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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

B‐MWW Zeolite: The Case Against Single‐Site Catalysis

Abstract Boron‐containing materials have recently been identified as highly selective catalysts for the oxidative dehydrogenation (ODH) of alkanes to olefins. It has previously been demonstrated by several spectroscopic characterization techniques that the surface of these boron‐containing ODH catalysts oxidize and hydrolyze under reaction conditions, forming an amorphous B 2 (OH) x O (3− x /2) ( x= 0–6) layer. Yet, the precise nature of the active site(s) remains elusive. In this Communication, we provide a detailed characterization of zeolite MCM‐22 isomorphously substituted with boron (B‐MWW). Using 11 B solid‐state NMR spectroscopy, we show that the majority of boron species in B‐MWW exist as isolated BO 3 units, fully incorporated into the zeolite framework. However, this material shows no catalytic activity for ODH of propane to propene. The catalytic inactivity of B‐MWW for ODH of propane falsifies the hypothesis that site‐isolated BO 3 units are the active site in boron‐based catalysts. This observation is at odds with other traditionally studied catalysts like vanadium‐based catalysts and provides an important piece of the mechanistic puzzle.

Altvater, Natalie R.↗
DOE OSTI2024

Calibrating cryogenic temperature of TEM specimens using EELS

Cryogenic Scanning/Transmission Electron Microscopy has been established as a leading method to image sensitive biological samples and is now becoming a powerful tool to understand materials' behavior at low temperatures. However, achieving precise local temperature calibration at low temperatures remains a challenge, which is especially crucial for studying phase transitions and emergent physical properties in quantum materials. In this study, we employ electron energy loss spectroscopy (EELS) to measure local cryogenic specimen temperatures. Here we use the temperature-dependent characteristics of aluminum's bulk plasmon peak in EEL spectra, which shifts due to changes in electron density caused by thermal expansion and contraction. We successfully demonstrate the versatility of this method by calibrating different liquid nitrogen cooling holders in various microscopes, regardless of whether a monochromated or non-monochromated electron beam is used. Temperature discrepancies between the actual temperature and the setpoint temperatures are identified across a range from room temperature to 100 K. This work demonstrates the importance of temperature calibrations at intermediate temperatures and presents a straightforward, robust method for calibrating local temperatures of cryogenically-cooled specimens in electron microscopes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Evolution of Electronic Properties of Graphene Nanoribbons with Progressive Carving: From Straight to Porous to Chevron Ribbons

Graphene nanoribbons (GNRs) are highly versatile materials due to their unique electronic, magnetic, and optical properties, which can be precisely tuned by controlling their width, edge structure, and topology. Here, we report the on-surface synthesis and characterization of a straight N = 15 armchair GNR with periodic annulene nanopores (15-pGNR). It serves as a structural link between two well-established GNRs: the pristine N = 15 armchair GNR without pores (15-AGNR) and the chevron GNR (cGNR). With the addition of the 15-pGNR reported in this study, these three GNRs form a rare experimentally accessible series of ribbons, in which the evolution of electronic properties can be tracked upon progressive carving of a basic 15-AGNR: first, by creating periodic nanopores to form 15-pGNR and then by extending the pore area and producing meandering cGNR. We have designed a molecular precursor for the 15-pGNR and grown the nanoribbons on single-crystal gold substrates by on-surface synthesis in ultra-high vacuum (UHV) conditions. The atomically precise structure of 15-pGNR was confirmed by scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM). The band gap of 15-pGNR was studied by scanning tunneling spectroscopy (STS) and dI/dV mapping, and the occupied electronic levels were investigated by angle-resolved photoemission spectroscopy (ARPES). A theoretical and experimental comparison of 15-pGNRs, 15-AGNRs, and cGNRs demonstrates that the introduction of periodic nanopores into 15-AGNR leads to a more than 2-fold increase in its band gap. In contrast, the band gaps of 15-pGNR and cGNR differ only by about 15%. Such band gap increase can be qualitatively understood to arise from two combined effects, the periodic perforation of the graphene lattice and the confinement effect induced by the GNR width.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Mean Inner Potential of Liquid Water

