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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multichannel Analysis of Surface Waves Accelerated (MASWAccelerated): Software for efficient surface wave inversion using MPI and GPUs

Multichannel Analysis of Surface Waves (MASW) is a technique frequently used in geotechnical engineering and engineering geophysics to infer 1D layered models of seismic shear wave velocities in the top tens to hundreds of meters of the subsurface. We aim to accelerate MASW calculations by capitalizing on modern computer hardware available in the workstations of most engineers: multiple cores and graphics processing units (GPUs). We propose new parallel and GPU accelerated algorithms for computing 1D MASW inversion, and provide software implementations in C using Message Passing Interface (MPI) and CUDA. These algorithms take advantage of sparsity that arises in the problem, and the work balance between processes considers typical data trends. We compare our methods to an existing open source Matlab MASW tool. Our serial C implementation achieves a 2x speedup over the Matlab software, and we continue to see improvements by parallelizing the problem with MPI. Here we see nearly perfect strong and weak scaling for uniform data, and improve strong scaling for realistic data by repartitioning the problem to process mapping. By utilizing GPUs available on most modern workstations, we observe an additional 1.3x speedup over the serial C implementation on the first use of the method. We typically repeatedly evaluate theoretical dispersion curves as part of an optimization procedure, and on the GPU the kernel can be cached for faster reuse on later runs. We observe a 3.2x speedup on the cached GPU runs compared to the serial C runs. This work is the first open-source parallel or GPU-accelerated software tool for MASW imaging, and should enable geotechnical engineers to fully utilize all computer hardware at their disposal.

58 GEOSCIENCES↗
DOE OSTI2026

Liquified SO 2 induced solid/cathode electrolyte interphase for lithium ion batteries

Formation of robust solid/cathode electrolyte interphases (S/CEI) is vital for long-term stability and high-performance operation of lithium-ion batteries (LIBs), particularly under high voltage regimes. However, engineering electrochemically stable S/CEIs that effectively suppress interfacial side reactions remains a key challenge. Herein, we introduce a liquefied sulfur dioxide (SO 2 )– ionic liquid complex as a fluorine-free multifunctional electrolyte additive for the first time that significantly improves the formation of sulfate/sulfite-rich S/CEI layers at both graphite and NMC811 interfaces. The unique SO 2 -N coordination with a 1,2,4-triazolide-based ionic liquid enables homogeneous SO 2 dissolution, resulting in controlled SO 2 decomposition during the initial electrochemical cycle. This decomposition yields sulfur-rich interphase species that stabilize the electrolyte-electrode interface, reduce impedance growth, and lessen electrolyte decomposition. Electrochemical tests show significantly improved cycle life, reduced polarization, and increased Coulombic efficiency for both anodes and cathodes. XPS confirms the presence of SO 2 -derived surface species that contribute to interfacial stability. In conclusion, this approach highlights a new direction for interphase engineering using liquefied gas additives and opens pathways for sulfur-based S/CEI chemistry in advanced battery systems.

Graphite↗
DOE OSTI2020

Optogenetics and biosensors set the stage for metabolic cybergenetics

We report cybergenetic systems use computer interfaces to enable feed-back controls over biological processes in real time. The complex and dynamic nature of cellular metabolism makes cybergenetics attractive for controlling engineered metabolic pathways in microbial fermentations. Cybergenetics would not only create new avenues of research into cellular metabolism, it would also enable unprecedented strategies for pathway optimization and bioreactor operation and automation. Implementation of metabolic cybergenetics, however, will require new capabilities from actuators, biosensors, and control algorithms. The recent application of optogenetics in metabolic engineering, the expanding role of genetically encoded biosensors in strain development, and continued progress in control algorithms for biological processes suggest that this technology will become available in the not so distant future.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Structural Evolution and Stability of Rh/TiO 2 Catalysts under CO 2 Hydrogenation Conditions: Influence of the Initial Rh Structure

