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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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Application of Linear Additive Conditions for Near-Infrared Diffuse Reflectance Absorption Spectroscopy

Determining the homogeneity of material mixing in real time during product processing is critical for quality control. According to the Kubelka–Munk (K-M) function of diffuse reflectance absorption spectrum, absorbance (A) is approximately linear with the content of the components when the sample scattering coefficient (S) is in a certain range. The S is determined by the particle size of powder samples. Therefore, this study determined particle size ranges that satisfy linear additivity in near-infrared diffuse reflectance spectroscopy (NIRDRS). Thus, the proposed NIRDRS analysis technique can be used to determine the homogeneity of material mixes or analyze the percentages of the components in the mixture. In this study, vitamin B3 and vitamin C were used for preparing mixed samples with varying percentages. The experimental results revealed that linear additivity is satisfied when the powder particle size is in the range of less than 280, 280–450, and 450–900 μm. When the confidence level is 0.01, the actual mixed spectra are not significantly different from the “simulated mixed spectra” constructed by linear addition, with their relative deviations less than 1.08%. The absolute errors of the actual and analytic percentages were within 2.98% for each component in the mixtures. The above conclusions also hold for sorghum, which has a complex material composition. Statistical models cannot analyze the percentages of components in the mixture. In contrast, linear addition and direct calibration approach avoids the use of a large number of samples for statistical modeling and analyze the percentages of mixed samples. Meanwhile, it can be used to discriminate and analyze the material mixing uniformity by building a mechanistic model.

Feng, Zhiyue↗
DOE OSTI2021

AGGREGATE: dAta-driven modelinG preservinG contRollable dEr for outaGe mAnagemenT and rEsiliency (Final Report)

The AGGREGATE project team successfully developed and validated various modules for outage management. Brief summaries of each module are provided to showcase their strength for outage management and restoration for a distribution system with a high penetration of connected distribution energy resources (DERs). In recent years, inverter-based DERs have been widely deployed in distribution system. A most of behind-the-meter (BTM) solar power generation is not visible to the utility. The data-driven DER and load estimation modules are using machine learning (ML) and artificial intelligence (AI) to manage this issue, which provides an opportunity for distribution system operators (DSOs) to operate systems and make decisions in real-time for a distribution system with a high penetration of DERs deployed. Also, the estimated DER and true load can be further leveraged in network aggregation and cold-load pick up estimation for reducing the computing complexity and providing for fast restoration. After load demand and DER power generations have been estimated, the information will support topology and state estimation (SE). The topology estimation module demonstrated the viability of mixed integer linear programming (MILP) formulation to estimate the most likely operational radial topology and outage sections using power flow measurements, historical/estimated load and DERs data and smart meter ping measurements. Formulation includes continuous (power flow, load and DERs data) and binary measurements (smart meter ping measurements) in a single formulation. Errors in continuous data and binary data are modeled as normal distribution and Bernoulli distribution, respectively. In the future distribution grid, the power injection from controllable DERs will be essential for efficient and resilient grid operation. However, determining the optimal DER injections and restoration actions is dependent on knowledge of the system states. State estimation (SE), already the cornerstone of transmission energy management systems, will become commonplace in distribution management systems as more measurements become available from deployment of automated metering infrastructure (AMI). Observability analysis is the first step in SE, as it determines the sufficiency of the available measurements for accurately estimating the current system states. A new type of pseudo-measurement called a Correlational Measurement (CM) is introduced in this module, to enhance the observability of the system to enable more accurate SE. CMs encapsulate knowledge of correlation between demand patterns for similar classes of loads as well as injection patterns for same-technology renewable DERs. During grid contingency scenarios, DERs have been traditionally disconnected, without any fault ride-through capabilities. However, with new regulations and better technology, it is feasible for these resources to contribute to the grid’s restoration after an adverse event and hence enhance resilience. The controllability module proposes a two-step restoration scheme for the power system restoration process by leveraging additional degrees of freedom in power electronics interfaced DERs for mitigating voltage problems. In a resilience mode without the utility system, the distribution grid relies on DERs to serve critical load. In such a severe event with multiple faults on the distribution feeders, actuation of various protective devices (PDs) divides the distribution system into electrical islands. The undetected actuated PDs due to fault current contributions from DERs can delay the restoration process, thereby reducing the system resilience. The Advanced Outage Management (AOM) and the Advanced Feeder Restoration (AFR) modules developed in this project provide improved system resilience with multiple DERs. AOM identifies the faulted sections and actuated PDs in a distribution system with DERs by incorporating smart meter data. The most credible outage scenario including fault locations, PD actuations, and fault indicator (FI) failures is identified by a set of binary integer linear programming incorporating hypotheses. The AFR module serves to restore a distribution system with available energy resources taking into consideration the availability of utility sources and DERs. By partitioning the system into islands, critical load will be served with the available generation resources within islands based on the solution of a MILP. When the utility systems become available, the optimal path will be determined by a spanning tree search algorithm that reconnects these islands back to substations and restores the remaining load. The transmission and distribution (T&D) co-simulation module was used to validate the effect of a control action performed on the distribution side assets as it propagates to the transmission side. This ensures that the control action performed results in a feasible operating point on both the transmission and the distribution system. In addition to validation, the team used the T&D co-simulation module to demonstrate how distribution system assets can be used to mitigate issues on the transmission system. Specifically, the team demonstrated that appropriate switching operations on the distribution side can alleviate the line overload condition on the transmission side without causing new operational constraint violations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Using AI Simulations to Dynamically Model Multi-agent Multi-team Energy Systems

