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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Imprinting a Three-Dimensional Skyrmion in a Bose–Einstein Condensate Via a Raman Process

We describe an experimental protocol for the creation of a three-dimensional topological defect, a skyrmion, in a pseudo-spin-1/2 Bose–Einstein condensate (BEC) confined in a spin-independent harmonic trap. We show that one can imprint the skyrmion on the BEC within a few tens of microseconds using a Raman process with the structured laser fields. We numerically solved the mean-field Gross– Pitaevskii equation to examine our imprinting scheme and found that all parameters we use are experimentally feasible.

3D Skyrmion↗
DOE OSTI2020

Assessing potential induced radioactivity in materials processed with X-ray energy above 5 MeV: Assessment protocols and practical experience

In accordance with ISO11137-1 section 5.1.2, ‘the potential for induced radioactivity in product shall be assessed’. This article describes how compliance to this requirement may be achieved using qualified test methods. Materials of consideration are conceptually discussed. Results of testing conducted on products processed with a 7.5 MeV X-ray irradiation process are provided. As X-ray becomes more widely used in healthcare sterilization, having standard assessment protocols for activation coupled with a shared database of material test results will benefit all healthcare product manufacturers seeking to avail of this innovative technology.

Kroc, Thomas K.↗
DOE OSTI2019

Process-Structure-Property Modeling for Severe Plastic Deformation Processes Using Orientation Imaging Microscopy and Data-Driven Techniques

Machining is a severe plastic deformation process, wherein the workpiece material is subjected to high deformation rates and temperatures. During metal machining, the dynamic recrystallization mechanism causes grain refinement into the sub-micron range. In this study, we investigate the microstructure evolution of oxygen-free high conductivity copper (OFHC Cu) subject to a machining process where the cutting speed and rake angle are controlled to manipulate the process strain, strain rate, and temperatures. Microstructures of the deformed chips are quantified using orientation imaging microscopy and novel statistical descriptors that capture the morphology and local lattice misorientations generated during the several mechanistic stages of the dynamic recrystallization process. Mechanical properties of the resulting chips are quantified using spherical nanoindentation protocols. A multiple output Gaussian process regression model is used to simultaneously model the structure-property evolution, which differs from more common approaches that establish such relationships sequentially. This modeling strategy is particularly attractive since it can flexibly provide both structure and property uncertainty estimates. In addition, the statistical modeling framework allows for the inclusion of multi-fidelity data. The statistical metrics utilized serve as efficient microstructure descriptors, which retain the physics of the observed structures without having to introduce ad hoc microstructure feature definitions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Experimental Benchmarking for High-Reproducibility, Cross-Institutional Evaluation of Iron Redox Electrochemistry

We present a practical case study standardizing experimental protocols between collaborators with the goal of understanding ferrous iron (Fe 2+ ) chemistry and improving the iron deposition reaction for energy-efficient, electrochemical iron production. The study of iron reactions can be difficult, as aqueous iron electrolytes exhibit complex behaviors that can lead to differing interpretation of ostensibly similar experiments. The question we want to answer: are we studying the same chemistry? Our protocols address inherent challenges such as the tendency for Fe 2+ to spontaneously oxidize to ferric iron (Fe 3+ ) and the production of hydrogen at the potentials of interest. Our standardized protocol, executed by four collaborators in different labs and institutions, yields high-reproducibility results, and identified glassy carbon electrode surface quality and Fe 3+ impurities in the salt as key factors with outsized effects on cyclic voltammetry measurements. The process of developing the protocols helped to troubleshoot underlying issues that created poorer reversibility and reproducibility. This study highlights the fact that even nominally straightforward electrochemical systems can yield vastly different outcomes due to small differences in experimental preparation and serves as a useful example for creating transparent and achievable standards for the generation of reliable datasets that can be widely used and shared.