Characterizing catalyst stability by identifying the predominant mechanisms, timescales and driving forces of catalyst reconstruction under relevant reaction conditions is necessary for the design and commercialization of new catalysts. Here, in this paper, we study Rh/TiO 2 catalysts under CO 2 hydrogenation conditions (773 K, 75% H 2 , 25% CO 2 ) at high conversion and utilize reactivity studies along with ex-situ and in-situ spectroscopy and microscopy to characterize changes in catalyst activity and structure as a function of time on stream and the initial catalyst structure. This is a prototypical catalyst for CO 2 hydrogenation where Rh structure and Rh-TiO 2 interactions have been proposed to explain reactivity, selectivity (between CO and CH 4 formation) and catalyst stability. The influence of the initial Rh structure (varying from Rh single atoms to Rh nanoparticles), support stability, regeneration and pretreatment(s), and the chemical potential(s) of the reaction environment on reaction selectivity and catalyst stability were explored. The product selectivity between CO and CH 4 was determined to be dependent on the relative fraction of Rh single atoms and Rh nanoparticle-TiO 2 interfacial sites under reaction conditions, each exhibiting distinct stability under prolonged time on stream. Surprisingly, Rh single atoms exhibited stability for the duration of 90 h reactivity measurements, even at high Rh density (≥ 1.8 Rh atoms/nm 2 ) on the support, while Rh nanoparticles sintered under reaction conditions. As a result, all catalysts exhibited increasing selectivity to CO with increasing time on stream (> 10 h). We conclude the distribution of Rh structures evolved over time under reaction conditions through three distinct reconstruction mechanisms (Rh particle fragmentation, Ostwald ripening, and particle migration and coalescence) that occurred on varying timescales. Catalyst stability on the ~90 h time scale was ultimately controlled by the initial Rh structure.

25 ENERGY STORAGE↗
DOE OSTI2025

Ionic liquids improve the long-term stability of perovskite solar cells

Achieving operational stability in halide perovskite solar cells remains a critical challenge for commercialization. Ionic liquids are promising bulk modifiers, yet their mechanistic role in perovskite crystallization is poorly understood. Here we engineered an ionic liquid, methoxyethoxymethyl-1-methylimidazole chloride (MEM-MIM-Cl), with an ethylene glycol ether side chain that regulates perovskite growth and stabilizes buried interfaces via synergistic interactions with NiO x . MEM-MIM-Cl induces a novel intermediate phase through chelation with undercoordinated Pb(II), suppressing defects and defect-induced degradation. Solar cells incorporating MEM-MIM-Cl achieved a power conversion efficiency of 25.9% and retained 90% of their initial performance after 1,500 h under continuous 1-sun illumination and 90 °C thermal stress—surpassing prior benchmarks under milder ageing conditions. Furthermore, diurnal cyclic ageing revealed unprecedented fatigue resistance, highlighting the dual role of MEM-MIM-Cl in simultaneously enhancing efficiency and operational resilience. In conclusion, this work elucidates design principles for functional ionic liquids while advancing perovskite photovoltaics towards industrial viability.

14 SOLAR ENERGY↗
DOE OSTI2020

Quantum Approximate Optimization Algorithm in Python

This is software in Python that simulates the quantum approximate optimization algorithm (QAOA) as described in https://arxiv.org/abs/1411.4028. The software has customization that speeds up simulation and provides interface to the Rapid Optimization Library (ROL) developed at Sandia. SAND2019-8935 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

von Winckel, Gregory↗
DOE OSTI2022

Generic Data Display (GD2)

SAND2023-11967O Generic Data Display (GD2) is a real-time data visualization application that can display user-defined input data. The open-source software is comprised of a back end system written in Python, and a front end user interface written in JavaScript. The back end system collects data from a variety of input sources, such as message queue, HTTP, XML, JSON, and others. The front end displays data in an Open MCT web interface, and users can configure the system by providing JSON formatted configuration files. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Figueroa, Benjamin↗
DOE OSTI2021

