Autonomous generation of single photon emitting materials
Single photon quantum materials discovery based on large dataset synthetic data generation.
Chemistry↗
SEARCH · Engineering Papers
Results for “heavy metal based sensor”
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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Demonstration of gold nanorod systems for enhanced total efficiency: Experimental and numerical analysis
This study investigates the photothermal performance of gold nanorods engineered to exhibit longitudinal plasmon resonances at 695 nm, 780 nm, and 970 nm. The work combines synthesis, structural characterization, extinction measurements, numerical modeling, and controlled temperature experiments to quantify how nanorod geometry, resonance tuning, concentration, and chamber shape jointly influence heat generation. Transmission electron microscopy confirms that increasing nanorod aspect ratio systematically shifts the longitudinal plasmon peak toward the near-infrared region. Extinction measurements show strong agreement with theoretical predictions, validating the numerical model across two independent datasets. Three chamber geometries were tested under laser excitation at 640 nm, 808 nm, and 980 nm: an ascending stepped base, a flat base, and a descending stepped base. Without nanorods, the ascending geometry produced the highest efficiency due to enhanced natural convection. After introducing gold nanorods, all geometries exhibited substantial thermal enhancement, with total efficiencies exceeding 20%. The strongest improvement was obtained for nanorods resonant at 780 nm with a mass concentration of 4.6 mg/mL implemented on the descending stepped-base geometry. This performance resulted from the combined effect of spectral overlapping with the 808 nm laser, the highest nanorod concentration, and localized heat accumulation that intensified buoyancy-driven flow. The findings demonstrate that total efficiency is governed by a synergistic interplay between optical resonance, nanoparticle concentration, and macroscopic chamber design, revealing the system-level coupling between nanoscale plasmonic absorption and macroscale heat-transfer phenomena. The results provide a validated framework for tuning nanoscale plasmonic absorbers and optimizing thermal systems for applications requiring efficient light-to-heat conversion.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Fabrication and test of battery separator materials resistant to thermal sterilization Final report
Fabrication and test of polyethylene base material for heat sterilization resistance and for battery separators in silver-zinc alkaline cell
STORAGE BATTERY↗
Monte Carlo modeling of atomic oxygen attack of polymers with protective coatings on LDEF
Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) will assist in understanding the mechanisms involved, and will lead to improved reliability in predicting in-space durability of materials based on ground laboratory testing. A computational simulation of atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of assumed mechanistic behavior of atomic oxygen and results of both ground laboratory and LDEF data, a predictive Monte Carlo model was developed which simulates the oxidation processes that occur on polymers with applied protective coatings that have defects. The use of high atomic oxygen fluence-directed ram LDEF results has enabled mechanistic implications to be made by adjusting Monte Carlo modeling assumptions to match observed results based on scanning electron microscopy. Modeling assumptions, implications, and predictions are presented, along with comparison of observed ground laboratory and LDEF results.
Bruce A. Banks↗
Flight Service Environmental Effects on Composite Materials and Structures
NASA Langley and the U.S. Army have jointly sponsored programs to assess the effects of realistic flight environments and ground-based exposure on advanced composite materials and structures. Composite secondary structural components were initially installed on commercial transport aircraft in 1973; secondary and primary structural components were installed on commercial helicopters in 1979; and primary structural components were installed on commercial aircraft in the mid-to-late 1980's. Service performance, maintenance characteristics, and residual strength of numerous components are reported. In addition to data on flight components, 10 year ground exposure test results on material coupons are reported. Comparison between ground and flight environmental effects for several composite material systems are also presented. Test results indicate excellent in-service performance with the composite components during the 15 year period. Good correlation between ground-based material performance and operational structural performance has been achieved.
