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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Infrared Spectrum of the Pyrene Anion in the CH Stretching Region

In this work, we report the infrared spectrum of pyrene anion, measured using messenger tagging with up to three Ar atoms. We assign the spectrum using density functional theory and vibrational perturbation theory. Additionally, we discuss our results in the context of computed and experimental spectra from the literature as well as recent observations from astronomical sources, addressing the question whether PAH anions could contribute to the strong infrared emission bands at 3.29 μm from carbon- rich regions of space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Surface normal emissivity measurements in uncoated and oxidized B-coated plasma facing component materials in the long wavelength infrared spectrum

Accurate surface emissivity measurements are integral to the fidelity of the infrared thermography diagnostic evaluation in fusion reactors. The emissivities of ATJ TM graphite, Sigrafine® (R6510) graphite, and TZM alloy were measured as a function of temperature in accordance with the Contact Thermometer Method in the ASTM E1933 standard. Samples were heated resistively in a high-vacuum chamber, and the surface temperature was monitored using a surface thermocouple and a Telops long-wavelength infrared camera. The surfaces of Sigrafine® graphite and TZM alloy samples were coated with 10 nm and 20 nm layers of oxidized boron and were also measured in the uncoated condition. The thickness was assessed from measurement by a quartz crystal microbalance (QCM). ATJ TM graphite was uncoated. The measured emissivity of ATJ TM Graphite ranged from 0.82 to 0.83, uncoated Sigrafine® graphite ranged from 0.76 to 0.98, and uncoated TZM alloy ranged from 0.11 to 0.13. Oxidized boron coatings increased the emissivity of the TZM alloy to 0.18–0.23 but decreased the emissivity of Sigrafine® graphite to 0.56–0.66 for a 10 nm coating and to 0.65–0.74 for a 20 nm coating. In contrast to the expected blackbody radiance, the emissivity of uncoated Sigrafine® graphite and TZM alloy did not monotonically increase with temperature from 100 to 500 ℃.

Emissivity↗
DOE OSTI2024

Modeling the Far-infrared Polarization Spectrum of a High-mass Star-forming Cloud

The polarization spectrum, or wavelength dependence of the polarization fraction, of interstellar dust emission provides important insights into the grain alignment mechanism of interstellar dust grains. We investigate the far-infrared polarization spectrum of a realistic simulated high-mass star-forming cloud under various models of grain alignment and emission. We find that neither a homogeneous grain alignment model nor a grain alignment model that includes collisional dealignment is able to produce the falling spectrum seen in observations. On the other hand, we find that a grain alignment model with grain alignment efficiency dependent on local temperature is capable of producing a falling spectrum that is in qualitative agreement with observations of OMC-1. For the model most in agreement with OMC-1, we find no correlation between the temperature and the slope of the polarization spectrum. However, we do find a positive correlation between the column density and the slope of the polarization spectrum. We suggest this latter correlation to be the result of wavelength-dependent polarization by absorption.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

In situ Visible Light and Thermal Imaging Data from a Laser Powder Bed Fusion Additive Manufacturing Process Co-Registered to X-ray Computed Tomography and Fatigue Data

This dataset is comprised of in situ sensing data collected during a laser-based powder bed fusion additive manufacturing process, as well as rasterized scan path information, post-build X-ray computed tomography (XCT), and fatigue test results. A total of 64 cylinders, approximately 15 mm in diameter and 102 mm tall, were printed out of stainless steel 316H on a Colibrium Additive Concept Laser M2 Series 5 machine. Parameters known to produce dense material were used to construct 56 of these cylinders, while the remaining 8 cylinders were printed with relatively high energy density parameters prone to producing keyhole pores. In addition, two spatter generation blocks were constructed upstream of the 64 cylinders such that ejecta produced during the melting of the spatter generators were stochastically seeded onto the 64 cylinders. Based on previous experiments, these spatter particles were theorized to produce stochastic lack-of-fusion pores. During the construction of the build, high-resolution images of reflected light in the visible spectrum were captured both before and after recoating for each print layer. Additionally, temporally integrated thermal imaging in the near infrared spectrum produced integrated sum and max images on a layerwise basis. The multimodal in situ data has been co-registered to the build plate coordinate system, allowing for identification of process anomalies (e.g., spatter particles) apparent in the two sensors. Following construction of the build, the cylinders were subjected to XCT to identify internal flaws, and the resulting data have also been registered to the build plate coordinate system. Finally, 60 of the 64 cylinders were machined into fatigue coupons conforming to ASTM E466 and subsequently subjected to either high- or -low-cycle fatigue testing. The results of the fatigue tests have also been included in the dataset, and the XCT data corresponded to the approximate location of the gauge sections of the machine fatigue specimen geometry.