An optimization-based strategy for peridynamic-FEM coupling and for the prescription of nonlocal boundary conditions

We develop and analyze an optimization-based method for the coupling of a static peridynamic (PD) model and a static classical elasticity model. The approach formulates the coupling as a control problem in which the states are the solutions of the PD and classical equations, the objective is to minimize their mismatch on an overlap of the PD and classical domains, and the controls are virtual volume constraints and boundary conditions applied at the local-nonlocal interface. Our numerical tests performed on three-dimensional geometries illustrate the consistency and accuracy of our method, its numerical convergence, and its applicability to realistic engineering geometries. We demonstrate the coupling strategy as a means to reduce computational expense by confining the nonlocal model to a subdomain of interest, and as a means to transmit local (e.g., traction) boundary conditions applied at a surface to a nonlocal model in the bulk of the domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Tools for Water Ingress Testing

The Safety Storage and Engineering Team, as part of the Production Support Services division (PSS-2), is tasked with ensuring the safety of containers used for handling and storage of nuclear materials. As part of this work, water ingress tests are conducted to evaluate the water-tightness of containers intended for in-glovebox use. In collaboration, the statistics group of the Computer and Computational Sciences Division (CCS-6) provided support in developing a statistically defensible approach for determining appropriate sample sizes for water ingress testing. Water ingress testing involves multiple measurements on multiple containers. Our approach uses a simple random effects model to analyze a pilot data set, implementing prediction limits to evaluate the efficacy of collecting additional data. Although this study capitalizes on available data, our approach can be used with estimates of the ratio of between and within variability and average values, often available from past testing or expert knowledge. An interactive Shiny tool was developed as a final user-friendly product for future testing. The Shiny interface is an open-source package providing a framework for building web applications. Raw data exploration and prediction interval-based sample size assessments can quickly be conducted by the engineering team without needing to interact with the underlying code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

System Modeling and Robust Stability Region Analysis for Multi-inverters Based on VSG

As the number of inverter-interfaced distributed generators (IIDGs) increases, the decrease in the inertia of the microgrid affects the stability of microgrid voltage and current. The virtual synchronous generator (VSG) control method simulates the output characteristics of the synchronous machine to improve the inertia and damping of the microgrid. However, low-frequency oscillations can occur in systems with multi-VSGs connected in parallel, primarily when operating in island mode. Therefore, this article develops the small-signal state-space model for multi-inverters based on VSG and analyses the robust stability region (RSR) of the control parameters. Firstly, an extensible small-signal state-space model is established and simplified in the dq axis, which is a necessary preprocessing for the subsequent stability analysis. Secondly, the guardian map method based on bialternate product operation is constructed, and the RSR is established through translation mapping and rotation mapping. Therefore, the solution of RSR is transformed into the problem of identifying the Hurwitz matrix. Finally, the simulations and experiments verify that the calculated region can ensure stable operation during startup and meet the requirement to suppress low-frequency oscillations. In conclusion, the method of solving RSR proposed in this paper provides a basis for selecting controller parameters in practical engineering.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

WATTS: Workflow and template toolkit for simulation

Modeling and simulation in many science and engineering domains often involves the execution and/or iteration of a sequence of applications, with data transfer between applications typically required. These applications often do not have a formal application programming interface (API). Instead, executing an application requires first writing a text-based input file, the format of which is typically defined in a user’s manual. While text-based input files are suitable for simple one-off calculations, they can become cumbersome if a user wants to execute the applications multiple times and systematically vary input parameters, especially when a complex workflow is involved. In this case, they must resort to either manually making changes in the input file or developing their own script that modifies the input file and executes the application. Depending on the format of the input file, writing such a script can be a non-trivial and error-prone task.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Tracking Radioactive Isotopes in HVAC and Application for Hot Cell Analyses - 20155

