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DOE OSTI2022

2022 AI Testbed Expeditions Report

By exploiting the coherent properties of a light source, coherent diffraction imaging (CDI) is able to obtain the sample image at a nanoscale resolution using the measured diffraction pattern. Bragg Coherent Diffraction Imaging (BCDI) has become valuable for recovering the displacement and strain field of crystals, providing a valuable tool in material science and solid-state physics. X-ray ptychography is another emerging CDI technique that can produce a high-resolution image of the extended sample and has become popular in many research areas (e.g., materials science, biology, electronics, and optics characterization). CDI including BCDI and ptychography has become an established technique in Synchrotron Facilities including the Advanced Photon Source (APS) and will greatly benefit from the 100x coherent flux increase of the upcoming APS Upgrade (APSU). The current image formation process in CDI employs iterative phase retrieval algorithms, which is a time-consuming and computationally expensive process. Especially after APSU, the traditional iterative methods will not be able to match the experimental data acquisition speed. We employ deep learning (DL) approach to replace the iterative approaches, therefore allowing hundreds of times faster recovery of the object. We developed AutoPhaseNN, a DL-based approach which learns to solve the inverse problem without labeled data. Taking 3D BCDI as a representative technique, AutoPhaseNN has been demonstrated to be one hundred times faster than traditional iterative phase retrieval methods while providing comparable image quality. The current network is trained with 64 x 64 x 64 data size, to achieve higher resolution imaging, we will need to scale the network to input and train/infer 3D arrays of size 256 x 256 x 256 (today) and of size 2560x2560x2560 (APSU). However, the scalability of the network is restricted due to the memory-intensive training process. To perform the training for a 256 x 256 x 256 data size, the required memory exceeds the capacity of the current machine. In this project, we explore using Sambanova system to train the network for the direct data inversion for CDI.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Collaborative R&D with REEL Solar Inc (REEL) to Understand and Overcome Performance Limitations in CdTe Solar Cells: Cooperative Research and Development (Final Report)

This CRADA will focus on processing, advanced characterization, and testing of photovoltaic materials and devices to understand and improve REEL CdTe solar technology. This will include examining process variations and different buffer, absorber, and contact layers from REEL and NLR to maximize performance. The unique and diverse advanced characterization tools at NLR, such as time-resolved photoluminescence, capacitance-voltage measurements, electron beam scattered diffraction, cathodoluminescence, electron microscopy, TOF-SIMS, and other measurements will be applied to characterize REEL processing to improve understanding and guide experimental directions. Accelerated stability and potential induced degradation tests will be used to analyze metastability, short-and-long term degradation, and improve bankability. A second and major thrust this period will be joint development of Si/CdTe tandem solar cells to overcome industry wide terrestrial solar efficiency limits with the two lowest cost and manufacturable solar materials today. This will include developing novel transparent back contacts that can be incorporated into tandem structures and other novel solar applications, detailed analysis of designs and configurations for CdTe/Si tandem modules, and prototyping REEL CdTe Technology with Si bottom cells in tandem structures.

14 SOLAR ENERGY↗

DOE OSTI2026

Fundamental Algorithmic Research for Quantum Computing (FAR-QC) (Final Technical Report)

Anticipation of the noisy intermediate‐scale quantum (NISQ) era has sparked unprecedented interest in quantum computing, yet we still lack a clear understanding of how NISQ‐era applications will perform relative to the best classical algorithms solving the same problems. The goals of this project include: (1) Developing better tools for characterizing the performance of NISQ devices and for assessing whether such devices can achieve a quantum advantage. (2) Conceiving and analyzing potential applications of quantum computing technology in the NISQ era and beyond.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Methodology and Application of Physical Security Effectiveness Based on Dynamic Force-on-Force Modeling