Improving our experimental and theoretical knowledge of electric potentials at liquid-solid boundaries is essential to achieve a deeper understanding of the driving forces behind interfacial processes. Electron holography has proved successful in probing solid-solid interfaces but requires knowledge of the materials’ mean inner potential (MIP, V0), which is a fundamental bulk material property. Combining off-axis electron holography with liquid phase transmission electron microscopy (LPTEM), we provide the first quantitative MIP determination of liquid water V0=+4.48±0.19 V. This value is larger than most theoretical predictions, and to explain the disagreement we assess the dominant factors needed in quantum simulations of liquid water. A precise MIP lays the foundations for nanoscale holographic potential measurements in liquids and provides a benchmark to improve quantum mechanical descriptions of aqueous systems and their interfaces in e.g. electrochemistry, solvation processes and spectroscopy.

Yesibolati, Murat N.↗
DOE OSTI2020

A Survey for New Stars and Brown Dwarfs in the Ophiuchus Star-forming Complex

We have performed a survey for new members of the Ophiuchus cloud complex using high-precision astrometry from the second data release of Gaia, proper motions measured with multi-epoch images from the Spitzer Space Telescope, and color–magnitude diagrams constructed with photometry from various sources. Through spectroscopy of candidates selected with those data, we have identified 155 new young stars. Based on available measurements of kinematics, we classify 102, 47, and 6 of those stars as members of Ophiuchus, Upper Sco, and other populations in Sco–Cen, respectively. We have also assessed the membership of all other stars in the vicinity of Ophiuchus that have spectroscopic evidence of youth from previous studies, arriving at a catalog of 373 adopted members of the cloud complex. For those adopted members, we have compiled mid-infrared photometry from Spitzer and the Wide-field Infrared Survey Explorer and have used mid-infrared colors to identify and classify circumstellar disks. We find that 210 of the members show evidence of disks, including 48 disks that are in advanced stages of evolution. Finally, we have estimated the relative median ages of the populations near the Ophiuchus clouds and the surrounding Upper Sco association using absolute K-band magnitudes (M {sub K}) based on Gaia parallaxes. If we adopt an age 10 Myr for Upper Sco, then the relative values of M {sub K} imply median ages of ∼2 Myr for L1689 and embedded stars in L1688, 3–4 Myr for low-extinction stars near L1688, and ∼6 Myr for the group containing ρ Oph.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

Long-Term Trends in the Concentrations of SF6, CHClF2, and COF2 in the Lower Stratosphere from Analysis of High-Resolution Infrared Solar Occultation Spectra

Long-term trends in the concentrations of SF6, CHClF2 (CFC-22), and COF2 in the lower stratosphere have been derived from analysis of ca. 1980 and more recent infrared solar occultation spectra recorded near 32 deg N latitude at approx. 0.02/ cm resolution. Consistent sets of line parameters and spectral calibration methods have been used in the retrievals to minimize systematic error effects. Quoted error limits are 1 sigma estimated precisions. The SF6 and CHClF2 results are based on spectra recorded by balloon-borne interferometers in March 1981 and June 1988 and a comparison of these results with the Atmospheric Trace Molecule Spectroscopy (ATMOS) Experiment/Spacelab 3 measurements obtained in May 1985 near 30 deg N latitude. In the 13-18 km altitude range the mean measured SF6 mixing ratio in parts per trillion by volume (pptv) increased from 1.17 +/- 0.21 in March 1981 to 2.02 +/- 0.20 pptv in June 1988, and the CHClF2 mixing ratio below 15 km altitude increased from 51 +/- 8 pptv in March 1981 to 102 +/- 10 pptv in June 1988. The CHClF2 retrievals used new empirical CHClF2 line parameters derived from 0.03/cm resolution laboratory spectra recorded at six temperatures between 203 and 293 K; the derived mixing ratios are approx. 30% higher than obtained with earlier sets of line parameters, thereby removing a large discrepancy noted previously between IR and in situ measurements of CHClF2. Assuming an exponential growth model for fitting the trends, SF6 and CHClF2 mean increase rates of 7.4% +/- 1.9% and 9.4% +/- 1.3% /year, are obtained, respectively, which correspond to cumulative increases by factors of approx. 1.7 and -2.0 in the concentrations of these gases over the 7.2-year measurement period. Analysis of spectra recorded in October 1979 and April 1989 yields COF2 volume mixing ratios that are respectively 0.44 +/- 0.17 and 1.21 +/- 0.24 times the ATMOS/Spacelab 3 values, from which an average COF2 increase rate of 10.3 +/- 1.8%/ year over this time period has been estimated. The present results are compared with previously reported observations and trends and with one-dimensional model calculations. The model calculated trends are in reasonably good agreement with the observations.

