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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effects of Co doping on the structure and physicochemical properties of hausmannite (Mn 3 O 4 ) and its transformation during aging

Hausmannite is a common low-valence manganese oxide mineral with a distorted spinel structure in surficial sediments. Although natural Mn oxides often contain various transition metal (TM) impurities, few studies have addressed the substitution mechanisms of TMs, such as cobalt (Co), with hausmannite and induced changes in the mineral physicochemical properties. In this study, Co-doped hausmannites with final Co/Mn molar ratios of 0.05 and 0.11 were synthesized and characterized by wet chemical analysis, powder X-ray diffraction (XRD), Fourier transformed infrared spectra (FTIR), high resolution transmission electron microscope (HRTEM), X-ray photoelectron spectroscopy (XPS) and X-ray absorption fine structure spectroscopy (XAFS). Co-doped samples have larger crystallite sizes and smaller specific surface areas than those of the hausmannite without Co. The Co cations exist in a mixed-valence of +3 and + 2. Powder XRD and acid dissolution experiments indicate that Co incorporates into the mineral structures, and increases the mineral structural stability. Co K-edge extended X-ray adsorption fine structure (EXAFS) analysis demonstrates that Co likely substitutes for lattice Mn(III). After aging at room temperature for three years, 14.1 ± 1.9% of pure hausmannite is transformed to manganite while only 2.6 ± 0.7% of manganite appears in the aged Co-doped sample with an initial Co/Mn molar ratio of 0.10. Finally, these results provide new insights into the incorporation mechanisms of TMs into low valence Mn oxides, and the stability of these minerals in natural environments.

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

Removable coatings: Thermal stability and decontamination of steel surfaces from 241 Am

This study presents a comparative analysis of several strippable materials for decontamination of steel surfaces from 241 Am. The strippable coatings were chosen to have a history of application, to be commercially available, easily handled and have different composition and formulation. Carbon steel and stainless steel surfaces (coupons) were utilized as the most representative industrial materials, and the experimental series were expanded to include the rusting treatment of these surfaces as it is common for decommissioned old nuclear facilities. The experiments followed the path of pre-screening of the strippable materials (easiness of application, peeling etc.), their characterization with Fourier-transform infrared (FTIR) spectroscopy and thermogravimetric analysis (TGA), decontamination factors (DF) or removal efficiencies for different types of steel surfaces, and enhancement of the removal efficiencies of the select strippable coatings via amendment with EDTA. As a result, DF and removal efficiencies for stainless steel (both pristine and with rusting treatment) are higher than for pristine carbon steel, and decontamination factors and removal efficiencies are higher for pristine than for rusted carbon steel across all the coatings. It is also shown that EDTA amendment can improve DF and removal efficiency for a strippable coating (i.e., CC Strip), however other factors should also be considered. Thus, the coating CC Strip exhibited easiness in handling and high DF (up to 97% when EDTA-amended), but its drying period was the longest among the rest of the materials and its thermal decomposition indicates on a risk of intense release of heat in case of a fire event.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Contributions to Lignomics: Stochastic Generation of Oligomeric Lignin Structures for Interpretation of MALDI–FT‐ICR‐MS Results

The lack of standards to identify oligomeric molecules is a challenge for the analysis of complex organic mixtures. High-resolution mass spectrometry—specifically, Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS)—offers new opportunities for analysis of oligomers with the assignment of formulae (C x H y O z ) to detected peaks. However, matching a specific structure to a given formula remains a challenge due to the inability of FT-ICR MS to distinguish between isomers. Additional separation techniques and other analyses (e.g., NMR spectroscopy) coupled with comparison of results to those from pure compounds is one route for assignment of MS peaks. Unfortunately, this strategy may be impractical for complete analysis of complex, heterogeneous samples. In this study we use computational stochastic generation of lignin oligomers to generate a molecular library for supporting the assignment of potential candidate structures to compounds detected during FT-ICR MS analysis. Furthermore, this approach may also be feasible for other macromolecules beyond lignin.