This report describes the research and development being performed at INL towards a dynamic modeling and simulation framework to enable physical security optimization at commercial nuclear power plants. The framework is based on the dynamic modeling tool EMRALD and is demonstrated for applications that can result in physical security optimization. Two main applications are presented: 1. Integrating FLEX portable equipment performance with FOF models of a plant’s physical security posture, and 2. Location optimization of bullet resistant enclosure. The generic framework for modeling FLEX portable equipment is described in detail, followed by a case study modeling an adversarial attack aimed at causing a radiological release by sabotaging the plant’s power supply and its ultimate heat sink capabilities at a hypothetical PWR. Two distinct FLEX deployment strategies, series and parallel, are modeled with distinct timelines. The results of the adversarial attack modeled in a commercial FOF tool, AVERT, are integrated with the FLEX deployment model in EMRALD. Monte Carlo simulation is used to model the distribution of the timeline in FLEX deployment strategies. Thermal-hydraulic analysis of FLEX performance is performed in RELAP5 and integrated with the EMRALD simulations to provide more realistic timelines in the models. The results demonstrate that, even in the extreme case of a successful adversarial attack, deployment of FLEX equipment can result in a significantly high likelihood of preventing radiological release. The modeling and simulation framework of integrating FLEX equipment with FOF models enables the NPPs to credit FLEX portable equipment in the plant security posture, resulting in an efficient and optimized physical security. The objective of location optimization of BRE is to determine the best location in the plant for a new BRE being planned by the plant to enhance their physical security effectiveness. The plant physical security FOF model is integrated with EMRALD that performs Monte Carlo simulation to run different attack scenarios and a discrete set of potential BRE locations. Sensitivity analysis is used to determine the most effective location for the BRE. The optimization approach can be extended to wide applications such as location optimization of remotely operated weapons and other strategic fixed assets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations

We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer–solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent conditions, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗

DOE OSTI2020

ECP ST Capability Assessment Report (CAR) for VTK-m (FY20)

The ECP/VTK-m project is providing the core capabilities to perform scientific visualization on Exascale architectures. The ECP/VTK-m project fills the critical feature gap of performing visualization and analysis on processors like graphics-based processors. The results of this project will be delivered in tools like ParaView, Vislt, and Ascent as well as in stand-alone form. Moreover, these projects are depending on this ECP effort to be able to make effective use of ECP architectures. One of the biggest recent changes in high-performance computing is the increasing use of accelerators. Accelerators contain processing cores that independently are inferior to a core in a typical CPU, but these cores are replicated and grouped such that their aggregate execution provides a very high computation rate at a much lower power. Current and future CPU processors also require much more explicit parallelism. Each successive version of the hardware packs more cores into each processor, and technologies like hyper threading and vector operations require even more parallel processing to leverage each core's full potential. VTK-m is a toolkit of scientific visualization algorithms for emerging processor architectures. VTK-m supports the fine-grained concurrency for data analysis and visualization algorithms required to drive extreme scale computing by providing abstract models for data and execution that can be applied to a variety of algorithms across many different processor architectures. The ECP/VTK-m project is building up the VTK-m codebase with the necessary visualization algorithm implementations that run across the varied hardware platforms to be leveraged at the Exascale. We will be working with other ECP projects, such as ALPINE, to integrate the new VTK-m code into production software to enable visualization on our HPC systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

SAM Co-Development to Support Fluoride-salt-cooled High-temperature Reactor Design and Licensing (CRADA 2018-18177 Final Report)

