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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Standoff Detection of Oil and Powder Mixtures at 12 Meters Using a Tunable Quantum Cascade Laser-Based System with a Close Focus Telescope and Uncooled Infrared Detector

We have designed and demonstrated a quantum cascade laser (QCL) based standoff system that utilizes an uncooled mercury cadmium telluride (MCT) detector with lock-in signal processing for chemical identification at a distance of 12.5 meters in indoor ambient light conditions. In the system, a tunable quad-QCL operating (1 MHz) in quasi-continuous wave mode between 8.45 and 10.03 μm (~1182 to 1000 cm –1 ) serves as the active mid-infrared source for remotely interrogating mineral, powder, and thin film oil samples including powder mixtures (6, 12.5, 25, and 50%) of crystalline quartz (SiO 2 ) in KBr. Light as reflected from a given sample is collected using a 10-inch (25.4 cm) Dall Kirkham telescope and coupled with ZnSe optics to an uncooled MCT detector. Furthermore, the mixture dependence of the highly transparent KBr and strongly absorbing quartz was found to fit a modified version of the Schatz reflectance model for compacted powder mixtures. All reflectance spectra reported are relative to an Au-coated diffuse reflector. A NIST traceable polystyrene standard reflector was also used to determine the QCL wavelength tuning range and calibration.

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

Alternative Materials Literature Review: A Review of Alternative Materials for Xenon Capture in Comparison to AgZ-PAN

A collaborative literature review between Idaho National Laboratory (INL) and Pacific National Laboratory (PNNL) was conducted to research alternative metals/materials for xenon adsorption in gaseous effluents generated from used nuclear fuel (UNF) reprocessing. The review was conducted to research sorbents that could outperform silver mordenite (AgZ) at ambient temperature. The use of silver requires complex and expensive waste disposal processes due to it being an RCRA metal, therefore alternative materials need to be researched and evaluated. The report details two different types of sorbent material: alternative zeolite materials and non-zeolite-based materials (i.e., MOFs, COFs, etc.). This report documents a brief history of the materials, what testing has been conducted on them, and what results suggest the possibility of outperforming the silver-based materials. Sorbent performance characteristics such as durability, capacity, and operating temperatures were evaluated. The simplicity of the sorbents was also evaluated, meaning how they are acquired (synthesized vs. naturally abundant). Recommendations were made for the most promising sorbents based on available research in the subject area and these recommended sorbents will be tested in the upcoming fiscal year. The recommended sorbents that are zeolite based are CHA zeolites, ZIF-69, and Na-ETS-10. The recommended sorbents that are non-zeolite based are SBMOF-1 and CC3.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Modeling and Analysis of Climate Variation Effects on Fixed-Bed Direct Air Capture Systems

This poster was presented at the 2024 FECM/ NETL Carbon Management Research Project Review Meeting held August 5th-9th in Pittsburgh, PA. The poster discusses the modeling, optimization, and analysis of a solid sorbent based direct air capture process. Analysis of the performance of the system when exposed to varying ambient conditions is also presented.

Hughes, Ryan↗
DOE OSTI2023

Alternative Materials Literature Review: A Review of Alternative Materials for Xenon Capture in Comparison to AgZ-PAN

A collaborative literature review between Idaho National Laboratory (INL) and Pacific National Laboratory (PNNL) was conducted to research alternative metals/materials for xenon adsorption in gaseous effluents generated from used nuclear fuel (UNF) reprocessing. The review was conducted to research sorbents that could outperform silver mordenite (AgZ) at ambient temperature. The use of silver requires complex and expensive waste disposal processes due to it being an RCRA metal, therefore alternative materials need to be researched and evaluated. The report details two different types of sorbent material: alternative zeolite materials and non-zeolite-based materials (i.e., MOFs, COFs, etc.). This report documents a brief history of the materials, what testing has been conducted on them, and what results suggest the possibility of outperforming the silver-based materials. Sorbent performance characteristics such as durability, capacity, and operating temperatures were evaluated. The simplicity of the sorbents was also evaluated, meaning how they are acquired (synthesized vs. naturally abundant). Recommendations were made for the most promising sorbents based on available research in the subject area and these recommended sorbents will be tested in the upcoming fiscal year. The recommended sorbents that are zeolite based are CHA zeolites, ZIF-69, and Na-ETS-10. The recommended sorbents that are non-zeolite based are SBMOF-1 and CC3.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Predictions of the glass transition temperature and viscosity of organic aerosols from volatility distributions