In recent years, the surge in the number of isotope production facilities under design has increased the need to analyze isotope migration in facility Heating, Ventilation, and Air Conditioning (HVAC) during normal operations and accident scenarios. These facilities are used to produce isotopes for medical, security, and industrial applications and as such are subject to license and regulatory requirements 10CFR20, 10CFR30, 10CFR50, and 10CFR70. GOTHIC, a general-purpose thermal-hydraulics software package, includes the ability to model isotopic tracers, radioactive decay and isotope migration as well as HEPA and charcoal filters for isotope retention. A GOTHIC model was developed by Zachry Nuclear Engineering (ZNE) to examine the effect of negative room pressure, HEPA filtration, and HVAC fluctuations on radiation areas, hot cells and gloveboxes. Radioactive tracers were used to simulate the concentration of spills within contaminated areas, track the migration of isotopes of interest, and determine the isotopic retention and buildup on facility HEPA filters. A variety of isotopes with concern to dose (e.g., Kr-85, Sr-90, I-131, etc.), including their decay and progeny, are included in the analysis. Negative pressures are maintained in the regions of interest by a representative central HVAC system equipped with a volumetric fan that exhausts to the environment after a series of isolation valves and HEPA filters. GOTHIC is an industry trusted tool for providing engineering solutions for a variety of applications, including fission product tracking, aerosol and particulate transport and ventilation assessments. The software provides an integrated analysis environment that includes a graphical user interface (GUI) for constructing analysis models, a numerical solver that includes parallel processing capabilities and a post-processor for evaluating simulation results. It solves the conservation equations for mass, momentum and energy for multicomponent, multi-phase flow in lumped parameter and multi-dimensional geometries (1, 2, or full 3D), including the effects of turbulence, diffusion and buoyancy. It has been developed and maintained under a Quality Assurance program in compliance with the requirements of 10CFR50 Appendix B and applicable portions of ASME NQA-1 since 1995. GOTHIC has been used for assessing both forced and natural convection conditions for a wide range of applications, including: - Tracking concentration of hazardous gases and chemicals for habitability and safety assessments - Determining ventilation and filtration requirements and optimizing location and arrangement of these systems - Room heat-up, including diverse and Flexible coping strategies for Extended Loss of AC Power (FLEX/ELAP) - Equipment Qualification (EQ) A distinctive feature of GOTHIC is the ability to track many different fields/substances in a simulation, including user defined tracer elements, in the liquid, vapor and droplet fields as well as surfaces and filters. This capability allows GOTHIC to model fission product transport and release or the removal of particulates or harmful toxins from exhaust gases using a spray scrubber or other types of filtration systems. GOTHIC also includes models for engineered equipment, such as fans, filters, charcoal filters, dryers/demisters, dampers, etc. The aerosols and other filtered material are removed or accumulated in these components. The range of aerosol and radiological applications that GOTHIC has been used for includes: - Source Term: Primary Coolant (Equilibrium) Activity; Non-Water Coolant Source/Leakage. - Conditions for Iodine Re-evolution: Sump/Suppression Pool Conditions and pH; - RWST Conditions and pH. - Isotope Removal Mechanisms: Containment Sprayed and Unsprayed Region Mixing; Charcoal Filter Heating due to Iodine decay. - Radionuclide Transport and Decay: Post-LOCA Release in containment; Transport between connected Compartments and vent systems; Groundwater transport of radionuclides. - Non-Newtonian Fluid modeling for sludge, waste tanks, etc. ADAMS ML071581053 (titled 'Best Practice Guidelines for the use of CFD in Nuclear Reactor Safety Applications') poses guidelines for applying single phase CFD codes in nuclear reactor safety problems and GOTHIC is listed as a 'tool for 3D flows' and 'dispersal and deposition of radionuclides.' The Nuclear Quality Assurance (NQA) pedigree of GOTHIC is an important aspect for applications in the nuclear industry. The fundamental tracer models (convective transport, molecular and turbulent diffusion, removal mechanisms, etc.) have been verified using analytical solutions and validated against applicable separate effects tests. Also, GOTHIC has been benchmarked to many integrated effects tests, including Phebus FP (Fission Product). GOTHIC gives good agreement for the buildup and decay of fission products in Phebus Test 3. The model developed by ZNE demonstrates GOTHIC's applicability and acceptability for use in analyzing the migration and retention of radioactive isotopes and their progeny in normal operation and accident scenario analyses for isotope production facilities, hot cells, and gloveboxes. The tracer activities calculated by GOTHIC can then be used in downstream radiation transport and shielding codes like RADTRAD-NAI{sup C}, MCNP{sup R}, and MicroShield{sup R} to determine on-site and of-site doses. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Superconductivity enhancement in phase-engineered molybdenum carbide/disulfide vertical heterostructures

