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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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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

LiCl–Based Aqueous Electrolytes for Efficient Iron Electrodeposition

This study investigates room temperature, aqueous electrolytes for efficient iron electrodeposition. Specifically, a novel lithium chloride-based electrolyte was identified to suppress hydrogen evolution while promoting fast kinetics of iron electrodeposition, achieving high coulombic efficiency (>90%) at high current densities (>400 mA cm −2 ). Electrochemical analysis of the partial current densities of iron deposition and hydrogen co-evolution revealed that water reduction is kinetically suppressed in this electrolyte, resulting in an increase in the measured coulombic efficiency. Furthermore, a detailed investigation of the iron speciation and their complexation was performed, which revealed that, in concentrated LiCl-containing electrolytes, the ferrous (Fe 2+ ) species coordinate with chloride rather than water, enhancing deposition kinetics. The combined effect of enhanced electrodeposition kinetics and suppressed water activity provide elevated coulombic efficiency. Overall, this paper develops an understanding of anion and cation effects on the mechanism of electrodeposition and hydrogen co-evolution in concentrated electrolytes in search of improved aqueous media (e.g., concentrated LiCl) for efficient metal electro-synthesis.

Lvovich, William [Case Western Reserve University,↗
DOE OSTI2026

Capacity Gain in Li-Ion Cells with Silicon-Containing Electrodes

Silicon-containing lithium-ion batteries can exhibit capacity gain early in life, which makes forecasting future cell behavior difficult. We have observed these anomalous trends even in conditions where known mechanisms, such as overhang equalization and excessive electrolyte oxidation, are unlikely to be significant. Here, we combine simulations and experiments to analyze four cases that can produce increased capacity in Si cells. Three of these pathways relate to “break-in” processes, where improved mass and charge transport can lead to increased access to active electrode domains and decreased cell impedance. The fourth case occurs at high levels of prelithiation, when the positive electrode (PE) is completely replenished with Li + at the end of cell discharge. We show that the commonality among these mechanisms is that the underlying transformations change the potentials experienced by electrodes at the end of half-cycles, increasing the Li + inventory available to the cell. A quantitative framework to describe these effects is presented, enabling these ideas to be extended to other battery systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Stable, Efficient Iron Electrodeposition via Anion-Directed Control of Fe(II) Coordination

Traditional steelmaking processes consume about 7% of the world’s energy supply, with reduction of iron oxides into iron via blast furnaces representing the most energy-demanding and capital-intensive step. To economize and modularize iron reduction processes, we aim to develop an electrodeposition technique to reduce aqueous iron ions to metallic iron. However, the hydrogen reduction reaction (HER) occurs at a more positive standard reduction potential than the iron reduction reaction. In addition, aqueous Fe(II) cations easily precipitate at mildly acidic conditions (pH ≥ 3), which limits the deposition efficiency and degrades deposit quality. To address these challenges, we first search for anions that have intermediate coordination strength with Fe(II) based on the hard-soft acid-base theory, trading a slightly more negative Fe(II) reduction potential for a considerably broader pH stability range. We select citrate with predicted intermediate coordination strength, in combination with more weakly coordinating anions (e.g., SO 4 2- , Cl - ) to control the coordination structure of Fe 2+ for improved electrolyte stability and electrodeposition behavior. We find that citrate coordination stabilizes Fe 2+ -based electrolytes at higher pH conditions (4.8–5.5), significantly extending their shelf life while also suppressing HER during Fe electrodeposition by orders of magnitude. To measure Faradaic efficiencies (FE), we developed a straightforward, titration-based methodology to quantify the amount of deposited iron regardless of the rate of concurrent HER. Although coordination between citrate and Fe 2+ decreases the reduction potential of Fe(II), high FE (≥98%) was achieved at 10 mA cm -2 . FE and achievable deposition rates are tunable by both concentration and the ratio of Fe 2+ to citrate. In all cases, Raman spectroscopy and X-ray diffraction (XRD) reveal that iron deposition in citrate-containing electrolytes suppresses iron oxide/hydroxide precipitation, in contrast to deposits generated in citrate-free electrolytes. Altogether, this work demonstrates that citrate-mediated anion coordination enables high-purity iron electrodeposition with increased FE, high current density, and improved electrolyte stability. This multi-anion coordination strategy provides a versatile framework for designing stable electrolyte and efficient metal electrodeposition.

coordination↗
DOE OSTI2025

QuCLEAR

SF-25-008 This software optimizes quantum circuits using a two-step process. The first step, Clifford Extraction, moves the Clifford gates to the end of the circuit and includes circuit optimizations. The second step, Clifford Absorption, then addresses these extracted gates on a classical computer. By reducing the number of gates that need to run on the quantum device, the software achieves a significantly lower gate count.

