Guided combinatorial synthesis, high-throughput characterization and machine learning expedite discovery of improved Pt-Au thin films
This is paired with an earlier, approved abstract.
Adams, David P. [Sandia National Laboratories (SNL↗
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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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Modal Analysis and Testing of a Cantilever Beam: Results and Guide
This report discusses modal analysis and testing of a cantilever beam including an introduction to modal testing, simulation, analysis, and a comparison of results. An accompanying presentation can be found from the LLNL CASIS website. Modal testing and analysis are essential for characterizing the response of a structure during vibration environments. Determining natural frequencies and mode shapes helps determine whether resonances will be reached during operations and if so, how the structure will respond and how the response can be tuned. The goal of this work is to convey the basics of modal testing and analysis through a simple project. This can be applied later to more complex, applicable structures. This includes a variety of work including data collection, finite element analysis and data processing. For this project a cantilever beam was chosen because it is a simple, well-characterized structure.
42 ENGINEERING↗
Digital Twin User Guide for Tacoma Public Utilities
Explore the source record for details and available documents.
13 HYDRO ENERGY↗
Implementation Guide of Customer-Focused Key Performance Indicators for Electric Vehicle Charging
This report describes how individual and unique messages that are sent over in OCPP sessions and/or transactions are used to calculate the interim set of key performance indicators (KPI) established by ChargeX Consortium’s Working Group 1: Defining the Charging Experience in the report entitles “Customer-Focused Key Performance Indicators for Electric Vehicle Charging.
33 - ADVANCED PROPULSION SYSTEMS↗
Sierra/SD – User’s Guide for NasGen – 5.28
NasGen provides a path for migration of structural models from Nastran bulk data format (BDF) into both an Exodus mesh file and an ASCII input file for Sierra Structural Dynamics (Salinas) and Solid Mechanics (Adagio). Many tools at Sandia National Labs (SNL) use the Exodus format. This document describes capabilities and limitations of the NasGen translation software.
97 MATHEMATICS AND COMPUTING↗
National Hydropower Fish Passage Database User's Guide and Methodology
Fish passage facilities are used to mitigate the impacts of hydropower dams on migratory fish in rivers, but information on the location, types, and characteristics of this infrastructure is incomplete at a national scale. Researchers at Oak Ridge National Laboratory partnered with federal agency and industry stakeholders to create the first national-scale database of fish passage infrastructure at U.S. hydropower developments. This database contains information of great value to a broad range of stakeholders; it includes fish passage facility engineering characteristics, targeted fish species, operational schedules, and costs. This data resource addresses a large gap in knowledge of the deployment of fish passage technology and is freely available to members of the hydropower community, including federal and state regulators and resource agencies, non-governmental organizations, industry, and other user groups to support project planning and regulatory (re)licensing activities. This database supports the U.S. Department of Energy Water Power Technologies Office objective to develop decision support tools and data resources that improve environmental performance and ensure hydropower’s long-term value to the American public.
13 HYDRO ENERGY↗
AI-Guided Codesign for Novel Computing Paradigms
Explore the source record for details and available documents.
Cardwell, Suma George [Sandia National Laboratorie↗
STAT7 v2.0 User Guide
The STAT7 software was developed to perform steady-state, single-phase thermal hydraulics analysis of plate-fueled reactors based on statistical propagation of uncertainties. Application of the software includes non-power research and test reactor analysis, and it has been used for the conversion to low- enriched uranium fuel of U.S. High Performance Research Reactors such as the Massachusetts Institute of Technology Research Reactor. Since it can be necessary to repeat reactor safety analysis, such as during fuel reloading, STAT7 accommodates flexibility in analyzing many practical aspects of reactor fuel management. STAT7 uses a Monte Carlo approach to model uncertainty in common fuel fabrication parameters and other key reactor operating parameters required for reactor thermal hydraulics analysis. These safety calculations are ultimately intended to protect against high fuel plate temperatures due to critical heat flux, or onset of flow instability. STAT7 supports water properties based on the IAPWS-IF97 functions (The International Association for the Properties of Water and Steam Industrial Formulation 1997 for the Thermodynamic Properties of Water and Steam) in addition to fitted functions. STAT7 predicts axial profiles of fuel, cladding, and coolant temperature along a lateral stripe that runs the full length of the fuel plate from the bottom to the top. STAT7 can simultaneously analyze every axial node in each lateral stripe of all fuel plates and coolant channels in every fuel element of an entire reactor core. Power splits are calculated for each axial node of each plate to determine how much of the power goes out each face of the plate. In a single execution, STAT7 can be used to perform full core analysis by analyzing the margin to onset of nucleate boiling and onset of flow instability for each axial node of each stripe of each plate of each fuel element in the core.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery
Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.
computational materials↗
Machine Learning-Guided Design of Perovskite Oxides for High-Temperature Oxygen Sensing
Presentation slides for 2025 MRS Fall Meeting & Exhibit. Reliable oxygen sensors are vital for high temperature applications including combustion engines, steel production, and petrochemical refining, yet identifying stable, high-performance materials for such environments remain challenge. We apply machine learning (ML) to predict the atmospheric oxygen partial pressure–dependent conductivity of perovskite oxides, combining data from the Materials Project and published datasets.
