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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Toward a Micro Gas Chromatograph/Mass Spectrometer (GC/MS) System

Miniature mass filters (e.g., quadrupoles, ion traps) have been the subject of several miniaturization efforts. A project is currently in progress at JPL to develop a miniaturized Gas Chromatograph/Mass Spectrometer (GC/MS) system, incorporating and/or developing miniature system components including turbomolecular pumps, scroll type roughing pump, quadrupole mass filter, gas chromatograph, precision power supply and other electronic components. The preponderance of the system elements will be fabricated using microelectromechanical systems (MEMS) techniques. The quadrupole mass filter will be fabricated using an X-ray lithography technique producing high precision, 5x5 arrays of quadrupoles with pole lengths of about 3 mm and a total volume of 27 cubic mm. The miniature scroll pump will also be fabricated using X-ray lithography producing arrays of scroll stages about 3 mm in diameter. The target detection range for the mass spectrometer is 1 to 300 atomic mass units (AMU) with are solution of 0.5 AMU. This resolution will allow isotopic characterization for geochronology, atmospheric studies and other science efforts dependant on the understanding of isotope ratios of chemical species. This paper will discuss the design approach, the current state-of-the art regarding the system components and the progress toward development of key elements. The full system is anticipated to be small enough in mass, volume and power consumption to allow in situ chemical analysis on highly miniaturized science craft for geochronology, atmospheric characterization and detection of life experiments applicable to outer planet roadmap missions.

Wiberg, D. V.↗
NASA NTRS2003

Crystallization Physics in Biomacromolecular Systems

The crystals are built of molecules of protein, nucleic acid and their complexes, like viruses, approx. 5x10(exp 3)+ 3x10(exp 6) Da in weight and 2 + 20 nm in effective diameter. This size strongly exceeds action range of molecular forces and makes a big difference with inorganic crystals. Intermolecular contacts form patches on the biomacromolecular surface. Each patch may occupy only a small percent of the whole surface and vary from polymorph to polymorph of the same protein. Thus, under different conditions (pH, solution chemistry, temperature, any area on the macromolecular surface may form a contact. The crystal Young moduli, E approx. equals 0.1 + 0.5 GPa are more than 10 times lower than that of inorganics and the biomolecules themselves. Water within biocrystals (30-70%) is unable to flow unless typical deformation time is longer than approx. 10(exp -5)s. This explains the discrepancy between light scattering and static measurements of E. Nucleation and Growth requires typically concentrations exceeding the equilibrium ones up to 100 times - because of the new size scale results in 10 - 10(exp 3) times lower kinetic coefficients than that needed for inorganic solution growth. All phenomena observed in the latter occur with protein crystallization and are even better studied by AFM. Crystals are typically facetted. Among unexpected findings of general significance are - net molecular exchange flux at kinks is much lower than that expected from supersaturation, steps with low (< approx. 10(exp -2)) kink density at steps follow Gibbs-Thomson law only at very low supersaturations, step segment growth rate may be independent of step energy. Crystal perfection is a must of biocrystallization to achieve the major goal to find 3-D atomic structure of biomacromolecules by x-ray diffraction. Poor diffraction resolution (> 3Angstrom) makes crystallization a bottleneck for structural biology. All defects typical of small molecule crystals are found in biocrystals, but the defects responsible for poor resolution are not identified. Conformational changes are one of them. Biocrystallization in microgravity reportedly results in 20% cases of better crystals. The mechanism of how lack of convection can do this is still not clear. Lower supersaturation, self-purification &om preferentially trapped homologous impurities and step bunching are viable hypotheses.

