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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Identification of Common Types of Plastics by Vibrational Spectroscopic Techniques

Polyethylene Terephthalate (PET), High-Density Polyethylene (HDPE), Polyvinyl Chloride (PVC), Low-Density Polyethylene (LDPE), Polypropylene (PP), and Polystyrene (PS) account for most plastic use worldwide, with production nearing 380 million tons annually. A considerable portion enters municipal solid waste and landfills, creating long-term environmental concerns. Scaling recycling operations requires automated sorting technologies, with spectroscopy and machine learning offering promising solutions. In this study, a six-class convolutional neural network (CNN) was developed for plastic identification using vibrational spectroscopies. Raman Scattering (RS) spectra collected from recycling samples enabled accurate chemical differentiation while assessing the influence of visible features such as color. A CNN trained on RS data achieved 100% classification accuracy. To strengthen field applicability, Attenuated Total Reflectance–Fourier Transform Infrared (ATR-FTIR) spectroscopy was incorporated, achieving 95% accuracy with a similar CNN model. These findings demonstrate the potential of integrating spectroscopy with deep learning for reliable plastic classification, advancing development of scalable, field-ready recycling technologies.

Garcia Tovar, Maria P.↗
DOE OSTI2022

Trace Impurities Identified as Forensic Signatures in CMX-5 Fuel Pellets Using X-ray Spectroscopic Techniques

We report that small-particle analysis is a highly promising emerging forensic tool for analysis of interdicted special nuclear materials. Integration of microstructural, morphological, compositional, and molecular impurity signatures could provide significant advancements in forensic capabilities. We have applied rapid, high-sensitivity, hard X-ray synchrotron chemical imaging to analyze impurity signatures in two differently fabricated fuel pellets from the 5th Collaborative Materials Exercise (CMX5) of the IAEA Nuclear Forensics International Working Group. The spatial distributions, chemical compositions, and morphological and molecular characteristics of impurities were evaluated using X-ray absorption near-edge structure (XANES) and X-ray fluorescence chemical imaging to discover principal impurities, their granularity, particle sizes, modes of occurrence (distinct grains vs incorporation in the UO 2 lattice), and sources and mechanisms of incorporation. Differences in UO 2+x stoichiometry were detected at the microscale in nominally identical UO 2 ceramics (CMX5-A and CMX5-B), implying the presence of multiple UO 2 host phases with characteristic microstructures and feedstock compositions. Al, Fe, Ni, W, and Zr impurities and integrated impurity signature analysis identified distinctly different pellet synthesis and processing methods. For example, two different Al, W, and Zr populations in the CMX5-B sample indicated a more complex processing history than the CMX5-A sample. K-edge XANES measurements reveal both metallic and oxide forms of Fe and Ni but with different proportions between each sample. Altogether, these observations suggest multiple sources of impurities, including fabrication (e.g., force-sieving) and feedstock (mineral oxides). This study demonstrates the potential of synchrotron techniques to integrate different signatures across length scales (angstrom to micrometer) to detect and differentiate between contrasting UO 2 fuel fabrication techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Direct observation of the kinetics of gas–solid reactions using in situ kinetic and spectroscopic techniques

Developing fundamental insight for reactions between gas phase H 2 S and solid phase CuO has the potential to lead to improved materials and processes for natural gas purification. However, this insight requires detailed knowledge of the atomistic characteristics of the solid and how these characteristics influence the reaction mechanism and kinetics. Herein, we use fixed bed reactors, X-ray absorption spectroscopy, and transmission X-ray microscopy to simultaneously probe the fundamental kinetics of the reaction of CuO with H 2 S to form CuS, and thereby probe spatial-temporal chemical and structural changes of copper during this reaction. H 2 S removal reaction kinetics show similar trends in fixed bed reactors as in 10-20 µm sized particles. However, reaction fronts proceed through the entire diameter of particles heterogeneously, indicating the presence of pore diffusion resistance even at very small length scales. In addition, CuO sorbent samples with similar characteristics exhibit 3 times different sulfidation conversion with reaction rate constants that differ by a factor of 1.5. Furthermore, these differences in reaction kinetics and conversion indicate the critical impact of possible atomic scale differences and the formation of different copper sulfide products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Synthesis and Characterization of Ba(Zr{sub x}Ti{sub 1-x})O{sub 3} Solid Solutions Using Impedance Spectroscopic Techniques