This project aims to raise the SAM code's technical and commercial maturity level to enable the Kairos Power ("Kairos") to use SAM to support its KP-FHR design analysis and licensing application. Argonne National Laboratory ("Argonne") has actively developed and maintained SAM, a modern system-level analysis tool for advanced nonlight water reactors safety analysis. Kairos is currently actively pursuing development of an FHR design and associated technology, and consequently requires a pedigreed safety analysis tool. The purpose of this project is to increase the maturity of the SAM code for the modeling and simulation of the KP-FHR design, thus enabling its use in safety analyses that support licensing application. Argonne will primarily be responsible for software design, development, and testing; while Kairos will be responsible for software requirements, assessment of software capabilities, needs, gaps, and priorities, and development of proprietary models. The research and development activities for the joint SAM development project include: a series of identification and prioritization studies on design characteristics, event sequences, relevant phenomena, and software capabilities; SAM capability enhancements for specific KP-FHR systems and components; performing code verification and validations; integrating uncertainty quantification (UQ), model calibration, and sensitivity analysis (SA) techniques in safety analyses; and raising the software quality rigor level for commercial-grade applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Advanced Fuel Cycle Cost Basis Report: Supporting Documents 2 Production Based Costing

The purpose of this section is to outline a method of cost analysis whereby a significantly better representation of “should achieve” costs may be attained for NOAK systems. Based on economists’ notions of producer theory, and grounded in the cost analysts’ and project managers’ tool called the Work Breakdown Structure (WBS), this section describes best practices in cost estimation. It then illustrates how the Code of Accounts (COA) structure, developed by the Economic Modeling Working Group (EMWG) of the Generation IV International Forum in “Cost Estimating Guidelines for Generation IV Nuclear Energy Systems [EMWG 2007] (hereafter “Gen IV Guidelines Document”), can be used to differentiate “should achieve” versus “did experience” costs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Fast ion diagnostics and physics at MAST-Upgrade (Final Report)

The main contribution of UCI personnel to MAST-U was installation of the solid-state neutral particle analyzer (SSNPA) diagnostic, which was documented in a 2022 Review of Scientific Instruments article by UCI PhD student Garrett Prechel. Another paper by PI William Heidbrink et al supplied a helpful tool for analysis of the data from the 3 MeV proton diagnostic [Plasma Phys. Cont. Fusion, 2021]. Useful advice was also given concerning the FIDA diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Addressing the split incentive challenge for rooftop solar PV and battery energy storage in multifamily rental buildings (CRADA 638 Final Report)

This project advances the understanding of how roof solar PV systems and battery energy storage systems (BESS) can be effectively deployed in multifamily residential buildings, a sector that has historically faced barriers due to misaligned incentives between landlords and tenants. By leveraging high-resolution building stock data and simulation tools, the research demonstrates how energy consumption patterns vary across building types, climates, and occupant characteristics, and how these variations influence the optimal sizing and operation of distributed energy resources. A key contribution is the development of a publicly accessible, web-based tool named RESIDE (Residential Energy Systems & Infrastructure Data Evaluation) that allows users to explore building energy use and evaluate solar and battery configurations without requiring specialized expertise. This significantly lowers the barrier to entry for stakeholders such as property owners, utilities, and policymakers. From a technical perspective, the project shows that integrating rooftop solar PV with battery energy storage can substantially reduce electricity costs and peak demand through strategies such as energy arbitrage and peak shaving. The modeling framework incorporates real-world constraints, including time-of-use electricity pricing and battery degradation, providing realistic and actionable insights. Economically, the results indicate that properly sized systems can deliver meaningful cost savings, improving the feasibility of energy investments in multifamily housing. More broadly, the project benefits the public by supporting the transition to affordable and reliable energy, particularly in rental multifamily housing where adoption has traditionally lagged.

14 SOLAR ENERGY↗

DOE OSTI2022

Large exotic spin torques in antiferromagnetic iron rhodium.

Spin torque is a promising tool for driving magnetization dynamics for computing technologies. These torques can be easily produced by spin-orbit effects, but for most conventional spin source materials, a high degree of crystal symmetry limits the geometry of the spin torques produced. Magnetic ordering is one way to reduce the symmetry of a material and allow exotic torques, and antiferromagnets are particularly promising because they are robust against external fields. We present spin torque ferromagnetic resonance (ST-FMR) measurements and second harmonic Hall measurements characterizing the spin torques in anti -ferromagnetic iron rhodium alloy. We report extremely large, strongly temperature-dependent exotic spin torques with a geometry apparently defined by the magnetic ordering direction. We find the spin torque efficiency of iron rhodium to be (207 +/- 94)% at 170 K and (88 +/- 32)% at room temperature. We support our conclusions with theoretical calculations showing how the antiferromagnetic ordering in iron rhodium gives rise to such exotic torques.

