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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 235 records · Page 13

Outcomes of HPC User Support using a Science Gateway AI Assistant

High Performance Computing (HPC) is a vital resource for nuclear energy research, facilitating advanced simulations and complex modeling of the quantification and qualification of advanced reactor technology. However, a common gap in knowledge exists around utilizing HPC systems, particularly for nuclear energy researchers unfamiliar with specific HPC systems. A researcher may be well-versed in using one HPC system and understanding its associated processes. Yet, they might struggle when faced with a different HPC system and its unique processes. HPC support staff play a crucial role in addressing these challenges by providing educational resources and assisting users. However, they also face the challenge of maintaining these systems and ensuring they run efficiently for all users, a responsibility that can be challenging to scale effectively with the increasing demand and expansion of HPC systems. This paper addresses this knowledge gap with an artificial intelligence (AI) assistant that offers on-demand, site-specific HPC support for researchers. Idaho National Laboratory (INL) has deployed an AI assistant that is intended to supplement expert HPC support staff and assist nuclear energy researchers. This paper reports on a four-and-a-half-month study evaluating the integration of an AI assistant within a science gateway, with the goal of enhancing existing HPC support.

97 MATHEMATICS AND COMPUTING↗

RAG for FLAG: AI Assistance for a Physics Code

Artificial intelligence (AI) has quickly become an important tool in scientific research, where significant efforts are underway to develop tools that will expedite the research process. One area of particular impact is scientific software, which can be particularly complex, and therefore time consuming to learn and use effectively. AI assistants are increasingly helping to streamline the process by performing tasks such as interactively answering user questions or suggesting solutions. Los Alamos National Laboratory (LANL) develops several advanced scientific codes, such as FLAG, which can be used to run multiphysics simulations. With this study, our goal was to develop an AI assistant for FLAG that could help make the process of understanding the software and running physics simulations more efficient. To develop an AI assistant for FLAG, we used a method called retrieval-augmented generation (RAG), which is a technique that uses information from relevant data sources to enhance the accuracy of large language models (LLMs). We used the FLAG user manual and other FLAG documentation as the knowledge base for the RAG system. When a user provides a query, RAG retrieves relevant sections from the knowledge base in response, then uses those excerpts to generate grounded and contextually rich answers. We found that our AI assistant was able to provide context aware answers and source references to user queries. To evaluate performance, we developed a set of 40 benchmark questions and compared the accuracy of the responses to those of two standard LLMs without retrieval. Our AI assistant significantly outperformed the standard LLMs at answering FLAG-related questions, with an 82.5% accuracy rate, compared to 47.5% for both of the standard LLMs. This has the potential to make the process of learning and using FLAG much easier, especially for new users. Ultimately, it supports LANL’s broader mission by empowering scientists and engineers to focus more on discovery and analysis rather than on navigating complex software systems.

97 MATHEMATICS AND COMPUTING↗

Plasma-Assisted Pre-Chamber Ignition System for Highly Dilute Stoichiometric Heavy-Duty Natural Gas Engines (Final Technical Report)