Rinsland, C. P.↗
NASA NTRS2011

Mercury-Cadmium-Telluride Focal Plane Array Performance Under Non-Standard Operating Conditions

This paper highlights a new technique that allows the Teledyne Scientific & Imaging LLC TCM6604A Mercury-Cadmium-Telluride (MCT) Focal Plane Array (FPA) to operate at room temperature. The Teledyne MCT FPA has been a standard in Imaging Spectroscopy since its creation in the 1980's. This FPA has been used in applications ranging from space instruments such as CRISM, M3 and ARTEMIS to airborne instruments such as MaRS and the Next Generation AVIRIS Instruments1. Precise focal plane alignment is always a challenge for such instruments. The current FPA alignment process results in multiple cold cycles requiring week-long durations, thereby increasing the risk and cost of a project. These alignment cycles are necessary because optimal alignment is approached incrementally and can only be measured with the FPA and Optics at standard operating conditions, requiring a cold instrument. Instruments using this FPA are normally cooled to temperatures below 150K for the MCT FPA to properly function. When the FPA is run at higher temperatures the dark current increases saturating the output. This paper covers the prospect of warm MCT FPA operation from a theoretical and experimental perspective. We discuss the empirical models and physical laws that govern MCT material properties and predict the optimal settings that will result in the best MCT PA performance at 300K. Theoretical results are then calculated for the proposed settings. We finally present the images and data obtained using the actual system with the warm MCT FPA settings. The paper concludes by emphasizing the strong positive correlation between the measured values and the theoretical results.

Focal Plane Array (FPA)↗
DOE OSTI2024

Optical tuning of the diamond Fermi level measured by correlated scanning probe microscopy and quantum defect spectroscopy

Quantum technologies based on quantum point defects in crystals require control over the defect charge state. Here we tune the charge state of shallow nitrogen-vacancy and silicon-vacancy centers by locally oxidizing a hydrogenated surface with moderate optical excitation and simultaneous spectral monitoring. The loss of conductivity and change in work function due to oxidation are measured in atmosphere using conductive atomic force microscopy and Kelvin probe force microscopy (KPFM). We correlate these scanning probe measurements with optical spectroscopy of the nitrogen-vacancy and silicon-vacancy centers created via implantation 15–25 nm beneath the diamond surface and annealing. The observed charge state of the defects as a function of optical exposure demonstrates that laser oxidation provides a way to precisely tune the Fermi level over a range of at least 2.00 eV. We also observe a significantly larger oxidation rate for implanted surfaces compared to unimplanted surfaces under ambient conditions. Here, combined with knowledge of the electron affinity of a surface, these results suggest KPFM is a powerful, high-spatial-resolution technique to advance surface Fermi level engineering for charge stabilization of quantum defects.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Performance Verification of the EXtreme PREcision Spectrograph

The EXtreme PREcision Spectrograph (EXPRES) is a new Doppler spectrograph designed to reach a radial-velocity measurement precision sufficient to detect Earth-like exoplanets orbiting nearby, bright stars. We report on extensive laboratory testing and on-sky observations to quantitatively assess the instrumental radial-velocity measurement precision of EXPRES, with a focused discussion of individual terms in the instrument error budget. We find that EXPRES can reach a single-measurement instrument calibration precision better than 10 cm s{sup −1}, not including photon noise from stellar observations. We also report on the performance of the various environmental, mechanical, and optical subsystems of EXPRES, assessing any contributions to radial-velocity error. For atmospheric and telescope related effects, this includes the fast tip-tilt guiding system, atmospheric dispersion compensation, and the chromatic exposure meter. For instrument calibration, this includes the laser fRequency comb (LFC), flat-field light source, CCD detector, and effects in the optical fibers. Modal noise is mitigated to a negligible level via a chaotic fiber agitator, which is especially important for wavelength calibration with the LFC. Regarding detector effects, we empirically assess the impact on the radial-velocity precision due to pixel-position nonuniformities and charge transfer inefficiency (CTI). EXPRES has begun its science survey to discover exoplanets orbiting G-dwarf and K-dwarf stars, in addition to transit spectroscopy and measurements of the Rossiter–McLaughlin effect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