42 ENGINEERING↗
DOE OSTI2025

Optimizing structured surfaces for diffractive waveguides

We introduce universal diffractive waveguide designs that can match the performance of conventional dielectric waveguides and achieve various functionalities. Optimized using deep learning, diffractive waveguides can be cascaded to form any desired length and are comprised of transmissive diffractive surfaces that permit the propagation of desired modes with low loss and high mode purity. In addition to guiding the targeted modes through cascaded diffractive units, we also developed various waveguide components and introduced bent diffractive waveguides, rotating the direction of mode propagation, as well as spatial and spectral mode filtering and mode splitting diffractive waveguide designs, and mode-specific polarization control. This framework was experimentally validated in the terahertz spectrum to selectively pass certain spatial modes while rejecting others. Without the need for material dispersion engineering diffractive waveguides can be scaled to operate at different wavelengths, including visible and infrared spectrum, covering potential applications in, e.g., telecommunications, imaging, sensing and spectroscopy.

Applied optics↗
DOE OSTI2025

Bound and Continuum Intersubband Transitions in Colloidal Quantum Wells

Quantum well intersubband transitions are critical for quantum cascade lasers and infrared photodetectors. Control of band offsets allows bound-to-bound intersubband transitions, with confinement of both initial and final states, and bound-to-continuum transitions, in which only the initial state is energetically confined within the potential well. Both types of transitions are also achieved in colloidal CdSe wells by changing the heterostructure shell. Bare wells have narrow intersubband transitions spanning the near-infrared spectrum following effective mass predictions. Atomically precise core/shells enable a readily adjusted potential well for electrons. For CdSe/ZnS, bound-to-bound transitions are narrow and redshift with shell thickness. By contrast, broad bound-to-continuum absorptions are found in CdSe/CdS. Due to small conduction band offsets, higher conduction band states of the well are more delocalized into the CdS shell. In conclusion, these measurements provide unique data to understand the electronic structure of colloidal quantum wells and chart a path to atomically precise optoelectronic materials for the mid-infrared.

colloidal atomic layer deposition↗
DOE OSTI2025

High‐Performance Low‐Emissivity Paints Enabled by N‐Doped Poly(benzodifurandione) (n‐PBDF) for Energy‐Efficient Buildings

Abstract Low‐emissivity (low‐e) paints reduce radiative heat exchange between buildings and the environment, stabilizing indoor climates and lowering air conditioning demand. However, low‐cost, durable, and colored low‐e paints have yet to be demonstrated. Here, an approach is proposed using n‐doped poly(benzodifurandione) (n‐PBDF), a transparent organic conducting polymer, coated over colored commercial paints. This achieves a low thermal emissivity of 0.19 in the mid‐infrared spectrum, attributed to the efficient charge transport of delocalized π‐electrons in n‐PBDF structure. The reduction in thermal emissivity aids in regulating building temperatures by minimizing heat transfer between buildings and their surroundings across diverse climate zones and seasons. The n‐PBDF coating preserves the underlying paint's color due to its high visible transparency, meeting aesthetic requirements. It also shows strong stability in accelerated indoor weathering tests, ensuring long‐term performance. Simulations estimate annual HVAC energy savings of over 10,800 kWh in San Francisco and 5,500 kWh in Chicago for the typical mid‐rise apartments. The paint's versatility, scalability, and durability make it suitable for buildings, vehicles, and greenhouses, aiding urban heat island mitigation.