LIU, JI [Argonne National Laboratory (ANL), Argonn↗
DOE OSTI2026

Battery Performance and Cost Model (BatPaC) Version 6.0

SF-26-016 The Battery Performance and Cost model (BatPaC) is a calculation method based on Microsoft Excel spreadsheets that has been developed at Argonne for estimating the performance and manufacturing cost of lithium-ion batteries for electric-drive vehicles including hybrid-electrics (HEV), plug-in hybrids (PHEVs) and pure electrics. BatPaC was first developed in 2007, was subsequently peer reviewed, and it has served Argonne researchers and the greater battery community in studying the impact of material properties on performance at the pack level. BatPaC has been updated and re-released multiple times since its original public release in 2011. This current version is BatPaC 6.0, which contains additional functionality needed to handle advances in automotive batteries, like the use of lithium metal and silicon anodes and the need to accommodate cell expansion and apply high levels of pressure.

KNEHR, KEVIN [Argonne National Laboratory (ANL), A↗
DOE OSTI2026

pySimpleMask

SF-26-118 pySimpleMask is a tool for creating masks and Q-partition maps for X-ray scattering patterns, supporting SAXS, WAXS, and XPCS data reduction. It ships both a desktop GUI and a headless Python API that can drive the full pipeline from scripts.

Chu, Miaoqi [Argonne National Laboratory (ANL), Ar↗
DOE OSTI2025

Exascale workflow applications and middleware: An ExaWorks retrospective

Exascale computers offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. However, these software combinations and integrations are difficult to achieve due to the challenges of coordinating and deploying heterogeneous software components on diverse and massive platforms. Here, we present the ExaWorks project, which addresses many of these challenges. We developed a workflow Software Development Toolkit (SDK), a curated collection of workflow technologies that can be composed and interoperated through a common interface, engineered following current best practices, and specifically designed to work on HPC platforms. ExaWorks also developed PSI/J, a job management abstraction API, to simplify the construction of portable software components and applications that can be used over various HPC schedulers. The PSI/J API is a minimal interface for submitting and monitoring jobs and their execution state across multiple and commonly used HPC schedulers. We also describe several leading and innovative workflow examples of ExaWorks tools used on DOE leadership platforms. Furthermore, we discuss how our project is working with the workflow community, large computing facilities, and HPC platform vendors to address the requirements of workflows sustainably at the exascale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

SWARM: Reimagining scientific workflow management systems in a distributed world

Modern scientific workflows process massive amounts of data from diverse instruments and sensors, leveraging geographically distributed, heterogeneous compute and storage resources—from leadership-class systems to edge devices—connected by high-performance networks. The diversity of resources introduces challenges in harnessing their full potential, with resilience issues arising across applications, system software, networks, storage, and hardware. Today, workflow management systems (WMS) coordinate the execution of computation and data management tasks across target resources. However, WMS’s centralized nature makes them vulnerable to faults and scalability issues that may result in failures of entire computational campaigns. In conclusion, this paper introduces a novel agentic framework for workflow management, fully distributing and decentralizing the WMS functions and modeling them as swarm intelligence agents infused with advanced artificial intelligence solutions and traditional distributed computing algorithms that can make coordinated decisions in the presence of failures of the underlying cyberinfrastructure.

Swarm intelligence↗
DOE OSTI2025

Optimization of spray breakup model parameters for predicting fuel spray and film characteristics in gasoline direct injection engines

This study investigated the behavior of gasoline direct injection (GDI) sprays using computational fluid dynamics (CFD). The authors developed an approach to identify optimal spray breakup model parameters by evaluating an error function across numerous simulations, with the goal of minimizing discrepancies from experimental data. Using the optimal setup, the simulated spray matched well with projected liquid volume distributions, liquid penetration, and spray width measured in a constant-pressure continuous-flow chamber. To further validate the approach, the same setup was tested across various fuels, injectors, and operating conditions. Subsequently, the optimal setup, along with a recently developed spray-wall interaction model, were applied to a direct-injection spark-ignited engine under late-injection conditions to predict and evaluate fuel film formation and evolution at varying engine coolant temperatures. Here, with the centrally mounted injector directing the spray toward the piston, simulations indicated that the spray tends to impinge on the piston surface. The proposed simulation framework also accurately captured the aggregate film area on the piston surface, aligning with previously published experimental results. Moreover, simulations showed that increasing the coolant temperature from cold start conditions (333 K) to warm conditions (363 K) reduced the fuel mass deposited on the piston by roughly 50%. Furthermore, for the spray-guided engine configuration studied in this work, the CFD model predicted minimal film deposition on the spark plug electrodes regardless of the coolant temperatures due to a relatively weak in-cylinder flow during the compression phase.

