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At least 109 records · Page 6

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DOE OSTI2025

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↗

DOE OSTI2026

BIL High Speed Fuel Cell Stack Manufacturing

General Motors LLC (GM) was awarded a project to develop and implement technologies for manufacturing 20,000 units of Fuel Cell Stacks per year on two shifts per day basis. GM leveraged prior in-house expertise in designing the Fuel Cells, deploying the manufacturing process steps in the laboratory environment as well as the deployment in the industrial environment on a smaller scale. The project focus was to design, build, and deploy a manufacturing line consisting of an anode and cathode electrode processing, unitized electrode assembly, fuel cell stacking, compression, testing, and final assembly of the fuel cell stack. The project was terminated in the first budget period.

08 HYDROGEN↗

DOE OSTI2026

Scalable Solar Fuels Production in A Reactor Train System by Thermochemical Redox Cycling of Novel Nonstoichiometric Perovskites

Hydrogen production via two-step thermochemical water splitting redox cycles using nonstoichiometric redox-active metal oxides has the potential to dramatically increase fuel production rates. At moderate-to-low water splitting temperatures, surface reaction kinetics co-limit the process. In such cases, stable and high surface area microstructures that allow exploitation of the full thermodynamic potential of the materials are essential as is tight thermal integration of the reactor module. This project’s goals were the development of novel nonstoichiometric perovskite oxides with high stability and favorable thermodynamic and kinetic properties, to optimize their microstructure for maximizing the fuel productivity, and to build a prototype reactor train system (RTS) comprising at least one reactor to meet specific performance targets: (1) capable of an in-house solar thermochemical hydrogen (STCH) productivity ≥ 12 mL g -1 for stable continuous operation ≥ 20 cycles; and (2) demonstration of scalable solar fuels production at practical solar reactor level in an industrial-scale concentrated solar tower (CST) using developed perovskites to achieve a hydrogen production rate ≥ 1 g h -1 .

08 HYDROGEN↗

DOE OSTI2025

Using High-Performance Cameras for Advanced Plasma Diagnostics

We will present insights, challenges, and recent progress on using a multi-megapixel deep-depletion CCD camera for quantitative X-ray spectra in a single-hit exposure mode in order to optimize X-ray diffraction experiments. We will also present some applications of Sandia’s in-house developed hybrid CMOS (hCMOS) sensors, which can record up to four full frames of optical or X-ray images in sequences with only a few nanoseconds interframe timing in a single line-of-sight.

Geissel, Matthias [Sandia National Laboratories (S↗

DOE OSTI2026

Grid Operator Analytics and Assessment Tools for Inverter- Based Resources Dominated Grid (GOAAT-IBR) Project Update

This presentation provides an update on the OPTIMA GOAAT project, with emphasis on the cloud-native data platform developed in-house to ingest, manage, and operationalize high-resolution power system data. Since our last NASPI presentation, accessible via OSTI ID #2671437, the project team advanced the design and deployment of a scalable architecture capable of handling both synchronized and non-synchronized streams, including PMU, point-on-wave (POW), COMTRADE, and SCADA data. These materials review the project status, recent progress, and key lessons learned. The core of the presentation examines the architecture and engineering of our cloud-native ingestion and data management platform. We then explain how pipelines were designed to collect, normalize, time-align, store, and serve heterogeneous data at scale. We will discuss design choices such as data models, streaming versus batch ingestion, storage tiers, and interoperability with analytics applications. Practical experiences with cloud-native technologies were shared during the event, including benefits, limitations, and integration challenges in a utility environment, along with methods used to improve performance, reduce latency, and optimize resource usage. The presentation also showcases user interface designs and visualization tools that convert raw measurements and analytics results into intuitive, actionable insights for operators and engineers. During the presentation examples were provided demonstrating how visualization, event views, and summarized analytics enhance situational awareness and support operational decision-making. These use cases illustrate how a well-designed data infrastructure can bridge the gap between high-volume measurements and practical grid operations.

Aminifar, Farrokh↗

DOE OSTI2026

A new capability for investigating the structure and dynamics of liquids at high pressures

Water and aqueous solutions are critical to many areas of science and technology. As a result, tremendous effort has been devoted to understanding them in detail. Despite over a century of research, fundamental questions about water and aqueous solutions remain unanswered. However, an intriguing possibility – that liquid water can exist in two thermodynamically distinct states – has emerged as the most likely explanation. The problem is that experimental confirmation of this hypothesis requires experiments on water at high pressures and low temperatures, conditions in which liquid water only exists briefly before turning into crystalline ice. This project investigated the feasibility of developing a new capability for study water and aqueous solutions under these challenging conditions. The physical constraints, such as the timescales for crystallization and thermal diffusion in supercooled water, were evaluated along with their impact on the design criteria for the instrument. Several basic design options were considered that could meet the technical requirements. The options were also evaluated with respect to their use of commercially available equipment versus the need for custom designs or in-house development. The project identified two viable options to pursue. The first option would use a high-pressure syringe pump in conjunction with fused silica (or sapphire) capillaries. The second option would use a diamond anvil cell. These options can both be used with optical spectroscopies, such as Raman or Infrared.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Characterization of Digital Silicon Photomultipliers