Abstract. Volatility and viscosity are important properties of organic aerosols (OA), affecting aerosol processes such as formation, evolution, and partitioning of OA. Volatility distributions of ambient OA particles have often been measured, while viscosity measurements are scarce. We have previously developed a method to estimate the glass transition temperature (Tg) of an organic compound containing carbon, hydrogen, and oxygen. Based on analysis of over 2400 organic compounds including oxygenated organic compounds, as well as nitrogen- and sulfur-containing organic compounds, we extend this method to include nitrogen- and sulfur-containing compounds based on elemental composition. In addition, parameterizations are developed to predict Tg as a function of volatility and the atomic oxygen-to-carbon ratio based on a negative correlation between Tg and volatility. This prediction method of Tg is applied to ambient observations of volatility distributions at 11 field sites. The predicted Tg values of OA under dry conditions vary mainly from 290 to 339 K and the predicted viscosities are consistent with the results of ambient particle-phase-state measurements in the southeastern US and the Amazonian rain forest. Reducing the uncertainties in measured volatility distributions would improve predictions of viscosity, especially at low relative humidity. We also predict the Tg of OA components identified via positive matrix factorization of aerosol mass spectrometer (AMS) data. The predicted viscosity of oxidized OA is consistent with previously reported viscosity of secondary organic aerosols (SOA) derived from α-pinene, toluene, isoprene epoxydiol (IEPOX), and diesel fuel. Comparison of the predicted viscosity based on the observed volatility distributions with the viscosity simulated by a chemical transport model implies that missing low volatility compounds in a global model can lead to underestimation of OA viscosity at some sites. The relation between volatility and viscosity can be applied in the molecular corridor or volatility basis set approaches to improve OA simulations in chemical transport models by consideration of effects of particle viscosity in OA formation and evolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Enhancing characterization of organic nitrogen components in aerosols and droplets using high-resolution aerosol mass spectrometry

Abstract. This study aims to enhance the understanding and application of the Aerodyne high-resolution aerosol mass spectrometer (HR-AMS) for the comprehensive characterization of organic nitrogen (ON) compounds in aerosol particles and atmospheric droplets. To achieve this goal, we analyzed 75 N-containing organic compounds, representing a diverse range of ambient non-organonitrate ON (NOON) types, including amines, amides, amino acids, N heterocycles, protein, and humic acids. Our results show that NOON compounds can produce significant levels of NHx+ and NOx+ ion fragments, which are typically recognized as ions representative of inorganic nitrogen species. We also identified the presence of CH2N+ at m/z = 28.0187, an ion fragment rarely quantified in ambient datasets due to substantial interference from N2+. As a result, the utilization of an updated calibration factor of 0.79 is necessary for accurate NOON quantification via the HR-AMS. We also assessed the relative ionization efficiencies (RIEs) for various NOON species and found that the average RIE for NOON compounds (1.52 ± 0.58) aligns with the commonly used default value of 1.40 for organic aerosol. Moreover, through a careful examination of the HR-AMS mass spectral features of various NOON types, we propose fingerprint ion series that can aid the NOON speciation analysis. For instance, the presence of CnH2n+2N+ ions is closely linked with amines, with CH4N+ indicating primary amines, C2H6N+ suggesting secondary amines, and C3H8N+ representing tertiary amines. CnH2nNO+ ions (especially for n values of 1–4) are very likely derived from amides. The co-existence of three ions, C2H4NO2+, C2H3NO+, and CH4NO+, serves as an indicator for the presence of amino acids. Additionally, the presence of CxHyN2+ ions indicates the occurrence of 2N-heterocyclic compounds. Notably, an elevated abundance of NH4+ is a distinct signature for amines and amino acids, as inorganic ammonium salts produce only negligible amounts of NH4+ in the HR-AMS. Finally, we quantified the NOON contents in submicron particles (PM1) and fog water in Fresno, California, and PM1 in New York City (NYC). Our results revealed the substantial presence of amino compounds in both Fresno and NYC aerosols, whereas concurrently collected fog water in Fresno contained a broader range of NOON species, including N-containing aromatic heterocycle (e.g., imidazoles) and amides. These findings highlight the significant potential of employing the widespread HR-AMS measurements of ambient aerosols and droplets to enhance our understanding of the sources, transformation processes, and environmental impacts associated with NOON compounds in the atmosphere.