H Benson Dexter↗
Atomic Dynamics of Multi‐Interfacial Migration and Transformations
Redox-induced interconversions of metal oxidation states typically result in multiple phase boundaries that separate chemically and structurally distinct oxides and suboxides. Directly probing such multi-interfacial reactions is challenging because of the difficulty in simultaneously resolving the multiple reaction fronts at the atomic scale. Using the example of CuO reduction in H 2 gas, a reaction pathway of CuO → monoclinic m-Cu 4 O 3 → Cu 2 O is demonstrated and identifies interfacial reaction fronts at the atomic scale, where the Cu 2 O/m-Cu 4 O 3 interface shows a diffuse-type interfacial transformation; while the lateral flow of interfacial ledges appears to control the m-Cu 4 O 3 /CuO transformation. Together with atomistic modeling, it is shown that such a multi-interface transformation results from the surface-reaction-induced formation of oxygen vacancies that diffuse into deeper atomic layers, thereby resulting in the formation of the lower oxides of Cu 2 O and m-Cu 4 O 3 , and activate the interfacial transformations. In conclusion, these results demonstrate the lively dynamics at the reaction fronts of the multiple interfaces and have substantial implications for controlling the microstructure and interphase boundaries by coupling the interplay between the surface reaction dynamics and the resulting mass transport and phase evolution in the subsurface and bulk.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Distributed quantum approximate optimization algorithm on a quantum-centric supercomputing architecture
Quantum approximate optimization algorithm (QAOA) has shown promise in solving combinatorial optimization problems by providing quantum speedup on near-term gate-based quantum computing systems. However, QAOA faces challenges for high-dimensional problems due to the large number of qubits required and the complexity of deep circuits, limiting its scalability for real-world applications. In this study, we present a distributed QAOA (DQAOA), which leverages distributed computing strategies to decompose a large computational workload into smaller tasks that require fewer qubits and shallower circuits than are necessary to solve the original problem. These sub-problems are processed using a combination of high-performance and quantum computing resources. The global solution is iteratively updated by aggregating sub-solutions, allowing convergence toward the optimal solution. We demonstrate that DQAOA can handle considerably large-scale optimization problems (e.g., 1000-bit problem), achieving a high solution quality and short time-to-solution, outperforming existing strategies. Furthermore, we realize DQAOA on a quantum-centric supercomputing architecture, paving the way for practical applications of gate-based quantum computers in real-world optimization tasks. To extend DQAOA’s applicability to materials science, we further develop an active learning algorithm integrated with our DQAOA (AL-DQAOA), which involves machine learning, DQAOA, and active data production in an iterative loop. We successfully optimize photonic structures using AL-DQAOA, indicating that solving real-world optimization problems using gate-based quantum computing is feasible. We expect the proposed DQAOA to be applicable to a wide range of optimization problems and AL-DQAOA to find broader applications in material design.
Kim, Seongmin [ORNL] (ORCID:0000000159063004)↗
Tailored Solvent Treatment for Optimized Production of Upcycled Anodes from End-Of-Life Li-Ion Batteries
Recycling processes for lithium-ion batteries typically overlook graphite because of its lower market value relative to that of transition-metal-containing cathode materials. However, graphite recovered from cycled lithium-ion batteries holds additional engineered value associated with the solid-electrolyte interphase (SEI). The SEI contributes critical electronic passivation of the graphite surface but becomes highly resistive with extended cycling, yielding poor cell performance. In this work, we apply tailored solvent treatment to end-of-life (EOL) graphite anodes to selectively remove adverse SEI components while retaining beneficially passivating species. We evaluate a series of polar protic solvents to achieve targeted removal of SEI components and control selectivity through rational variation in solvent properties. The physiochemical properties of treatment solvents correlate with both the retained SEI composition and the corresponding electrochemical performance of solvent-treated “upcycled” graphite anodes. Within the initial set of solvents evaluated, top-performing candidates show capacity and Coulombic efficiency nearly equivalent to those of an analogous pristine anode, as well as promising electrochemical performance enhancement with regard to irreversible capacity-loss metrics. This study establishes critical design principles for an optimized anode upcycling method that enhances the value of recycled graphite by retaining and upgrading the SEI.
25 ENERGY STORAGE↗
Nuclear Safety [Vol. 37, No. 1, January-March 1996]
Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 A Decision Support System for Maintenance Management of a Boiling-Water Reactor Power Plant, J. H. Shen, A. Ray, and S. Levine; ACCIDENT ANALYSIS: 12 On Prediction of the Ignition Potential of Uranium Metal and Hydride, M. Epstein, W. Luangdilok, M. G. Plys, and H. K. Fauske; 26 An Overview of the Primary Parameters and Methods for Determining Condensation Heat Transfer to Containment Structures, J. Green and K. Almenas; DESIGN FEATURES: 49 Modem Tornado Design of Nuclear and Other Potentially Hazardous Facilities, J. D. Stevenson and Y. Zaho; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 73 1994 Accident Sequence Precursor Program Results, R. J. Belles, J. W. Cletcher, D. A. Coplnger, B. W. Dolan, J. W. Minarick, and P. D. O'Reilly; ANNOUNCEMENTS: 93 American Institute of Chemical Engineers (AlChE) Spring 1997 National Meeting; 94 European Safety and Reliability Association International Conference on Safety and Reliability ESREL ’97; 95 Criticality Safety Challenges in the Next Decade; 96 21st International Symposium on the Scientific Basis for Nuclear Waste Management; 84 The Authors; 88 Letter to the Editor; 90 Indexes to Nuclear Safety, Volume 36.