QuDPy: A Python-based tool for computing ultrafast non-linear optical responses

Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have benefited multiple disciplines, including chemistry, biology, and physics. However, for the accurate interpretation of the corresponding multi-dimensional spectra, there is a need for precise quantum dynamical simulations based on model Hamiltonians. In this article, we present the initial release of our code, QuDPy (Quantum Dynamics in Python), which provides a robust numerical platform for performing quantum dynamics simulations based on model systems, including open quantum systems. Furthermore, a distinguishing feature of our approach is the ability to specify various high-order optical response pathways in the form of double-sided Feynman diagrams through a straightforward input syntax. This syntax outlines the time-ordering of ket-sided or bra-sided optical interactions acting on the time-evolving density matrix of the system. We utilize the quantum dynamics capabilities of QuTip to simulate the spectral response of complex systems, allowing us to compute virtually any $n$-th order optical response of the model system. To illustrate the utility of our approach, we provide a series of example calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Photon counting with intensified charge coupled device (ICCD) – II. Laser induced breakdown spectroscopy (LIBS) spectral measurement

This study explores the application of photon counting (PC) to enhance the resolution of spectra acquired by an intensified charge-coupled device (ICCD) detector, with a focus on analytical atomic emission spectrometry using laser-induced breakdown spectroscopy (LIBS) as a use-case example. It demonstrates that, for spectra obtained with the same spectrometer–ICCD system, PC provides higher spectral resolution compared to conventional analog detector readout. This enhancement is particularly evident in the line wings of spectral peaks, facilitating better discrimination of isotopic peaks in the measured spectra. Although PC does not improve the resolution of an optical spectrometer directly, it rectifies the resolution lost caused by signal spreading in conventional ICCD analog measurement. However, similar to other counting techniques, excessive photons compromise detector linearity due to signal pileup. A correction model is proposed to mitigate the pileup effect, resulting in improved linearity and dynamic range in PC measurements. Additionally, the study reveals unexpected periodic structures in the flatfield image of the ICCD, which cause non-uniform detector gain in conventional analog as well as PC measurement modes and must be addressed for high-precision measurements.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Direct uranium enrichment assay in gaseous uranium hexafluoride with laser induced breakdown spectroscopy

A set of eleven U atomic emission lines, between 421.099 and 421.460 nm, were characterized for direct enrichment assay of gaseous UF 6 samples with laser induced breakdown spectroscopy (LIBS). Several iterative, multivariate nonlinear spectral-fitting algorithms were evaluated for their efficacies to extract the enrichment information from the measured LIBS spectra. Furthermore, wavelength-dependent weight factors, which take into consideration of the spectral-line position in the fitting model, the determined isotopic ratio, and the isotopic shift of the emission line, are essential for the spectral-fitting model to function adequately. The analytical accuracies and precision were typically within 0.5% in absolute [ 235 U/( 235 U + 238 U)] ratios.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

B–MWW Zeolite: The Case Against Single–Site Catalysis

Boron-containing materials have recently been identified as highly selective catalysts for the oxidative dehydrogenation (ODH) of alkanes to olefins. It has previously been demonstrated by several spectroscopic characterization techniques that the surface of these boron-containing ODH catalysts oxidize and hydrolyze under reaction conditions, forming an amorphous B 2 (OH) x O (3–x/2) (x=0–6) layer. Yet, the precise nature of the active site(s) remains elusive. In this Communication, we provide a detailed characterization of zeolite MCM-22 isomorphously substituted with boron (B-MWW). Using 11 B solid-state NMR spectroscopy, we show that the majority of boron species in B-MWW exist as isolated BO 3 units, fully incorporated into the zeolite framework. However, this material shows no catalytic activity for ODH of propane to propene. The catalytic inactivity of B-MWW for ODH of propane falsifies the hypothesis that site-isolated BO 3 units are the active site in boron-based catalysts. Furthermore, this observation is at odds with other traditionally studied catalysts like vanadium-based catalysts and provides an important piece of the mechanistic puzzle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Exploration of crustal/mantle material for the earth and moon using reflectance spectroscopy

