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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries

Development of high capacity anode materials is one of the essential strategies for next-generation high-performance Li/Na-ion batteries. Rational design, using density functional theory, can expedite the discovery of these anode materials. Here, we propose a new anode material, germanium carbide, g-GeC, for Li/Na-ion batteries. Our results show that g-GeC possesses both benefits of the high stability of graphene and the strong interaction between Li/Na and germanene. The single-layer germanium carbide, g-GeC, can be lithiated/sodiated on both sides yielding Li 2 GeC and Na 2 GeC with a storage capacity as high as 633 mA h/g. Besides germagraphene’s 2D honeycomb structure, fast charge transfer, and high (Li/Na)-ion diffusion and negligible volume change further enhance the anode performance. These findings provide valuable insights into the electronic characteristics of newly predicted 2D g-GeC nanomaterial as a promising anode for (Li/Na)-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of β-Ga 2 O 3 for CO 2 Hydrogenation

Understanding how surface species evolve under reaction conditions is essential for improving catalyst design for efficient CO 2 hydrogenation. This work combines systematic DFT calculations with grand canonical sampling to investigate the stability and reactivity of Ga–H species on β-Ga 2 O 3 across a range of reaction conditions. Initial DFT studies reveal that when Ga–H species are present, they facilitate formate formation via a low-barrier pathway, largely independent of the surface termination or hydrogen site. However, grand canonical sampling shows that under a broad range of reaction conditions─especially at high oxygen chemical potentials associated with high water content─Ga–H species are thermodynamically inaccessible. Furthermore, adsorbed water molecules can block reactive sites, inhibiting CO 2 activation even when hydrides are present. These findings suggest that the lack of accessible hydride species, rather than their intrinsic reactivity, could contribute to reduced catalytic performance of β-Ga 2 O 3 under more oxidizing, high-conversion conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Adhesive Polymers as Efficient Binders for High-Capacity Silicon Electrodes

The major cause for capacity fading of silicon nanoparticle (SiNP)-based electrodes is the immense pressure applied toward the conductive networks during the charge/discharge process. While numerous efforts have been devoted to investigating different types of polymer binders, the rational design of an adhesive binder with pressure sensitivity has rarely been reported. Herein, a series of pressure-sensitive adhesives (PSAs) synthesized via copolymerization of 2-ethylhexyl acrylate (2-EHA) and acrylic acid (AA) are evaluated as polymer binders for SiNP-based electrodes. The balance between the density of interaction groups and viscoelastic properties is systematically investigated for efficient binding performance. The SiNP-based electrode using PSA with 20 mol % of 2-EHA (Si-PSA-20%) exhibits excellent electrochemical performance, achieving a capacity retention of 83% at the 100th cycle compared with 54% for Si-PAA after activation. Si-PSA-20% also delivers a superior cycling performance at a high current density (1731 mAh g –1 after 350 cycles vs 719 mAh g –1 after 150 cycles for Si-PAA, 1.8 A g –1 ) and at high mass loading of active materials (capacity retention of 74 vs 38% for Si-PAA after 100 cycles, SiNP content ~1.2 mg cm –2 ). Atomic force microscopy (AFM), peel tests, and Car–Parrinello molecular dynamics (CPMD) simulations are employed to understand their binder performance. The novel design and systematical investigation of PSAs as binders will definitely be appealing for not only the Si electrode but also for other high-energy-density electrode materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dual-Color Optical Recording of Bioelectric Potentials by Polymer Electrochromism