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

Phase-based velocity extraction method for photonic Doppler velocimetry with potential higher time resolution

We present an extension of the [Takeda et al., J. Opt. Soc. Am. 72, 156 (1982)] phase extraction method to heterodyne photonic Doppler velocimetry applications. The method yields results equivalent to those obtained by the short-time Fourier transform (STFT), while offering potential improvements in time resolution. Unlike STFT, which relies on window functions, such as the Hamming window, that emphasize central data points and diminish the influence of edges, the extended Takeda method utilizes all data uniformly. This uniform treatment allows for the derivation of empirical equations that directly relate velocity error to the actual time resolution rather than to the local analysis duration. The established equation provides a useful metric for both optimizing hardware configuration and guiding data analysis. Simulation and experimental results confirm that, for a given dataset, specifying a target time resolution yields consistent velocity errors for both methods. These findings underscore the Takeda method’s advantages, particularly its potential higher time resolution and reduced computational burden, making it a valuable tool for high-throughput applications such as laser dynamic compression experiments.

Computer simulation↗
DOE OSTI2021

Observation of Quadratic (Charge-2) Weyl Point Splitting in Near-Infrared Photonic Crystals

Weyl points are point degeneracies that occur in momentum space of 3D periodic materials and are associated with a quantized topological charge. Here, the splitting of a quadratic (charge-2) Weyl point into two linear (charge-1) Weyl points in a 3D micro-printed photonic crystal is observed experimentally via Fourier-transform infrared spectroscopy. Using a theoretical analysis rooted in symmetry arguments, it is shown that this splitting occurs along high-symmetry directions in the Brillouin zone. This micro-scale observation and control of Weyl points is important for realizing robust topological devices in the near-infrared.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Microwave-induced selective decomposition of cellulose: Computational and experimental mechanistic study

Understanding microwave-material interactions will help facilitate the utilization of microwave technology in gasification and renewable energy production. In this study, cellulose was used as a model compound to simulate the organic matter in biomass, and its catalytic decomposition under a microwave (MW) field was studied to identify structural changes from the reaction. The study was conducted using a MW source coupled to a fixed-bed gas-flow reactor, mass spectroscopic, and Fourier transform infrared spectroscopy post-reaction analysis. Zeolite 13X was chosen as a microwave absorber to study the catalytic enhancement of the decomposition of cellulose. Density functional theory (DFT) was used to gain insights into the molecular transformations occurring in the presence of a static electric field, which was used to simulate the electric field component of the microwave electromagnetic radiation. Theoretical calculations demonstrated that both the positive and negative portion of the electric field interact with the permanent dipoles of the cellulose effecting the decomposition through the glycosidic bond breaking mechanism. The theoretical result was verified using infrared spectroscopic analysis of the pure cellulose during microwave heating. The theoretical calculations suggest only the positive electric field component may be active for the cellulose decomposition in the presence of Zeolite 13X. Physically mixing Zeolite 13X with the cellulose led to a significant enhancement in the decomposition rate of the glycosidic bond. Zeolite 13X enhanced the glycosidic O-C decomposition at lower MW power (lower temperatures), whereas the O-H functional group required higher MW power (higher temperature) for its decomposition. The DFT study coupled with the reaction studies revealed that the electric field polarizability is dependent upon both the direction and the orientation of the cellulose. Gas products revealed that applying 250 W of MW power led to the production of CO, H 2 , along with some CO 2 , CH 4 , and benzene at 305 °C. Finally, reaction under 500, 750, and 1000 W of power at constant temperature (305 °C) revealed that higher power led to the complete decomposition of cellulose to mostly CO, H 2 , and CO 2 .

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

Connecting radiation-driven changes in structural, thermal, and mechanical properties in several medical device polymers

Stemming from security threats and shortages in supply, a recent push has emerged to develop alternatives to radioisotope Cobalt-60 gamma radiation for sterilization of polymeric medical products, including electron beam (e-beam) and X-ray machine-based sources. However, before large-scale implementation, the effects of these non-isotope-based methods must be thoroughly investigated from several perspectives, involving their potential detrimental effects on the structural, thermal, and mechanical properties of polymers in medical devices. This paper investigates such effects in commonly used medical device polymers, including polypropylene homopolymer (PPH), polyolefin elastomer (POE), low-density polyethylene (LDPE), acrylonitrile butadiene styrene (ABS), and chlorobutyl rubber (CIIR). To connect radiation-driven changes in polymer structural and thermal properties and corresponding changes in mechanical properties, several characterization techniques were utilized, including gel permeation chromatography (GPC), Fourier transform infrared spectroscopy (FTIR), dynamic mechanical analysis (DMA) and differential scanning calorimetry (DSC). We found that the tensile strength of X-ray irradiated PPH, as well as X-ray, e-beam, and gamma irradiated CIIR decreases due to chain scission, which is corroborated by GPC and DMA. The GPC results of LDPE suggest chain scission, but interestingly without a corresponding decline in tensile strength. By comparison, POE and ABS appear to undergo further crosslinking with increasing irradiation dose, which generally strengthens them. Importantly, in the vast majority of the cases, there were small to no changes in properties upon changing radiation technologies (at a given dose), i.e., no radiation source dependence. However, in a few specific cases, radiation method dependencies did arise, for instance, in terms of the molecular weight of PPH being significantly increased upon X-ray irradiation, while the melting temperature, glass transition temperature, and elongation at break reduced compared to gamma. Overall, this study provides valuable insight into radiation-driven chemical and structural changes in polymers that produce changes in physical and functional properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Physics-Aligned Multi-Domain Machine Learning Framework for Time-Localised Diagnosis of Power Electronics Faults