The complexity of energy systems is well known as they are complex and intricate systems. As a result, many extant studies have used many simplifications or generalizations that do not accurately reflect the nature of this complex system. In particular, most HVAC systems are modeled as a single unit, or several large units, rather than as a hierarchical composite (e.g., as a floor rather than as a collection of disparate rooms). The net result of this is that the simulations are too generic to perform meaningful analysis, machine learning, or integrated simulation. We propose using a multi-agent multi-team strategic simulations framework called SiMAMT to better define, model, simulate, and learn the HVAC environment. SiMAMT allows us to create distinct models for each type of room, hierarchically aggregate them into units (like floors, or sections), and then into larger sets (like buildings or a campus), and then perform a simulation that interacts with each sub-element individually, the teams of sub-elements collectively, and the entire set in aggregation. Further, and most importantly, we additionally model another ‘team’ within the simulation framework - the users of the systems. Again, each individual is modeled distinctly, aggregated into sub-sets, then collected into large sets. Each user, or agent, is performing on their own but with respect to the larger team goals. This provides a simulation that has a much higher model fidelity and more applicable results that match the real-world.

Franklin, D. Michael↗
DOE OSTI2021

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Sensitivity analysis of a layered piezoelectric system using ZFEM

The complex variable finite element method (ZFEM) is a numerical technique which aims to find the partial derivatives of the independent variables with respect to variation in dependent parameters declared in the physics. This is done by combining the complex Taylor series expansion within the weak formulation of the governing equation in a coupled system of linear equations forming a complex valued block matrix given by the Cauchy–Riemann matrix representation. In this work, two-dimensional linear first-order elements have been implemented in ZFEM to predict the design derivatives of the mechanical displacement field and the voltage potential field for a layered piezoelectric system in a steady-state study with Dirichlet boundary condition applied at the top and bottom edges of the geometry. This approach allows the standard FEM solution to quantify the sensitivity of the mechanical displacement and voltage potential fields with respect to small variations in the material properties through the information obtained from the computation of the derivatives. The domain is formed by a layered body with PZT-4 and PZT-5 stacked together. For result verification, the numerical solution obtained with ZFEM was compared to results from a commercial FEM package and the solution from the imaginary part was compared to the exact solution of a well-known benchmark problem. In conclusion, comparison of the results showed good agreement for both the real and imaginary parts of the solution and the largest sensitivities were found in PZT-5 specifically in C 13 , C 33 , and ε 33 .