Optical recording based on voltage-sensitive fluorescent reporters allows for spatial flexibility of measuring from desired cells, but photobleaching and phototoxicity of the fluorescent labels often limit their sensitivity and recording duration. Voltage-dependent optical absorption, rather than fluorescence, of electrochromic materials, would overcome these limitations to achieve long-term optical recording of bioelectrical signals. Electrochromic materials such as PEDOT:PSS possess the property that an applied voltage can either increase or decrease the light absorption depending on the wavelength. In this work, we harness this anticorrelated light absorption at two different wavelengths to significantly improve the signal detection. With dual-color detection, electrical activity from cells produces signals of opposite polarity, while artifacts, mechanical motions, and technical noises are uncorrelated or positively correlated. Using this technique, we are able to optically record cardiac action potentials with a high signal-to-noise ratio, 10 kHz sampling rate, >15 min recording duration, and no time-dependent degradation of the signal. Furthermore, we can reliably perform multiple recording sessions from the same culture for over 25 days.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Expeditious Coordination-Driven Construction of Hierarchically Nanoporous Barium Salts

Organic moieties-derived salts with permanent porosity and polarized channels have shown unique features and attractive performance in the field of adsorption, separation, and conduction. However, state-of-the-art organic salts generally rely on ionic interaction and hydrogen bonding formation to maintain the porous channels. The synthesis of organic moiety-derived salts with permanent accessible pores even after removal of the trapped guest molecules, and without the constraint of hydrogen bonding formation still remains a great challenge. Herein, we present an expeditious construction pathway to generate hierarchically nanoporous barium salts without hydrogen bonding formation. The strong ionic interaction of the barium cation and sulfonate anions led to rapid reaction equilibrium (~2 min), affording diverse barium-derived ionic polymer (Ba-IP) with permanent porosity and highly polarized channels. The produced Ba-IP materials with abundant cations and anions displayed high CO 2 /N 2 and CO 2 /CH 4 separation performance, with the selectivities reaching up to 89.5 and 280, respectively, at 273 K, surpassing most of the organic polymers functionalized by ionic moieties.

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

Glancing Angle Deposition in Gas Sensing: Bridging Morphological Innovations and Sensor Performances

Glancing Angle Deposition (GLAD) has emerged as a versatile and powerful nanofabrication technique for developing next-generation gas sensors by enabling precise control over nanostructure geometry, porosity, and material composition. Through dynamic substrate tilting and rotation, GLAD facilitates the fabrication of highly porous, anisotropic nanostructures, such as aligned, tilted, zigzag, helical, and multilayered nanorods, with tunable surface area and diffusion pathways optimized for gas detection. This review provides a comprehensive synthesis of recent advances in GLAD-based gas sensor design, focusing on how structural engineering and material integration converge to enhance sensor performance. Key materials strategies include the construction of heterojunctions and core–shell architectures, controlled doping, and nanoparticle decoration using noble metals or metal oxides to amplify charge transfer, catalytic activity, and redox responsiveness. GLAD-fabricated nanostructures have been effectively deployed across multiple gas sensing modalities, including resistive, capacitive, piezoelectric, and optical platforms, where their high aspect ratios, tailored porosity, and defect-rich surfaces facilitate enhanced gas adsorption kinetics and efficient signal transduction. These devices exhibit high sensitivity and selectivity toward a range of analytes, including NO2, CO, H2S, and volatile organic compounds (VOCs), with detection limits often reaching the parts-per-billion level. Emerging innovations, such as photo-assisted sensing and integration with artificial intelligence for data analysis and pattern recognition, further extend the capabilities of GLAD-based systems for multifunctional, real-time, and adaptive sensing. Finally, current challenges and future research directions are discussed, emphasizing the promise of GLAD as a scalable platform for next-generation gas sensing technologies.