This paper presents a physics-aligned framework for fault diagnosis in multi-phase power-electronic systems using cycle-synchronous windowing and multi-domain features derived from Fourier, wavelet, and Hilbert–Huang representations. While both logistic regression and multilayer perceptron (MLP) models achieve perfect performance under standard evaluation, blind unseen testing reveals a critical failure in a baseline MLP. This is shown to arise from model selection based on validation accuracy. Using validation-loss-based selection restores correct unseen performance and improves confidence. Feature ablation shows that Fourier and wavelet features dominate, while computational analysis indicates that feature extraction, particularly HHT, governs runtime.

Kumar, Praveen [ORNL] (ORCID:0000000291877857)↗
DOE OSTI2020

The Effects of Synthesis Conditions on the Carbon Capture Capacity of Polyethylenimine Impregnated Protonated Titanate Nanotubes

Capture and storage of carbon dioxide emitted from power plants, which burn fossil fuels, is one of the best ways to mitigate climate change. Polyethylenimine (PEI) impregnated protonated titanate nanotubes (PEI-PTNTs) are efficient amine-modified solid adsorbents for post combustion carbon capture. This study is to investigate the effects of synthesis conditions of titanate nanotubes on the carbon capture capacity of PEI-PTNTs. PTNTs are synthesized using hydrothermal treatment of TiO 2 anatase powder at different temperatures and in different days, followed by washing with dilute HCl solution and deionized water. PEI-PTNTs are prepared by loading PEI (M.W. = 10,000) onto PTNTs at a weight ratio of 1:1 using a wet impregnation process. PTNTs and PEI-PTNTs are characterized using transmission electron microscopy, porosity and surface area analysis, powder X-ray diffraction, and Fourier transform infrared spectroscopy. CO 2 adsorption is conducted at 75 °C using simulated flue gas, and CO 2 desorption is performed at 110 °C by purging the adsorbent with dry nitrogen gas. CO 2 adsorption experiments demonstrate that the PEI-PTNTs synthesized at 130 °C within 3 or 5 days, have the highest CO 2 capture capacity. These optimized PEI-PTNTs have a significant potential to capture CO 2 from power plants.

Materials Science↗
DOE OSTI2022

Two-Step Synthesis of Poly (urea formaldehyde) Microcapsules

Self-healing coatings have potential to reduce waste and minimize repair costs in industries where materials need to be protected from harsh environmental conditions and mechanical abrasion. These coatings can be created by embedding healing-agent filled microcapsules which release their contents and fill voids in the event of damage. To synthesize microcapsules that are ideal for self-healing coatings, they must have a diameter less than 100 microns, smooth surface morphology, and have improved dispersibility. Our current one-step method does not produce microcapsules within the desired size distribution, so a two-step route where oligomers of the shell wall material are formed prior to microcapsule formation was investigated. This was done by evaluating the effects of solution viscosity, size of reaction vessel, addition of poly (vinyl alcohol) (PVA), and core/shell ratio on microcapsule properties. Characterization of microcapsule size, morphology, and composition was done using optical microscopy, Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA). Microcapsules with an average diameter of 78 ± 16 microns were successfully synthesized. Further work must be done to minimize PUF crystallites on the surface of the microcapsules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermal Stability and Decomposition Products of P-Doped Ferrihydrite

