cloud structure.

54 ENVIRONMENTAL SCIENCES↗

Physical Sciences Vistas: Issue 4 2021

In this issue of Physical Sciences Vistas we highlight examples of “excellence in nuclear security.” In this issue, highlights of our outstanding work supporting the Laboratory’s nuclear security enterprise include the following: The complete refurbishment of Sigma’s surface finishing lab. Pride in the lab’s revitalized condition on the part of the operations and R&D staff responsible for this complex operation is well justified. Development of advanced materials and processes enabling next-generation weapons designs, much of which has been facilitated by projects supported by the Laboratory Directed Research and Development Program. The use of proton radiography in illuminating elements important to validating high explosive burn models. The experimental series was a collaboration between Los Alamos researchers and staff at Lawrence Livermore and Sandia national laboratories and the United Kingdom’s Atomic Weapons Establishment. Deployment of a sophisticated remote handling unit to safely transfer highly radioactive materials required to support mission-critical projects. The skillful swap of an electrical transformer at the Los Alamos Neutron Science Center (LANSCE). The deliberate operation restored power to the accelerator in less than estimated time. A look at George Goff ’s role in translating fundamental science into applied solutions essential to the Lab’s nuclear security mission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FY27 Annual LDRD Call for Proposals - external release

Proposals are now being accepted for the fiscal year 2027 (FY-27) Laboratory Directed Research and Development (LDRD) call, the FY-27 Annual LDRD Call for Proposals. Idaho National Laboratory (INL) has renewed its research and development (R&D) portfolio to align with its strategy, and this call seeks high-quality proposals that address these renewed research priorities. The LDRD Office encourages proposals that offer the potential to achieve breakthroughs in the three science and technology (S&T) strategic initiatives: • Unleashing America’s Energy Abundance: Enabling the Quadrupling of Nuclear Power by 2050; • Securing America’s Future by Developing Domestic Supply Chains for Critical and Strategic Minerals and Materials (CSMM); and • Delivering Critical National Security Technology. Proposals that support INL’s four strategic thrust areas are also encouraged: • Enabling Future Fusion Energy Systems; • Delivering Small Nuclear Reactor Technology for Space Exploration and Defense Missions; • Accelerating Technologies for Hybrid Energy and Nuclear Applications; and • Securing America’s Energy Future Through Artificial Intelligence (AI).

99 - GENERAL AND MISCELLANEOUS↗

Materials Signatures of Metallic Phases (Final Report)

This report summarizes key accomplishments from a 2 year Laboratory Directed Research and Development (LDRD) project focused on advancing nanoscale characterization of metallic particulates and synthesis of laboratory-scale analogs. We successfully developed and refined nanoscale crystallography techniques with significantly improved spatial resolution and throughput compared to traditional transmission electron microscopy. We also established nanotomography capabilities for 3D particle reconstruction and began optimizing throughput for broader application. Additionally, we demonstrated the ability to relocate and characterize individual particles using atomic force microscopy (AFM), providing insights into hardness, conductivity, and magnetic behavior. On the synthesis front, we leveraged controlled and combustion-based methods to investigate annealing effects and rapid oxidation behavior of U–Fe–Ni compounds. These efforts collectively enhance our ability to characterize and interpret particulate formation and transformation under relevant conditions.

36 MATERIALS SCIENCE↗

Critical Infrastructure Classification via CNN-based Modeling and Image Analysis

With recent advances in the fields of satellite imagery and machine learning we now have the ability to develop explainable deep learning models that enhance critical infrastructure analysis. Funded through Idaho National Laboratory’s (INL) Laboratory Directed Research and Development (LDRD) office we are in the process of developing a deep learning model capable of identifying critical infrastructure facilities and embedded features within those facilities. Utilizing current limit of practice techniques in the machine learning areas of explainability and transfer learning our model, once complete, will have the capacity to be used on multiple different imagery data sets and produce results that not only classify critical infrastructure facilities, but also explain why a critical infrastructure facility was classified as a certain type of facility. These advancements eliminate the ‘black box’ approach deep learning models have had in the past, where a user will have to trust the conclusion of a model without understanding what reasoning when into the model’s classification process. They also expand a model’s usefulness, traditionally a deep learning model will have to use the same data set it was originally trained on. Given the long training times of deep learning models this is impractical in a number of scenarios. By utilizing transfer learning advancements, we are eliminating the need to train our model on the same data set it is then run on to classify critical infrastructure facilities. We are also enabling the analysis and classification of data sets that are potentially too small to be divided into a training and testing data set. Once completed this model can provide a foundation to enhanced critical infrastructure analysis, dependency analysis, and potential disaster relief efforts.