Liu, Xiaojie [School of Mechanical Engineering and↗
DOE OSTI2024

Synthesis of Thick Hg x Cd 1– x Se Nanoplatelets by Cation Exchange Catalyzed by Silver Ions, Showing Amplified Spontaneous Emission

II-VI semiconductor nanoplatelets have emerged as promising candidates for various applications, owing to their tunable optical properties dictated by their thickness and compositions. In the realm of infrared technology, mercury chalcogenides stand out as particularly promising materials for optoelectronic applications. However, the direct synthesis of 2D particles in this category remains challenging, thus prompting the exploration of alternative methods such as cation exchange. Here, we demonstrate that the cation exchange process from cadmium to mercury can be effectively catalyzed by monovalent Ag + cations. Further, this catalysis facilitates the formation of alloyed Hg x Cd 1-x Se nanoplatelets with tunable optical properties, with the photoluminescence peak ranging from 1.23 eV for the thinnest three-monolayer (ML) nanoplatelets to 0.92 eV for the thickest 7 ML nanoplatelets. The Ag + ions reduce the activation energy of the cation exchange process by a factor of 2, enabling enhanced penetration of mercury atoms deep into the native CdSe nanoplatelets. Moreover, these nanoplatelets exhibit optical gain in the infrared spectrum, including the 1.3 μm telecommunication band, with a fluence threshold at 80 K of 50 μJ∙cm -2 .

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

Orientational Disorder of NH3 in Hexammine Magnesium Borohydride

Hexammine magnesium borohydride, Mg(NH3)6(BH4)2, consists of adducted NH3 molecules locked in a matrix of Mg cations and borohydride anions. It is a candidate material for hydrogen storage, with 16.8 wt % hydrogen stored in both the NH3 and borohydride anions. It may also be of interest as an Mg2+-conducting electrolyte in solid-state batteries. Its crystal structure has, until now, eluded a proper structural solution due to ambiguity regarding the NH3 position and behavior. In this work, we show using synchrotron X-ray diffraction that the room-temperature structure can be solved only with a model assuming the orientational disorder of ammonia molecules within the crystal structure. Cooling the sample to 120 K yields additional Bragg peaks, which can be solved only with a unit cell expansion consistent with the freezing of the orientational freedom of ammonia molecules. Using this insight from the structure solution, we performed a full assignment of the vibrational modes in the room-temperature infrared spectrum.

08 HYDROGEN↗
DOE OSTI2025

Spatio-spectral optical fission in time-varying subwavelength layers

Transparent conducting oxides are highly doped semiconductors that exhibit favourable optical features compared with metals, including reduced material losses, tuneable electronic and optical properties, and enhanced damage thresholds. Recently, the photonic community has renewed its attention towards these materials, recognizing their remarkable nonlinear optical properties in the near-infrared spectrum. The exceptionally large and ultrafast change in the refractive index, which can be optically induced in these compounds, extends beyond the boundaries of conventional perturbative analysis and makes this class of materials the closest approximation to a time-varying system. Here we report the spatio-spectral fission of an ultrafast pulse trespassing a thin film of aluminium zinc oxide with a non-stationary refractive index. By applying phase conservation to this time-varying layer, our model can account for both space and time refraction and explain, in quantitative terms, the spatial separation of both spectrum and energy. Our findings represent an example of extreme nonlinear phenomena on subwavelength propagation distances, which provides new insights into transparent conducting oxides’ transient optical properties. This can be critical for the ongoing research on photonic time crystals, on-chip generation of non-classical states of light, integrated optical neural networks, ultrafast beam steering and frequency-division multiplexing.

