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DOE OSTI2022

Towards Automated Design of Corrosion Resistant Alloy Coatings with an Autonomous Scanning Droplet Cell

We present an autonomous scanning droplet cell platform designed for on-demand alloy electrodeposition and real-time electrochemical characterization. Automation and machine learning are currently driving rapid innovation in high-throughput and autonomous materials design and discovery. We present two alloy design vignettes: one focusing on a multi-objective corrosion resistant alloy optimization and a study highlighting the complexity of the multimodal characterization needed to provide insight into the underlying structural and chemical factors that drive observed material behavior. This motivates a close coupling between autonomous research platforms and scientific machine learning methodology that blends mechanistic physical models and black box machine learning models. Lastly, we reflect on our early efforts in on-demand alloy deposition, highlighting some of the challenges. This emerging research area presents new opportunities to accelerate materials synthesis, evaluation, and hence discovery and design.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Mechanically Reinforced Pseudosolid Polyelectrolyte Membranes via Layer-by-Layer Assembly for High-Performing Lithium-Metal Batteries

Ionogels are emerging as high-potential pseudosolid electrolytes for lithium-metal batteries (LMBs), leveraging their intrinsic high ionic conductivity from entrapped ionic liquid (IL) electrolytes. However, their practical application is hindered by poor mechanical strength stemming from the confinement of ILs within a polymer matrix. To address this challenge, the formation of conformal polyion coatings with functional groups is reported to be relevant to LMBs’ application on ionogels, utilizing a layer-by-layer (LbL) assembly strategy. Here, this approach significantly enhances the mechanical strength (Young's modulus and tensile strength) and electrochemical performance of ionogels, owing to the tailored interface modifications introduced by functional groups’ specific conformal polyion coatings. The core of this methodology leverages the inherent ionic structure of ionogels to enable facile interface modification through Coulombic interactions between polyanions and polycations. These conformally coated interface functionalized membranes show improved electrochemical performance when integrated with cathode materials such as LiFePO 4 (LFP) and LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) in an LMB configuration, underscoring their potential for robust, high-conductivity, pseudosolid membranes for LMB applications. These innovative pseudosolid membranes offer improved mechanical and electrochemical properties, leading to higher battery efficiency and safety, making them promising candidates for next-generation LMB technology.

25 ENERGY STORAGE↗

DOE OSTI2025

Tunable Electrochemical Pathway for High-Purity REMs and CMs

This report details a comprehensive research initiative focused on developing a technical research plan for the efficient and sustainable production of rare earth elements (REEs) and critical materials (CMs) from coal-based resources, specifically lignite coal from the Williston Basin in North Dakota. The project’s methodology centers on the design and evaluation of a tunable electrochemical pathway (TEP), an innovative approach aimed at achieving high-purity rare earth oxides (REOs), rare earth salts (RES), and CMs. This research is crucial for addressing the growing demand for these materials in clean energy technologies, electric vehicles, and high-tech applications, while reducing the United States’ reliance on foreign supply chains. The project was structured into four key tasks, each designed to build upon the previous one and contribute to the overarching goal of developing a viable technical research plan.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2026

Cyber Halo Innovation Research Program (CHIRP) Student Research Report: Program Analysis

The Cybersecurity and Space Systems Research Program (CHIRP) conducted multi-year, mission-focused research addressing emerging cybersecurity challenges affecting space and ground systems. Students from California State University San Bernardino (CSUSB), University of Texas El Paso (UTEP), and California State University Dominguez Hills (CSUDH) conducted structured research, developed proof-of-concept demonstrations, participated in applied cybersecurity training, and collaborated with Space Systems Command (SSC), academic, and industry partners. This report documents the research questions, methodologies, findings, demonstrations, and student contributions associated with each cohort. It also summarizes the program’s workforce-development outcomes, including applied cybersecurity training, professional certifications, technical credentials, and partnerships with organizations such as CT Cubed, Inc. and ISC2. Collectively, CHIRP strengthened the space-cybersecurity workforce pipeline and produced research and prototype efforts that may inform future cybersecurity assessments, test and evaluation activities, cyber-range development, acquisition planning, operational training, and mission-assurance initiatives.