42 ENGINEERING↗
DOE OSTI2026

Knowledge Graph for End-to-End Traceability of an Integrated Human-Earth System Model

Integrated human-Earth system models inform energy-water-land system dynamics and policies, yet their results are difficult to trace through input-data, model structure, scenario configurations, and solved outputs. Because this information is siloed across disconnected artifacts, process-based IAMs have historically lacked a unified, queryable representation. Such lack of traceability prevents researchers from systematically isolating the multi-sector drivers of complex outcomes (such as tracing water-scarcity results back to distant energy-system dynamics) or conducting holistic uncertainty attribution across hundreds of interacting parameters. To address this concern, our work documents the software engineering process of a knowledge graph that unifies these four layers for the Global Change Analysis Model (GCAM-USA_Reference scenario, GCAM v9.1). The graph was built as a relational property graph in DuckDB from the run’s own artifacts: the input-preparation dependency map (gcamdata chunk map), the model’s XML input files, the run configuration, and the results database (BaseX), successfully mapping the model’s declared structure. The resulting graph comprises 204,321 nodes and 1,687,814 edges across 16 node types and 15 edge types, with approximately 16.3 million time-series values stored separately to maintain structural efficiency. To ensure representation fidelity, every edge carries an epistemic-status annotation recording the warrant for the relationship (structural, provenance, dependency, or model-derived), and a machine-readable provenance ledger classifying the origin of every schema element. Evaluation against a fixed five-benchmark suite with locked baselines reports zero structural orphans, zero dangling edge endpoints, and 100% of output-producing technologies traceable to raw input files. Two interactive interfaces present the graph, including a serverless browser application built on DuckDB-Wasm. By establishing the first end-to-end provenance framework for an IAM, this work enables researchers and scientists to systematically audit complex policy scenarios, debug model structures, and trace policy-relevant outputs to their data origins in real time.

Artifical Intelligence↗
DOE OSTI2023

The importance of capturing power system operational details in resource adequacy assessments

Traditional methods for assessing the resource adequacy (RA) of a power system are becoming obsolete due to emerging trends such as the increasing deployment of variable renewable energy and storage. Consequently, analysts are recommending that RA be assessed using a Monte Carlo simulation approach that models chronological power system operations over many instances of possible operating conditions. However, this approach is necessarily more complex and computationally demanding, which is an obstacle to real-world implementation. Here, in this study, we investigate which operational details of power systems are important to capture in order to accurately evaluate a system's RA, versus details that add complexity but do not meaningfully affect RA results. To do so, we develop a probabilistic RA assessment framework by adapting an existing production cost model and apply it to a case study based on the IEEE Reliability Test System. Our results indicate that multi-year data, storage dispatch, and transmission limits are key details to incorporate. Accurate RA results can be obtained using non-economic dispatch strategies as long as they are coordinated with detailed operational strategies. We also demonstrate how popular expectation-based RA metrics can mask important differences in the characteristics of loss of load events.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Immersive Scientific Visualization of Molten-Salt Reactor Waste Characteristics Using Virtual Reality

