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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Unravelling fast-charging degradation in NMC/Gr pouch cells: Lithium plating and SEI properties

As fast-charging technology expands across the electric vehicle and emerging energy-storage applications, understanding its impact on battery performance and longevity is critical. In this study, 1.8 Ah LiNi 0.6 Mn 0.2 Co 0.2 O 2 /graphite pouch cells were charged at various charging rates (0.5C, 2C, 4C, and 6C) to investigate the degradation mechanisms. Our results showed that well-designed NMC/Gr pouch cells could reach over 1000 cycles with a 2C charging rate, while only reaching around 500 cycles with 4C and 6C charging rates. Fast-charging effects on NMC and graphite electrodes were obtained through a series of post-mortem characterizations, including electrochemical impedance spectroscopy (EIS), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS). Although higher charging rates cause pulverization of NMC secondary particles, the dominant degradation mechanism driving the fading of fast-charging-related performance lies in the graphite anode, where lithium plating and LiF-rich solid electrolyte interphase (SEI) formation result in Li inventory loss and impedance growth. The postmortem results suggest that the formation of a LiF-rich SEI, which exacerbates anode impedance and some irreversible Li + ion loss, is likely driven by the substantial decomposition of PF 6 − during fast charging, an effect often overlooked in smaller laboratory-scale studies.

Luo, Mei [Argonne National Laboratory (ANL), Argon↗
DOE OSTI2025

Delineating the Effects of Counterions on the Structural and Vibrational Properties of U(IV) Lindqvist Polyoxometalate Complexes

Herein we conducted a full investigation into the fundamental structural and vibrational properties of uranium(IV) Peacock−Weakley-type lacunary Lindqvist (W 10 ) polyoxometalate (POM) complexes. We recently demonstrated the importance of the secondary lattice elements in tuning the distortion of the D 4d symmetry in W 10 POM complexes, and here, we synthesized eight UW 10 complexes with different alkali metal counterions and evaluated how the composition and packing of counterion species affected complex structural and vibrational properties. Single-crystal X-ray diffraction analysis on complexes 1−8 revealed changes in structural distortion parameters as a function of differences in counterion configurations, while far-infrared and Raman spectra for 1−8 also demonstrated that vibrational mode frequencies were sensitive to changes in counterion composition and packing. To more effectively compare different counterion configurations, we developed counterion effective ionic radius (eIR) as a new structural parameter, and comparisons between structural distortion parameters and eIR values strongly suggested that modulation by the secondary lattice elements can affect structural and vibrational manifolds within POM complexes. Partial least squares (PLS) analysis was used to quantitatively evaluate correlations observed within this investigation, and PLS statistical models showed a strong correlation between counterion eIR and both structural distortion parameters and vibrational mode frequencies.

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

Advancements of On-Line Monitoring and Real-Time Characterization of Actual Low-Level Hanford Tank-Waste Samples

Waste and process stream characterization is essential to the safe, efficient, and cost-effective processing of Hanford Site materials. The demand for materials characterization including chemical, radionuclide, and physical attributes during waste management, transfer, and staging operations in the Hanford tank farms is expected to significantly increase as the U.S. Department of Energy River Protection Project progresses toward Hanford waste treatment and immobilization. Our past work has applied Raman on-line monitoring and chemometric modeling to the supernate of Hanford tank 241-AP-105 and has demonstrated the quantitative measurement of nine analytes within this waste. To demonstrate broader applicability, this method has now been expanded to waste from two additional Hanford tanks, AW-102 and AP-107, and the offgas condensate from lab-scale melter runs of actual-tank waste feeds. To enhance the performance of the Raman method, instruments with various excitation wavelengths were compared, since it is known that the Raman response is enhanced by shorter wavelength excitation. The laser excitations for the three systems tested were 404 nm, 532 nm, and 671 nm. In addition to laser wavelength selection, the laser power, measurement integration times, and signal averaging techniques were also investigated to determine their effect on detection limits for oxy-anion analytes within tank wastes. These advancements in Raman capability are compared with past standards and will be presented.