Gibbons, Jonathan↗

DOE OSTI2022

Tsdat: An Open-Source Data Standardization Framework for Marine Energy and Beyond

Many organizations are tasked with the collection and processing of large quantities of data from various measurement devices. Data reported from these sources are often not interoperable with datasets and software used by analysts and other organizations in the same domain, introducing barriers for collaboration on large-scale projects. This poses a particular problem for cross-device comparisons and machine learning applications, which rely on large quantities of data from multiple sources. To address these challenges, the open-source Time-Series Data Pipelines (Tsdat) Python framework was developed by Pacific Northwest National Laboratory, with strategic guidance and direction provided by the National Renewable Energy Laboratory and Sandia National Laboratories to facilitate collaboration and accelerate advancements in the marine energy domain through the development of an open-source ecosystem of tools. This paper will describe the Tsdat framework and the data standards within which it operates. A beta version of Tsdat has been released and is being used by several projects in marine energy, wind energy, and building energy systems.

big data↗

DOE OSTI2025

Radiation portal monitor data file format for comprehensive background radiation monitoring

Radiation portal monitors (RPMs) are widely used at border security checkpoints to detect the presence of radioactive materials in people, vehicles, and cargo. Typically, RPM detection systems consist of two pillars equipped with gamma and neutron detectors. To improve detection efficiency, RPMs employ techniques such as a limited energy window, dynamic alarm thresholds, and lead shielding. However, without continuous monitoring of background radiation, signal interpretation can be compromised, because environmental factors and mechanical failures can cause fluctuations. Here, we introduce a daily file format that logs gamma background and neutron background radiation levels continuously over a 24 h period; this format is different from traditional formats that record data only when the RPM is active or occupied. The approach enables RPM operators and analysts to (1) identify and diagnose malfunctioning components, (2) adjust system settings to account for dynamic environmental factors, and (3) use the recorded data to characterize outer space phenomena. Continuous background reporting is essential for identifying issues such as faulty connections, voltage divider failures, and errors in background updates. Continuous background reporting also enables the detection of external influences, including nearby X-ray scanners, temperature fluctuations, rainfall, cosmic radiation, and lunar phase changes. These data files are designed to be easily evaluated and parsed using common tools, and a quick review by an expert is often sufficient for problem diagnosis. We anticipate that continuous background radiation monitoring and these new strategies will significantly improve the accuracy and reliability of RPM systems, reducing the rate of false alarms and enhancing overall system performance.

Background radiation monitoring↗

DOE OSTI2020

Functional genetic encoding of sulfotyrosine in mammalian cells

Protein tyrosine O -sulfation (PTS) plays a crucial role in extracellular biomolecular interactions that dictate various cellular processes. It also involves in the development of many human diseases. Regardless of recent progress, our current understanding of PTS is still in its infancy. To promote and facilitate relevant studies, a generally applicable method is needed to enable efficient expression of sulfoproteins with defined sulfation sites in live mammalian cells. Here we report the engineering, in vitro biochemical characterization, structural study, and in vivo functional verification of a tyrosyl-tRNA synthetase mutant for the genetic encoding of sulfotyrosine in mammalian cells. We further apply this chemical biology tool to cell-based studies on the role of a sulfation site in the activation of chemokine receptor CXCR4 by its ligand. Our work will not only facilitate cellular studies of PTS, but also paves the way for economical production of sulfated proteins as therapeutic agents in mammalian systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Hollow-core optical fibre sensors for operando Raman spectroscopy investigation of Li-ion battery liquid electrolytes