Ge, Xinlei (ORCID:0000000195316478)↗
DOE OSTI2024

Enhancing characterization of organic nitrogen components in aerosols and droplets using high-resolution aerosol mass spectrometry

This study aims to enhance the understanding and application of the Aerodyne high-resolution aerosol mass spectrometer (HR-AMS) for comprehensive characterization of organic nitrogen (ON) compounds in aerosol particles and atmospheric droplets. To achieve this, we analyzed seventy-five N-containing organic compounds, representing a diverse range of ambient ON types, including amines, amides, amino acids, N-heterocycles, protein, and humic acids. Our results show that ON compounds can produce significant levels of NH x + and NO x + ion fragments, which are typically recognized as ions representative of inorganic nitrogen species. We also discovered the presence of CH 2 N + at m/z = 28.0187, an ion fragment that is rarely quantified in ambient datasets due to substantial interference from air-related N 2 + . As a result, we determined that an updated calibration factor of 0.79 is necessary to accurately quantify ON content using aerosol mass spectrometry. We also assessed the relative ionization efficiencies (RIEs) for different ON species and found that the average RIE of ON compounds (1.52 ± 0.58) aligns with the commonly used default value of 1.40 for organic aerosol (OA). Moreover, through a careful examination of the HR-AMS mass spectral features of various ON types, we propose fingerprint ion series that can aid the ON speciation analysis. The presence of C n H 2n+2 N + ions is closely linked with amines, with CH 4 N + indicating primary amines, C 2 H 6 N + suggesting secondary amines, and C 3 H 8 N + representing tertiary amines. C n H 2n NO + ions (especially for n values of 1–4) are very likely derived from amides. The co-existence of three ions, C 2 H 4 NO 2 + , C 2 H 3 NO + , and CH 4 NO + , serves as an indicator for the presence of amino acids. Additionally, the presence of C x H y N 2 + ions indicates the occurrence of 2N-heterocyclic compounds. Notably, an elevated abundance of NH 4 + is a distinct signature for amines and amino acids, as inorganic ammonium salts produce only negligible amounts of NH 4 + in HR-AMS. Finally, we quantified the ON contents in submicron particles (PM 1 ) and fog waters in Fresno, California and PM 1 in New York City (NYC). Our results revealed the substantial presence of amino compounds in both Fresno and NYC aerosols, whereas concurrently collected fog waters contained a broader range of ON species, including N-containing aromatic heterocycle (e.g., imidazoles) and amides. These findings highlight the significant potential of employing the widespread HR-AMS measurements of ambient aerosols and droplets to enhance our understanding of the sources, transformation processes, and environmental impacts associated with ON compounds in the atmosphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Hierarchical Biogenic-Based Thermal Insulation Foam