Near-infrared reflectance spectra have been acquired (1) for Moses Rock diatreme in SE Utah using an airborne imaging spectrometer (AIS) and (2) for small areas in and around the large lunar impact crater Copernicus using a spectrometer on earth-based telescopes. The high spectral resolution and precision of these data allow several mineral components of surface material to be identified and analyzed in a spatial context. The derived mineralogical information is used to address specific geological problems. For the terrestrial study the distribution of the measured abundance of mantle derived ultramafic microbreccia across Moses Rock dike indicates that flow stabilized into a few channels during the violent eruption. For the lunar study the variety of rock types identified in crustal material of deep-seated origin is distinct from the dominant rock types sampled from the upper lunar crust and suggests a complex crustal evolution.

Pieters, Carle M.↗
NASA NTRS2006

A Brief Summary of Some of the Laboratory Astrophysics Workshop

Our present knowledge of the molecular universe has come primarily from radio observations [ I include here millimeter and submillimeter in this rubric]. There are a number of reasons for this but the primary one is the extremely high spectral resolution. The ease of observing emission from the volume of dense molecular clouds without significant attenuation by scattering from dust has shown this to be the powerful observational tool for molecular astronomy. Finally the relative simplicity of rotational compared to vibrational or electronic spectroscopy allows carrier identification as well as facile evaluation of cloud conditions such as density and temperature. These virtues become tenuous as the astronomical observations are pushed to higher frequencies for enhanced observational sensitivity. Thus precision rest frequencies are mandatory for the search for new species. We may inquire about which new species require particular attention, and which species may be relatively safely predicted on the basis of lower frequency laboratory measurements. For a rigid rotor the three rotational constants are sufficient to completely specify the transition frequencies. The intensities require the three components of the electric dipole moment. For semirigid species, where the centrifugal distortion, may be treated at the quartic level of angular momentum (Bunker et al. 1998), up to five additional constants are required (Watson 1967). There are a number of such species of considerable interest, where laboratory measurements are adequate for astronomical searches.

Klemperer, William↗
NASA NTRS2014

The Potassium-Argon Laser Experiment (KARLE): In Situ Geochronology for Planetary Robotic Missions

Isotopic dating is an essential tool to establish an absolute chronology for geological events, including crystallization history, magmatic evolution, and alteration events. The capability for in situ geochronology will open up the ability for geochronology to be accomplished as part of lander or rover complement, on multiple samples rather than just those returned. An in situ geochronology package can also complement sample return missions by identifying the most interesting rocks to cache or return to Earth. The K-Ar Laser Experiment (KArLE) brings together a novel combination of several flight-proven components to provide precise measurements of potassium (K) and argon (Ar) that will enable accurate isochron dating of planetary rocks. KArLE will ablate a rock sample, measure the K in the plasma state using laser-induced breakdown spectroscopy (LIBS), measure the liberated Ar using mass spectrometry (MS), and relate the two by measuring the volume of the ablated pit by optical imaging. Our work indicates that the KArLE instrument is capable of determining the age of planetary samples with sufficient accuracy to address a wide range of geochronology problems in planetary science. Additional benefits derive from the fact that each KArLE component achieves analyses useful for most planetary surface missions.

Cohen, B. A.↗
NASA NTRS2018

Intra-Pixel Response Characterization of a HgCdTe Near Infrared Detector with a Pronounced Crosshatch Pattern

The “crosshatch” pattern is a recurring “feature” of HgCdTe arrays, specifically the Teledyne HAWAII family of near infrared detectors. It is a fixed pattern of high frequency QE variations along 3 directions generally thought to be related to the crystal structure of HgCdTe. The pattern is evident in detectors used in WFC3/IR, WISE, JWST, and in candidate detectors for Euclid and WFIRST. Using undersampled point sources projected onto a HAWAII-2RG detector, we show that the pattern induces photometric variations that are not removed by a flat-field calibration, thus demonstrating that the QE variations occur on scales smaller than the 18 micron pixels. Our testbed is the Precision Projector Laboratory’s astronomical scene generator, which can rapidly characterize the full detector by scanning thousands of undersampled spots. If not properly calibrated, detectors showing strong crosshatch may induce correlated errors in photometry, astrometry, spectroscopy, and shape measurements.

Smith, Roger↗