Technologically important solid solutions of Ba(Zr{sub x}Ti{sub 1-x})O{sub 3} are synthesized using conventional solid state route. Relatively dense and single phase ceramics are confirmed using X-ray diffraction. Homogeneous and micron size grain growth is characterized using SEM. Impedance spectroscopy is used to study the electrical properties of ceramics. Broad and diffuse impedance loss peak is observed above 250 deg. C, which shifts towards higher frequency with increase in temperature. The distribution of relaxation frequency may be associated with the B-site cationic disorder due to the random distribution of (Zr{sup 4+}/Ti{sup +4}) having different ionic radii. Impedance relaxation obeys the Arrhenius relation with activation energy, E{tau} is 0.31 eV and 0.48 eV for BZT compositions with x = 0.10 and 0.15 respectively. Equivalent circuit representation using two RC element coupled in parallel is used to analyse the impedance response.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Insights to Superconducting Radio-Frequency Cavity Processing from First Principles Calculations and Spectroscopic Techniques

Insights to the fundamental processes that occur during the manufacturing of niobium superconducting radio-frequency (SRF) cavities are provided via analyses of density functional theory calculations and Raman, infrared, and nuclear magnetic resonance (NMR) spectra. I show that during electropolishing fluorine is bound and released by the reaction of the acid components in the solution: HF + H 2 SO 4 <-> HFSO 3 + H 2 O. This result implies that new recipes can possibly be developed on the principle of controlled release of fluorine by a chemical reaction. I also show that NMR or Raman spectroscopy can be used to monitor the free fluorine when polishing with the standard electropolishing recipe. Density functional theory was applied to calculate the properties of common processing impurities – hydrogen, oxygen, nitrogen, and carbon – in the niobium. These impurities lower the superconducting transition temperature of niobium, and hydride precipitates are at best weakly superconducting. I modeled several of the niobium hydride phases relevant to SRF cavities, and explain the phase changes in the niobium hydrogen system based on the charge transfer between niobium and hydrogen and the strain field inside of the niobium. I also present evidence for a niobium lattice vacancy serving as a nucleation center for hydride phase formation. In considering the other chemical impurities in niobium, I show that the absorption of oxygen into a niobium lattice vacancy is preferred over the absorption of hydrogen, which indicates that oxygen can block these phase nucleation centers. I also show that dissolved oxygen atoms can trap dissolved hydrogen atoms to prevent niobium hydride phase formation. Nitrogen and carbon were studied in less depth, but behaved similarly to oxygen. Based on these results and a literature survey, I propose a mechanism for the success of the low-temperature anneal applied to niobium SRF cavities. Finally, I present the beginning of a model to describe magnetic impurities in niobium SRF cavities, which can cause a loss of local superconductivity. I calculated magnetic configurations of niobium hydrides and oxides, and show that stoichiometric hydride and oxide structures are nonmagnetic, but defective oxide structures retain local magnetic moments.

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

Analytical Tools to Assess Polymer Biodegradation: A Critical Review and Recommendations