This project explored advanced ignition technologies to significantly enhance efficiency and reduce operating costs for heavy-duty natural gas engines operating at stoichiometric conditions, while meeting ultra-low NOx emission standards. The main goal was to develop and validate a plasma-assisted pre-chamber ignition system that could deliver at least a 2% increase in brake thermal efficiency (BTE) and a 4% decrease in total cost of ownership (TCO) compared to a typical multi-cylinder engine with three-way catalyst aftertreatment, ensuring compatibility with the expected 2027 EPA/CARB regulations. In the first half of the project, the research team concentrated on developing and testing plasma-assisted pre-chamber ignition using nanosecond pulsed discharges. Extensive experiments were conducted in an optically accessible rapid-compression and expansion machine, a constant-volume chamber, and an optical single-cylinder engine. Experiments were coupled with CFD simulations. The work produced unique insights into pre-chamber flame formation, jet ignition, dilution effects, and flame quenching at pressures, temperatures, and dilution levels relevant to engines. Although plasma-assisted ignition showed promise in controlled lab settings, the research also identified fundamental and practical challenges when applying this technology to real engine conditions. Midway through the project, a crucial pivot was made, guided by three key findings. First, the power electronics required for nanosecond plasma discharges were found to be too costly for commercial use, undermining the project’s cost-of-ownership goals. Second, nanosecond plasma ignition was highly sensitive to turbulent flow in the pre-chamber, resulting in lower ignition reliability than traditional spark under engine-like conditions. Third, achieving a truly diffuse low-temperature plasma at high pressures near top dead center was not possible, reducing the anticipated chemical enhancement benefits. These results collectively suggested that continuing with plasma-assisted ignition was unlikely to meet both efficiency and cost objectives. In response, the project shifted focus to a more realistic approach: enhancing traditional spark-based pre-chamber ignition with significantly less spark energy. Using insights gained earlier in the project, the team redesigned the pre-chamber to maintain high dilution tolerance and quick combustion, even with lower ignition energy. Testing confirmed that with optimized pre-chamber design and combustion timing, a lower-energy spark could reliably ignite highly diluted stoichiometric mixtures, reduce burn time, and boost thermal efficiency. Final engine testing and techno-economic analysis verified that this revised approach successfully achieved the project goals. The optimized pre-chamber ignition system provided over a 2% increase in calculated brake thermal efficiency compared to the baseline engine. Notably, the lower ignition energy and simplified hardware reduced component stress, extended maintenance intervals, and lowered the total cost of ownership. When used with stoichiometric operation and traditional three-way aftertreatment, the system remained compatible with near-zero NOx emissions targets without increasing cost or complexity in the emissions control system. In summary, although the project deviated from its initial plasma-assisted ignition idea, the work produced a more practical and commercially viable solution. The results show that precisely optimized, low-energy pre-chamber spark ignition can significantly improve efficiency and reduce overall ownership costs for heavy-duty natural gas engines. This directly aligns with DOE goals for cleaner, more efficient, and cost-effective transportation technologies.

03 NATURAL GAS↗

Baseline experimental investigation of an electrohydrodynamically assisted heat pipe

The increases in power demand and associated thermal management requirements of future space programs such as potential Lunar/Mars missions will require enhancing the operating efficiencies of thermal management devices. Currently, the use of electrohydrodynamically (EHD) assisted thermal control devices is under consideration as a potential method of increasing thermal management system capacity. The objectives of the currently described investigation included completing build-up of the EHD-Assisted Heat Pipe Test bed, developing test procedures for an experimental evaluation of the unassisted heat pipe, developing an analytical model capable of predicting the performance limits of the unassisted heat pipe, and obtaining experimental data which would define the performance characteristics of the unassisted heat pipe. The information obtained in the currently proposed study will be used in order to provide extensive comparisons with the EHD-assisted performance observations to be obtained during the continuing investigation of EHD-Assisted heat transfer devices. Through comparisons of the baseline test bed data and the EHD assisted test bed data, accurate insight into the performance enhancing characteristics of EHD augmentation may be obtained. This may lead to optimization, development, and implementation of EHD technology for future space programs.

Duncan, A. B.↗

Brain-controlled body movement assistance devices and methods

Methods, devices, systems, and apparatus, including computer programs encoded on a computer storage medium, for brain-controlled body movement assistance devices. In one aspect, a device includes a brain-controlled body movement assistance device with a brain-computer interface (BCI) component adapted to be mounted to a user, a body movement assistance component operably connected to the BCI component and adapted to be worn by the user, and a feedback mechanism provided in connection with at least one of the BCI component and the body movement assistance component, the feedback mechanism being configured to output information relating to a usage session of the brain-controlled body movement assistance device.

47 OTHER INSTRUMENTATION↗

Metal-assisted etch combined with regularizing etch

In an aspect of the disclosure, a process for forming nanostructuring on a silicon-containing substrate is provided. The process comprises (a) performing metal-assisted chemical etching on the substrate, (b) performing a clean, including partial or total removal of the metal used to assist the chemical etch, and (c) performing an isotropic or substantially isotropic chemical etch subsequently to the metal-assisted chemical etch of step (a). In an alternative aspect of the disclosure, the process comprises (a) performing metal-assisted chemical etching on the substrate, (b) cleaning the substrate, including removal of some or all of the assisting metal, and (c) performing a chemical etch which results in regularized openings in the silicon substrate.