Computational fluid dynamics (CFD)↗
DOE OSTI2025

Brochure on the 2024 ASCR Workshop on Energy-Efficient Computing for Science

Large-scale computing has enabled numerous scientific discoveries, including ground-breaking achievements facilitated by the US Department of Energy (DOE) supercomputers and advances in applied mathematics and computer science. While important advances were made in energy efficiency to enable exascale computing, continued efforts are needed to dramatically improve the energy efficiency of the next generation of high-performance computing (HPC) systems and, more broadly, AI data centers. Without substantial improvements in energy efficiency, the energy consumption associated with computing could become a limiting factor for future scientific discovery, national security, and technological advancement.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Report for the 2024 ASCR Workshop on Energy-Efficient Computing for Science

In September 2024, the US Department of Energy’s Advanced Scientific Computing Research pro gram convened a Workshop on Energy-Efficient Computing for Science to address the critical research challenges and opportunities in this field. The workshop brought together experts from academia, government, and industry to explore innovative approaches to improve energy efficiency across the computing stack over the next two decades. Participants identified five priority research directions (PRDs) that emphasize the need for a holistic approach.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Business Opportunities in Clean Energy Supply Chains: Guidebook for Small and Medium-Sized Automotive Suppliers

This is the final report for the referenced TCF award which ran from Oct. 2019 through Jan. 2024 in conjunction with the industry partner Swift Solar. The long duration of the program was due to several factors including the pandemic and a technical work stoppage due to changes in the scope. Additionally, Swift’s business focus shifted during the course of the program. As a result of these factors, this program underwent two distinct modifications that dramatically changed the work scope. The following report is organized into three separate sections, each of which addresses a distinct work scope. Those scope changes, what necessitated them, and any new tasks/milestones are given, briefly, at the top of each section. The work performed was research on the hybrid halide perovskites (HHP), both the absorber material itself as well as other material layers that are required in a full device stack. At the start of the period of performance, there were two distinct challenges that we sought to address: (1) a wide band gap absorber (>1.6 eV), and (2) a recombination layer for tandem devices that provided good sequestration of the individual cell absorber materials in their respective device layers. NREL had previously published, and patented, advancements in both of these areas and they were the focus of much of the work throughout the program. The auto manufacturing space is evolving quickly. Sales of various electrified vehicles (xEVs) continue to grow steadily, which has medium to long-term ramifications for the thousands of U.S. manufacturers and hundreds of thousands of workers that contribute to the domestic automotive supply chain. In tandem with this growth in xEV sales, domestic clean energy manufacturing is surging (both for the xEV supply chain and other technologies), with public incentives spurring billions in private sector investment. Moreover, the next 2–3 years will see new and expanded industrial facilities come online to make products like hydrogen electrolyzers, solar panels, batteries, advanced electronics—and will create new supply chain needs and business opportunities as they do. DOE’s Office of Manufacturing and Energy Supply Chains (MESC) and Argonne National Laboratory developed this report to help automotive manufacturers—alongside various business support partners— understand these trends and their response options, and to make the most of current federal assistance programs for manufacturers. These market changes may create opportunities for small- and medium-sized manufacturers (SMMs) to expand production, grow profit margins, and diversify their businesses. For instance, SMMs could take advantage of engineering and process design similarities with new end-use industries that might enable greater business growth and stability as markets continue to change.

14 SOLAR ENERGY↗
DOE OSTI2025

Microreactor Assembly Transportation Cask Model Description for Criticality Safety Validation Basis Assessment

Criticality safety analyses are completed on a transportation cask used for microreactor assembly shipment to provide an example of model and analysis to industry for reproducing this type of study on their microreactor fuel shipment. The fuel assembly considered is based on a gas-cooled microreactors (GC-MR), which utilizes HALEU fuel in the form of TRISO particles and utilizes various design options considered in industry designs. Various versions of this GC-MR assembly were studied, with and without YH 2 moderator, providing similar conclusions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Comparison of RESRAD-ONSITE and PRG/DCC Calculators and Application to Navy Environmental Media

The purpose of this project is to develop an improved Navy-wide approach for estimating risk and calculating cleanup goals for radiologically impacted environmental media (e.g., soils). This comparative analysis focused on the new features added (or improved) to the PRG/DCC Calculators since the 2015 comparison study (Yu et al. 2015a). RESRAD-ONSITE code Version 7.2 and the PRG/DCC Calculators available on the USEPA website between January and June of 2024 were used.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