McKenzie, Penny L.↗

DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗

DOE OSTI2022

WBS 2.2.1.402 - Wave-SPARC: Systematic Process & Analysis for Reaching Commercialization

Wave-SPARC is empowering the marine energy community with the tools necessary to achieve a significant improvement in techno-economic performance of wave generated grid power. A detailed systems engineering approach simultaneously balances around 100 cost and performance drivers (functional requirements and capabilities) of wave energy converters (WECs). Publicly accessible technology innovation and assessment methods and tools (new to the wave energy sector) have been delivered. They guide technology development trajectories to successful outcomes in less time, at less overall cost, and with less encountered risk. Through the use of these methods and tools along with proven structured inventive techniques the project continues to deliver high potential novel wave energy technology concepts for validation and subsequent development by industry. The intended outcomes are: (1) Invention, assessment, identification, verification and validation of novel and high techno-economic-potential WEC technology concepts to deliver high-confidence "seeds" for subsequent industrial development to full commercial application and economic viability (2) Development and delivery of WEC technology innovation and assessment methodologies and tools and provision of these as services and for free use by industry and the entire sector (3) International collaboration for global best practice alignment of assessment and innovation methods.

innovation↗

DOE OSTI2025

Updating Nuclear Energy Cost Estimates for Net Zero World Initiative

Energy modeling of decarbonized scenarios in integrated energy systems requires nuclear energy parameters that are critical for forecasting, modeling and cost structure analysis. Using updated real-world data has always been a challenge to estimate current nuclear reactors costs and deployment scenarios. Given this, an updated set of parameters for overnight capital costs and operation and maintenance costs are estimated for the Net Zero World initiative using recent reports that provided a vast set of open sources data inputs. This paper follows the methodology developed in the Net Zero World report and applies the new ranges estimated in the Gateway for Accelerated Innovation in Nuclear report that address many of the current challenges in obtaining accurate cost data for advanced nuclear concepts. The final goal is to provide new estimates of the overnight capital costs and operational costs for different countries. The present paper improves the earlier capital cost estimations, building on recent literature that aims to obtain accurate data for modeling and simulation to enhance energy system evaluations and support decision-making in areas like de-carbonization and capacity expansion. Finally, the paper compares the new cost estimates with the old cost results.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

The Technical, Economic, Risk, and Adoption Assessment for Evaluating Work Reduction Opportunities in the Nuclear Industry

Automation and cost-saving initiatives, such as process automation with advances in artificial intelligence, are gaining traction in modernization efforts across the nuclear industry. As these innovations are increasingly adopted, it becomes crucial to evaluate their impacts comprehensively. Various technical and economic attributes, along with risk and human readiness factors, must be achieved to ensure that innovative projects enabling automation and modernization are successful. However, no systematic or integrated framework exists that allows plants to evaluate these innovative projects. To address this gap, the Technical, Economic, Risk, and Adoption (TERA) assessment offers a structured method to evaluate innovative technologies, ensuring solutions meet both operational and safety standards. The TERA framework integrates the disparate perspectives to assess modernization opportunities in nuclear operations. It combines qualitative and quantitative models to evaluate the relationship between performance and business impacts, while also enabling continuous re-evaluation during project development. This approach helps plant owners identify high-priority opportunities, optimize cost savings, and minimize risks, ensuring projects remain on track to achieve desired returns. By providing a comprehensive, systematic methodology, TERA enables informed, data-driven decisions that support successful modernization efforts, enhancing efficiency, safety, and cost savings across nuclear operations. This paper explains the TERA framework and its benefits for the nuclear industry.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Advancing Solar Innovation for Low and Moderate-Income Households (Final Technical Report)