integrated optics↗
DOE OSTI2025

Atomic lift-off of epitaxial membranes for cooling-free infrared detection

Recent breakthroughs in ultrathin, single-crystalline, freestanding complex oxide systems have sparked industry interest in their potential for next-generation commercial devices. However, the mass production of these ultrathin complex oxide membranes has been hindered by the challenging requirement of inserting an artificial release layer between the epilayers and substrates. Here we introduce a technique that achieves atomic precision lift-off of ultrathin membranes without artificial release layers to facilitate the high-throughput production of scalable, ultrathin, freestanding perovskite systems. Leveraging both theoretical insights and empirical evidence, we have identified the pivotal role of lead in weakening the interface. This insight has led to the creation of a universal exfoliation strategy that enables the production of diverse ultrathin perovskite membranes less than 10 nm. Our pyroelectric membranes demonstrate a record-high pyroelectric coefficient of 1.76 × 10 −2 C m −2 K −1 , attributed to their exceptionally low thickness and freestanding nature. Moreover, this method offers an approach to manufacturing cooling-free detectors that can cover the full far-infrared spectrum, marking a notable advancement in detector technology.

nanoscale materials↗
DOE OSTI2024

Primeval very low-mass stars and brown dwarfs – VIII. The first age benchmark L subdwarf, a wide companion to a halo white dwarf

ABSTRACT We report the discovery of five white dwarf + ultracool dwarf systems identified as common proper motion wide binaries in the Gaia Catalogue of Nearby Stars. The discoveries include a white dwarf + L subdwarf binary, VVV 1256−62AB, a gravitationally bound system located 75.6$^{+1.9}_{-1.8}$ pc away with a projected separation of 1375$^{+35}_{-33}$ au. The primary is a cool DC white dwarf with a hydrogen dominated atmosphere, and has a total age of $10.5^{+3.3}_{-2.1}$ Gyr, based on white dwarf model fitting. The secondary is an L subdwarf with a metallicity of [M/H] = $-0.72^{+0.08}_{-0.10}$ (i.e. [Fe/H] = $-0.81\pm 0.10$) and $T_{\rm eff}$ = 2298$^{+45}_{-43}$ K based on atmospheric model fitting of its optical to near infrared spectrum, and likely has a mass just above the stellar/substellar boundary. The subsolar metallicity of the L subdwarf and the system’s total space velocity of 406 km s−1 indicates membership in the Galactic halo, and it has a flat eccentric Galactic orbit passing within 1 kpc of the centre of the Milky Way every $\sim$0.4 Gyr and extending to 15–31 kpc at apogal. VVV 1256−62B is the first L subdwarf to have a well-constrained age, making it an ideal benchmark of metal-poor ultracool dwarf atmospheres and evolution.

Zhang, Z. H. (ORCID:000000033047607X)↗
DOE OSTI2024

Optimal spectral resolution for solids and liquids using FT and other infrared spectrometers: How much resolution do you really need?

In this study we investigate the possibility of using spectral resolutions for infrared measurements of solids and liquids that are not powers of two, e.g. are not at 1, 2, 4, 8, or 16 cm-1 resolution. In almost all reported literature of the last fifty years the resolution used to record for a Fourier transform infrared spectrum has been a power of two. This stems from the fact that 1) the Cooley-Tukey algorithm used to compute such a transform was constructed to use only powers of two and was also driven by 2) the fact that the computing horsepower required to compute the Fourier transform increases as N?log?_2 (N), where N is the number of points in the interferogram (spectrum). For typical spectra, however, the CPU time is no longer a consideration. Our study is based on both liquid and solid spectra, all of which were recorded at 2 cm-1 resolution. There were at total of 70 solids spectra representing 2,472 spectral peaks and 61 liquids spectra (1,765 spectral peaks), each peak being inspected for being singlet / multiplet in nature. Of the 1,765 liquid bands examined, only 27 had widths less than 5 cm-1. Of the 2,472 solid bands examined, only 39 peaks have widths less than 5 cm-1. For liquids, the mean peak width is 24.7 cm-1 but the median peak width is 13.7 cm-1, and, similarly, for solids, the mean peak width is 22.2 cm-1 but the median peak width is 11.2 cm-1. In both cases, solids and liquids, a skewed peak widths distribution was observed, the peak of the distribution representing narrower bands in the 7 to 9 cm-1 FWHM range but displaying a long tail to the very broad bands, with some displaying spectral widths of 100 cm-1 or more. Because one of the most important criteria for successful instrumental design in IR spectroscopy is the spectral resolution, the data were further analyzed showing that a value to resolve 95% of all bands is 5.7 cm-1 for liquids and 5.3 cm-1 for solids; such a resolution would capture the native linewidth (no instrumental broadening) of 95% of all the solids and liquid bands, respectively. Based on the present results we suggest that, when accounting only for intrinsic linewidths an optimized resolution of 6.0 cm-1 will capture 91% of all condensed-phase bands for IR detection of chemical, mineral, and biological materials.