Improved analytical tools are urgently required to identify degradation and failure mechanisms in Li-ion batteries. However, understanding and ultimately avoiding these detrimental mechanisms requires continuous tracking of complex electrochemical processes in different battery components. Here, we report an operando spectroscopy method that enables monitoring the chemistry of a carbonate-based liquid electrolyte during electrochemical cycling in Li-ion batteries with a graphite anode and a LiNi 0.8 Mn 0.1 Co 0.1 O 2 cathode. By embedding a hollow-core optical fibre probe inside a lab-scale pouch cell, we demonstrate the effective evolution of the liquid electrolyte species by background-free Raman spectroscopy. The analysis of the spectroscopy measurements reveals changes in the ratio of carbonate solvents and electrolyte additives as a function of the cell voltage and show the potential to track the lithium-ion solvation dynamics. The proposed operando methodology contributes to understanding better the current Li-ion battery limitations and paves the way for studies of the degradation mechanisms in different electrochemical energy storage systems.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

High-throughput manufacturing of epitaxial membranes from a single wafer by 2D materials-based layer transfer process

Layer transfer techniques have been extensively explored for semiconductor device fabrication as a path to reduce costs and to form heterogeneously integrated devices. These techniques entail isolating epitaxial layers from an expensive donor wafer to form freestanding membranes. However, current layer transfer processes are still low-throughput and too expensive to be commercially suitable. Here we report a high-throughput layer transfer technique that can produce multiple compound semiconductor membranes from a single wafer. We directly grow two-dimensional (2D) materials on III–N and III–V substrates using epitaxy tools, which enables a scheme comprised of multiple alternating layers of 2D materials and epilayers that can be formed by a single growth run. Each epilayer in the multistack structure is then harvested by layer-by-layer mechanical exfoliation, producing multiple freestanding membranes from a single wafer without involving time-consuming processes such as sacrificial layer etching or wafer polishing. Moreover, atomic-precision exfoliation at the 2D interface allows for the recycling of the wafers for subsequent membrane production, with the potential for greatly reducing the manufacturing cost.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Constraints on lepton number violation with the 2 tonne · year CUORE dataset

Matter-antimatter asymmetry underlines the incompleteness of the current understanding of particle physics. Neutrinoless double-beta decay (0νββ) may help explain this asymmetry while unveiling the Majorana nature of the neutrino. The CUORE (Cryogenic Underground Observatory for Rare Events) experiment searches for 0νββ of 130 Te using a tonne-scale cryogenic calorimeter operated at milli-kelvin temperatures. We report no evidence of 0νββ and place a lower limit on the half-life of T 1/2 > 3.5 × 10 25 years (90% credibility interval) with over 2 tonne·years of TeO 2 exposure. Finally, the tools and techniques developed for this result and the 5-year stable operation of nearly 1000 detectors demonstrate crucial infrastructure for future-generation experiments capable of searching for 0νββ across multiple isotopes.

Adams, D. Q. [Department of Physics and Astronomy,↗

DOE OSTI2023

Energy Equity Opportunities in Distributed Wind Hybrid Systems for Rural Loads

Distributed wind (DW) hybrid systems, or combinations of distributed energy resources with wind technologies, have the potential to provide energy equity benefits for rural loads. However, project developers and end-users do not understand these benefits well. This report outlines energy equity opportunities that result directly from DW-hybrid projects and proposes a framework that demonstrates how to consider equity in the DW-hybrid system, which can enhance existing resilience and valuation tools by incorporating a way to include equity considerations. Energy equity opportunities achievable with DW-hybrid systems for rural loads are defined by the core principles of energy justice for use in a proposed equity framework. As well, a catalog of equity resources, metrics, technology-agnostic frameworks, and best practices are linked in an attached Excel file. Electric cooperatives, technical assistance providers (including national laboratory and DOE staff), DW project developers, and technology providers can use this work to understand, evaluate, and define equitable outcomes for potential DW-hybrid projects.

17 WIND ENERGY↗