97 MATHEMATICS AND COMPUTING↗

FY2020 LDRD Annual Report

The Laboratory Directed Research and Development (LDRD) program funds scientific efforts to build upon the unique knowledge base of Savannah River National Laboratory (SRNL). The program yields foundational scientific research and development (R&D) essential to SRNL’s core business areas, while aligning optimally and continuously with SRNL’s Strategic Plan and providing long-term benefits to DOE and the National Nuclear Security Administration (NNSA), other customers, and stakeholders. While fiscal year (FY) 2020 presented unprecedented challenges due to the COVID-19 global pandemic, the SRNL research team continued to advance science and further technology through the support of the LDRD program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Understanding and Developing Dual-Wavelength Olefin Metathesis Polymerizations for the Rapid, Continuous Additive Manufacturing of High-Performance Thermosets

This report details the goals, approach, results, and future needs of a three-year Laboratory Directed Research and Development project funded by Sandia’s Materials Science Research Foundation. In this project, we established basic principles and mechanistic understanding of orthogonal or sequential chemistries for fabricating multi-material or robust materials. We developed numerous additive manufacturing, or 3D-printing, techniques including volumetric solid-state printing, dual-wavelength printing, and lithographic regulation of polymer crystallinity. We leveraged these new printing motifs to expand upon what is possible with manufacturing to give bespoke optical and mechanical performance. Moreover, we discovered new techniques for depolymerization enabling recovery of pristine carbon-fiber and high value electronics under moderate conditions.

36 MATERIALS SCIENCE↗

Sandia Wind Energy Program: FY21 Accomplishments

This report summarizes Fiscal Year 2021 accomplishments from Sandia National Laboratories Wind Energy Program. The portfolio consists of funding provided by the DOE EERE Wind Energy Technologies Office (WETO), Advanced Research Projects Agency-Energy (ARPA-E), DOE Small Business Innovation Research (SBIR), and the Sandia Laboratory Directed Research and Development (LDRD) program. These accomplishments were made possible through capabilities investments by WETO, internal Sandia investment, and partnerships between Sandia and other national laboratories, universities, and research institutions around the world.

17 WIND ENERGY↗

Sandia Wind Energy Program: FY22 Accomplishments

This report summarizes Fiscal Year 2022 accomplishments from Sandia National Laboratories Wind Energy Program. The portfolio consists of funding provided by the DOE EERE Wind Energy Technologies Office (WETO), Advanced Research Projects Agency-Energy (ARPA-E), Advanced Manufacturing Office (AMO), and the Sandia Laboratory Directed Research and Development (LDRD) program. These accomplishments were made possible through capabilities investments by WETO, internal Sandia investment, and partnerships between Sandia and other national laboratories, universities, and research institutions around the world. Sandia’s Wind Energy Program is primarily built around core capabilities as expressed in the strategic plan thrust areas, with 29 staff members in the Wind Energy Design and Experimentation department and the Wind Energy Computational Sciences department leading and supporting R&D at the time of this report. Staff from other departments at Sandia support the program by leveraging Sandia’s unique capabilities in other disciplines.

17 WIND ENERGY↗

Sandia Wind Energy Program - FY23 Accomplishments

This report summarizes Fiscal Year 2023 accomplishments from Sandia National Laboratories Wind Energy Program. The portfolio consists of funding provided by the DOE EERE Wind Energy Technologies Office (WETO), Advanced Research Projects Agency-Energy (ARPA-E), Advanced Manufacturing Office (AMO), the Sandia Laboratory Directed Research and Development (LDRD) program, and private industry. These accomplishments were made possible through capabilities investments by WETO, internal Sandia investment, and partnerships between Sandia and other national laboratories, universities, and research institutions around the world. Sandia’s Wind Energy Program is primarily built around core capabilities as expressed in the strategic plan thrust areas, with 29 staff members in the Wind Energy Design and Experimentation department and the Wind Energy Computational Sciences department leading and supporting R&D at the time of this report. Staff from other departments at Sandia support the program by leveraging Sandia’s unique capabilities in other disciplines.