Bryan, Samuel A.↗
DOE OSTI2018

Discrimination of Medicine Radix Astragali from Different Geographic Origins Using Multiple Spectroscopies Combined with Data Fusion Methods

Raman spectra and ultraviolet–visible absorption spectra of four different geographic origins of Radix Astragali were collected. These data were analyzed using kernel principal component analysis combined with sparse representation classification. The results showed that the recognition rate reached 70.44% using Raman spectra for data input and 90.34% using ultraviolet–visible absorption spectra for data input. A new fusion method based on Raman combined with ultraviolet–visible data was investigated and the recognition rate was increased to 96.43%. The experimental results suggested that the proposed data fusion method effectively improved the utilization rate of the original data.

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

Lignin Removal in Subcellular Location of Poplar Cell Wall During Pretreatment Significantly Impacts Cellulose Digestibility

The γ-valerolactone (GVL) pretreatment is one of the leading solvent-based methods for producing high-quality lignin under mild conditions. However, the glucan conversion yield from GVL pretreated biomass remains unsatisfactory. To explore the discrepancies between the relatively low glucan conversion and high lignin extraction, we conducted GVL−HCl and NaOH pretreatments on poplar and investigated their effects on lignin content and location, as well as on enzymatic hydrolysis of poplar cell walls at the subcellular level. Under designated pretreatment conditions of GVL−HCl (90% GVL, 0.1 M HCl, 100 °C, 1 h) and NaOH (1 M, 121 °C, 2 h), the glucan conversion yields were 69.4% and 95.8%, with lignin removal rates of 67.8% and 47.7%, respectively. Four types of GFP-labeled carbohydrate binding modules were used to identify different forms of cellulose in the pretreated cell walls. The overall binding intensities to pretreated poplar were stronger for NaOH compared to GVL−HCl pretreatment. Stimulated Raman scattering microscopy imaging revealed that GVL−HCl preferentially extracted lignin from the compound middle lamella and cell corner areas, while NaOH effectively dissolved lignin in the secondary cell walls. Real-time imaging of cellulase degradation of pretreated cell walls further indicated that digestion started from both the cell lumen and the compound middle lamella areas for GVL, whereas it occurred uniformly across the secondary cell walls for NaOH. Our findings suggest that the location of lignin removal during pretreatment is crucial for enzymatic cellulose degradation, in addition to the total amount of lignin extraction.

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

Surface-Enhanced Raman Scattering Optophysiology Nanofibers for the Detection of Heavy Metals in Single Breast Cancer Cells

Mercury(II) ions (Hg2+) and silver ions (Ag+) are two of the most hazardous pollutants causing serious damage to human health. Here, we constructed surface enhanced Raman scattering (SERS)-active nanofibers covered with 4-mercaptopyridine (4-Mpy)-modified gold nanoparticles (AuNPs) to detect Hg2+ and Ag+. Experimental evidence suggests that the observed spectral changes originate from the combined effect of (i) the coordination between the nitrogen on 4-Mpy and the metal ions and (ii) the 4-Mpy molecular orientation (from flatter to more perpendicular with respect to the metal surface). The relative intensity of a pair of characteristic Raman peaks (at ~428 and ~708 cm-1) was used to quantify the metal ion concentration, greatly increasing the reproducibility of the measurement compared to signal-on or signal-off detection based on a single SERS peak. The detection limit of this method for Hg2+ is lower than that for the Ag+ (5 nM vs 100 nM), which can be explained by the stronger interaction energy between Hg2+ and N compared to Ag+ and N, as demonstrated by density functional theory (DFT) calculations. The Hg2+ and Ag+ ions can be masked by adding ethylenediaminetetraacetate (EDTA) and Cl-, respectively, to the Hg2+ and Ag+ samples. The good sensitivity, high reproducibility and excellent selectivity of these nanosensors were also demonstrated. Furthermore, detection of Hg2+ in living breast cancer cells at the subcellular level is possible thanks to the nanometric size of the herein described SERS nanosensors, allowing high spatial resolution and minimal cell damage.