Digital Silicon photomultipliers (Digital SiPMs) have become an increasingly viable option for single-photon detection due to their compact size and precise timing and resolution. The following work characterizes the noise performance of a diSiPM designed and tested in-house at Fermilab. The SiPM consists of a 26x32 array of single-photon avalanche diode (SPAD) cells. Through the implementation of a shift register masking circuit, individual SPAD cells can be enabled and disabled at will, allowing for precise detection measurements of single columns (accumulator channels) and cells. The provided circuit design operates on voltage clock pulses and collects data on clock edges allowing for precise tuning of the data collection process by varying the clock frequency, pulse width, and integration period.

Shoemaker, Oliver [U. Chicago (main)]↗

DOE OSTI2024

Thermochemical Nonequilibrium Modeling in a Continuous-Galerkin, Finite-Element Framework

The presented work discusses the implementation, verification, and validation of Park's two-temperature model in a scalable, computational fluid dynamics (CFD) code developed at the US Department of Energy's Oak Ridge National Laboratory (ORNL). The implementation of Park's two-temperature model was verified through 0D test cases involving an adiabatic reactor and a nitrogen thermal bath. The implementation was then validated through comparisons with other validated CFD codes and experimental data on a hypersonic cylinder and double cones. These are standard benchmark test cases for thermochemical non-equilibrium (TCNE) modeling, and all data are shared publicly. The verification and validation results showed that ORNL's in-house CFD code could model complex, high-speed flow problems with and without TCNE modeling. This work is essential for future research involving 3D shock wave/boundary layer interactions (SBLIs).

Nutter, Nicole↗

DOE OSTI2024

Influence functions for the Delaware Oil and Gas Basin Tower Network

This data consists of influence functions created for the Delaware tower network for the purpose of calculating methane enhancements in the region. Two different footprint models were used. The Lagrangian Particle Dispersion model (LPDM, Uliasz 1993) was run from March 2020-May 2023. The model uses in-house WRF simulations for the meteorological transport as described in Barkley et al., (2023). Nine hundred (900) particles were released during each hourly period and are traced back 72 hours backwards in time. A static binning height of 110 m AGL was used to calculate surface influence. After May 2023, the LPDM simulations were phased out and replaced with influence functions created using HYSPLIT under the STILT configuration (Lin et al., 2003). The STILT influence functions use HRRR for the meteorological transport (Dowell et al., 2022). Nine hundred (900) particles were released during each hourly period and are traced back 72 hours backwards in time. A binning height of half the boundary layer height was used to calculate surface influence. Footprints are currently available from Sept 2020-December 2024 and will be updated periodically as more are generated in time. No STILT influence functions were created for tower site Maljimar, which was decommissioned in March 2022. Lat/Lon grid information for the LPDM influence functions is contained in lpdm-lat-lon-grid.nc. STILT grid information is contained within the influence functions themselves. Tower coordinates and heights can be found in tower-info.csv

Barkley, Z. R.↗

DOE OSTI2024

metabCombiner 2.0: Disparate Multi-Dataset Feature Alignment for LC-MS Metabolomics

Liquid chromatography–high-resolution mass spectrometry (LC-HRMS), as applied to untargeted metabolomics, enables the simultaneous detection of thousands of small molecules, generating complex datasets. Alignment is a crucial step in data processing pipelines, whereby LC-MS features derived from common ions are assembled into a unified matrix amenable to further analysis. Variability in the analytical factors that influence liquid chromatography separations complicates data alignment. This is prominent when aligning data acquired in different laboratories, generated using non-identical instruments, or between batches from large-scale studies. Previously, we developed metabCombiner for aligning disparately acquired LC-MS metabolomics datasets. Here, we report significant upgrades to metabCombiner that enable the stepwise alignment of multiple untargeted LC-MS metabolomics datasets, facilitating inter-laboratory reproducibility studies. To accomplish this, a “primary” feature list is used as a template for matching compounds in “target” feature lists. We demonstrate this workflow by aligning four lipidomics datasets from core laboratories generated using each institution’s in-house LC-MS instrumentation and methods. We also introduce batchCombine, an application of the metabCombiner framework for aligning experiments composed of multiple batches. metabCombiner is available as an R package on Github and Bioconductor, along with a new online version implemented as an R Shiny App.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Round-Robin Interlaboratory Study on Rare-Earth Elements in U.S.-Based Geologic Materials