Forland, Brenda M.↗
DOE OSTI2025

Enhanced biochemical sensing with high- Q transmission resonances in free-standing membrane metasurfaces

Optical metasurfaces provide solutions to label-free biochemical sensing by localizing light resonantly beyond the diffraction limit, thereby selectively enhancing light–matter interactions for improved analytical performance. However, high-Q resonances in metasurfaces are usually achieved in the reflection mode, which impedes metasurface integration into compact imaging systems. Here, we demonstrate a metasurface platform for advanced biochemical sensing based on the physics of the bound states in the continuum (BIC) and electromagnetically induced transparency (EIT) modes, which arise when two interfering resonances from a periodic pattern of tilted elliptic holes overlap both spectrally and spatially, creating a narrow transparency window in the mid-infrared spectrum. We experimentally measure these resonant peaks observed in transmission mode (Q ~ 734 at λ ~ 8.8 µm) in free-standing silicon membranes and confirm their tunability through geometric scaling. We also demonstrate the strong coupling of the BIC-EIT modes with a thinly coated PMMA film on the metasurface, characterized by a large Rabi splitting (32 cm -1 ) and biosensing of protein monolayers in transmission mode. Our new photonic platform can facilitate the integration of metasurface biochemical sensors into compact and monolithic optical systems while being compatible with scalable manufacturing, thereby clearing the way for on-site biochemical sensing in everyday applications.

Rosas, Samir [Univ. of Wisconsin, Madison, WI (Uni↗
DOE OSTI2025

Direct determination of the temperatures of the Carbon targets at the CNI polarimeters in RHIC when hit by the proton beam

Up to now, the temperatures of the carbon fiber targets used in the RHIC CNI polarimeters during proton beam interactions cannot be directly measured, yet their survival indicates that they remain below the sublimation threshold of Tsub = 3915 K. This study investigates the feasibility of using light emission as a diagnostic tool to determine the target temperatures. A dedicated optical light collection system was implemented in IP12 to capture and analyze emitted light across the visible and near-infrared spectrum. This note focuses on the initial results from the RHIC run 24 and outlines the next steps for further investigation during run 25. A proposal for an APEX run [1] was submitted as an option in case a dedicated proton beam is not available during run 25. This work is critical for assessing the applicability of carbon fiber targets in the Electron-Ion Collider (EIC) under increased beam currents.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Effective Polarizability in Near-Field Microscopy of Phonon-Polariton Resonances

We investigate the resonant characteristics of planar surfaces and distinct edges of structures with the excitation of phonon-polaritons. We analyze two materials supporting phonon-polariton excitations in the mid-infrared spectrum: silicon carbide, characterized by an almost isotropic dielectric constant, and hexagonal boron nitride, notable for its pronounced anisotropy in a spectral region exhibiting hyperbolic dispersion. We formulate a theoretical framework that accurately captures the excitations of the structure involving phonon-polaritons, predicts the response in scattering-type near-field optical microscopy, and is effective for complex resonant geometries where the locations of hot spots are uncertain. We account for the tapping motion of the probe, perform analysis for different heights of the probe, and demodulate the signal using a fast Fourier transform. Using this Fourier demodulation analysis, we show that light enhancement across the entire apex is the most accurate characteristic for describing the response of all resonant excitations and hot spots. We demonstrate that computing the demodulation orders of light enhancement in the microscope probe accurately predicts its imaging.