The overarching goal of this project was to deepen the understanding of the social and economic aspects of solar adoption, with a specific eye towards any pathways or barriers that could be identified that directly impact low and moderate-income households. Specific objectives included (1) identifying and assessing significant non-economic barriers that complicate the ability of LMI households to adopt and benefit from solar, even under scenarios with low economic barriers; (2) assessing the differential ability of groups to benefit from solar adoption based on their ability to invest in different solar innovations; (3) explaining why some LMI communities nonetheless experience significantly higher rates of solar adoption and benefit than others; (4) developing a methodological model for generating data addressing key issues to the project; and (5) designing and developing an interactive web portal that aggregates existing datasets, provides researchers trend analysis capabilities, standardizes project protocols for other states and communities; provides the opportunities for researchers using the same protocol in other communities to upload their results; and engages with the general public by providing them the ability to upload their own perspectives and stories of solar technology adoption. Through a common framework for conducting semi-structured field interviews. In partnership with cooperative extension services, in conjunction with survey research and the aggregation of existing solar adoption datasets, this study has identified that currently ,there is a strong values alignment and knowledge access challenge that continues to affect solar adoption. Participants in this study – many of whom are either low or moderate-income and/or live in underserved rural communities do not believe solar is an option where they live or believe solar is appropriate for their lifestyle. This perception challenge is further exacerbated by the absolute dearth of adopters in most communities and a total lack of local marketing for solar energy. What marketing that does exist is geared towards audiences other than those in the participant's community, reinforcing a perception that 22% of survey respondents (n = 1,551) have: that solar energy is not meant for them and their community. Overcoming these serious human challenges pertaining to knowledge and marketing are critical to reducing the customer acquisition costs incurred amongst LMI communities and especially those in rural America where the opportunities solar provides to increase local energy resilience, security, all while engaging in personal stewardship of the planet could align with local values. Community-Based Social Marketing, built in partnership with community leaders and geared towards meeting local visions of ideal life, is a near term opportunity to bridge the gap between local priorities and national market and policy imperatives for solar while moving towards the administration's goals for renewable energy as part of a just and equitable decarbonization program. The tools and methods developed for this study can serve as a template for identifying other specific local challenges for solar adoption in other state, and provide the opportunity for a common data framework for understanding system-wide trends and barriers to achieving uptake of residential solar in communities that may, ultimately, benefit the most from the technology.

14 SOLAR ENERGY↗

DOE OSTI2025

Maturing Rational Design Methodologies and Industry Consensus Engineering Standards: Critical Fastened Joints - Solar PV Industry

Critical structural joints can be seen throughout a solar array and are called upon to secure modules and keep racking assembled and able to resist large demands from winds and snow loads. In the relatively new and fast-growing solar PV industry, the important role these hardware assemblies (e.g. clips, clamps, bolts, nuts, washers) play is not well understood by product designers. Failures with critical structural joints are surprisingly common and point to the need for maturing the engineering and assembly of these joints. The wide variety of design concepts (Figure 2&2) demonstrate interesting and innovative ideas but are lacking the basics of fastener engineering seen in matured industries (e.g. transportation, buildings). Complicating the maturing process for critical structural joints is that they are one component in rack supporting structures that exhibits a systems behavior; each component will affect the other and play a key role in maintaining structural integrity. When wind loads the surface of a module, the underlying racking members deflect and twist which in turn imparts forces back into the joints and into the mounted modules. Often, these supporting rack structures exhibit high deflections and low natural frequencies which amplify the demands placed into the joints even in moderate winds. Current engineering practices and associated structural conventions view solar racking support structures as they would a high mass building that exhibit more static behaviors in wind events. Solar structures are unique from high mass buildings and require the development of solar specific industry engineering consensus standards.

14 SOLAR ENERGY↗

DOE OSTI2025

Applications of visualization technology in the structural sciences

The structural sciences are undergoing a transformation driven by advancements in visualization technologies that aid researchers in understanding and communicating experimental data from complex molecular systems. New applications of integrative structural biological and biophysical approaches add a wide variety of complementary information from a broad range of scientific disciplines. These approaches extend structural biophysical methodologies to enable research by the incorporation of a variety of data streams and utilization of tools like molecular graphics, virtual reality, and machine learning. To redefine how structural data—particularly from cryo-electron microscopy and x-ray crystallography—are fed forward for scientific exploration and communication, the advances in tools for data visualization and interpretation have been critical. By bringing molecular systems into an interactive three-dimensional space, these novel technologies enhance research workflows, facilitate structure-based drug design, and create engaging educational experiences. Taken together, these visualization innovations are essential tools for advancing the field by making concepts more accessible and compelling.