This work aimed to determine the effect of various amounts of P admixtures in synthetic ferrihydrite on its thermal stability, transformation processes, and the properties of the products, at a broad range of temperatures up to 1000 °C. A detailed study was conducted using a series of synthetic ferrihydrites Fe 5 HO 8 ·4H 2 O doped with phosphates at P/Fe molar ratios of 0.2, 0.5, and 1.0. Ferrihydrite was synthesized by a reaction of Fe 2 (SO 4 ) 3 with 1 M KOH at room temperature in the presence of K 2 HPO 4 at pH 8.2. The products of the synthesis and the products of heating were characterized at various stages of transformation by using differential thermal analysis accompanied with X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy-energy dispersive X-ray spectroscopy. Coprecipitation of P with ferrihydrite results in the formation of P-doped 2-line ferrihydrite. A high P content reduces crystallinity. Phosphate significantly inhibits the thermal transformation processes. The temperature of thermal transformation increases from below 550 to 710–750 °C. Formation of intermediate maghemite and Fe-phosphates, is observed. The product of heating up to 1000 °C contains hematite associated with rodolicoite FePO 4 and grattarolaite Fe 3 PO 7 . Higher P content greatly increases the thermal stability and transformation temperature of rodolicoite as well.

thermal transformations↗
DOE OSTI2024

Pistia stratiotes L. Biochar for Sorptive Removal of Aqueous Inorganic Nitrogen

Biochar has proven effective in the remediation of excess nitrogen from soil and water. Excess nitrogen from agricultural fields ends up in aquatic systems and leads to reduced water quality and the proliferation of invasive species. This study aimed to assess the efficiency of chemically surface-modified biochar produced from invasive Pistia stratiotes L. for the adsorption of inorganic nitrogen (NH4+ and NO3−). Biochar structure was investigated using scanning electron microscopy, energy-dispersive X-ray analysis, X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, and inductively coupled plasma mass spectrometry. The results from adsorption experiments indicate that NH4+ removal was optimal (0.8–1.3 mg N g−1) at near-neutral pH levels (6.0–7.5), while NO3− removal was optimal (0.4–0.8 mg N g−1) under acidic pH conditions (4.8–6.5) using the modified biochar. These findings highlight the significance of solution pH, biochar morphology, and surface chemistry in influencing the adsorption of NH4+ and NO3−. However, further studies are necessary to assess the potential oxidative transformation of NH4+ to NO3− by biochar, which might have contributed to the reduction in NH4+ in the aqueous phase.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Using an Analytic-Based Magnetic Charge Fourier Series Model to Study a Magnetic Lead Screw when Operating as a Magnetic Spring

A magnetic charge field analysis approach is presented that models an array of magnets by using a magnetic vector Fourier series representation. Using a Fourier series function enables the magnets' relative permeability to be accounted for and also reduces the computational burden. The accuracy of the presented modelling approach is validated by studying the fields and forces created by a magnetic lead screw when acting as a magnetic spring

Kouhshahi, Mojtaba Bahrami↗
DOE OSTI2026

Application of a Chemical Index to Aerosol Mass Spectrometry: Delta Plots and Functional Group Distributions

A better understanding of the chemical properties of organic aerosol (OA) particles will improve our ability to characterize their sources and predict their lifetime. The high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) is widely used to measure OA in real time using thermal vaporization followed by electron ionization (EI). EI creates fragment ions that can be assigned to functional groups using delta analysis, a method of classifying mass spectra according to the presence of different chemically related ion series. In this study, we demonstrate the application of delta analysis to characterize molecular structures using a new visualization method. We also use delta analysis to quantify the functional group distribution with an average absolute error of ∼5–6% for individual standard molecules, comparable to the error observed for OA mixtures from biomass and coal combustion fit with Fourier transform infrared spectroscopy. Finally, we apply delta functional group analysis to AMS positive matrix factorization (PMF) factors across seven different field campaigns and find a similar composition across the more oxidized factors with about 55% acid and 26% alcohol groups. The analysis method described here can be applied to any HR-ToF-AMS data set to provide quantitative relative functional group distributions for OA mixtures.

aerosol↗
DOE OSTI2020

Mechanistic understanding of catalytic conversion of ethanol to 1-butene over 2D-pillared MFI zeolite