Biogenic-based foam, renowned for its sustainable and eco-friendly properties, is emerging as a promising thermal insulating material with the potential to significantly enhance energy efficiency and sustainability in building applications. However, its relatively high thermal conductivity, large-pore configurations, and energy-intensive manufacturing processes hinder its widespread use. Here, we report on the scalable, one-pot synthesis of biogenic foams achieved by integrating recycled paper pulp and in situ nanoporous silica formation, resulting in a hierarchical structure comprising both micropores and nanopores. Ambient solvent-exchange drying can preserve the pore structure by reducing the capillary forces during the drying process. The resulting flame-retardant and hydrophobic foam exhibits low density (0.110 g/cm 3 ), ideal porosity (70.69%), excellent thermal conductivity (0.033 W/(m·K)), and impressive compressive strength (1.48 MPa at 80% strain). Furthermore, this recyclable biogenic foam, with its hierarchical pore structure and environmental durability, shows great potential for energy-efficient building applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

MSR Salt Spill Accident Testing Using Eutectic NaCl-UCl 3

Assessing the potential consequences of identified accident scenarios is an essential part of the licensing process for a new nuclear reactor and is achieved by using accident progression models. A likely accident scenario that will be evaluated by developers of molten salt reactors (MSRs) is a spill of radionuclide-bearing fuel salt onto the reactor containment floor (i.e., a salt spill accident). Models to determine the consequences of a molten salt spill accident need to be parameterized and validated using experimental data, but little experimental effort has been dedicated to fill these data gaps to date. Specifically, data is needed to enable model development for individual processes (e.g., spreading, heat transfer, corrosion, radionuclide vaporization, and aerosol generation) that quantifies the sensitivities towards the initial conditions of the spill, the ambient environment, and the features of the containment. In addition, integrated experiments that simulate salt spill accidents will need to be conducted to provide insight into coupled processes and data for model validation, but these experiments will require the use of proven methods to quantify the processes under evaluation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Antisolvent‐Mediated Air Quench for High‐Efficiency Air‐Processed Carbon‐Based Planar Perovskite Solar Cells

Perovskite solar cells (PSCs) have becoma a leading low‐cost photovoltaic technology, achieving power conversion efficiencies (PCEs) of up to 26.1%. However, their commercialization is hindered by stability issues and the need for controlled processing environments. Carbon‐electrode‐based PSCs (C‐PSCs) offer enhanced stability and cost‐effectiveness compared to traditional metal‐electrode PSCs, i.e., Au and Ag. However, processing challenges persist, particularly in air conditions where moisture sensitivity poses a significant hurdle. Herein, a novel air processing technique is presented for planar C‐PSCs that incorporates antisolvent vapors, such as chlorobenzene, into a controlled air‐quenching process. This method effectively mitigates moisture‐induced instability, resulting in champion PCEs exceeding 20% and robust stability under ambient conditions. The approach retains 80% of initial efficiency after 30 h of operation at maximum power point without encapsulation. This antisolvent‐mediated air‐quenching technique represents a significant advancement in the scalable production of C‐PSCs, paving the way for future large‐scale deployment.

14 SOLAR ENERGY↗
DOE OSTI2020

Automatic microseismic event picking via unsupervised machine learning

SUMMARY Effective and efficient arrival picking plays an important role in microseismic and earthquake data processing and imaging. Widely used short-term-average long-term-average ratio (STA/LTA) based arrival picking algorithms suffer from the sensitivity to moderate-to-strong random ambient noise. To make the state-of-the-art arrival picking approaches effective, microseismic data need to be first pre-processed, for example, removing sufficient amount of noise, and second analysed by arrival pickers. To conquer the noise issue in arrival picking for weak microseismic or earthquake event, I leverage the machine learning techniques to help recognizing seismic waveforms in microseismic or earthquake data. Because of the dependency of supervised machine learning algorithm on large volume of well-designed training data, I utilize an unsupervised machine learning algorithm to help cluster the time samples into two groups, that is, waveform points and non-waveform points. The fuzzy clustering algorithm has been demonstrated to be effective for such purpose. A group of synthetic, real microseismic and earthquake data sets with different levels of complexity show that the proposed method is much more robust than the state-of-the-art STA/LTA method in picking microseismic events, even in the case of moderately strong background noise.