Immersive visualization is changing how we explore, communicate, and understand complex scientific systems. In nuclear energy, an area in which data are often multidimensional, time-dependent, and difficult to interpret, virtual reality (VR) represents a powerful and intuitive informational medium. This work introduces a VR-based platform that visualizes the post-shutdown behavior and waste management lifecycle of molten-salt reactors (MSRs), a next-generation reactor type with unique operational and safety characteristics. The platform, built in Unity, is streamed on the Meta Quest 3 headset. It transforms high-fidelity simulation data into an interactive, immersive experience. Users can explore time-dependent reactor characteristics such as nuclide decay, which is a key factor for evaluating reactor waste strategies. The datasets were generated using the MOOSE (Multiphysics Object-Oriented Simulation Environment) framework and then processed through ParaView scripting for smooth integration into Unity. From a visualization standpoint, the platform emphasizes spatial storytelling, temporal exploration, and user-centered interaction. Users can navigate 3D reactor geometries, slice through volumetric data, and manipulate time to observe how physical phenomena evolve. Real-scale rendering and embodied interaction make the experience feel tangible. The interface is designed to be accessible, even to those without nuclear or simulation expertise. This lowers the barrier for stakeholders, policymakers, and the general public, while still supporting expert analysis and collaborative decision-making. This work shows how immersive visualization can function as both a scientific tool and a communication interface. By integrating simulation, processing, and visualization into a cohesive workflow, we offer a scalable framework for immersive scientific storytelling. The modular design supports future extensions to other reactor types and lifecycle stages, from shutdown to long-term storage, making the platform adaptable for both research and outreach.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Comparative Analysis of Model Predictive Control and MPC-Informed Rule-Based Control for Thermal Storage Operation in Ultra-Low Temperature 4th Generation District Heating Networks

The integration of thermal storage and heat pumps in district heating networks (DHNs) can significantly enhance operational flexibility and energy efficiency; however, the practical deployment of advanced control strategies is often hindered by forecasting requirements and computational complexity. This study presents a comparative analysis of thermal storage control strategies in an ultra-low-temperature fourth-generation DHN, focusing on the development of a simplified rule-based control (RBC) explicitly informed by Model Predictive Control (MPC) behavior. The proposed methodology systematically analyzes the charging and discharging decisions of an MPC-controlled system under ideal forecasting conditions and extracts recurrent control patterns as a function of key system variables, including outdoor temperature, thermal demand, and electricity price. These patterns are translated into a set of structured time- and condition-based rules, resulting in an MPC-informed RBC that embeds predictive insights while preserving implementation simplicity and operational transparency. The approach is validated on a realistic mixed-use urban district in Denver, Colorado, USA, equipped with a centralized air-source heat pump, distributed water-to-water heat pumps, and a central thermal storage unit. Results show that the tuned RBC attains approximately 96% of ideal MPC economic performance (-27% of costs), preserves values of technical and environmental indicators (reduction only of 2-3%), and substantially reduces complexity. Sensitivity analyses further demonstrate the robustness of the RBC under varying operational conditions (i.e., ambient temperature, electricity price). Overall, the study demonstrates that MPC-informed rule-based control represents an effective trade-off between control performance and real-world applicability, enabling the integration of additional system components while maintaining simplicity, robustness, and ease of implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Techno-Economic Analysis for the Addition of a Thermal Energy Storage System to a Central Plant

Increasing energy demand and rising peak loads present significant challenges for energy management in commercial and institutional settings. As climate change drives greater cooling needs, central plants must navigate the complex tradeoffs between operational efficiency, cost control, and grid stability. Thermal energy storage (TES) systems offer a viable solution by shifting energy consumption from peak to off-peak periods, thereby reducing peak demand, lowering utility expenses, and improving grid resilience. However, the success of TES implementation hinges on appropriate system sizing, effective control strategies, and alignment with local utility rate structures. This article presents a techno-economic analysis of integrating a chilled water TES system into the central plant at California State University, Dominguez Hills. Drawing on historical load profiles and utility tariffs, we assess three TES sizing approaches and their corresponding control strategies from both energy and economic perspectives. This article utilizes a model-based approach to assess the impact of TES sizing and control strategies on the techno-economic feasibility of integrating TES into an existing central plant. The models employed for this analysis were calibrated using 4 years of historical data. Here, the results demonstrated that utility tariffs and the campus's operational profiles dictate the most feasible sizing and control methods. The findings offer valuable insights for institutions and commercial building managers exploring sustainable energy solutions. By demonstrating how optimized TES strategies can improve operational efficiency while achieving financial savings, this study highlights the potential for TES to align performance with cost effectiveness in real-world applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Deep learning uncertainty quantification for clinical text classification