Chemistry↗
DOE OSTI2021

Analytical characterization of laser induced plasmas towards uranium isotopic analysis in gaseous uranium hexafluoride

To perform direct enrichment assay on gaseous uranium hexafluoride (UF 6 ) with laser induced breakdown spectroscopy (LIBS), the dominant spectral-line features, evolution of the signal and background of the U II 424.437 nm line, and its Stark width and shift, were studied as a function of UF 6 gas pressure and pulse energy of a nanosecond Nd:YAG laser. In this work, vapor pressure of UF 6 was found to be the most important parameter for LIBS analysis of gaseous UF 6 . Spectral congestion with numerous U lines of high excitation potential was observed and signal-to-background ratio (SBR) was low for measurements with 80 Torr UF 6 . Only when both UF 6 vapor pressure and laser pulse energy were low, for example, less than 20 Torr pressure and 30 mJ pulse energy, the resultant LIBS spectra from gaseous UF 6 resembled those obtained from solid U samples. The experimental data also suggest that U and F atoms recombine back to UF 6 after the laser pulse. The U emission was found to decay fast with a persistent background signal, degrading SBR with delay time. Systematic positive biases were found for UF 6 enrichment assays performed with the 235 U– 238 U line pair at 424.412–424.437 nm, which was confirmed to be caused by self-absorption. Even with optimization of experimental parameters and incorporation of a self-absorption term into the spectral-fitting algorithm, to reduce and compensate for self-absorption, self-absorption is still a main factor limiting accurate UF 6 enrichment assay. The use of another spectral window which contains no resonance lines is a prospective solution for the self-absorption issue.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

High-Precision Zinc Isotopic Measurement of Certified Reference Materials Relevant to the Environmental, Earth, Planetary and Biomedical Sciences

The zinc (Zn) stable isotope system has emerged as a powerful tool for investigating natural and anthropogenic processes of interest to disciplines extending from the Earth and planetary sciences to biomedical research. In nature, Zn isotopes typically fractionate ( 66 Zn/ 64 Zn) within the range of –1 and +1 permil (‰), and however, analytical limitations restrict the application of the Zn isotope system. Specifically, there is a lack of well-characterised matrix-matched reference materials covering most Zn isotope applications that are essential for validating laboratory performance, particularly given the contamination prone nature of Zn. Furthermore, the increasing demand for analysis of size-limited materials and sample types displaying small, sub-permil level Zn isotope variations requires improvements in measurement procedures. To address these limitations, the δ 66 Zn values of two pure Zn solutions and eighteen reference materials including the previously uncharacterised RGM-2, BCR-279, DOLT-4, DOLT-5, NASS-7, SBC-1, SGR-1b, MESS-3 and HISS-1, and the understudied QLO-1, SDC-1, BCR-414, NASS-6 and COQ-1 materials are reported. Furthermore, a 70 Zn- 67 Zn double-spike design has been implemented that routinely achieves intermediate measurement precision better than ± 0.02‰. This represents at least a two-fold improvement when compared with other double-spike designs, providing a robust platform of δ 66 Zn values required for quality control procedures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Construction of Fluorine- and Piperazine-Engineered Covalent Triazine Frameworks Towards Enhanced Dual-Ion Positive Electrode Performance

Organic positive electrodes featuring lightweight, and tunable energy storage modes by molecular structure engineering have promising application prospects in dual-ion batteries. Herein, a series of highly porous covalent triazine frameworks (CTFs) were synthesized under ionothermal conditions using fluorinated aromatic nitrile monomers containing a piperazine ring. Fluorinated monomers can result in more defects in CTFs, leading to a higher surface area up to 2515 m 2 /g and a higher N content of 11.34 wt% compared to the products from the non-fluorinated monomer. The high surface area and abundant redox sites of these CTFs afforded high specific capacities (up to 279 mAh/g at 0.1 A/g), excellent rate performance (89 mAh/g at 5 A/g), and durable cycling performance (92.3% retention rate after 500 cycles at 2.0 A g -1 ) as dual-ion positive electrodes

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ionomer-free nanoporous iridium nanosheet electrodes with boosted performance and catalyst utilization for high-efficiency water electrolyzers