Ketter, Benjamin [Argonne National Laboratory (ANL↗
DOE OSTI2024

Interparticle Characterization of Mechanical Biomass Particle-Particle and Particle-Wall Interactions

The biomass materials industry faces significant challenges in managing material variability and its impact on storage and handling systems. Physical properties such as moisture content, particle size, and density fluctuate considerably, leading to operational issues like bridging and ratholing that disrupt material flow. These variations create a complex cascade effect throughout the process chain, affecting transportation, storage, and conversion processes. The economic consequences of this variability manifest in increased operational costs, maintenance requirements, and system downtime. Environmental factors further complicate the situation, as weather conditions and seasonal availability influence material properties and system performance. Engineers employ specialized equipment design, material characterization protocols, and pre-processing steps like size reduction and homogenization to address these challenges. A critical knowledge gap exists between continuous-level constitutive models and particle-scale behavior. This project developed a novel device to quantify interparticle mechanics between biomass particles, measuring friction and adhesion forces between particles and wall materials. The research focused on corn stover and southern pine forest residue, creating a comprehensive database of particle interactions. This breakthrough enables direct application in particle-based computational modeling, advancing the field's understanding of biomass handling characteristics and supporting the development of more reliable and efficient storage and handling systems. The project's outcomes contribute significantly to understanding biomass's mechanical and flow characteristics, particularly how variability at the particle level affects larger-scale handling operations. This knowledge is crucial for engineering feedstock supply systems that consistently meet quality and cost specifications for various conversion processes. The innovative experimental setup developed through this research represents a significant advancement in biomass characterization methodology. Providing precise measurements of particle-level interactions establishes a foundation for more accurate predictive modeling of bulk material behavior. This enhanced understanding of fundamental particle mechanics enables engineers to anticipate better and address handling challenges before they manifest in full-scale operations. This research opens new avenues for optimizing biomass handling systems through data-driven design approaches. The comprehensive database of particle interactions serves as a valuable resource for future research and development efforts, potentially leading to more efficient and cost-effective biomass processing solutions. This advancement in particle-level mechanics could revolutionize how biomass handling systems are designed and operated, contributing to more sustainable and reliable renewable energy production.

09 BIOMASS FUELS↗
DOE OSTI2019

Aqueous Carbon Quantum Dot-Embedded PC60-PC61 BM Nanospheres for Ecological Fluorescent Printing: Contrasting Fluorescence Resonance Energy-Transfer Signals between Watermelon-like and Random Morphologies

To go beyond the PC60 surfactant structure, the double-layer micelle morphology in water motivates exploration of altered protocols to produce new morphologies. Furthermore, the low photoluminescence quantum yield of aqueous fullerene-based particles encourages high fluorescence to create a light-emitting display. With this in mind, we established new hybrid n-type nanospheres with carbon quantum dot (CQD)-embedded PC60-PC61BM particles, processed using two different protocols. The homogenizer-assisted PC60-CQD-PC61BM resulted in a watermelon-shaped spherical particle, whereas a circular morphology with randomly embedded CQDs was observed in the microwave-treated hybrids. More surprisingly, the watermelon-shaped colloid induced efficient fluorescence resonance energy transfer (FRET) between the CQD and C-60 molecules of PC61BM, and the FRET-mediated emission signature diminished gradually as the stripe patterns collapsed. This phenomenon allowed different fluorescent colors in the colloidal printing film. We thereby provided the new carrier dynamics of the particle photonic activities of the developed aqueous PC60-based colloids with the possibility of ecological utilization.

carbon dot particles↗
DOE OSTI2026

Universal Workflow Language and Software Enable Geometric Learning and FAIR Scientific Protocol Reporting

Written language and conventional data structures for representing scientific procedures suffer from low process detail, often fail to accurately represent protocols, and lack universality. New strategies for the handling of experimental data are needed to provide viable process information for both humans and machines. In this work, we present the universal workflow language (UWL) and interface (UWLi). UWL is a findable, accessible, interoperable, and reusable (FAIR)-compatible, graph-based data architecture that can capture arbitrary scientific procedures through workflow representation, and UWLi is an accompanying software package for building, manipulating, and interpreting UWL entries. The UWL format was found to be highly effective in identifying deficiencies in the reported process details of high-impact, peer-reviewed scientific journals, and in simulated scenarios, the graph format was shown to be more effective than conventional methods in predictively modeling the outcome of diverse scientific protocols. Implementation of UWL could enable more accurate scientific communication and more impactful process datasets.