Machine learning algorithms are expected to work side-by-side with humans in decision-making pipelines. Thus, the ability of classifiers to make reliable decisions is of paramount importance. Deep neural networks (DNNs) represent the state-of-the-art models to address real-world classification. Although the strength of activation in DNNs is often correlated with the network’s confidence, in-depth analyses are needed to establish whether they are well calibrated. In this paper, we demonstrate the use of DNN-based classification tools to benefit cancer registries by automating information extraction of disease at diagnosis and at surgery from electronic text pathology reports from the US National Cancer Institute (NCI) Surveillance, Epidemiology, and End Results (SEER) population-based cancer registries. In particular, we introduce multiple methods for selective classification to achieve a target level of accuracy on multiple classification tasks while minimizing the rejection amount—that is, the number of electronic pathology reports for which the model’s predictions are unreliable. We evaluate the proposed methods by comparing our approach with the current in-house deep learning-based abstaining classifier. Overall, all the proposed selective classification methods effectively allow for achieving the targeted level of accuracy or higher in a trade-off analysis aimed to minimize the rejection rate. On in-distribution validation and holdout test data, with all the proposed methods, we achieve on all tasks the required target level of accuracy with a lower rejection rate than the deep abstaining classifier (DAC). Interpreting the results for the out-of-distribution test data is more complex; nevertheless, in this case as well, the rejection rate from the best among the proposed methods achieving 97% accuracy or higher is lower than the rejection rate based on the DAC. We show that although both approaches can flag those samples that should be manually reviewed and labeled by human annotators, the newly proposed methods retain a larger fraction and do so without retraining—thus offering a reduced computational cost compared with the in-house deep learning-based abstaining classifier.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Development of Multiresolution Capabilities for the Holistic Energy Resource Optimization Network (HERON) tool A progress update

INL researchers work on technoeconomic analyses for integrated energy systems (IES) using the Framework for Optimization of ResourCes and Economics (FORCE). Within FORCE, researchers use the Holistic Energy Resource Optimization Network (HERON) tool to conduct optimization of grid portfolios under uncertain market conditions. These optimizations determine optimal capacities for all IES components and strategies for resource dispatch which maximize some economic metric (e.g., net present value). Resource dispatch occurs on finer timescales (typically hours) and thus are asked to respond to a given time series (e.g. hourly load demand profiles for a grid, or pre-determined electricity prices). Volatile and complex bidding dynamics as well as poorly forecasted weather events within deregulated markets add uncertainty to the time series; FORCE can address this uncertainty by training a reduced order model on historical time series and generate unique synthetic time series which represent individual scenarios or realizations of the market. The IES configuration can be simulated under these different sampled realizations and a stochastic optimization is conducted which optimizes the expected value of the desired economic metric. The training of a synthetic time series generator is limited by the chosen time resolution; dynamics can occur on different time scales. Seasonal demand trends can dominate faster dynamical events (such as power outages from certain sectors or severe weather events) which might not get captured correctly by the trained model. In this report, we investigate different ways of addressing the training and generation of time series on multiple time scales using three main algorithms: wavelet decomposition, dynamic mode decomposition, and generative adversarial networks for time series. We demonstrate a time series analysis that yields information on not just the frequency space but also temporal space: where a fast Fourier transform can provide what frequencies dominate, the new algorithms can provide when the frequencies dominate as well. These analyses can help improve IES optimization by allowing researchers to couple simulations at different timescales when it is most needed - seasonal, day-ahead, and real time optimization - with greater computational efficiency. Future work will include implementation of a subset of the proposed algorithms into the FORCE toolset and application of these analyses into multiple timescale optimization.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Even Higher-Level Synthesis: An Exploration of AI Hardware Accelerators using HLS4ML