42 ENGINEERING↗

Using Federal Energy Assistance Funds for PV to Reduce Energy Burden for Low-Income Households

Though the rapid decline in the cost of solar has resulted in unprecedented levels of solar deployment across the country, the majority of residential solar installations have been in middle-to-affluent households. Also, federal energy assistance programs have traditionally focused on weatherization with energy efficiency measures or bill assistance. Coupled with innovative financing mechanisms, solar photovoltaics (PV) now present another attractive option for helping low-income households reduce their energy burden. Seizing this opportunity, several states have undertaken efforts to include solar investments in Department of Health and Human Services' Low-Income Heating and Energy Assistance Program (LIHEAP) and the Department of Energy's Weatherization Assistance Program (WAP) funded projects. To support these state initiatives, DOE's WAP and the Solar Energy Technologies Office (SETO) have been collaborating with the National Renewable Energy Laboratory (NREL) to provide states with additional guidance and technical support to gain approval to use WAP funds for PV. Early examples of states demonstrating cost effectiveness of PV within Colorado and New York state SETO and NREL have also begun exploring how established solar business models could align with the LIHEAP utility assistance model.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Brain-controlled body movement assistance devices and methods

Methods, devices, systems, and apparatus, including computer programs encoded on a computer storage medium, for brain-controlled body movement assistance devices. In one aspect, a device includes a brain-controlled body movement assistance device with a brain-computer interface (BCI) component adapted to be mounted to a user, a body movement assistance component operably connected to the BCI component and adapted to be worn by the user, and a feedback mechanism provided in connection with at least one of the BCI component and the body movement assistance component, the feedback mechanism being configured to output information relating to a usage session of the brain-controlled body movement assistance device.

42 ENGINEERING↗

Metal-assisted etch combined with regularizing etch

In an aspect of the disclosure, a process for forming nanostructuring on a silicon-containing substrate is provided. The process comprises (a) performing metal-assisted chemical etching on the substrate, (b) performing a clean, including partial or total removal of the metal used to assist the chemical etch, and (c) performing an isotropic or substantially isotropic chemical etch subsequently to the metal-assisted chemical etch of step (a). In an alternative aspect of the disclosure, the process comprises (a) performing metal-assisted chemical etching on the substrate, (b) cleaning the substrate, including removal of some or all of the assisting metal, and (c) performing a chemical etch which results in regularized openings in the silicon substrate.

36 MATERIALS SCIENCE↗

A Novel Continuous Ultrasound-Assisted Leaching Process for Rare Earth Element Extraction: Environmental and Economic Assessment

Rare earth elements (REEs) make up integral components in personal electronics, healthcare instrumentation, and modern energy technologies. REE leaching with organic acids is an environmentally friendly alternative to traditional extraction methods. Our previous study demonstrated that batch ultrasound-assisted organic acid leaching of REEs can significantly decrease environmental impacts compared to traditional bioleaching. The batch method is limited to small volumes and is unsuitable for industrial implementation. This study proposes a novel approach to increase reaction volume using a continuous ultrasound-assisted organic acid leaching method. Laboratory experiments showed that continuous ultrasound-assisted leaching increased the leaching rate (µg/h) 11.3–24.5 times compared to our previously reported batch method. Techno-economic analysis estimates the cost of the continuous approach using commercially purchased organic acids is $\$$9465/kg of extracted REEs and $\$$4325/kg of extracted REEs, using gluconic acid and citric acid, respectively. The sensitivity analysis reveals that substituting commercially purchased organic acids with microbially produced biolixiviant can reduce the process cost by approximately 99% while minimally increasing energy consumption. Environmental assessment shows that most of the emissions stemmed from the energy required to power the ultrasound reactor. We concluded that increased leaching capacity using a continuous ultrasound-assisted approach is feasible, but process modifications are needed to reduce the environmental impact.