14 SOLAR ENERGY↗
DOE OSTI2025

Quantum Network Repeater Simulation Package (QNPack) v1.0.0

Existing quantum network testbeds and prototypes are typically implemented in laboratory experiments with limited functionality and operate in a tightly coupled manner. These characteristics make it difficult to evaluate the behavior of emerging quantum platforms and protocols beyond local resource limitations. The QNPack software enables full-stack modeling of quantum repeater networks that allows researchers to simulate new approaches, and understand emergent behaviors, from local to national scales. Novel capabilities include: (1) performant and accurate quantum models that can be executed as independent simulations, which will allow users to characterize specific analog quantum processes, quantum devices, and protocols, (2) a modular and extensible approach to the simulation architecture to accommodate new quantum technologies, protocols, and topologies as they are developed across the quantum repeater generations under evaluation, and (3) a focus on managing the interactions between the simulation framework sub-components so that they may be re-used and composed in flexible ways.

Kissel, Ezra [Lawrence Berkeley National Laborator↗
DOE OSTI2023

Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR activity in Cu-SSZ-13

The influence of the copper ion exchange protocol on SCR activity of SSZ-13 is quantified. Using the same parent SSZ-13 zeolite, four exchange protocols are used to assess how exchange protocol impacts metal uptake and SCR activity. Large differences in the SCR activity, nearly 30 percentage points at 160 °C at constant copper content, are observed for different exchange protocols implying that different exchange protocols lead to different copper species. Hydrogen temperature programmed reduction on selected samples and infrared spectroscopy of CO binding corroborates this conclusion as the reactivity at 160 °C correlates with the intensity of the IR band at 2162 cm -1 . DFT-based calculations show that such an IR assignment is consistent with CO adsorbed on a Cu(I) cation within an eight-membered ring. This work shows that SCR activity can be influenced by the ion exchange process even when different protocols lead to the same metal loading. Perhaps most interesting, a protocol used to generate Cu-MOR for methane to methanol studies led to the most active catalyst both on a unit mass or unit mole copper basis. This points to a yet not recognized means to tailor catalyst activity as the open literature is silent on this issue.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Technology Applicable to Remote Hazardous Constituents and Waste Stream Grouping

Originally, Rocky Flats transuranic (TRU) waste was managed from waste streams that were composed of similar chemical constituents and were generated from identical processes. Early waste processing at Idaho National Laboratory (INL) maintained the Rocky Flats record until INL began generating their own item description codes (IDCs). Ultimately TRU waste management at INL was driven to combine wastes from all IDCs that were assigned by Rocky Flats to a summary category group regardless of whether the chemical constituents in the waste were known or not. At this point, the Waste Isolation Pilot Plant (WIPP) certified program requirements to process the TRU waste according to waste streams was nearly eliminated. In April 2018, operations in the Sludge Repackage Project (SRP) area were halted by a radiological materials release accident in which drums containing waste experienced a loss of containment after over-pressurization occurred. Four SRP drums, repackaged in the Accelerated Retrieval Project (ARP) V area, had an adverse, delayed chemical reaction event occur when prohibited materials from one container were mixed with chemically-incompatible materials from other containers in the repackaging process. This incident was the direct result of processing unknowns under a protocol where the components of the waste were added to incompatible materials resulting in a run-away reaction. After a Difficult Waste Team (DWT) and Los Alamos National Laboratory – Carlsbad Operations (LANL-CO) subject matter expert (SME) visit in September 2019, it was determined by the team that all of the work observed on the September visit was performed upstream of the certified program and that the Visual Examination (VE) and other methods typically used by the certified program were being used for Acceptable Knowledge (AK) augmentation. This augmentation was needed in order to determine what the constituents in the waste might be, and is based primarily on collections of VE results. The waste at INL that is being processed in what is considered to be the Priority 2 (yellow) and Priority 3 (red) lists either needs AK to be completed before certified characterization can occur or is waiting to be processed because the waste has been mixed with unknown wastes resulting in a lack of information that could have impact of the ability to certify and ship the waste to the WIPP.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Direct Ab Initio Simulation of the Synthesis of BaZrO 3 and the Microstructure Impacts on Proton Transport