With the rise of artificial intelligence, the popularization of deep learning, and a constantly evolving industry, the demand for flexible and efficient tools has never been greater. As algorithms grow more complex, their runtime and energy consumption increase exponentially. Customized hardware accelerators, long used for specific mathematical operations, remain essential for managing modern applications' computational and power demands. Hardware accelerators can speed up complex computations by orders of magnitude, but their manual design and verification processes are often challenging and time-consuming. High-Level Synthesis (HLS) provides a solution by transforming high-level algorithm descriptions, typically written in C++ or SystemC, into synthesizable RTL suitable for hardware implementation. This approach reduces development time for RTL engineers while offering flexibility beyond what traditional handwritten RTL can provide. We extended this capability to the machine-learning domain with the open-source framework hls4ml, which allows neural networks trained in Python frameworks like Tensorflow or PyTorch to be synthesized into efficient hardware representations for the traditional FPGA and ASIC flows. This breakthrough addresses the growing need for reduced design turnaround and easy verification of ML hardware accelerators with low latency and power efficiency constraints. During this tutorial, we will demonstrate how Python complements HLS by simplifying the ML design process, bridging the gap between software and hardware development. Attendees will explore how we translate neural networks modeled in Python into fixed-point C++ models suitable for HLS workflows. We will dive into strategies like Value-Range Analysis and Quantization-Aware Training, which optimize these designs for deployment and evaluate their accuracy, power consumption, and energy efficiency. To exemplify these concepts, experts from Fermilab will share their experiences applying this technology to high-energy physics experiments, where real-time, low-latency processing is critical. Over the years, Fermilab engineers have demonstrated how deep neural networks, optimized for hardware using hls4ml, can meet the stringent requirements of trigger systems at the CERN Large Hadron Collider. These systems rely on rapid decision-making to process immense data volumes while retaining only the most relevant events for further analysis. The application of hls4ml has also been extended to innovative technologies like smart pixel arrays. These smart pixels integrate ML inference capabilities directly into sensor devices, enabling localized data processing at the pixel level. This approach drastically reduces the need to transmit raw data to external processing units, significantly decreasing power consumption and latency. By embedding neural networks within the pixel architecture, the smart pixels can identify and prioritize relevant data in real time, providing a highly efficient solution for edge computing in scenarios such as particle detectors and imaging systems. Fermilab's work highlights the potential of hardware-accelerated ML in scenarios where both speed and power efficiency are mission-critical. Through this tutorial, attendees will gain valuable insights into the challenges and solutions of deploying ML in hardware. Understanding how HLS and hls4ml streamline the development of neural network-based hardware accelerators is fundamental for the industry's future. Participants will learn how these technologies are shaping the future of AI and scientific computing.

Di Guglielmo, Giuseppe [Fermilab]↗
DOE OSTI2020

Decoupling copolymer, lipid and carbon nanotube interactions in hybrid, biomimetic vesicles

Bilayer vesicles that mimic a real biological cell can be tailored to carry out a specific function by manipulating the molecular composition of the amphiphiles. These bio-inspired and bio-mimetic structures are increasingly being employed for a number of applications from drug delivery to water purification and beyond. Complex hybrid bilayers are the key building blocks for fully synthetic vesicles that can mimic biological cell membranes, which often contain a wide variety of molecular species. While the assembly and morpholgy of pure phospholid bilayer vesicles is well understood, the functionality and structure dramaticlly changes when copolymer and/or carbon nanotube porins (CNTP) are added. The aim of this study is to understand how the collective molecular interactions within hybrid vesicles affect their nanoscale structure and properties. In situ small and wide angle X-ray scattering (SAXS/WAXS) and molecular dynamics simulations (MD) are used to investigate the morphological effect of molecular interactions between polybutadiene polyethylene oxide, lipids and carbon nanotubes (CNT) within the hybrid vesicle bilayer. Within the lipid/copolymer system, the hybrid bilayer morphology transitions from phase separated lipid and compressed copolymer at low copolymer loadings to a mixed bilayer where opposing lipids are mostly separated from the inner region. This transition begins between 60 wt% and 70 wt%, with full homogenization observed by 80 wt% copolymer. The incorporation of CNT into the hybrid vesicles increases the bilayer thickness and enhances the bilayer symmetry. Analysis of the WAXS and MD indicate that the CNT–dioleoyl interactions are much stronger than the CNT–polybutadiene.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗
DOE OSTI2024