Ethanol is an important C2 platform molecule for producing value-added chemicals and distillate hydrocarbon fuels (e.g., jet and diesel). Among these, catalytic upgrading of ethanol to butenes can generate valuable commodity chemicals (e.g., 1-butene) and provide C4 olefin intermediates that can be further upgraded to jet/diesel fuels. 2D zeolites offer hierarchical mesoporous structures, leading to improved mass transport and reduced diffusion length, which can help to address the coking challenges faced by ethanol conversion to hydrocarbons over 3D zeolites. In this study, we investigate the acid-catalyzed conversion of ethanol to 1-butene over the Brønsted acid sites (BAS) in 2D-pillared MFI zeolite (2D-PMFI) using ab initio molecular dynamics (AIMD) simulations, in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), and calorimetric measurements. A detailed thermodynamic analysis, using quasi-harmonic approximation (QHA), on the Gibbs free energy pathway of ethanol conversion shows that the consideration of entropy is critical to accurately capture the detailed thermodynamic profiles. The formation of bulky ethoxy-ethene complex is found to be a potential rate-determining step (RDS), proceeding via stepwise mechanism. The reactivity of 2D-PMFI can be further tuned by manipulating RDS through a careful control of number of BAS and operating temperatures. The accuracy of computational model is confirmed through the comparison of calculated vibrational density of states (VDOS) against the experimental DRIFTS measurements. Overall, our study provides mechanistic insights into ethanol upgrading over the 2D-PMFI and shows the importance of evaluating entropic effects in such confined system.

Ethanol conversion, 2D-pillared zeolite, MFI, Anha↗
DOE OSTI2020

NOx speciation from copper dissolution in nitric acid/water solutions using FTIR spectroscopy

The speciation of NO 2 , NO, and N 2 O gases formed from the dissolution of copper in nitric acid is measured and characterized using Fourier-transform infrared (FTIR) spectroscopy. This study describes analysis of the gas phase species formed and ingrowths of their concentrations as a function of time. Acid concentrations range from 14 to 4 M and the NO 2 , NO, and N 2 O are analyzed using FTIR between 1585 and 2209 wavenumbers. The concentrations of the gases range from 0 to 230 ppm and change over time and as a function of acid concentration.

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

The microwave spectra of the conformers of $\mathcal{n}$-butyl nitrate

We report the microwave spectrum of n-butyl nitrate was recorded in the 5 to 20 GHz frequency range using broadband chirp and narrowband pulse excitation molecular jet Fourier transform microwave spectrometers. A quantum chemistry structural analysis yielded thirteen stable conformers. Among them, the five most energetically stable conformers were observed in the experimental spectra. The most stable conformer features a butyl chain with an anti-gauche-anti conformation (AGA) where the γ-carbon atom is about 64° out of the nitrate plane. For this conformer, spectra of all 13 C and 15 N minor isotopologues could be measured. The conformer with a straight butyl chain (AAA), and three other conformers (GAA, GGA, and AGG) were also observed. Accurate rotational constants, centrifugal distortion constants, and 14 N nuclear quadrupole coupling constants could be deduced and compared to the theoretical values.

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

Power-transfer and fixed-point analysis of sawtooth simulations of a current-carrying stellarator

Power-transfer and fixed-point analysis of previous NIMROD simulations (Roberds et al. , Phys. Plasmas , vol. 23, issue 9, 2016, 092513) improved the understanding of the effect of 3D (non-axisymmetric equilibrium) magnetic fields on sawtooth oscillations in the Compact Toroidal Hybrid (CTH) experiment. Computing the locations of order-1 fixed points, their Greene's residues, and local values for the rotational transform results in a description of CTH sawteeth consistent with Kadomtsev's model. A power-transfer analysis quantifies the distribution of energy among toroidal Fourier modes and their nonlinear interactions. The Lorentz power transfer drives sawtooth growth, and it is unambiguously interpreted as the flow of energy from toroidal mode $n'$ to mode $n$ , catalysed by $\boldsymbol {B}_{n-n'}$ . It has been reported previously that the CTH sawtooth frequency increases with the 3D field strength. This is attributed to an increased growth rate of the internal kink that drives sawtooth oscillations. Here, 3D fields remove energy from the kink, eliminating the possibility that these fields are an additional energy source that drives growth. Instead, 3D fields catalyse energy transfer from large-to-small scales, where magnetic reconnection is stronger. It is proposed that this energy transfer increases the reconnection rate at small scales, which is consistent with the increased growth rate observed at higher 3D field strengths.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