Controlling and predicting the processing-structure-performance relationship in functional materials is a grand challenge in materials science, with important implications for a wide range of emerging applications; a high fidelity understanding of the performance impact of microstructures formed under synthesis conditions is required to develop advanced materials, such as solid-state fuel cells and electrolyzers. Using the ceramic BaZrO 3 as a case study, we directly simulate the synthesis and investigate how proton transport is dictated by microstructures. We develop a framework that couples density functional theory (DFT), machine-learning interatomic potential (MLIP) driven molecular dynamics, and grand canonical Monte Carlo to perform large-scale, microstructure-resolved, atomistic simulations of proton transport in experimentally representative polycrystalline structures. Our fully ab initio approach, using a MLIP as a proxy for DFT, allows us to quantify the competition between two distinct diffusion mechanisms: one associated with grain-boundary regions and another within grains. When the impacts of grain boundaries are taken into account, proton transport exhibits substantial deviation from the bulk oxide limit. This addresses long-standing discrepancies between theory and experiments. Our integrated approach provides atomistic insight into microstructure-dependent proton pathways in BaZrO 3 and establishes a general protocol for predicting processing-structure-performance relationships.

organic↗
DOE OSTI2024

Elucidating the Role of Carbon Conductive Additive in the Processing and Electrochemical Behavior of Surface-Modified Si Anodes

In the present work, we explore the impact of conducting carbon on the processing of silicon (Si)-rich electrodes, their resulting cycling performance, and parasitic side reactions. We employed three different carbon additives, Super C45 (carbon black), Super C65 (carbon black), and TIMCAL C-NERGY KS 6L (graphite), with varying sizes and morphologies to determine how these parameters influence the structure and the electrochemical behavior of the cast electrodes. Raman mapping indicates that the improved performance achieved using C45 can be explained by the homogeneous distribution of Si and carbon, enabling the formation of continuous electrical pathways throughout the electrode. Further, this finding aligns with the results of ζ potential measurements, which indicate that C45 can maintain more stable dispersions in N-methyl-2-pyrrolidone (NMP) compared with the other carbon additives. However, electrodes with C45 as the conducting agent exhibited increased parasitic side reactions, as evidenced by the leakage current obtained from voltage hold experiments. These side reactions can have adverse effects on the calendar life of the electrode. Furthermore, the Raman maps of the electrodes reveal heterogeneities in Si and carbon distribution with lower carbon content, especially with only 2% carbon. This drastically impacts the cyclability of the electrodes, with portions of the low-carbon electrodes that remain unable to undergo cycling even at slow rates (0.2 Ah g –1 ). Additionally, we found that slower formation rates are favored in the context of parasitic side reactions, although slower formation rates can potentially create thicker passivating films that could hinder Li + -ion transport. Therefore, we emphasize the need for an intricate balance in materials selection and cycling protocol for optimal electrode processing and electrochemical behavior.