54 - ENVIRONMENTAL SCIENCES/GLOBAL CLIMATE CHANGE ↗

Performance of a Robotic Assistance Device in Computed Tomography-Guided Percutaneous Diagnostic and Therapeutic Procedures

PurposeTo evaluate a commercially available robotic assistance device for computed tomography-guided diagnostic and therapeutic interventions, compared to regular, manually performed CT scan-guided interventions in terms of precision, exposure to radiation to the patient and intervention time.Materials and MethodsOver a period of 6 months, 55 consecutive patients were recruited and treated using robotic assistance and compared to a control group of 101 patients previously treated with a regular CT scan-guided, manual approach. Evaluated parameters were precision (deviation from planned target and number of needle replacements), radiation exposure to the patient and intervention time. Evaluations were performed with regard to complexity (in-plane vs out-of-plane interventions) and type of anesthesia (general vs local).ResultsParameters related to precision were in general significantly better in the robotic assistance group (p < 0.01) with a mean deviation of 1.2 mm (± 1.6 mm) compared to 2.6 mm (± 1.1 mm) in the comparison group. Compared to manual procedure, the mean intervention time was reduced by 15 min (± 5.4 min) on average for an out-of-plane needle placement in the robotic group. There was no increase of exposure to radiation to the patient while radiation exposure for the physician was reduced to zero when the navigation system was used.ConclusionCompared to manual placement, the use of a robotic assistance device in out-of-plane CT-guided interventions under general anesthesia allows for probe placement with high precision. Intervention time is reduced with no increase of exposure to radiation to the patient.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Switching Time Probing in Electric Field–Assisted Magnetization of PbZrTiO{sub 3}/Cobalt Structure

Electric field–assisted full magnetization switching in a multiferroic heterostructure composed of a PbZrTiO{sub 3} (PZT) substrate and 100 nm cobalt (Co) layer was investigated. For this, by measuring magnetic in plane anisotropy of the sample, using magneto-optical Kerr effect (MOKE), it was shown that the sample has a uniaxial anisotropy. In addition, the coercive field of the Co layer can be tuned by applying an electric field to the PZT which can be used in electric field–assisted magnetization reversal in the Co layer. Direct measurement reveals that electric field–assisted magnetization switching in layers take place in about 100 μs that is in compatibility with domain wall motion. Our measurement is a promising technique for probing of switching time in electric field–assisted magnetization switching elements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Plant-wide modeling and techno-economic analysis of a direct non-oxidative methane dehydroaromatization process via conventional and microwave-assisted catalysis

Direct non-oxidative methane dehydroaromatization (DHA) process via conventional and microwave (MW)-assisted thermo-catalytic catalysis is studied. Rate models for methane DHA reactions, including the effect of catalyst deactivation, are developed by using the in-house experimental data. Model results for gas concentration profile and catalyst deactivation are in good agreement with the experimental data. This rate model is then used for the development of dynamic multi-scale, multi-physics commercial-scale reactor models. Total number of fixed bed reactors desired for a cyclic steady state process is estimated. Plant-wide models are then developed for conventional and MW-assisted processes for producing products of desired specifications. Techno-economic analysis of the methane DHA process is undertaken. Economics of these methane DHA processes are compared with the typical multi-step natural gas to aromatics production process via methanol synthesis. Sensitivity of internal rate of return (IRR) and net present value (NPV) to various economic and process parameters such as plant scale, desired rate of return, reactor cost, feedstock and utility cost, catalyst variable cost, and MW reactor cost is studied. Here, electric equivalent efficiency of the conventional methane DHA process is found to be 69.2 % and 67.3 % at 750 °C and 800 °C, respectively, while the MW-assisted methane DHA process has the electric equivalent efficiency of 48.9 % at 800 °C. IRRs of the conventional methane DHA process at 750 °C and 800 °C, and MW-assisted process are 15.2 %, 17.5 %, and 18.8 %, respectively for a methane feed flowrate of 19,782 kg/h, while the IRR of the multi-step natural gas to aromatics production process is estimated to be 0 % for the same plant scale. Impact of change in the methane price, electricity price, and catalyst cost is found to be considerable on the process economics, while the cost of the MW reactor is found to have negligible impact.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data-assisted combustion simulations with dynamic submodel assignment using random forests