Enhancing Biopreparedness through a Model System to Understand the Molecular Mechanisms that Lead to Pathogenesis and Disease Transmission: NW-BRaVE

The science of biopreparedness to counter biological threats hinges on understanding the fundamental principles and molecular mechanisms that lead to pathogenesis and disease transmission. Our vision to address this challenge is to create a powerful and user-friendly platform to elucidate the fundamental principles of how molecular interactions drive pathogen-host relationships and host shifts. We will enable groundbreaking discoveries by integrating a wide range of structural, genomics, proteomics, and other advanced omics measurements, along with evolutionary and artificial intelligence predictions. To make sure the system is applicable to real-world problems, we will develop it in the context of a tractable model system, the small, abundant, and accessible photosynthetic cyanobacteria and their constantly co-adapting viral pathogens, cyanophages. This model will maintain the system’s applicability to real-world problems and techniques, but the overall focus will be on elucidating general principles of detecting, assessing, and surveilling molecular interaction, adaptation, and coevolution that are system agnostic and therefore extensible to other viral-host interactions. Our overall objectives are to (1) identify the molecular complexes that comprise the cyanobacteria redox macromolecular subsystem and how they dynamically change with bacteriophage infection in situ, using cryo-electron tomography; (2) profile regulatory changes during infection using proteomics, multiomics, and experimental validation, and integrate the data with in situ structures; (3) use genomics and metagenomics to determine environmental and population factors across time scales that impact the interactions between marine cyanobacteria and their cyanophage parasites, predicting the evolutionary origins of in situ structural and functional interactions, convergence and coevolution; and (4) develop a data integration and transformation platform that facilitates the integration of in situ, proteomic, and evolutionary measurements of molecular interactions to surveil diverse hosts and parasites in various environmental contexts. These objectives address Focus Area 2 Reveal Molecular Interactions Across Biological Scales for Design of Targeted Interventions. Our powerful and user-friendly platform will enhance connections between the often-siloed fields of structure, molecular phenotype, and evolutionary genomics that are key to biopreparedness, but in need of integration (Figure 1). We will build an integrated navigation tool to facilitate the effective use of globally distributed experimental data for integrated analysis and predictive modeling. The project will develop, implement, and test a platform to assess host-pathogen molecular interactions, adaptation to hosts and host shifts, and coevolution between hosts and pathogens, successfully impacting the research community by revolutionizing abilities to study any host-pathogen interaction, encourage diverse community contributions, and gain fundamental insights into how proteins adapt to new contexts. This ability will be critical for designing early interventions to address future threats. We will build surveillance training capability, aiming for a fair and equitable response to future pandemics and biothreats.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

AATTENUATION—The Atmospheric Attenuation Model for CSP Tower Plants: A Look-Up Table for Operational Implementation