17 WIND ENERGY↗

Development and Validation of a Two-Phase Thermal-Hydraulic CFD Code NEK-2P

A project is underway to develop, verify and validate an advanced two-phase flow modeling capability for the highly-scalable, high-performance Computational Fluid Dynamics (CFD) code NEK5000. The goal of this work is to verify and validate the two-phase version of the NEK5000 code, named NEK-2P, to simulate the two-phase flow and heat transfer phenomena that occur in a Boiling Water Reactor (BWR) fuel bundle under various operating conditions. The NEK-2P two-phase flow models follow the approach used for the Extended Boiling Framework (EBF) previously developed at Argonne but include more fundamental physical models of boiling phenomena and advanced numerical algorithms for improved computational accuracy, robustness, and computational speed. The development of the NEK-2P two-phase solver and the implementation of the Extended Boiling Framework two-phase models were initially supported by Argonne National Laboratory (Argonne) through a Laboratory Directed Research and Development (LDRD) project during FY2014-2016. The development and validation of the two-phase models through analyses of selected two-phase boiling flow experiments was supported by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in FY2017-2020. This report focuses on verification and validation of the water-steam boiling model NEK-2P Two-Phase, CFD code. The NEK-2P was validated with Nuclear Power Engineering Corporation (NUPEC) Pressurized Water Reactor (PWR) Sub-channel and Bundle Test (PSBT) void distribution benchmark. Three different simulations were performed and analyzed for various operating conditions such as wall-heat flux and sub-cooled inlet temperatures. Reasonably good agreement with measured data was obtained in predicting the measured void distributions. Simulations were performed for Virginia Tech. (VT) 3x3 rod bundle geometry with and without spacers. The preliminary results were presented for Simplified Spacer Grid (SSG). In addition, the implementation of interface reconstruction model was tested with one of the Becker benchmark Critical Heat Flux (CHF) experiments.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Interfacial Pressure Improves Calendar Aging of Lithium Metal Anodes

Lithium metal is a very attractive anode material because its theoretical specific capacity is approximately 10 times higher than conventional graphite anodes. Despite great promise, Li anodes suffer from capacity fade due to instabilities with the electrolyte as well as stranding of active Li. We have previously shown that applied interfacial pressure improves Li anode cycling because the pressure reduces the propensity for Li isolation and enables easier reconnection. Many researchers have also shown that calendar aging can lead to Li capacity loss and this has been attributed to either electrolyte decomposition with concurrent Li corrosion or to the formation of stranded Li. Our prior research focused on calendar aging during cycling suggests the mechanism for calendar aging is largely related to stranding of Li during rest and reconnection of the stranded Li upon further cycling, evidenced by similar average Coulombic efficiencies and Li loss in cells with and without rest. Because our calendar aging studies suggest Li stranding as a major cause of Coulombic efficiency drops and our Li cycling studies suggest this can be mitigated partially through applied interfacial pressure, we hypothesized that applied pressure would improve calendar aging by reducing stranded Li and enabling reconnection. We systematically varied applied pressure (0-1000 kPa) on Li metal anodes during cycling tests with and without intermittent calendar aging periods. Though the Coulombic efficiency decreases during aging periods, the lost capacity is recovered during subsequent cycles, as shown though average Coulombic efficiency and cumulative Li capacity loss analysis. We find that application of pressure partially mitigates calendar aging, in accordance with our hypothesis that calendar aging is caused by Li standing and can be mitigated to some degree with interfacial pressure. This is further supported by our results showing that the average Coulombic efficiency and cumulative Li capacity losses are similar over 50 cycles for cells that were continuously cycled and cells with periodic calendar aging periods. This result indicates that the losses during aging are reversible, which is consistent with Li stranding and reconnection. We show that pressure is one mitigation technique that helps reduce Li calendar aging in this study, but our finding that calendar aging is primarily governed by the stranding and reconnection of dead Li has wider implications. This research suggests that other mitigations which have been shown to prevent dead Li formation or encourage reconnection during cycling would also likely be successful for the purpose of improving calendar aging. The authors were supported by a Laboratory Directed Research and Development (LDRD) program. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC (NTESS), a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration (DOE/NNSA) under contract DE-NA0003525. This written work is authored by an employee of NTESS. The employee, not NTESS, owns the right, title and interest in and to the written work and is responsible for its contents. This work was authored in part by the National Renewable Energy Laboratory, operated by Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. Any subjective views or opinions that might be expressed in the written work do not necessarily represent the views of the U.S. Government.

applied pressure↗