In a study funded by the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL), the University of North Dakota (UND) Energy and Environmental Research Center (EERC) performed a first-of-its-kind round-robin interlaboratory study (RRIS) to determine lab-to-lab and method-to-method variability in analyzing the rare earth element (REE) content of domestic resources. Analyses of REEs on eleven different materials were accomplished by the laboratories using four different procedures: ASTM D6357 (Procedure A), ASTM D4503 (Procedure B), an alternate in-house procedure for digestion and REE analysis (Procedure C), and neutron activation analysis (NAA). The results of the RRIS suggest that NAA is the most accurate and reliable method for many of the REEs in these types of materials; however, the method is limited in that it is able to determining only ten of the sixteen REEs. Five of the seven labs reporting data for Procedure A and three of the five labs reporting for Procedure B showed excellent performance in terms of repeatability, reproducibility, agreement with NAA, and SRM recoveries based on AOAC International guidelines on method performance. This indicates that when strictly followed these methods are suitable for REE determination in most materials, although are subject to the overall capabilities and experience of individual laboratories.

58 GEOSCIENCES↗

DOE OSTI2023

In Situ Ultra-Small- and Small-Angle X-ray Scattering Study of ZnO Nanoparticle Formation and Growth through Chemical Bath Deposition in the Presence of Polyvinylpyrrolidone

ZnO inverse opals combine the outstanding properties of the semiconductor ZnO with the high surface area of the open-porous framework, making them valuable photonic and catalysis support materials. One route to produce inverse opals is to mineralize the voids of close-packed polymer nanoparticle templates by chemical bath deposition (CBD) using a ZnO precursor solution, followed by template removal. To ensure synthesis control, the formation and growth of ZnO nanoparticles in a precursor solution containing the organic additive polyvinylpyrrolidone (PVP) was investigated by in situ ultra-small- and small-angle X-ray scattering (USAXS/SAXS). Before that, we studied the precursor solution by in-house SAXS at T = 25 °C, revealing the presence of a PVP network with semiflexible chain behavior. Heating the precursor solution to 58 °C or 63 °C initiates the formation of small ZnO nanoparticles that cluster together, as shown by complementary transmission electron microscopy images (TEM) taken after synthesis. The underlying kinetics of this process could be deciphered by quantitatively analyzing the USAXS/SAXS data considering the scattering contributions of particles, clusters, and the PVP network. A nearly quantitative description of both the nucleation and growth period could be achieved using the two-step Finke–Watzky model with slow, continuous nucleation followed by autocatalytic growth.

36 MATERIALS SCIENCE↗

DOE OSTI2023

High-Resolution Image Products Acquired from Mid-Sized Uncrewed Aerial Systems for Land–Atmosphere Studies

We assess the viability of deploying commercially available multispectral and thermal imagers designed for integration on small uncrewed aerial systems (sUASs, <25 kg) on a mid-size Group-3-classification UAS (weight: 25–600 kg, maximum altitude: 5486 m MSL, maximum speed: 128 m/s) for the purpose of collecting a higher spatial resolution dataset that can be used for evaluating the surface energy budget and effects of surface heterogeneity on atmospheric processes than those datasets traditionally collected by instrumentation deployed on satellites and eddy covariance towers. A MicaSense Altum multispectral imager was deployed on two very similar mid-sized UASs operated by the Atmospheric Radiation Measurement (ARM) Aviation Facility. This paper evaluates the effects of flight on imaging systems mounted on UASs flying at higher altitudes and faster speeds for extended durations. We assess optimal calibration methods, acquisition rates, and flight plans for maximizing land surface area measurements. We developed, in-house, an automated workflow to correct the raw image frames and produce final data products, which we assess against known spectral ground targets and independent sources. We intend this manuscript to be used as a reference for collecting similar datasets in the future and for the datasets described within this manuscript to be used as launching points for future research.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Carbon Fiber and Polymer Composites

Tooling is an integral part of composites manufacturing. Composite tools, also called ‘soft’ tools, are more easily constructed than ‘hard’ metal tools and, because they are made from materials similar to the manufactured composite part, they can be made in-house and have a good co-efficient of thermal expansion match. However, as the ‘soft’ designation suggests, they are more vulnerable to wear and typically find application in relatively low-volume production. Additive manufacturing of thermoplastics has proven to be a lucrative option that can help improve the tooling functionalities, as it offers more design flexibility. Owing to the inherent nature of additive manufacturing, the possibility of printing sensors within the tool material and at proximity to otherwise inaccessible areas of the tool become a reality. Continuous carbon fiber (CCF)-reinforced three-dimensional (3D) printing of engineering thermoplastics has proven to be a viable option to strengthen a part well beyond the ideal moduli of unmodified thermoplastic. Furthermore, adding nanotubes or graphene to the thermoplastic matrix will also improve both the thermal conductivity and interlaminar shear strength within the tool. Carbon nanotubes (CNTs) and carbon fibers (CFs) are microwave susceptors; exploiting the physics of Joule heating to increase the energy efficiency of tool hardening and cure rates is a core goal of this project. Because of the rapid volumetric heating enabled by the absorption of microwave or radio frequency energy and electromagnetic (EM) annealing presents an attractive opportunity to significantly reduce manufacturing cycle times while improving part performance.