This investigation outlines a data-assisted approach that employs random forest classifiers for local and dynamic submodel assignment in turbulent-combustion simulations. This method is demonstrated in simulations of a single-element GOX/GCH4 rocket combustor; a priori as well as a posteriori assessments are conducted to (i) evaluate the accuracy and adjustability of the classifier for targeting different quantities of interest (QoIs), and (ii) assess improvements, resulting from the data-assisted combustion model assignment, in predicting target QoIs during simulation runtime. Results from the a priori study show that random forests, trained with local flow properties as input variables and combustion model errors as training labels, assign three different combustion models – finite-rate chemistry (FRC), flamelet progress variable (FPV) model, and inert mixing (IM) – with reasonable classification performance even when targeting multiple QoIs. Applications in a posteriori studies demonstrate improved predictions from data-assisted simulations, in temperature and CO mass fraction, when compared with monolithic FPV calculations. An additional a posteriori data-assisted simulation of a modified configuration demonstrates that the present approach can be successfully applied to different configurations, as long as thermophysical behavior can be represented by the training data. Furthermore, these results demonstrate that this data-driven framework holds promise for dynamic combustion submodel assignments in reacting flow simulations.

42 ENGINEERING↗

Surfactant-assisted hydrothermal synthesis of TiO{sub 2}/reduced graphene oxide nanocomposites and their photocatalytic performances

Titanium dioxide/reduced graphene oxide nanocomposites (TiO{sub 2}/RGO-X, X=S, T or C, was denoted sodium dodecyl benzene sulfonate, Triton X-100 and cetyl trimethyl ammonium bromide, respectively) were synthesized using a one-step surfactant-assisted hydrothermal method. The characterization of phase structure and morphology of the as-obtained nanocomposites reveals that TiO{sub 2} in the TiO{sub 2}/RGO-X exhibits the morphologies of nanoparticles, nanowires and array-like nanowires on the surface of RGO, respectively. Compared with the control TiO{sub 2}/RGO nanocomposite, TiO{sub 2}/RGO-X presents an excellent photocatalytic activity. With uniform array-like TiO{sub 2} nanowires on the surface of RGO, the TiO{sub 2}/RGO-C shows a significant enhancement in the photocatalytic efficiency. Besides, a deeper insight into the growth mechanism of TiO{sub 2}/RGO nanocomposites is put forward. This work indicates that the surfactant-assisted hydrothermal method is an effective approach to improve the structure, morphology and photocatalytic performance of TiO{sub 2}/RGO composites. Moreover, the surfactants with various types can interact with the precursors of TiO{sub 2} and RGO in different ways. - Graphical abstract: Illustration of the preparation processes and their photocatalytic performances of TiO{sub 2}-based nanocomposites Display Omitted - Highlights: • TiO2/RGO synthesized with different surfactants show diverse morphologies. • The growth mechanisms of TiO2/RGO assisted with surfactants are deep researched. • With the assistance of CTAB, TiO2/RGO-C contains uniform array-like TiO2 nanowire. • TiO2/RGO-C exhibits a significant enhancement of its photocatalytic efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterization, properties and catalytic application of TiO{sub 2} nanotubes prepared by ultrasonic-assisted sol-hydrothermal method