25 ENERGY STORAGE↗
DOE OSTI2020

Mercury Speciation During Vitrification of LAW

n this work, laboratory and engineering-scale tests were conducted that mimic the reactive environment of the Hanford Tank Waste Treatment and Immobilization Plant (WTP) low activity waste (LAW) melter and off-gas system in order to assess the speciation of mercury at select points in the processing system. The experimental protocols, test equipment, feed materials used, and rationale for testing are detailed in the Test Plan for this work. Particular attention was paid to the amount and speciation of mercury in submerged bed scrubber (SBS) solutions, which are intended to be recycled back to the melter feed at the WTP. Results are presented from detailed mercury analysis of these solutions using Environmental Protection Agency (EPA) Method 1630 and modifications to this method for dimethyl mercury and methyl mercury as well as EPA Method 1631 and modifications to this method for total, dissolved, elemental, suspended, and ionic mercury. Testing was conducted in two separate sets of experiments: (1) One set of tests (crucible-scale furnace tests) that involved heating small batches of mercury-spiked melter feed in crucibles to determine the amount of mercury retained in the glass and the species of mercury in the exhaust gases; (2) A second set of tests (DM10 melter tests) was planned that involved creating LAW melter plenum gas compositions using the DM10 melter system, injecting mercury into the off-gas stream, and passing that stream though a reactor that simulates various plenum gas conditions. Operational issues led to the need to use one of the VSL DM100 melters in place of the planned DM10 melter for these tests. The speciation of mercury after exposure to those conditions was monitored. In both sets of tests, the exhaust gases were run through a scrubber that was intended to mimic the LAW SBS in order to determine how much of the mercury exiting the melter would be retained in the primary off-gas system fluids and in what form. After passing through the SBS, the exhaust stream was analyzed to determine particulate, ionic, elemental, and total mercury passing downstream of the SBS. In tests employing gases derived from the DM100 melter that were spiked with elemental mercury, the processing system provided gas temperatures and residence times that are representative of the WTP LAW vitrification system in order to assess the effect of those conditions on mercury speciation. The Decontamination Factor (DF) across the system in the tests with mercury-spiked DM100 melter exhaust was determined using the analytical data from EPA Method 30B (Fluegas Adsorption Mercury Speciation (FAMS TM )) exhaust samples and the amount of mercury detected in the SBS solutions. Mercury species used in melter feed crucible scale tests were divalent (chloride and iodide), monovalent (chloride and fluoride), and elemental mercury. Individual tests included only a single form of mercury in the feed. The results for total mercury mass balances in the crucible tests are also presented.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Enhanced Quantum Synchronization via Quantum Machine Learning

Abstract The quantum synchronization between a pair of two‐level systems inside two coupled cavities is studied. By using a digital–analog decomposition of the master equation that rules the system dynamics, it is shown that this approach leads to quantum synchronization between both two‐level systems. Moreover, in this digital–analog block decomposition, the fundamental elements of a quantum machine learning protocol can be identified, in which the agent and the environment (learning units) interact through a mediating system, namely, the register. If the algorithm can be additionally equipped with a classical feedback mechanism, which consists of projective measurements in the register, reinitialization of the register state, and local conditional operations on the agent and environment subspace, a powerful and flexible quantum machine learning protocol emerges. Indeed, numerical simulations show that this protocol enhances the synchronization process, even when every subsystem experiences different loss/decoherence mechanisms, and gives the flexibility to choose the synchronization state. Finally, an implementation is proposed, based on current technologies in superconducting circuits.

Cárdenas‐López, Francisco A.↗
DOE OSTI2021

Germplasm cryopreservation of macroalgae for aquaculture breeding and natural resource conservation: A review

The expansion of the global macroalgal aquaculture and climate change creates the need for germplasm preservation of valuable aquaculture strains and maintenance of natural biodiversity. Compared to the large number of studies in fish and shellfish species, relative few studies have been conducted on the macroalgal germplasm cryopreservation. The first cryopreservation of macroalgae to –75 °C was reported on Neopyropia tenera (formerly called Porphyra tenera) in 1964. To date, a total of 34 studies reported germplasm cryopreservation in 33 species, including Chlorophyta (7 species), Ochrophyta (14 species), and Rhodophyta (12 species). Here, the goal of this review was to summarize the published studies on macroalgal germplasm cryopreservation, compare the reported protocols for the cryopreservation process, and identify the factors affecting post-thaw viability. Overall, macroalgal germplasm cryopreservation included haploid or diploid thalli, spores, and gametes. Cryotubes (1.5-ml or 2-ml) have been widely used to package germplasm samples for cooling and storage in most studies, and the 0.5-ml straws and 5-ml cryotubes have been used in several studies. Two approaches (programmable controlled cooling and vitrification) were employed for macroalgal germplasm cryopreservation. A two-step programmable controlled cooling (e.g., from initial culture temperature to a frozen temperature, such as –40 °C, and then directly plunging into liquid nitrogen at –196 °C) was determined to be an effective cooling strategy. Vitrification, a super rapid cooling for a sample to form non-crystalline amorphous solid, was applied on macroalgal germplasm cryopreservation with sample encapsulation and dehydration. Survival of post-thaw samples varied significantly in different studies. Based on research updates, recommendations are made for future research. It is expected that this review can serve as a foundation for future germplasm banking of macroalgae for aquaculture and biodiversity preservation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Calcium-mediated nitrogen reduction for electrochemical ammonia synthesis