Many petroleum-derived plastic materials are highly recalcitrant and persistent in the environment, posing significant threats to human and ecological receptors due to their accumulation in ecosystems. In recent years, research efforts have focused on advancing biological methods for polymer degradation. Enzymatic depolymerization has emerged as particularly relevant for biobased plastic recycling, potentially scalable for industrial use. Biodegradation involves adsorption to the plastic solid surface, followed by an interfacial reaction, resulting in cleavage of bonds of polymer chains exposed on the surface. Here, widely varying substrate-specific kinetics are observed, with the polymer’s properties possessing a significant impact on the rate of this interfacial catalysis. Thus, there is a critical need for sensitive and accurate characterization of the material surface during and after interfacial depolymerization to fully understand the reaction mechanisms. Here, we provide a critical review of a range of techniques used in the analysis of material surfaces to characterize the chemical, topological, and morphological features relevant to the study of enzymatic biocatalysis, including microscopy techniques, spectroscopic techniques (e.g., X-ray diffraction analysis, Fourier transform infrared attenuated total reflectance spectroscopy, and mass spectrometry detection of analytes associated with degradation). Techniques for evaluation of surface energy and topology in their relevancy for sensitive detection of biological surface modifications are also discussed. In addition, this paper provides an overview of the strengths of these techniques and compares their performance in both sensitivity and throughput, including emerging techniques, which can be useful, particularly for the rapid analysis of the surface properties of polymeric materials in high-throughput screening of candidate biocatalysts. This research serves as a starting point in selecting and applying appropriate methodologies that provide direct evidence to the ongoing biotic degradation of polymeric materials.

Colachis, Matthew↗
DOE OSTI2015

Impact of the differential fluence distribution of brachytherapy sources on the spectroscopic dose-rate constant

Purpose: To investigate why dose-rate constants for {sup 125}I and {sup 103}Pd seeds computed using the spectroscopic technique, Λ{sub spec}, differ from those computed with standard Monte Carlo (MC) techniques. A potential cause of these discrepancies is the spectroscopic technique’s use of approximations of the true fluence distribution leaving the source, φ{sub full}. In particular, the fluence distribution used in the spectroscopic technique, φ{sub spec}, approximates the spatial, angular, and energy distributions of φ{sub full}. This work quantified the extent to which each of these approximations affects the accuracy of Λ{sub spec}. Additionally, this study investigated how the simplified water-only model used in the spectroscopic technique impacts the accuracy of Λ{sub spec}. Methods: Dose-rate constants as described in the AAPM TG-43U1 report, Λ{sub full}, were computed with MC simulations using the full source geometry for each of 14 different {sup 125}I and 6 different {sup 103}Pd source models. In addition, the spectrum emitted along the perpendicular bisector of each source was simulated in vacuum using the full source model and used to compute Λ{sub spec}. Λ{sub spec} was compared to Λ{sub full} to verify the discrepancy reported by Rodriguez and Rogers. Using MC simulations, a phase space of the fluence leaving the encapsulation of each full source model was created. The spatial and angular distributions of φ{sub full} were extracted from the phase spaces and were qualitatively compared to those used by φ{sub spec}. Additionally, each phase space was modified to reflect one of the approximated distributions (spatial, angular, or energy) used by φ{sub spec}. The dose-rate constant resulting from using approximated distribution i, Λ{sub approx,i}, was computed using the modified phase space and compared to Λ{sub full}. For each source, this process was repeated for each approximation in order to determine which approximations used in the spectroscopic technique affect the accuracy of Λ{sub spec}. Results: For all sources studied, the angular and spatial distributions of φ{sub full} were more complex than the distributions used in φ{sub spec}. Differences between Λ{sub spec} and Λ{sub full} ranged from −0.6% to +6.4%, confirming the discrepancies found by Rodriguez and Rogers. The largest contribution to the discrepancy was the assumption of isotropic emission in φ{sub spec}, which caused differences in Λ of up to +5.3% relative to Λ{sub full}. Use of the approximated spatial and energy distributions caused smaller average discrepancies in Λ of −0.4% and +0.1%, respectively. The water-only model introduced an average discrepancy in Λ of −0.4%. Conclusions: The approximations used in φ{sub spec} caused discrepancies between Λ{sub approx,i} and Λ{sub full} of up to 7.8%. With the exception of the energy distribution, the approximations used in φ{sub spec} contributed to this discrepancy for all source models studied. To improve the accuracy of Λ{sub spec}, the spatial and angular distributions of φ{sub full} could be measured, with the measurements replacing the approximated distributions. The methodology used in this work could be used to determine the resolution that such measurements would require by computing the dose-rate constants from phase spaces modified to reflect φ{sub full} binned at different spatial and angular resolutions.

07 ISOTOPE AND RADIATION SOURCES↗