Graphical abstract: A novel class of titania nanotubes (TNTs) have been prepared by ultrasonic assisted sol-hydrothermal method using tetrabutyl titanate and ethanol as the precursors. The physicochemical characteristics of the catalysts were investigated by transmission electron microscopy, X-ray diffraction, Brunauer–Emmett–Teller method, Differential Scanning Calorimeters-Thermogravimetric Analysis (DSC–TG) and UV–vis absorption spectra. The photocatalytic activity of the products was evaluated in terms of reactive brilliant red X-3B in an aqueous solution under UV irradiation for 1 h. The results showed that the catalyst revealed an excellent photocatalytic activity. The degradation rate of reactive brilliant X-3B could be up to 96%. Display Omitted Highlights: ► TiO{sub 2} nanotubes were prepared by ultrasonic-assisted sol-hydrothermal method. ► TEM, HRTEM, XRD, and BET were used to study morphology and crystalline structure. ► FTIR, DSC-TG was used to investigate pyrolytic process and phase structure. ► UV–vis absorption spectra were used to evaluate the photocatalysis of catalysts. ► Dye degradation result showed that the catalyst had excellent photocatalytic activity. -- Abstract: A novel class of titania nanotubes (TNTs) have been prepared by ultrasonic assisted sol-hydrothermal method using tetrabutyl titanate and ethanol as the precursors. The physicochemical characteristics of the catalysts were investigated by transmission electron microscopy (TEM), X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) method, Differential Scanning Calorimeters-Thermogravimetric Analysis (DSC-TG) and UV–vis absorption spectra. The photocatalytic activity of the products was evaluated in terms of reactive brilliant red X-3B in an aqueous solution under UV irradiation for 1 h. The results showed that the anatase nanotubes prepared by ultrasonic assisted sol-hydrothermal method exhibited excellent photocatalytic activity. The degradation rate of reactive brilliant X-3B could be up to 96%. The high degradation rate was attributed to the good crystalline pure-phase structure of nanotubes caused by ultrasound. Furthermore, the large surface areas also played an important role in the high degradation rate.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Cd–cysteine precursor nanowire templated microwave-assisted transformation route to CdS nanotubes

Graphical abstract: Cadmium sulfide polycrystalline nanotubes have been successfully synthesized by microwave-assisted transformation method using Cd–cysteine precursor nanowires as the source material and template in ethylene glycol at 160 °C or ethanol at 60 °C. Display Omitted Highlights: ► Cd–cysteine precursor nanowires were successfully synthesized in alkaline solution. ► CdS nanotubes were prepared by templated microwave-assisted transformation method. ► CdS nanotubes can well duplicate the size and morphology of precursor nanowires. ► This method has the advantages of the simplicity and low cost. -- Abstract: We report the Cd–cysteine precursor nanowire templated microwave-assisted transformation route to CdS nanotubes. In this method, the Cd–cysteine precursor nanowires are synthesized using CdCl{sub 2}·2.5H{sub 2}O, L-cysteine and ethanolamine in water at room temperature. The Cd–cysteine precursor nanowires are used as the source material and template for the subsequent preparation of CdS nanotubes by a microwave-assisted transformation method using ethylene glycol or ethanol as the solvent. This method has the advantages of the simplicity and low cost, and may be extended to the synthesis of nanotubes of other compounds. The products are characterized by X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM).

36 MATERIALS SCIENCE↗

Simple Sodium Dodecyl Sulfate-Assisted Sample Preparation Method for LC-MS-based Proteomic Applications

Sodium dodecyl sulfate (SDS) is one of the most popular laboratory reagents used for highly efficient biological sample extraction; however, SDS presents a significant challenge to LC-MS-based proteomic analyses due to its severe interference with reversed-phase LC separations and electrospray ionization interfaces. This study reports a simple SDS-assisted proteomic sample preparation method facilitated by a novel peptide-level SDS removal protocol. After SDS-assisted protein extraction and digestion, SDS was effectively (>99.9%) removed from peptides through ion substitution-mediated DS- precipitation with potassium chloride (KCl) followed by {approx}10 min centrifugation. Excellent peptide recovery (>95%) was observed for less than 20 {mu}g of peptides. Further experiments demonstrated the compatibility of this protocol with LC-MS/MS analyses. The resulting proteome coverage from this SDS-assisted protocol was comparable to or better than those obtained from other standard proteomic preparation methods in both mammalian tissues and bacterial samples. These results suggest that this SDS-assisted protocol is a practical, simple, and broadly applicable proteomic sample processing method, which can be particularly useful when dealing with samples difficult to solubilize by other methods.

59 BASIC BIOLOGICAL SCIENCES↗