Chemistry↗
DOE OSTI2026

Revisiting the Anisotropic Complex Refractive Indices of Sodium Nitrate for Interpretation of the Reflectance Spectrum of Pressed Pellets

Reflectance spectroscopy is notoriously confounding in that the measured spectral response is highly dependent upon the morphology of the sample. Fortunately, all such perturbations are neatly encoded by the complex refractive index of the sample. Herein, we seek to quantitatively model the measured infrared reflectance spectrum of a specularly flat pressed pellet sample of the birefringent compound, sodium nitrate. Single crystals of sodium nitrate were synthesized via a slow evaporation process and spectroscopically analyzed using polarization-dependent infrared single-angle reflectance spectroscopy. The anisotropic complex refractive index was measured from 7500 to 300 cm-1 (1.33 to 33.33 µm). The deduced anisotropic optical constants were found to be consistent with those previously reported. Once measured and validated, the optical constants were applied to model the pressed pellet reflectance spectrum. It was evident that an average of the anisotropic refractive indices was insufficient to account for the measured pellet reflectance. In order to account for contributions of all possible microcrystalline orientations within the pellet, the Python package PYELLI was used to calculate a basis set of orientation-dependent reflection spectra spanning the distinct ? and ? Euler rotations of the uniaxial crystal. When the population of orientations was allowed to vary freely in a spectral fit analysis, the fit-deduced orientations were tightly clustered along f = 45º, hinting at residual anisotropy in the pressed pellet sample. Conversely, an equally valid spectral fit (with marginally worse fit metric) was obtained when the population was constrained to an isotropic distribution of orientations. Subsequent non-zero cross-polarization reflectance measurements likewise suggested anisotropy in the pellet. However, both grazing incidence wide-angle x-ray scattering and scanning electron microscopy measurements revealed that the microcrystal orientations at the surface of the pressed pellet sample were isotropically distributed (and that the average crystallite size was larger than ?/10). Application of the measured complex refractive indices for modeling the reflectance spectrum of the pressed pellet, and rectification of these seemingly contradictory observations will be discussed.

Wilhelm, Michael J.↗
DOE OSTI2025

Investigation of Uranyl Perchlorate Anion Complexes in the Gas Phase via Infrared Multiphoton Dissociation and Collision‐Induced Dissociation

The infrared multiphoton dissociation spectrum of the gas-phase uranyl perchlorate anion ([UO 2 (ClO 4 ) 3 ] − ) was measured. Here, the asymmetric uranyl stretch lies somewhere between 930 and 1030 cm −1 , though it could not be deconvoluted from a closely located perchlorate stretching mode. The experimentally measured spectrum was in good agreement with spectra calculated using density functional theory with the B3LYP and TPSSh functionals and Grimme's D3 dispersion corrections with Becke–Johnson damping. The calculations suggest that the asymmetric uranyl stretch lies in the range of 970–980 cm −1 , about 20–30 cm −1 higher than for the analogous uranyl trinitrato complex and consistent with perchlorate as a weaker ligand than nitrate. Like the uranyl trinitrato anion, fragmentation of [UO 2 (ClO 4 ) 3 ] − by collision-induced dissociation resulted in loss of a ClO 3 • radical to form [UO 3 (ClO 4 ) 2 ] − . Infrared multiphoton dissociation measurements of [UO 3 (ClO 4 ) 2 ] − indicate that the structure of the product ion has an O − ligand bound to the uranyl in a T-arrangement and two perchlorate ligands, matching the findings from uranyl nitrato complexes. The uranyl stretch in this complex was slightly separated from the perchlorate modes and was measured at 906 cm −1 , slightly higher than for the analogous nitrate complex, again consistent with perchlorate as a weaker ligand than nitrate in the gas phase.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