Chen, Yangkang↗
DOE OSTI2023

Probing sub-5 Ångstrom micropores in carbon for precise light olefin/paraffin separation

Olefin/paraffin separation is an important but challenging and energy-intensive process in petrochemical industry. The realization of carbons with size-exclusion capability is highly desirable but rarely reported. Herein, we report polydopamine-derived carbons (PDA-Cx, where x refers to the pyrolysis temperature) with tailorable sub-5 Å micropore orifices together with larger microvoids by one-step pyrolysis. The sub-5 Å micropore orifices centered at 4.1–4.3 Å in PDA-C800 and 3.7–4.0 Å in PDA-C900 allow the entry of olefins while entirely excluding their paraffin counterparts, performing a precise cut-off to discriminate olefin/paraffin with sub-angstrom discrepancy. The larger voids enable high C 2 H 4 and C 3 H 6 capacities of 2.25 and 1.98 mmol g –1 under ambient conditions, respectively. Breakthrough experiments confirm that a one-step adsorption-desorption process can obtain high-purity olefins. Inelastic neutron scattering further reveals the host–guest interaction of adsorbed C 2 H 4 and C 3 H 6 molecules in PDA-Cx. This study opens an avenue to exploit the sub-5 Å micropores in carbon and their desirable size-exclusion effect.

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

Microwave-assisted ammonia synthesis over Cs-Ru/CeO 2 catalyst at ambient pressure: Effects of metal loading and support particle size

Industrially, ammonia is produced by Haber-Bosch process under high temperatures and pressures, consuming more than >2% of the world's energy production. This paper presents microwave-assisted catalytic synthesis of ammonia operated at atmospheric pressure and temperatures from 260 to 360 °C. A Cs-promoted Ru catalyst supported on cerium oxide with different metal loading (4–24 wt% Ru) and support particle size (25nm, 50nm and 5μm) was investigated. The small size cerium oxide support resulted in the highest activity while the large cerium oxide support was less favorable, leading to lower activity associated to large Ru particle size and lower dispersion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Direct Observation of Morphological and Chemical Changes during the Oxidation of Model Inorganic Ligand-Capped Particles

Functionalization and volatilization are competing reactions during the oxidation of carbonaceous materials and are important processes in many different areas of science and technology. Here, we present a combined ambient pressure X-ray photoelectron spectroscopy (APXPS) and grazing incidence X-ray scattering (GIXS) investigation of the oxidation of oleic acid ligands surrounding NaYF 4 nanoparticles (NPs) deposited onto SiO x /Si substrates. While APXPS monitors the evolution of the oxidation products, GIXS provides insight into the morphology of the ligands and particles before and after the oxidation. Our investigation shows that the oxidation of the oleic acid ligands proceeds at O 2 partial pressures of below 1 mbar in the presence of X-rays, with the oxidation eventually reaching a steady state in which mainly CH x and –COOH functional groups are observed. The scattering data reveal that the oxidation and volatilization reaction proceeds preferentially on the side of the particle facing the gas phase, leading to the formation of a chemically and morphologically asymmetric ligand layer. This comprehensive picture of the oxidation process could be obtained only by combining the X-ray scattering and APXPS data. The investigation presented here lays the foundation for further studies of the stability of NP layers in the presence of reactive trace gases and ionizing radiation and for other nanoscale systems where chemical and morphological changes happen simultaneously and cannot be understood in isolation.