Attenuation of solar radiation between the receiver and the heliostat field in concentrated solar power (CSP) tower plants can reduce the overall system performance significantly. The attenuation varies strongly with time and the average attenuation at different sites might also vary strongly from each other. If no site specific attenuation data is available, the optimal plant design cannot be determined and rough estimations of the attenuation effect are required leading to high uncertainties of yield analysis calculations. The attenuation is caused mainly by water vapor content and aerosol particles in the lower atmospheric layer above ground. Although several on-site measurement systems have been developed during recent years, attenuation data sets are usually not available to be included during the plant project development. An Atmospheric Attenuation (AATTENUATION) model to derive the atmospheric transmittance between a heliostat and receiver on the basis of common direct normal irradiance (DNI), temperature, relative humidity, and barometric pressure measurements was developed and validated by the authors earlier. The model allows the accurate estimation of attenuation for sites with low attenuation and gives an estimation of the attenuation for less clear sites. However, the site-dependent coefficients of the AATTENUATION model had to be developed individually for each site of interest, which required time-consuming radiative transfer simulations, considering the exact location and altitude, as well as the pre-dominant aerosol type at the location. This strongly limited the application of the model despite its typically available input data. In this manuscript, a look-up table (LUT) is presented which enables the application of the AATTENUATION model at the site of interest without the necessity to perform the according complex radiative transfer calculations for each site individually. This enables the application of the AATTENUATION model for virtually all resource assessments for tower plants and in an operational mode in real time within plant monitoring systems around the world. The LUT also facilitates the generation of solar attenuation maps on the basis of long-term meteorological data sets which can be considered during resource assessment for CSP tower plant projects. The LUTs are provided together with this manuscript as supplementary files. The LUT for the AATTENUATION model was developed for a solar zenith angle (SZA) grid of 1°, an altitude grid of 100 m, 7 different standard aerosol types and the standard AFGL atmospheres for mid-latitudes and the tropics. The LUT was tested against the original version of the AATTENUATION model at 4 sites in Morocco and Spain, and it was found that the additional uncertainty introduced by the application of the LUT is negligible. With the information of latitude, longitude, altitude above mean sea level, DNI, relative humidity (RH), ambient temperature (Tair), and barometric pressure (bp), the attenuation can be now derived easily for each site of interest.

14 SOLAR ENERGY↗
DOE OSTI2024

Efficient Anomaly Detection Driven By Different Machine Learning Architectures And Models

The rapid growth and ubiquitous adoption of the internet and cyber-physical systems (CPS) have fundamentally transformed modern communication, work, and human-system interactions. While networks now form the backbone of critical digital ecosystems, enabling seamless data transmission across diverse, interconnected systems, this increased connectivity also expands the attack surface, making real-time detection of network intrusions and anomalies a pressing challenge. Detecting unusual activities within network infrastructure requires advanced data traffic analysis to differentiate between legitimate and malicious interactions. Traditional approaches to network anomaly detectionâ??such as rule-based and signature-based systemsâ??often depend on predefined patterns to identify known anomalies, limiting their effectiveness against emerging, stealthy, or previously unseen threats. These conventional methods suffer from high false alarm rates and fail to adapt to the ever-evolving nature of network traffic, particularly in large-scale, decentralized environments where data volume, velocity, and variety are constantly increasing. This dissertation presents artificial intelligence (AI)-driven approaches to anomaly detection that leverage graphics processing unit (GPU)-enabled high-performance computing (HPC) platforms for processing massive network traffic data and monitoring the components of cyber-physical systems (CPS) for potentially hazardous conditions. The research advances several key contributions: (1) Designing efficient machine learning techniques for CPS condition monitoring and anomaly detection; (2) enabling federated learning (FL) frameworks that enable distributed detection while preserving data privacy and system resilience; (3) exploring graph-based methodologies combining graph neural networks (GNN) and graph machine learning (ML) approaches for the Internet of Things (IoT) and automotive network security, and (4) performing distributed edge computing optimizations that integrate FL with scalable technologies for reduced communication overhead. Through extensive experiments, these methodologies demonstrate that complex anomaly detection and condition monitoring tasks can be achieved while balancing computational efficiency and detection accuracy through fine-grained network information processing. The frameworks developed in this research establish a robust foundation for network anomaly detection, providing scalable, adaptive, and privacy-preserving solutions for safeguarding CPS and IoT networks in an increasingly interconnected digital landscape. The practical implications of these research findings are significant, as they can inform the development of next-generation network security systems and contribute to the protection of critical infrastructure against sophisticated cyber attacks.

Marfo, William↗