Increasing the catalyst utilization efficiency and simplifying electrode fabrication processes are crucial to accelerate development of low-cost proton exchange membrane electrolyzer cells (PEMECs). Here, we develop a facile route to fabricate ionomer-free iridium nanosheet integrated electrodes, in which nanoporous iridium nanosheets (IrNS) with abundant exposed edges and nanopores are deposited on thin titanium liquid/gas diffusion layers (TT-LGDLs) via a low-temperature chemical synthesis strategy. Further, benefiting from high catalytic activity, good electrode conductivity and excellent liquid/gas transport properties, such nanoporous IrNS electrodes with low catalyst loadings require low cell voltages of 1.65 V and 1.78 V at 3000 and 6000 mA/cm 2 , respectively. More impressively, a stable performance can be well maintained under extremely high current density tests of 5000 mA/cm 2 , demonstrating the potential of low-loading nanoporous IrNS electrodes in solid-electrolyte based electrochemical conversion cells that require high current density operation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Turning dead leaves into an active multifunctional material as evaporator, photocatalyst, and bioplastic

Large numbers of leaves fall on the earth each autumn. The current treatments of dead leaves mainly involve completely destroying the biocomponents, which causes considerable energy consumption and environmental issues. It remains a challenge to convert waste leaves into useful materials without breaking down their biocomponents. Here, we turn red maple dead leaves into an active three-component multifunctional material by exploiting the role of whewellite biomineral for binding lignin and cellulose. Owing to its intense optical absorption spanning the full solar spectrum and the heterogeneous architecture for effective charge separation, films of this material show high performance in solar water evaporation, photocatalytic hydrogen production, and photocatalytic degradation of antibiotics. Furthermore, it also acts as a bioplastic with high mechanical strength, high-temperature tolerance, and biodegradable features. These findings pave the way for the efficient utilization of waste biomass and innovations of advanced materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

An Optimized Fibril Network Morphology Enables High‐Efficiency and Ambient‐Stable Polymer Solar Cells

Abstract Morphological stability is crucially important for the long‐term stability of polymer solar cells (PSCs). Many high‐efficiency PSCs suffer from metastable morphology, resulting in severe device degradation. Here, a series of copolymers is developed by manipulating the content of chlorinated benzodithiophene‐4,8‐dione (T1‐Cl) via a random copolymerization approach. It is found that all the copolymers can self‐assemble into a fibril nanostructure in films. By altering the T1‐Cl content, the polymer crystallinity and fibril width can be effectively controlled. When blended with several nonfullerene acceptors, such as TTPTT‐4F, O‐INIC3, EH‐INIC3, and Y6, the optimized fibril interpenetrating morphology can not only favor charge transport, but also inhibit the unfavorable molecular diffusion and aggregation in active layers, leading to excellent morphological stability. The work demonstrates the importance of optimization of fibril network morphology in realizing high‐efficiency and ambient‐stable PSCs, and also provides new insights into the effect of chemical structure on the fibril network morphology and photovoltaic performance of PSCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Flue Gas CO 2 Capture via Electrochemically Mediated Amine Regeneration: Desorption Unit Design and Analysis

We analyzed the performance of an electrochemical desorption unit to be implemented in an electrochemically mediated amine regeneration (EMAR) process, which separates CO 2 and regenerates the amine upon modulation of a targeted species that complexes with the amine molecules. Using a simplified one-dimensional boundary layer model, we combined the kinetic expressions of the faradaic reactions with mass transfer effects to analyze the polarization behavior of the flow cell. Mass transfer limitations become dominant at high current densities, leading to increases in energy consumption. An understanding of scaling laws with key parameters, such as the Sherwood number, is required to achieve high power operation with minimal mass transfer losses. Because the EMAR chemistry is sensitive to temperature, heat distribution in the unit is also examined. Our results indicate that the desorption performance increases with addition of a high-temperature heat source. Additionally, incorporation of membrane crossover suggests energy losses because of diffusion and migration of active species. Furthermore, these findings inform on scaling laws for at-scale desorber design and provide a model for scaling up the EMAR system for larger scale operations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effect of Branch Length on the Structural and Separation Properties of Hyperbranched Poly(1,3-dioxolane)