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

Resolving Graphite‐Electrolyte Interphase of Lithium‐Ion Batteries using Air‐Tight Ambient Mass Spectrometry

Abstract The formation of a stable solid electrolyte interphase (SEI) at graphite electrode is necessary for lithium‐ion batteries (LIB) to prevent excessive degradation of electrolytes. Until now, the exact organic composition of SEI has not been decisively determined with lithium ethylene mono‐carbonate (LEMC) being one of the debated components. An air‐tight ambient mass spectrometry (MS) platform is developed to directly characterize the air‐sensitive organic components present in SEI. Ionization occurs via a solvent‐free field‐induced process at atmospheric pressure. Our experimental data, based on tandem MS analysis, revealed LEMC to be the major organic component in SEI. This result resolves a long‐standing mystery surrounding the composition of native SEI in LIB, where no trace of the other debated compound, lithium ethylene dicarbonate, was detected. The energetics of fragmentation of LEMC and the corresponding stabilities of various ionic species detected during the air‐tight ambient MS analysis were calculated using density functional theory (DFT). Our findings confirmed favorable protonation energies and suggested the molecular structures for many of the detected species. Solvent (i. e., ethylene carbonate)‐induced stabilization effects observed during the ionization process were also confirmed by DFT. The reported study encourages the routine use of ambient mass spectrometry to characterize both anodic and cathodic electrodes of all battery types as well as to study other air‐sensitive materials in their native state.

25 ENERGY STORAGE↗
DOE OSTI2021

The stability of Cl-, Br-, and I-passivated Si(100)-(2 × 1) in ambient environments for atomically-precise pattern preservation

Abstract Atomic precision advanced manufacturing (APAM) leverages the highly reactive nature of Si dangling bonds relative to H- or Cl-passivated Si to selectively adsorb precursor molecules into lithographically defined areas with sub-nanometer resolution. Due to the high reactivity of dangling bonds, this process is confined to ultra-high vacuum (UHV) environments, which currently limits its commercialization and broad-based appeal. In this work, we explore the use of halogen adatoms to preserve APAM-derived lithographic patterns outside of UHV to enable facile transfer into real-world commercial processes. Specifically, we examine the stability of H-, Cl-, Br-, and I-passivated Si(100) in inert N 2 and ambient environments. Characterization with scanning tunneling microscopy and x-ray photoelectron spectroscopy (XPS) confirmed that each of the fully passivated surfaces were resistant to oxidation in 1 atm of N 2 for up to 44 h. Varying levels of surface degradation and contamination were observed upon exposure to the laboratory ambient environment. Characterization by ex situ XPS after ambient exposures ranging from 15 min to 8 h indicated the Br– and I–passivated Si surfaces were highly resistant to degradation, while Cl–passivated Si showed signs of oxidation within minutes of ambient exposure. As a proof-of-principle demonstration of pattern preservation, a H–passivated Si sample patterned and passivated with independent Cl, Br, I, and bare Si regions was shown to maintain its integrity in all but the bare Si region post-exposure to an N 2 environment. The successful demonstration of the preservation of APAM patterns outside of UHV environments opens new possibilities for transporting atomically-precise devices outside of UHV for integrating with non-UHV processes, such as other chemistries and commercial semiconductor device processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Impacts of Precipitation Events on Concentrations of Oxygenated Gas- and Particle-Phase Compounds Observed in the Amazon

Removal of gases and particles by precipitation (wet deposition) is a critical process that significantly influences the transport and chemical transformation of atmospheric compounds. However, there are few studies that directly measure or constrain the rates of this process under real-world conditions. This work quantifies the net change in ambient concentrations during precipitation events (removal rates) of gas- and particle-phase organic compounds at a surface site near Manaus, Brazil, during the GoAmazon2014/5 campaign. Removal rates of identified and unknown compounds that have been previously classified into source-based clusters are measured during rain events and categorized based on estimated properties of compounds and clusters. Highly oxygenated gases, such as isoprene oxidation products, are removed during precipitation events with a median removal rate of 0.09 h –1 and the fastest analyte is removed at a rate of 0.22 h –1 . Removal rates of particle-phase compounds are observed at roughly this median rate, while less soluble gases, such as terpenes, exhibit low removal rates. These results are roughly in agreement with prior theoretical estimates of wet deposition rates for comparable compounds, providing an empirical point of comparison while noting that our metric reflects the net influence of precipitation events rather than wet deposition alone.

atmospheric chemistry↗