05 NUCLEAR FUELS↗
Designing a Propylene-Glycol Coolant Servicer System for Gateway’s Internal Active Thermal Control System
A human spacecraft ATCS—especially one using single-phase coolant loops exposed to cabin atmospheric conditions—requires periodic degassing and refilling to support long-duration missions of 15 to 30 years. During initial fill operations, system maintenance, gas permeation, and quick-disconnect mating or de-mating, small amounts of gas can gradually enter the coolant system over time. This can lead to degraded heat transfer performance, pump cavitation, and potentially pump vapor lock if a significant gas volume accumulates over time. Additionally, system leaks and routine fluid sampling can gradually reduce accumulator volumes to unacceptable levels, requiring periodic refills. In more severe cases, catastrophic changes in fluid composition may necessitate emergency draining, refilling, and degassing to ensure continued system functionality. These risks were identified and mitigated on the ISS ITCS through the development of a dual-membrane degasser ORU and a Fluid Servicer System ORU for coolant refilling. These systems were developed for the fully water-based ISS ITCS Coolant[1]. The Gateway space station, the first permanent human habitat in lunar orbit, uses a propylene-glycol/water coolant mixture, which has significantly different fluid properties compared to pure water. Because microgravity degassing technologies are sensitive to fluid surface tension and viscosity, existing ISS hardware is not suitable for servicing a propylene-glycol-based TCS. Unlike the ISS, the Gateway will operate in a higher-radiation environment and must meet stricter mass constraints due to its location outside of low earth orbit. This Government Furnished Equipment (GFE) flight hardware project aims to develop a lightweight, radiation-resistant Coolant Servicer System (CSS) capable of degassing and refilling Gateway’s propylene-glycol water-based IATCS.
Propylene Glycol Water↗
Designing a Propylene-Glycol Coolant Servicer System for Gateway’s Internal Active Thermal Control System
A human spacecraft ATCS—especially one using single-phase coolant loops exposed to cabin atmospheric conditions—requires periodic degassing and refilling to support long-duration missions of 15 to 30 years. During initial fill operations, system maintenance, gas permeation, and quick-disconnect mating or de-mating, small amounts of gas can gradually enter the coolant system over time. This can lead to degraded heat transfer performance, pump cavitation, and potentially pump vapor lock if a significant gas volume accumulates over time. Additionally, system leaks and routine fluid sampling can gradually reduce accumulator volumes to unacceptable levels, requiring periodic refills. In more severe cases, catastrophic changes in fluid composition may necessitate emergency draining, refilling, and degassing to ensure continued system functionality. These risks were identified and mitigated on the ISS ITCS through the development of a dual-membrane degasser ORU and a Fluid Servicer System ORU for coolant refilling. These systems were developed for the fully water-based ISS ITCS Coolant[1]. The Gateway space station, the first permanent human habitat in lunar orbit, uses a propylene-glycol/water coolant mixture, which has significantly different fluid properties compared to pure water. Because microgravity degassing technologies are sensitive to fluid surface tension and viscosity, existing ISS hardware is not suitable for servicing a propylene-glycol-based TCS. Unlike the ISS, the Gateway will operate in a higher-radiation environment and must meet stricter mass constraints due to its location outside of low earth orbit. This Government Furnished Equipment (GFE) flight hardware project aims to develop a lightweight, radiation-resistant Coolant Servicer System (CSS) capable of degassing and refilling Gateway’s propylene-glycol water-based IATCS.
Propylene Glycol Water↗
Softening the Gap between Wöhler and Paris – New Approaches for Fatigue Analysis –
Fatigue analysis tools can vary across industries. For example, automotive engineers often use the Wöhler (S-N) approach to design for safe-life, while aerospace engineers prioritize damage tolerance and inspection intervals, relying instead on crack growth models such as Paris’ law. Although both approaches may deal with the control of cracks in similar materials, their analysis tools and material characterizations are fundamentally distinct. This divide mirrors the classic split between stress-based strength analysis and linear elastic fracture mechanics. However, modern nonlinear models that incorporate material softening, such as cohesive laws, blur this boundary and capture fracture behaviors across scales. This presentation describes the CF23 fatigue model, which uses cohesive softening to link S-N crack initiation with crack propagation rates. CF23 spans the full fatigue spectrum, from initial propagation transients to steady-state growth and threshold conditions, offering a unified framework that bridges Wöhler and Paris-based methodologies. Example applications include fatigue crack propagation transients in adhesive interfaces and skin/stiffener separation.
cohesive elements↗
Battery-Charge-State Model
Charge-state model for lead/acid batteries proposed as part of effort to make equivalent of fuel gage for battery-powered vehicles. Models based on equations that approximate observable characteristics of battery electrochemistry. Uses linear equations, easier to simulate on computer, and gives smooth transitions between charge, discharge, and recuperation.