Chernov, A. A.↗
DOE OSTI2018

ANALYTICAL LABORATORY AT IDAHO NATIONAL LABORATORY COUNTING EQUIPMENT STANDARDIZATION AND QUALITY CONTROL IMPROVEMENT

The Analytical Laboratory at Idaho National Laboratory (INL) is a growing program with an emphasis on providing high quality results to customers, and an increasing focus on independent research. The Analytical Laboratory Counting Group has a number of capabilities: six gamma-ray counters, one gamma-ray sample changer, four gas flow proportional counter drawers, an auto-changing gas flow proportional counter, two liquid scintillation counters, and an alpha spectroscopy system. Other capabilities within the Analytical Laboratory include quadrupole inductively coupled plasma mass spectrometry (ICP-MS), high resolution ICP-MS, multi-collector ICP-MS, ICP atomic emission spectrometry (ICP-AES), gas mass spectrometry, thermal ionization mass spectrometry (TIMS), several glove boxes and fume hoods for sample preparation, and six interconnected hot cells for sample receipt and dissolution. In order to position the Analytical Laboratory as a world-class research institution, the Counting Group has recently begun making improvements to its analytical techniques, calibrations, standardization, and quality control procedures. A large part of this effort is to increase the level of documentation of instrument work. One project is to re-calibrate all of the gamma systems with newly purchased standards. One of the changes made in the purchase of the new standards was to lower the total activity so that the dead time of the calibration would more closely match the dead time of typical samples. Similarly, another planned project is to use new standards to re-calibration the gas flow proportional counters. Additional work has focused on testing and improving alpha spectroscopy sample preparation techniques. Plutonium separations have been tested to improve tracer recovery and to verify the separation technique in the presence of typical sample matrices. A final planned area of improvements has focused on liquid scintillation counting. One difficulty the Counting Group has encountered in liquid scintillation counting is an inflated gross alpha count relative to other analysis methods in the presence of high gross beta activity. Ideas include investigating the impact of choice of scintillation cocktail, as well as the effects of sample dilution.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Revealing the Latent Atomic World Through Data-Driven Microscopy

Many emerging technologies depend on the precise design of materials structure, chemistry, and defects. As devices shrink, manufacturing tolerances tighten, and performance envelopes improve, we must increasingly measure and manipulate materials at or near the single atom level. Here we describe how transmission electron microscopy (TEM) underpins our ability to see and direct the latent atomic world. We review a selection of our recent high-resolution TEM studies of the synthesis of oxide-based nanomaterials and their evolution in extreme environments. We then discuss powerful new artificial intelligence (AI) and machine learning (ML) approaches we have developed for rich, reproducible, and scalable experimentation. Furthermore, we conclude by discussing future developments that will enable new materials for breakthrough technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Characterizing physical, chemical, and magnetic properties at the nanoscale

Synchrotron light sources are extremely useful for the characterization of materials in many different research fields (including physics, chemistry, materials science, biology, medicine, geology, and cultural heritage). The evolution of technology, however, currently points toward the miniaturization of devices and molecular motors, as well as the creation (through atomic manipulation) of new materials. This brings an acute necessity for direct chemical imaging of materials, i.e., with the use of x-ray microscopy at the nanometer and atomic length scales.1, 2 Although a variety of new x-ray nanoprobes and x-ray microscopy techniques have been developed in recent years, the spatial resolution of direct chemical or magnetic contrast imaging techniques remains on the order of several nanometers. Invented in the 1980s, scanning tunneling microscopy (STM) allows a large range of materials to be viewed at the atomic level.3 STM also offers a finer degree of spatial resolution than almost any other image technique, but it is chemically ‘blind’ and thus cannot be used alone to directly identify chemical elements on a surface. For many years, researchers have attempted to solve this problem by combining STM with synchrotron x-ray excitations,4–7 and a new technique—known as synchrotron xray scanning tunneling microscopy (SX-STM)—has emerged. In this technique—which combines the chemical sensitivity of xrays with the high spatial resolution of STM—a monochromatic x-ray beam is used to illuminate a tip-sample junction, while the tip makes raster scans across the sample surface. A feedback system maintains a tip–sample separation that is typically less than 1nm. The goal is tomodulate the tunneling current through x-ray excitation and therewith obtain electronic and chemical contrast. It is difficult, however, to achieve real chemical contrast because of three serious issues. First, electrons excited by x-rays do not just tunnel into the tip, but can also be ejected from the sample and hit the sidewalls of the tip detector (which degrades the spatial resolution). Second, because photoejected electrons still provide a deceptive current signal in the far field, the STM feedback system can lift the tip out of the tunneling regime without being noticed. Last, themeasured tip current is always a convolution of the conventional tunnel current (which is related to the sample topography) and the x-ray-excited electrons (which carry the material’s chemical information).

36 MATERIALS SCIENCE↗
DOE OSTI2017

An experimental investigation into the reduced mobilities of lanthanide cations using high-resolution ion mobility mass spectrometry

Reduced mobilities for ground-state electronic configurations of the complete lanthanide series of cations, excluding promethium, have been measured. These values were obtained using an ion mobility mass spectrometer that utilizes a 2 m drift tube to generate high-resolution ion mobility data. In all cases, lanthanide cations were generated using pulsed-laser vaporization of either a metal rod or foil target. The mobilities of Eu+, Gd+, Yb+, and Lu+ have been previously examined and these data are also included. All other lanthanide cation mobilities, measured in He, are reported here for the first time. A discussion of the observed trends in the mobilities of the lanthanide series is also provided.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Structural origin for the local strong anisotropy in melt-spun Fe-Ga-Tb: Tetragonal nanoparticles