Zhao, Xingjuan↗
DOE OSTI2017

Tungsten Diselenide Patterning and Nanoribbon Formation by Gas‐Assisted Focused‐Helium‐Ion‐Beam‐Induced Etching

A gas‐assisted focused‐helium‐ion beam‐induced etching (FIBIE) process is introduced, which accelerates direct‐write patterning of WSe 2 relative to standard ion milling. The etching process utilizes the XeF 2 precursor molecule to provide a chemical assist for enhanced material removal relative to ion sputtering. The FIBIE process enables high‐fidelity patterning of WSe 2 with doses 5× lower than standard He + milling. This enables the formation of high‐resolution WSe 2 nanoribbons with dimensions less than 10 nm. The WSe 2 nanoribbons demonstrate high Raman anisotropy and nanoribbon electrical measurements are reported for the first time. The normalized on‐currents of field‐effect transistors reveal that the electron and hole currents are both suppressed and scale with the nanoribbon width, with the electron transport experiencing more degradation. However, on‐currents of nanoribbons created by the FIBIE process remain orders of magnitude greater than nanoribbons formed by standard He + milling. Scanning transmission electron microscopy and complementary Monte Carlo ion–solid simulations reveal that the reduced currents are partially due to ion‐induced damage in the WSe 2 .

Stanford, Michael G.↗
DOE OSTI2016

The role of nanoscale seed layers on the enhanced performance of niobium doped TiO 2 thin films on glass

Transparent conducting oxide (TCO) coatings with decreased cost and greater process or performance versatility are needed for a variety of optoelectronic applications. Among potential new TCO candidates, doped titanium dioxide is receiving particular interest. In this study, niobium-doped titania bilayer structures consisting of a nanoscale seed layer (deposited by atomic layer deposition or RF magnetron sputtering) followed by a thick bulk-like layer were grown directly on glass in order to examine the effects of the seed layer processing on the subsequent crystallization and electrical properties of these heterostructures. Observations from Raman spectroscopy suggest that higher oxygen content in the seed layer suppresses the formation of detrimental titania polymorph phases, found in films produced by annealing directly after synthesis without any exposure to oxygen. Here, our results indicate that the generation of excellent Nb:TiO 2 conductors on glass (without breaking vacuum) only occurs within a narrow processing range and that the sequential deposition of oxygen-poor layers on oxygen-rich layers is a critical step towards achieving films with low resistivity.

14 SOLAR ENERGY↗
DOE OSTI2014

Physical properties of electron beam evaporated CdTe and CdTe:Cu thin films

In this paper, we report on physical properties of pure and Cu doped cadmium telluride (CdTe) films deposited onto corning 7059 microscopic glass substrates by electron beam evaporation technique. X-ray diffraction study showed that all the deposited films belong to amorphous nature. The average transmittance of the films is varied between 77% and 90%. The optical energy band gap of pure CdTe film is 1.57 eV and it decreased to 1.47 eV upon 4 wt. % of Cu addition, which may be due to the extension of localized states in the band structure. The refractive index of the films was calculated using Swanepoel method. It was observed that the dispersion data obeyed the single oscillator of the Wemple-Didomenico model, from which the dispersion energy (E{sub d}) parameters, dielectric constants, plasma frequency, and oscillator energy (E{sub o}) of CdTe and CdTe:Cu films were calculated and discussed in detail with the light of possible mechanisms underlying the phenomena. The variation in intensity of photoluminescence band edge emission peak observed at 820 nm with Cu dopant is due to the change in surface state density. The observed trigonal lattice of Te peaks in the micro-Raman spectra confirms the p-type conductive nature of films, which was further corroborated by the Hall effect measurement. The lowest resistivity of 6.61 × 10{sup 4} Ω cm was obtained for the CdTe:Cu (3 wt. %) film.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of plasma voltage on sulfurization of α-MoO{sub 3} nanostructured thin films