Eng, Edward T. [New York Structural Biology Center↗

DOE OSTI2025

In silico λ-dynamics predicts protein binding specificities to modified RNAs

Abstract RNA modifications shape gene expression through a variety of chemical changes to canonical RNA bases. Although numbering in the hundreds, only a few RNA modifications are well characterized, in part due to the absence of methods to identify modification sites. Antibodies remain a common tool to identify modified RNA and infer modification sites through straightforward applications. However, specificity issues can result in off-target binding and confound conclusions. This work utilizes in silico λ-dynamics to efficiently estimate binding free energy differences of modification-targeting antibodies between a variety of naturally occurring RNA modifications. Crystal structures of inosine and N6-methyladenosine (m6A) targeting antibodies bound to their modified ribonucleosides were determined and served as structural starting points. λ-Dynamics was utilized to predict RNA modifications that permit or inhibit binding to these antibodies. In vitro RNA-antibody binding assays supported the accuracy of these in silico results. High agreement between experimental and computed binding propensities demonstrated that λ-dynamics can serve as a predictive screen for antibody specificity against libraries of RNA modifications. More importantly, this strategy is an innovative way to elucidate how hundreds of known RNA modifications interact with biological molecules without the limitations imposed by in vitro or in vivo methodologies.

Biochemistry & Molecular Biology↗

DOE OSTI2021

High-Performance Deep Learning Toolbox for Genome-Scale Prediction of Protein Structure and Function

Computational biology is one of many scientific disciplines ripe for innovation and acceleration with the advent of high-performance computing (HPC). In recent years, the field of machine learning has also seen significant benefits from adopting HPC practices. In this work, we present a novel HPC pipeline that incorporates various machine-learning approaches for structure-based functional annotation of proteins on the scale of whole genomes. Our pipeline makes extensive use of deep learning and provides computational insights into best practices for training advanced deep-learning models for high-throughput data such as proteomics data. We showcase methodologies our pipeline currently supports and detail future tasks for our pipeline to envelop, including large-scale sequence comparison using SAdLSA and prediction of protein tertiary structures using AlphaFold2.

Gao, Mu↗

DOE OSTI2025

AI-powered exploration of molecular vibrations, phonons, and spectroscopy

The vibrational dynamics of molecules and solids play a critical role in defining material properties, particularly their thermal behaviors. However, theoretical calculations of these dynamics are often computationally intensive, while experimental approaches can be technically complex and resource-demanding. Recent advancements in data-driven artificial intelligence (AI) methodologies have substantially enhanced the efficiency of these studies. This review explores the latest progress in AI-driven methods for investigating atomic vibrations, emphasizing their role in accelerating computations and enabling rapid predictions of lattice dynamics, phonon behaviors, molecular dynamics, and vibrational spectra. Key developments are discussed, including advancements in databases, structural representations, machine-learning interatomic potentials, graph neural networks, and other emerging approaches. Compared to traditional techniques, AI methods exhibit transformative potential, dramatically improving the efficiency and scope of research in materials science. The review concludes by highlighting the promising future of AI-driven innovations in the study of atomic vibrations.

Han, Bowen [Oak Ridge National Laboratory (ORNL), ↗

DOE OSTI2023

All polymer microfluidic chips—A fixed target sample delivery workhorse for serial crystallography

The development of x-ray free electron laser (XFEL) light sources and serial crystallography methodologies has led to a revolution in protein crystallography, enabling the determination of previously unobtainable protein structures and near-atomic resolution of otherwise poorly diffracting protein crystals. However, to utilize XFEL sources efficiently demands the continuous, rapid delivery of a large number of difficult-to-handle microcrystals to the x-ray beam. A recently developed fixed-target system, in which crystals of interest are enclosed within a sample holder, which is rastered through the x-ray beam, is discussed in detail in this Perspective. The fixed target is easy to use, maintains sample hydration, and can be readily modified to allow a broad range of sample types and different beamline requirements. Recent innovations demonstrate the potential of such microfluidic-based fixed targets to be an all-around “workhorse” for serial crystallography measurements. In conclusion, this Perspective will summarize recent advancements in microfluidic fixed targets for serial crystallography, examine needs for future development, and guide users in designing, choosing, and utilizing a fixed-target sample delivery device for their system.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Structural Health Monitoring of Microreactor Safety Systems Using Convolutional Neural Networks