Polymers containing poly(ethylene oxide) (PEO) demonstrate superior membrane CO 2 /N 2 separation properties owing to their polar ether oxygen groups exhibiting strong affinity toward CO2. Poly(1,3-dioxolane) (PDXL) shows an ether oxygen content higher than PEO and is expected to have higher CO 2 /N 2 solubility selectivity. However, similar to PEO, the high crystallinity of PDXL greatly reduces its gas permeability. Herein, amorphous PDXL-based hyperbranched polymers were synthesized by ring opening of 1,3-dioxolane (DXL) to form poly(1,3-dioxolane) acrylate (DXLAn) followed by photopolymerization. The repeating unit of DXL (n) or branch length was systematically varied from 4 to 12 to yield amorphous polymers. The chemical and physical properties of the obtained polymers (PDXLAn) were thoroughly evaluated and used to interpret pure- and mixed-gas transport characteristics. The polymers exhibit attractive CO 2 /N 2 and CO 2 /CH 4 separation properties. For example, PDXLA8 exhibits a CO 2 permeability of 220 Barrer and CO 2 /N 2 selectivity of 56 at 35 °C, surpassing Robeson’s 2008 upper bound, and it shows robust separation performance when evaluated with simulated flue gas at 60 °C. This study demonstrates that hyperbranched structures are an effective route to construct amorphous yet highly polar polymers and that chain end groups are instrumental in determining the structural and gas transport characteristics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Scalable Technologies Achieving Risk-Informed Condition-Based Predictive Maintenance Enhancing the Economic Performance of Operating Nuclear Power Plants

The primary objective of the research presented in this report is to develop scalable technologies that are deployable across plant assets and across the nuclear fleet to achieve risk-informed predictive maintenance (PdM) strategies at commercial nuclear power plants (NPPs). Over the years, the nuclear fleet has relied on labor-intensive and time-consuming preventive maintenance (PM) programs, driving up operation and maintenance (O&M) costs to achieve high capacity factors. A well-constructed risk-informed PdM approach for an identified plant asset has been developed in this research, taking advantage of advancements in data analytics, machine learning (ML), artificial intelligence (AI), physics-informed modeling, and visualization. These technologies would allow commercial NPPs to reliably transition from current labor-intensive PM programs to a technology driven PdM program, eliminating unnecessary O&M costs. The work presented in the report is being developed as part of a collaborative research effort between Idaho National Laboratory and Public Service Enterprise Group Nuclear, LLC. This report (1) reflects the results of work by LWRS Program researchers with PSEG, Nuclear LLC-owned Salem and Hope Creek Nuclear Power Plants; (2) presents utilization of circulating water system (CWS) heterogeneous data and fault modes from both the Salem and Hope Creek nuclear power plant sites to develop salient fault signatures associated with each fault mode; (3) describes the integration of component-level predictive models into a robust system-level model enabled by the federated-transfer learning; (4) describes the development of physics-informed model of circulating water pump and motor; (5) develops a scalable risk and economic model; and (6) outlines the development of a user-centric visualization application. The outcomes presented in this report lays the foundation and provides a much-needed technical basis to focus on explainability and trustworthiness of ML and AI-based technologies, as part of future research.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Nuclide inventory validation: radiochemical assay data quality and modeling challenges in benchmark models development

Oak Ridge National Laboratory is conducting radiochemical assay experiments, using high-precision analytical protocols validated with a comprehensive quality assurance plan, to expand the nuclide inventory validation basis for high burnup spent nuclear fuel. Preliminary measurement data for key actinides and fission products in two pressurized water reactor spent fuel samples are being used to investigate the impact of measurement data uncertainty on the sample burnup estimation. These measurement data are also being used to examine the impact of assumptions applied when developing best-estimate computational models to simulate fuel irradiation history. The simulations are being performed using depletion capabilities in the SCALE code system. Comparison of calculated and measured nuclide concentrations shows good agreement for the considered nuclides. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