In this report, the effect of plasma voltage on plasma assisted sulfurization (PAS) of vertically aligned molybdenum trioxide (α- MoO{sub 3}) nanoflakes (NFs) on glass substrates has been studied systematically. MoO{sub 3} NFs were deposited using plasma assisted sublimation process. These nanoflakes were subjected to H{sub 2}S/Ar plasma at two different plasma voltages 600 and 1000 volts; to study the effect of plasma ionization on degree of sulfurization of MoO{sub 3} into MoS{sub 2}. XRD and Raman analysis show that film sulfurized at 1000 volts have relatively higher degree of conversion into MoS{sub 2}, as more intense peaks of MoS{sub 2} and MoO{sub 2} are obtained than that sulfurized at 600 volts. HRTEM of sulfurized film shows that outer surface of nanoflake has been converted into MoS{sub 2} (4-5 monolayers). Meanwhile, MoO{sub 3} was reduced into MoO{sub 2} as confirmed by XRD and Raman results. All the observed results are well in consonance with each other.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Vibrational and electron-phonon coupling properties of $β$-Ga 2 O 3 from first-principles calculations: Impact on the mobility and breakdown field

The wide band gap semiconductor $β$-Ga 2 O 3 shows promise for applications in high-power and high-temperature electronics. The phonons of $β$-Ga 2 O 3 play a crucial role in determining its important material characteristics for these applications such as its thermal transport, carrier mobility, and breakdown voltage. In this work, we apply predictive calculations based on density functional theory and density functional perturbation theory to understand the vibrational properties, phonon-phonon interactions, and electron-phonon coupling of $β$-Ga 2 O 3 . We calculate the directionally dependent phonon dispersion, including the effects of LO-TO splitting and isotope substitution, and quantify the frequencies of the infrared and Raman-active modes, the sound velocities, and the heat capacity of the material. Our calculated optical-mode Grüneisen parameters reflect the anharmonicity of the monoclinic crystal structure of $β$-Ga 2 O 3 and help explain its low thermal conductivity. We also evaluate the electron-phonon coupling matrix elements for the lowest conduction band to determine the phonon mode that limits the mobility at room temperature, which we identified as a polar-optical mode with a phonon energy of 29 meV. We further apply these matrix elements to estimate the breakdown field of $β$-Ga 2 O 3 . Our theoretical characterization of the vibrational properties of $β$-Ga 2 O 3 highlights its viability for high-power electronic applications and provides a path for experimental development of materials for improved performance in devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unraveling cosmological anisotropies within stochastic gravitational wave backgrounds

Identifying the anisotropies in a cosmologically sourced stochastic gravitational wave background (SGWB) would be of significance in shedding light on the nature of primordial inhomogeneities. For example, if SGWB carries isocurvature fluctuations, it would provide evidence for a multi-field inflationary origin of these inhomogeneities. However, this is challenging in practice due to finite detector sensitivity and also the presence of the astrophysical foregrounds that can compete with the cosmological signal. In this work, we explore the prospects for measuring cosmological SGWB anisotropies in the presence of an astrophysical counterpart and detector noise. To illustrate the main idea, we perform a Fisher analysis using a well-motivated cosmological SGWB template corresponding to a first order phase transition, and an astrophysical SGWB template corresponding to extra-galactic binary mergers, and compute the uncertainty with which various parameters characterizing the isotropic and anisotropic components can be extracted. Finally, we also discuss some subtleties and caveats involving shot noise in the astrophysical foreground. Overall, we show that upcoming experiments, e.g., LISA, Taiji, Einstein Telescope, Cosmic Explorer, and BBO, can all be effective in discovering plausible anisotropic cosmological SGWBs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Frequency-resolved Raman for transient thermal probing and thermal diffusivity measurement

Steady state Raman has been widely used for temperature probing and thermal conductivity/conductance measurement in combination with temperature coefficient calibration. In this work, a new transient Raman thermal probing technique: frequency-resolved Raman (FR-Raman) is developed for probing the transient thermal response of materials and measuring their thermal diffusivity. The FR-Raman uses an amplitude modulated square-wave laser for simultaneous material heating and Raman excitation. The evolution profile of Raman properties: intensity, Raman wavenumber, and emission, against frequency are measured experimentally and reconstructed theoretically. They are used for fitting to determine the thermal diffusivity of the material under test. A Si cantilever is used to investigate the capacity of this new technique. The cantilever’s thermal diffusivity is determined as 9.57 × 10 -5 m 2 /s, 11.00 × 10 -5 m 2 /s and 9.02 × 10 -5 m 2 /s by fitting the Raman intensity, wavenumber and emission. The deviation from the reference value is largely attributed to thermal stress-induced material deflection and Raman drift, which could be significantly suppressed by using a higher sensitivity Raman spectrometer with lower laser energy. As a result, the FR-Raman provides a novel way for transient thermal characterization of materials with a ?m spatial resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Optical-Gating of Spin-based Quantum States (Final Report)