Microreactors, a class of modular reactors with net power output of less than 20 MWth, have innovative applications in nuclear and nonnuclear industries due to their portability, reliability, resilience, and high capacity factors. In order to operate microreactors on a wider scale, it is essential to bring down maintenance life-cycle costs while ensuring the integrity of operating such systems. Autonomous operations in microreactors using augmented digital-twin (DT) technology can serve as a cost-effective solution by increasing awareness about the system’s health. Structural health monitoring (SHM) is a key component of nuclear DT frameworks. Artificial neural networks can be beneficial to detect degradation in the nuclear safety systems, such as piping equipment systems, by monitoring the sensor data obtained from the plant and its corresponding structures, systems and components. In this report, an SHM methodology is presented which uses convolutional neural networks to determine degraded locations and their corresponding degradation-severity levels at various locations of nuclear piping equipment systems. A simple pipe system, subjected to seismic loads, is selected to design the post-hazard SHM framework. The effectiveness of the proposed SHM methodology is demonstrated by obtaining high accuracy in detecting degraded locations as well as the severity levels.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

From Bricks to Clicks: Mapping the White Space in Building Innovation

It is a critical national imperative to transform the buildings sector, yet innovation is impeded by deployment failures that leave promising technologies stranded. Conventional market reports and techno-economic analysis provide an insufficient understanding of markets and resource allocation for emerging building technologies. They omit crucial commercialization factors such as ecosystem maturity and adoption friction, where the coordinated participation of a network of suppliers, contractors, financiers, regulators, and integrators is required to scale solutions. This study addresses these gaps by introducing an evaluation framework grounded in front-line data from six years of the DOE's IMPEL incubator, comprising experience from 300 building-sector innovators and the adjacent, complex ecosystem. Our methodology synthesizes top-down market analysis with bottom-up, practitioner-level data across five megatrends: (M1) Affordable materials and industrialized construction; (M2) Healthy and efficient mechanical systems; (M3) Intelligent building operations; (M4) Buildings as grid assets; and (M5) High-density power and cooling for data centers and therein identify twelve "white space" technology opportunities. Next, we develop a multi-criteria scoring rubric to rank these opportunities based on parameters, i.e., Affordability, Quality of Life, Reliability, and Security, yielding composite ‘Demand’ and ‘Maturity’ indices. Our results indicate that the most significant white spaces may not be incremental products but a new class of ‘Ecosystem Enablers’, such as logistics platforms, orchestration layers, and automated compliance software that solve structural deployment gaps. This paper summarizes this transparent, evidence-based, practitioner-informed evaluation framework for policymakers and investors to re-evaluate policy and resource allocation and unlock scalable market transformation.

Singh, Reshma↗

DOE OSTI2026

Maximizing machine learning interatomic potential transferability for the discovery of the novel stellated octadecagon Bi18-Pt24 cage structure

Achieving true transferability remains the central challenge for Machine Learning Interatomic Potentials (ML-IAPs) in modeling complex bimetallic nanoclusters across their vast potential energy surfaces. We systematically investigate data selection strategies to optimize the Chebyshev Interaction Model for Efficient Simulation (ChIMES) potential for the Bi-Pt nanoclusters by comparing three innovative sampling methods: Principal Component Analysis (PCA)/k-means (structural diversity), t-distributedStochasticNeighborEmbedding (t-SNE)/k-means (force-space diversity), and hierarchical clustering. Quantitatively, the PCA/k-means strategy proved most effective for global accuracy, yielding the lowest force errors and achieving energy root mean square errors (RMSE) values competitive with Density Functional Theory (DFT), demonstrating excellent accuracy (19.16meV/atom). Structural validation on 34 unique DFT-optimized isomers further confirmed the potential’s high fidelity, with the best model PCA/k-means reproducing structures with an average root mean square deviation (RMSD) of 0.10 Å. However, the t-SNE methods, by maximizing diversity in the force space, demonstrated superior extrapolative power, leading to the more precise prediction of a novel stellated octadecagon Bi18⁢Pt24 cage structure, demonstrating the potential for exploring previously unseen morphologies. Our results establish a clear methodology for strategic data sampling that successfully maximizes ML-IAP transferability, providing an accurate and computationally efficient tool that accelerates the theoretical discovery of complex bimetallic architectures.

Vangheluwe, Raphaël [Université Paris-Saclay, CNRS↗