"Designing, simulating, and performing the 100-AV field test for the CIRCLES consortium: Methodology and Implementation of the Largest mobile traffic control experiment to date"

Previous controlled experiments on single-lane ring roads have shown that a single partially autonomous vehicle (AV) can effectively mitigate traffic waves. This naturally prompts the question of how these findings can be generalized to field operational, high-density traffic conditions. To address this question, the Congestion Impacts Reduction via CAV-in-the-loop Lagrangian Energy Smoothing (CIRCLES) Consortium conducted MegaVanderTest (MVT), a live traffic control experiment involving 100 vehicles near Nashville, TN, USA. This article is a tutorial for developing analytical and simulation-based tools essential for designing and executing a live traffic control experiment like the MVT. It presents an overview of the proposed roadmap and various procedures used in designing, monitoring, and conducting the MVT, which is the largest mobile traffic control experiment at the time. The design process is aimed at evaluating the impact of the CIRCLES AVs on surrounding traffic. The article discusses the agent-based traffic simulation framework created for this evaluation. A novel methodological framework is introduced to calibrate this microsimulation, aiming to accurately capture traffic dynamics and assess the impact of adding 100 vehicles to existing traffic. The calibration model's effectiveness is verified using data from a six-mile section of Nashville's I-24 highway. The results indicate that the proposed model establishes an effective feedback loop between the optimizer and the simulator, thereby calibrating flow and speed with different spatiotemporal characteristics to minimize the error between simulated and real-world data. Finally, We simulate AVs in multiple scenarios to assess their effect on traffic congestion. This evaluation validates the AV routes, thereby contributing to the execution of a safe and successful live traffic control experiment via AVs.

Ameli, Mostafa↗
DOE OSTI2025

Chelation ion chromatography as an automated, and cost-effective analytical technique for REE determination: method development and applications

Rare earth elements (REEs), as critical minerals, have important uses in modern energy and technologies, yet are vulnerable to potential supply chain disruptions. To establish domestic REE supply chain, efficient REE detection methods for resource characterization and mineral processing will be needed to accelerate innovations for domestic REE recovery. This study developed a rapid, novel, and cost-effective for REE detection method using ion chromatography (IC) for aqueous samples. Various REE-targeted eluent gradients and post-column agent compositions were tested on the chelation ion chromatography (CIC) with UV-vis detector for optimal separation and quantification of REEs within approximately 20 min. The single-channel pump to deliver the post-column solution to UV-vis detector was replaced with a 4-channel gradient pump, to increase operation and maintenance efficiencies. After method optimization, resulting calibration curves for more than ten REEs achieved high coefficients of determination (R2>0.999) and low relatively standard deviations (below 3.24%), demonstrating sub-ppm level detection limits (0.0897 to 0.1149 mg/L). The reliability of the CIC method was validated through comparison with inductively coupled plasma mass spectrometry (ICP-MS), showing strong agreement in REE recovery from certified standards. The impact of metal ions and salts on REE recovery using CIC was also systematically investigated. CIC consistently exhibited reliable performance in the presence of salt solutions such as NaCl and Na₂SO₄ (up to 10,000 mg/L). Our study also found the presence of high concentrations of Al ions (at 10,000 mg/L) significantly influenced REE determination, and elevated concentrations of Ca ions affected the recovery of specific REEs, including La, Ce, and Pr. The CIC method was further tested on REE-containing eluents from solvent extraction tests out of fly ash leachates. REE detection from these real processing fluids were reported to achieve 90% to 100% recovery rate from our IC method, compared to ICP-MS results. This study underscores the potential of CIC as a reliable and efficient alternative for REE determination in complex matrices. It also highlights the importance of minimizing select interfering metal ions in solutions to ensure accurate results. The REE CIC method presents a promising, low-maintenance, salt-tolerant, and cost-effective alternative to traditional analytical methods for REE analysis.

detection of rare earth elements (REE)↗