Ammonia (NH 3 ) is a key commodity chemical for the agricultural, textile and pharmaceutical industries, but its production via the Haber–Bosch process is carbon-intensive and centralized. Alternatively, an electrochemical method could enable decentralized, ambient NH 3 production that can be paired with renewable energy. The first verified electrochemical method for NH 3 synthesis was a process mediated by lithium (Li) in organic electrolytes. So far, however, elements other than Li remain unexplored in this process for potential benefits in efficiency, reaction rates, device design, abundance and stability. In our demonstration of a Li-free system, we found that calcium can mediate the reduction of nitrogen for NH 3 synthesis. Here we verified the calcium-mediated process using a rigorous protocol and achieved an NH 3 Faradaic efficiency of 40 ± 2% using calcium tetrakis(hexafluoroisopropyloxy)borate (Ca[B(hfip) 4 ] 2 ) as the electrolyte. Our results offer the possibility of using abundant materials for the electrochemical production of NH 3 , a critical chemical precursor and promising energy vector

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Engineering long-lived entanglement through dissipation in quantum hybrid solid-state platforms

Spin squeezing, a form of many-body entanglement, is a crucial resource in quantum metrology and information processing. While experimentally viable protocols for generating stable spin squeezing have been proposed in quantum optics setups, there is growing interest in quantum hybrid solid-state systems as alternative platforms for both engineering and exploring many-body quantum phenomena. In this work, we propose a scheme to generate long-lived spin squeezing in an ensemble of solid-state qubits interacting with electromagnetic noise emitted by a squeezed solid-state bath. We identify the conditions under which quantum correlations within the bath can be transferred to the qubit array, driving it into an entangled state independently of its initial configuration. To assess the experimental feasibility of our approach, we analyze the dynamics of an array of solid-state spin defects coupled to a common ferromagnetic bath, which is driven into a non-equilibrium squeezed state through its interaction with a surface acoustic wave mode. Our results demonstrate that the ensemble can exhibit steady-state spin squeezing under suitable conditions, opening new pathways for the generation of robust many-body entanglement in solid-state spin ensembles.

NV centers↗
DOE OSTI2025

Randomized Adiabatic Quantum Linear Solver Algorithm with Optimal Complexity Scaling and Detailed Running Costs

Solving linear systems of equations is a fundamental problem with a wide variety of applications across many fields of science, and there is increasing effort to develop quantum linear solver algorithms. Subaşı et al. [Phys. Rev. Lett. 122, 060504 (2019)] proposed a randomized algorithm inspired by adiabatic quantum computing, based on a sequence of random Hamiltonian simulation steps, with suboptimal scaling in the condition number 𝜅 of the linear system and the target error 𝜖. Here we go beyond these results in several ways. Firstly, using filtering [Lin and Tong, Quantum 4, 361 (2020)] and Poissonization techniques [Cunningham and Roland, ArXiv:2406.03972 (2024)], the algorithm complexity is improved to the optimal scaling 𝑂⁡(𝜅⁢log (1/𝜖))—an exponential improvement in 𝜖, and a shaving of a log 𝜅 scaling factor in 𝜅. Secondly, the algorithm is further modified to achieve constant factor improvements, which are vital as we progress towards hardware implementations on fault-tolerant devices. We introduce a cheaper randomized walk operator method replacing Hamiltonian simulation—which also removes the need for potentially challenging classical precomputations; randomized routines are sampled over optimized random variables; circuit constructions are improved. We obtain a closed formula rigorously upper bounding the expected number of times one needs to apply a block-encoding of the linear system matrix to output a quantum state encoding the solution to the linear system. The upper bound is 837⁢𝜅 at 𝜖 = 10 −10 for Hermitian matrices.

97 MATHEMATICS AND COMPUTING↗