Stacking layers of atomically thin transition-metal carbides and two-dimensional (2D) semiconducting transition-metal dichalcogenides, could lead to nontrivial superconductivity and other unprecedented phenomena yet to be studied. In this work, superconducting α-phase thin molybdenum carbide flakes were first synthesized, and a subsequent sulfurization treatment induced the formation of vertical heterolayer systems consisting of different phases of molybdenum carbide—ranging from α to γ' and γ phases—in conjunction with molybdenum sulfide layers. These transition-metal carbide/disulfide heterostructures exhibited critical superconducting temperatures as high as 6 K, higher than that of the starting single-phased α-Mo 2 C (4 K). We analyzed possible interface configurations to explain the observed moiré patterns resulting from the vertical heterostacks. Our density-functional theory (DFT) calculations indicate that epitaxial strain and moiré patterns lead to a higher interfacial density of states, which favors superconductivity. Such engineered heterostructures might allow the coupling of superconductivity to the topologically nontrivial surface states featured by transition-metal carbide phases composing these heterostructures potentially leading to unconventional superconductivity. Moreover, we envisage that our approach could also be generalized to other metal carbide and nitride systems that could exhibit high-temperature superconductivity.

heterostructure↗
DOE OSTI2021

Hydrogen Risk Assessment Models (HyRAM) (V.3.1) (Technical Reference Manual)

The HyRAM software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen infrastructure and transportation systems. HyRAM is designed to facilitate the use of state-of-the-art science and engineering models to conduct robust, repeatable assessments of hydrogen safety, hazards, and risk. HyRAM includes generic probabilities for hydrogen equipment failures, probabilistic models for the impact of heat flux on humans and structures, and experimentally validated first-order models of hydrogen release and flame physics. HyRAM integrates deterministic and probabilistic models for quantifying accident scenarios, predicting physical effects, and characterizing hydrogen hazards (thermal effects from jet res, overpressure effects from deflagrations), and assessing impact on people and structures. HyRAM is developed at Sandia National Laboratories for the U.S. Department of Energy to increase access to technical data about hydrogen safety and to enable the use of that data to support development and revision of national and international codes and standards. HyRAM is a research software in active development and thus the models and data may change. This report will be updated at appropriate developmental intervals. This document provides a description of the methodology and models contained in HyRAM version 3.1. There have been several impactful updates since version 3.0. HyRAM 3.1 contains a correction to use the volume fraction for two-phase speed of sound calculations; this only affects cryogenic releases in which two-phase ow (vapor and liquid) is predicted in the orifice. Other changes include clarifications that inputs for tank pressure should be given in absolute pressure, not gauge pressure. Additionally, the interface now rejects invalid inputs to probability distributions, and the less accurate single-point radiative source model selection was removed from the interface.