Vivian, H. C.↗
The cluster decomposition of the configurational energy of multicomponent alloys
Abstract The cluster expansion method (CEM) is a widely used lattice-based technique in the study of multicomponent alloys. Despite its prevalent use, a clear understanding of expansion terms is lacking. We present a modern mathematical formalism of the CEM and introduce thecluster decomposition—a unique and basis-independent decomposition for functions of the atomic configuration in a crystal. We identify the cluster decomposition as an invariant ANOVA decomposition; and demonstrate how functional analysis of variance and sensitivity analysis can be used to interpret interactions among species. Furthermore, we show how the mathematical structure of the cluster decomposition enables numerical evaluation that scales with the number of clusters and is independent of the number of species. Overall, our work enables rigorous interpretations of interactions among species, provides opportunities to explore parameter estimation beyond linear regression, introduces a numerical efficient implementation, and enables analysis of cluster expansions based on established mathematical and statistical principles.
Chemistry↗
Development of a lithium secondary battery separator
A nonporous membrane based on the polymerization of 2,3-dihydrofuran followed by crosslinking in situ was prepared. The material is compatible with rechargeable Li battery components and, when swollen with an appropriate solvent such as tetrahydrofuran, exhibits separator resistance and Li transport equivalent to Celgard.
Moore, J. A.↗
Feasibility of achieving two-electron K–O 2 batteries
A low-barrier, two-step reaction pathway for peroxide-based K–O chemistry is first realized without any catalysts under the inert argon atmosphere.
Chemistry↗
Uncertainty quantification for competing failure mechanisms in unidirectionally reinforced carbon–carbon composites
Microstructure-informed finite element models play a key role in the carbon–carbon composite design process. Variability in manufacturing process parameters and experimental limitations introduce model parameter uncertainty. This study quantifies the effect of model parameter uncertainty on transverse tensile fracture behavior and proposes a methodology to predict the failure mode based on competing microscale damage mechanisms. Finite element simulations incorporate fiber–matrix interface debonding with cohesive zones and matrix damage with a smeared crack band approach in a unidirectional carbon–carbon composite. Results from a variance-based global sensitivity analysis identifies interfacial and matrix damage parameters as the primary source of variability in fracture behavior. Sobol’ indices indicate that matrix and cohesive zone strengths contribute 94% of the variance in the effective ultimate stress. A local analysis elucidates the relationship between these constituent strength parameters and failure mode by estimating the probability of cohesive, matrix, and mixed-mode dominated failure. Based on the results for 4000 simulations, 93% exhibit mixed-mode or interfacial dominated failure, which underscores the crucial role of fiber–matrix interface debonding in the transverse tensile failure of carbon–carbon composites. These uncertainty quantification results facilitate more efficient model calibration and provide a framework for microstructure-informed failure predictions in the face of manufacturing-induced uncertainty.
36 MATERIALS SCIENCE↗
Autonomous Power Expert System Advanced Development
The autonomous power expert (APEX) system is being developed at Lewis Research Center to function as a fault diagnosis advisor for a space power distribution test bed. APEX is a rule-based system capable of detecting faults and isolating the probable causes. APEX also has a justification facility to provide natural language explanations about conclusions reached during fault isolation. To help maintain the health of the power distribution system, additional capabilities were added to APEX. These capabilities allow detection and isolation of incipient faults and enable the expert system to recommend actions/procedure to correct the suspected fault conditions. New capabilities for incipient fault detection consist of storage and analysis of historical data and new user interface displays. After the cause of a fault is determined, appropriate recommended actions are selected by rule-based inferencing which provides corrective/extended test procedures. Color graphics displays and improved mouse-selectable menus were also added to provide a friendlier user interface. A discussion of APEX in general and a more detailed description of the incipient detection, recommended actions, and user interface developments during the last year are presented.
Todd M Quinn↗