This project developed a generalizable strategy for optical control of spin-based quantum states through the Photoisomerization-Induced Spin–Charge Excited State (PISCES) process, in which a photochromic spirooxazine ligand bound to an electronically bistable metal complex enables reversible, room-temperature optical switching of spin states in both dilute matrices and the solid state. A multidisciplinary team integrated synthesis, spectroscopy, theory, and surface science to establish design principles for opto-spintronic quantum materials. Systematic structure–property studies across four spirooxazine series revealed that donor–π–acceptor interactions govern thermal isomerization, which proceeds via a rotational pathway. Pulsed EPR measurements demonstrated millisecond-scale coherence times in cobalt-dioxolene-spirooxazine complexes, establishing their promise as optically addressable molecular qubits; the approach was extended to Cu(II), Ni(II), and lanthanide complexes, including optical modulation of zero-field splittings and clock transitions. Two-dimensional IR spectroscopy resolved picosecond ground-state population exchange dynamics, while ab initio calculations elucidated photoisomerization mechanisms and parametrized Hamiltonians for spin relaxation and decoherence. Toward device integration, the team fabricated 2D polymer scaffolds for covalent qubit organization, developed tip-enhanced Raman imaging of molecular monolayers, and demonstrated optical gating of gate voltage in spirooxazine-graphene field-effect transistors. The project produced numerous publications, dissertations, and presentations, and trained over 30 researchers.

2D polymers↗
DOE OSTI2023

Probing the decelerating trajectory of a Raman soliton using temporal reflection

Temporal reflection is a process where an optical pulse reflects off a moving boundary with different refractive indices across it. In a dispersive medium, this process creates a reflected pulse with a frequency shift that changes its speed. Such frequency shifts depend on the speed of the moving boundary. In this work, we propose and experimentally show that it is possible to probe the trajectory of the boundary by measuring the frequency shifts while changing the initial delay between the incident pulse and the boundary. We demonstrate this effect by reflecting a probe pulse off a short soliton, acting as a moving boundary that decelerates inside a photonic crystal fiber because of intrapulse Raman scattering. We deduce trajectory of the soliton from the measured spectral data for the reflected pulse.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

J-aggregation in porphyrin nanoparticles induced by diphenylalanine

In this report, L-diphenylalanine-decorated tetraphenylporphyrin (TPPtFF{sub C}) was synthesized and self-assembled into regular nano-architechtures. The morphology of the assemblies varied with the concentration of TPPtFF{sub C}. The absorption spectra of the nanoparticles show the Soret band merges with the Q bands and redistributes with great red-shift, indicative of the formation of J-aggregates of the porphyrin molecules. The fluorescence emission of the nanoparticles is merged and red-shifted to near-infrared region. Studies of absorption and fluorescence spectra reveal an indispensible role of diphenylalanine group in the formation of J-aggregates. The Raman spectra disclose that diprotonation of the porphyrin core contributes to delocalized coherent excited states in the nanoparticles. The positive cotton effect in circular dichroism spectra corresponding to the Soret band of TPPtFF{sub C} in solution confirms the formation of J-aggregates with right-handed chirality of the dipole moment. This report will shed light on the rational design of porphyrin-peptide conjugates to mimic naturally light-harvesting complexes. - Graphical abstract: TPPtFF{sub C} was synthesized and self-assembled into regular nano-architectures. Photophysical property studies of the nanoparticles indicate the porphyrin molecules form typical J-aggregates. The diprotonation of the porphyrin core and the FF group play an indispensible role in the formation of J-aggregates. - Highlights: • Porphyrin-peptide conjugates were self-assembled into regular nanostructures. • The photophysical properties of the nanoparicles indicate formation of typical J-aggregates. • The Raman spectra confirm that diprotonation of the porphyrin core contributes to exciton coherence in the nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