08 HYDROGEN↗
DOE OSTI2023

Atomic-Layer Engineering of La 2-x Sr x CuO 4 —La 2-x Sr x ZnO 4 Heterostructures

The fabrication of trilayer superconductor-insulator-superconductor (SIS) Josephson junctions with high-temperature superconductor (HTS) electrodes requires atomically perfect interfaces. Therefore, despite great interest and efforts, this remained a challenge for over three decades. Here, we report the discovery of a new family of metastable materials, La 2-x Sr x ZnO 4 (LSZO), synthesized by atomic-layer-by-layer molecular beam epitaxy (ALL-MBE). We show that LSZO is insulating and epitaxially compatible with an HTS compound, La 2-x Sr x CuO 4 (LSCO). Since the “parent” compound La 2-x Sr x ZnO 4 (LZO) is easier to grow, here we focus on this material as our insulating layer. Growing LZO at very low temperatures to reduce cation interdiffusion makes LSCO/LZO interfaces atomically sharp. We show that in LSCO/LZO/LSCO trilayers, the superconducting properties of the LSCO electrodes remain undiminished, unlike in previous attempts with insulator barriers made of other materials. This opens prospects to produce high-quality HTS tunnel junctions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis of structure-property gradients in orthogonally machined chips and workpiece subsurface

Production of machined surfaces with optimized mechanical properties requires fundamental process-structure-property knowledge. In this paper, we focus on structure-property gradients in orthogonally cut OFHC Copper chips and the workpiece subsurface. We utilize orientation imaging microscopy and statistical spatial correlation metrics to quantify the microstructure. Constitutive elastic-plastic properties of the workpiece subsurface and chips are measured using spherical nanoindentation. Analysis of the data reveals significant structure and property gradients in both regions. Differences and similarities in structure and property gradients near the workpiece surface and tool-chip interface, and in the chip middle are discussed and explained.

42 ENGINEERING↗
DOE OSTI2025

Structure-guided utilization of lignocellulose for catalysis, energy, and biomaterials

As a complex composite of cellulose, hemicellulose, and lignin, plant lignocellulose has long served as a major resource for biomass conversion, materials engineering, and bio-based product development. High-resolution structural insights enabled by solid-state nuclear magnetic resonance (ssNMR) now allow the mapping of polymer interfaces, identification of functional group accessibility, and tracking of molecular organization during processing, all of which are critical factors for optimizing catalytic strategies. These insights could drive transformative progress in lignocellulose-based applications, including selective depolymerization, improved pretreatment design, and efficient upcycling of lignin into resins, plastics, and biomedical materials. In industry-relevant contexts, such as biofuel generation and renewable material manufacturing, understanding the hydration dynamics, cross-linking patterns, and structural heterogeneity is also essential. The ability to visualize these features in native biomass presents a unique opportunity to develop new strategies for sustainability and performance. As the structural toolbox continues to expand, it is becoming a central enabler for innovations in renewable energy, green chemistry, and advanced bioproducts.

bioproduct↗
DOE OSTI2022

Tunable angle-dependent electrochemistry at twisted bilayer graphene with moiré flat bands

Tailoring electron transfer dynamics across solid–liquid interfaces is fundamental to the interconversion of electrical and chemical energy. Stacking atomically thin layers with a small azimuthal misorientation to produce moiré superlattices enables the controlled engineering of electronic band structures and the formation of extremely flat electronic bands. Here, we report a strong twist-angle dependence of heterogeneous charge transfer kinetics at twisted bilayer graphene electrodes with the greatest enhancement observed near the ‘magic angle’ (~1.1°). Furthermore, this effect is driven by the angle-dependent tuning of moiré-derived flat bands that modulate electron transfer processes with the solution-phase redox couple. Combined experimental and computational analysis reveals that the variation in electrochemical activity with moiré angle is controlled by a structural relaxation of the moiré superlattice at twist angles of <2°, and ‘topological defect’ AA stacking regions, where flat bands are localized, produce a large anomalous local electrochemical enhancement that cannot be accounted for by the elevated local density of states alone.

36 MATERIALS SCIENCE↗