high temperature gas sensor↗
Machine Learning Guided Screen and Design of Perovskite Oxides for High-Temperature Oxygen Sensing
Machine learning (ML) is a powerful tool for functional material design. In this work, we combine first-principles density function theory with ML to develop perovskite database and design O<sub>2</sub> sensors for harsh environmental applications.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
EV Load Forecasting Guide: A Report by the Energy Systems Integration Group’s EV Load Forecasting Task Force
Forecasting electricity usage is a foundational planning activity for utilities, underpinning billions of dollars in grid investments that ensure system reliability. Historically, forecasting relied on trends in economic and population growth; however, transportation electrification presents a new and complex planning challenge. Unlike conventional loads, electric vehicle (EV) charging has relatively limited usage history. In addition, charging is driven by complex human behaviors, is mobile, and at the same time can concentrate geographically in ways that, without proper planning, can quickly overwhelm local distribution systems.
Giraldez, Julieta [Electric Power Engineers, Austi↗
A Community Guide to Regulatory Barriers Affecting Microgrids (Reports 1-3)
In response to growing risks of power outages from extreme weather and aging infrastructure, communities are increasingly exploring the potential of microgrids to provide reliable energy access. Microgrids offer promising solutions to meet this challenge but face a complex landscape of non-technical barriers, particularly regulations concerning the provision and distribution of energy. Most existing legal and regulatory frameworks were designed for a centralized, one-way power system, and are often poorly suited to handle systems that independently balance distributed energy resources with local load. This three-part report series provides a strategic analysis of existing regulatory and legal factors affecting microgrid deployments to help non-technical community leaders and decision-makers better understand the feasibility of a microgrid in their community. -Report No. 1: Foundational Issues Facing Microgrids details the universal policy barriers all microgrids face, including utility interconnection processes, rate structures, and local permitting. -Report No. 2: Single Property Microgrids outlines how direct asset ownership and operating behind-the-meter can bypass some regulatory oversight, using the Blue Lake Rancheria microgrid as a case study. -Report No. 3: Multi-Property Microgrids tackles the complex challenges of crossing public rights-of-way and navigating utility franchise rights, highlighting the Coventry microgrid project. The series equips decision-makers with phased frameworks to navigate financial and regulatory complexities, engage effectively with local utilities and Authorities Having Jurisdiction (AHJs), and structure successful microgrid projects.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Algorithm-guided experimentation for self-driving laboratories
The presentation summarizes part of our work on the PrOMMiS project. It describes a systematic benchmarking activity of data-driven optimization algorithms.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Sharing is Caring: A Practical Guide to FAIR(ER) Open Data Release
This is a two hour version of the FAIR(ER) tutorial we released at Barcelona 9/24. SAND2024-12152C. The only modifications were largely deletions, which don't require additional review. The one key difference that actually has changed material is in the Language section for Equitable Accessibility, which is almost word for word the same as previously approved SAND2025-04087W which is the website version of the presentation.
Henriksen, Amelia [Sandia National Laboratories (S↗
Sierra/SD– User’s Guide for NasGen - 5.30
NasGen provides a path for migration of structural models from NASTRAN bulk data format (BDF) into both an Exodus mesh file and an ASCII input file for Sierra Structural Dynamics (Salinas) and Solid Mechanics (Presto). Many tools at Sandia National Labs use the Exodus format. NasGen was written specifically for Salinas and Presto but should be usable with a number of these packages.
97 MATHEMATICS AND COMPUTING↗
Microgrid Hardening Design Toolkit User Guide: Software v0.29
Microgrid Hardening Design Toolkit helps microgrid stakeholders assess community-specific natural hazard risks to microgrid components and provides mitigation strategies to reduce those risks. Using census tract location inputs and the Federal Emergency Management Agency (FEMA) Risk Index dataset, the tool provides a ranked list of the highest risk hazards for a selected community and hazard-specific mitigation options for microgrid components. It also provides risk twin communities with similar hazard risk profiles and includes a radar-chart to visually compare risk profiles across communities. The toolkit is expected to help users quickly understand community-specific hazard risks and make decisions for microgrid hardening.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Machine Learning–Guided Boolean Matrix Inference for Real-Time O-RAN Conflict Detection
Open Radio Access Networks (O-RAN) are emerging, software-driven cellular architectures that promote flexibility by enabling components from different vendors to interoperate. Multiple control applications called xApps can independently adjust network parameters in near real time, often without awareness of each other's actions. This creates a system highly prone to unintended conflicts and performance degradation due to the inherent complexity of such openness. To model such systems and ultimately prevent or mitigate xApp conflicts, it is essential to understand the dynamic relationships between xApps (A), the control parameters they adjust (P), and the resulting KPI responses (K). While the mappings from A to P and from K to A can often be derived from xApp specifications, the relationship from P to K is typically hidden within the system’s dynamics and must be inferred from observed data. We propose a novel data-driven Boolean inference framework that uncovers the hidden P?K dependencies using machine learning and interpretable rule induction. Continuous parameters and KPIs are first binarized using decision tree classifiers, and a binary influence matrix L is then inferred by solving Boolean matrix equations over time. This compact representation improves interpretability and enables real-time tracking of dynamically evolving parameter-KPI dependencies. We demonstrate the effectiveness of our method in a realistic mobile handover scenario, where it accurately recovers the underlying logic and enables proactive conflict detection.
42 - ENGINEERING↗