Craps, Matthew G.↗

DOE OSTI2024

Development of creep resistant ferritic-martensitic steels for operation at 650°C

Creep resistant ferritic-martensitic steels capable of operating at 650°C have long been under development for electricity generation. This presentation will showcase the design and development of alloys CPJ-7 and JMP with approximately 420,000 h of in-house creep testing, the equivalent of ~50 years of cumulative creep tests. Approximately fifty different alloy compositions were manufactured as part of an ICME approach. CPJ-7 present superior creep properties compared to COST alloys for steam turbine and P91/92 for boiler applications. The prolonged creep life was attributed to slowing down the destabilization of fine precipitates at 650°C. The JMP steels were designed with higher Co for solid solution strengthening and increased W for matrix strength and stability. The creep life compared to CPJ-7 increased between 118 and 150% at 650°C depending on the stress. On a Larson-Miller plot, the performance of the JMP steels surpasses that of MARBN steel. Composition-microstructure-properties relationships will be discussed.

Detrois, Martin↗

DOE OSTI2024

EVs@Scale Lab Consortium High-Power Charging Pillar Deep-Dive Technical Meeting

Managed under the the U.S. Department of Energy (DOE)-funded EVs@Scale Consortium, the High-Power Electric Vehicle Charging Hub Integration Platform (eCHIP) project aims to create an experimental platform for integration and control approaches in a direct current (DC), distribution-based high-power charging (HPC) system. The eCHIP project addresses the crucial need to design and validate efficient, low-cost, reliable, and interoperable solutions for a DC-coupled charging hub ("DC hub" for short). This report explains the design, development, and implementation process of an experimental platform for the DC hub. DC distribution holds significant potential for enhancing the operation of an HPC station architecture. However, there are challenges in establishing a DC hub, including interoperability, commoditization, distributed energy resource integration, stability, DC protection, and a lack of common system-level controllers. To address these challenges, a testing setup is required that accommodates commercial off-the-shelf (COTS) products, as well as novel, in-house designed solutions, to evaluate different use cases at rated power and voltage levels. The developed proof-of-concept charging platform and open-source SEMS allow the development and testing of various controllers and chargers from different vendors. The DC hub platform integrated EVs, an ESS, a PV system, and building load to demonstrate the flexibility of the platform. The open-source SEMS controlled the devices within the hub using a rule-based implementation, realizing available standards.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

A COUPLED DETERMINISTIC TRANSPORT CALCULATION IN COMSOL USING PROPER ORTHOGONAL DECOMPOSITION

A coupled physics problem consisting of radiation transport and heat transfer was modeled using COMSOL Multiphysics to simulate a criticality accident. Reduced order models (ROM) were created to accelerate the radiation transport calculation through Proper Orthogonal Decomposition (POD). Additionally, on-the-fly neutron cross sections were generated from a non-linear function through a feed forward neural network. The Livelink for MATLAB module allowed for data transfer between an otherwise independent solver and in-house modules. A data driven approach to POD was developed to act as a surrogate model to couple with heat transfer, with the POD module written in MATLAB coupled to an isolated heat transfer solve in COMSOL. A coupled transient solution resulted in a good approximation of the flux and temperature, with the maximum error being 3E-2 and 2.5E-3 respectively.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Power Module Precursors and Prognostics

This project focuses on finding and utilizing electrical properties (precursors) of power electronic devices and modules whose changes have strong correlations with different modes and levels of degradations in order to realize online and lightweight state of health evaluation and fault diagnosis. Results from this project will contribute to higher safety, reliability, and power density of power electronic components. The approaches mainly include reviewing academic literature and industry practices for state of the art precursor identification and extraction, accelerated life cycles (ALC) of various power modules to create different degradations in-house, and developing techniques for gate-driver-integratable precursor detection circuit. In FY24, the results includes two sets of definitively detected aging precursors (on-state resistance and gate threshold voltage) for two sets of power modules respectively, controlled accelerated lifetime cycling of multiple silicon carbide (SiC) metal-oxide-semiconductor field-effect transistor (MOSFET) modules, and the development and validation of a gate voltage detection system.

ADVANCED PROPULSION SYSTEMS↗