VARI3D & PERSENT: Perturbation and Sensitivity Analysis

The nodal diffusion method is one of the most widely used approaches in modern reactor analysis. In the nodal diffusion method, a coarse multi-group set of “homogenized” parameters is constructed such that the complex geometry of a reactor core along with the energy dependence of neutron and gamma ray cross sections in a nuclear reactor are conserved in the simpler geometry. The homogenization is typically done on a fuel assembly level as is the case in the DIF3D code developed at Argonne National Laboratory. The nodal methodology is used primarily to predict fuel cycle behavior of nuclear systems of which there is a substantial amount of validation in the literature. Another use of the nodal method is to obtain reactivity coefficients and kinetics parameters for use in a safety analysis of a given nuclear reactor. While there are many ways to obtain reactivity worth and kinetics parameters, the work presented in this manuscript is unique as it provides the user with the ability to compute reactivity worths, kinetics parameters, and cross section sensitivities with a Cartesian and hexagonal geometry based transport code. This manuscript serves as a single manual for two separate codes: VARI3D and PERSENT. The VARI3D code (VARIational 3D) is based upon the classic finite difference diffusion theory solver available in DIF3D. The PERSENT code (PERturbation and SENitivity for Transport) is based upon the variational nodal method employed in DIF3D termed VARIANT. The VARIANT solver was added to DIF3D in 1995 and has seen continued development and use for the last 18 years. Because VARI3D primarily uses deprecated coding practices, rather than incorporating the perturbation and sensitivity treatments for transport within VARI3D, a new coding development was built using modern Fortran coding. The primary purpose of this manual is to describe the theory behind PERSENT (and by convenience, that of VARI3D) and discuss the input and output of PERSENT along with giving potential users an idea of how to use it. While this manuscript does describe the input and output of VARI3D, the PERSENT code is intended to be the replacement capability of VARI3D as PERSENT can generate nearly identical (if not superior) diffusion theory results. In this manuscript, the relevant aspects of generalized perturbation theory and exact perturbation theory that apply to both VARI3D and PERSENT are covered. The input and output of VARI3D is displayed by excerpting several of the example problems. Similarly, the input and output of PERSENT is displayed along with tips on how best to use the code. Note that the input and output of the inhomogeneous solver wrapped around DIF3D (DIF3D_IFS) is also discussed as it is needed to carry out some of the sensitivities in PERSENT such as reaction rate ratios. This manuscript describes several perturbation and sensitivity problems, and the results computed using PERSENT. From these sections, potential users should find that PERSENT provides not only the typical tables of numbers desired in perturbation and sensitivity analysis work, but also can visually plot the result for a more thorough understanding of the space and energy distribution (Section 5). Overall, PERSENT is observed to produce accurate reactivity worths and sensitivities for the displayed set of test problems and clearly demonstrates the need to have a transport-based sensitivity capability as evident from the thousands of percent errors observed in the 21-group hexagonal fast reactor problem (covered in Section 7). The uncertainty calculation capability is described in Section 3 and demonstrated in Section 7.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Method of Test for Evaluating Building Performance Simulation Software

ANSI/ASHRAE Standard 140 Method of Test for Evaluating Building Performance Simulation Software specifies the method to test the core competency of building performance simulation (BPS) software, a broad class of software which includes building energy modeling (BEM) software. Standard 140 has been widely used by BEM software vendors to help diagnose and compare the results from the program with other modeling programs. The Standard is also referenced by codes, standards, government programs, and other incentive programs as a part of minimum requirements for qualifying BEM software. The explanatory information, summary tables and figures in this 140 User’s Manual (referred to as “this Manual”) are provided to help users in implementing various suites of tests specified in Standard 140-2023 (referred to in this manual as “Standard 140” or “the Standard”).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Primary System Thermal Fluids Analysis Model Development for the Compact High Temperature Gas Reactor (HC-HTGR) (Final Report)

Horizontal Compact High Temperature Gas Reactor (HC-HTGR) is being designed by a multi-disciplinary team of nuclear, mechanical, and structural engineers under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed HC-HTGR and support its commercialization as a safe, low-cost HTGR. Argonne National Laboratory (Argonne) is collaborating on the thermal hydraulic design and analysis of HC-HTGR reactor pressure vessel internals to ensure the reactor maintains sufficient safety margins during normal operation, shutdown, and accident conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

The Effect of Thermal Aging on the Performance of High-Cr Ni-based Alloys in Primary Water Environment

Nickel-based Alloy 690, and the associated weld Alloys 52 and 152, are used for nozzle penetrations in replacement heads for pressurized water reactor (PWR) vessels. They are chosen for their excellent overall resistance to general corrosion and environmental degradation, primarily stress corrosion cracking (SCC). However, many of the existing PWRs are expected to operate beyond their first or second license renewal (e.g., 40 to 60 years or beyond 60 years). Hence, the thermal stability of Ni-Cr alloys is a potential concern for the long-term performance of both existing and advanced nuclear power plants. Moreover, Ni-Cr alloys are being considered for high-level radioactive waste disposal containers that will be required to contain the waste for at least 10,000 years.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