Soluting rare earth atoms Tb or Dy into body centered cubic (BCC) Fe-Ga through rapid cooling significantly enhances the magnetostriction due to strong localized magnetocrystalline anisotropy. Origin of the local strong anisotropy, however, awaits comprehensive microstructural investigation. In this letter, formation of tetragonal nanoparticles with c/a ∼ 0.979 has been found in the giant magnetostrictive ribbons Fe{sub 82.89}Ga{sub 16.88}Tb{sub 0.23} due to local symmetry breaking of the BCC lattice using high resolution transmission electronic microscopy. First principal calculations suggest that random replacement of Tb atoms for Fe or Ga in the ordered DO{sub 3} superlattice is beneficial in the formation of such tetragonal symmetry. Exchange couplings between the nearest Tb-Fe or Tb-Tb pairs of the tetragonal nanoparticles might generate strong localized magnetocrystalline anisotropy, leading to extraordinary magnetostriction enhancement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Detection of magnetic circular dichroism in amorphous materials utilizing a single-crystalline overlayer

Physicists are fascinated with topological defects in solid-state materials, because by breaking the translational symmetry they offer emerging properties that are not present in their parental phases. For example, edge dislocations—the 2π phase-winding topological defects—in antiferromagnetic NiO crystals can exhibit ferromagnetic behaviors. Herein, we study how these defects could give rise to exotic topological orders when they interact with a high energy electron beam. To probe this interaction, we formed a coherent electron nanobeam in a scanning transmission electron microscope and recorded the far-field transmitted patterns as the beam steps through the edge dislocation core in [001] NiO. Surprisingly, we found the amplitude patterns of the <020> Bragg disks evolve in a similar manner to the evolution of an annular solar eclipse. Using the ptychographic technique, we recovered the missing phase information in the diffraction plane and revealed the topological phase vortices in the diffracted beams. Through atomic topological defects, the wave function of electrons can be converted from plane wave to electron vortex. This approach provides a new perspective for boosting the collection efficiency of magnetic circular dichroism spectra with high spatial resolution and understanding the relationship between symmetry breaking and exotic property of individual topological defect at atomic level.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Kelvin probe force microscopy for high-resolution imaging of hydrogen in steel alloys [Poster]

Kelvin probe force microscopy (KPFM) was used to image and co-locate the presence of hydrogen in stainless steel (SS) with microstructure. Various SS samples were investigated, including forged, welded, LENS® fabricated, and pinch welded materials. KPFM images the local work function of a surface as a function of spatial position using atomic force microscopy. KPFM is capable of delivering high spatial (~10 nm) and potential (~5mV) resolution maps characterizing the microstrucure and the locally varying work function of surfaces. Hydrogen segregated at the surface of SS increases the local work function by either reducing tensile strain or by reducing the chemical potential of surface species. In a process known as hydrogen embrittlement, hydrogen segregates to and becomes trapped at extended defects (e.g. dislocations, boundaries, pores) which leads to the initiation of cracking and can result in structural failure. Hydrogen storage necessitates a proper understanding of the mechanisms of hydrogen embrittlement in SS. Developing advanced characterization techniques for hydrogen embrittlement is critical to identify long term solutions for materials exposed to hydrogen. Current techniques of observing hydrogen embrittlement involve mechanical testing, and optical microscopy with low resolution. Advance microstructural imaging techniques capable of resolving features down to the nanometer scale are needed. KPFM provides high resolution imaging for the characterization and development of SS components for hydrogen storage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Self-corrected Sensors Based On Atomic Absorption Spectroscopy For Atom Flux Measurements In Molecular Beam Epitaxy

A high sensitivity atom flux sensor based on atomic absorption spectroscopy has been designed and implemented to control electron beam evaporators and effusion cells in a molecular beam epitaxy system. Using a high-resolution spectrometer and a two-dimensional charge coupled device (CCD) detector in a double-beam configuration, we employ a non-resonant line or a resonant line with lower absorbance from the same hollow cathode lamp as the reference for nearly perfect background correction and baseline drift removal. This setup also significantly shortens the warm-up time needed compared to other sensor technologies and drastically reduces the noise coming from the surrounding environment. In addition, the high-resolution spectrometer allows the most sensitive resonant line to be isolated and used to provide excellent signal-to-noise ratio.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Direct-methods structure determination of a trypanosome RNA-editing substrate fragment with translational pseudosymmetry

Using direct methods starting from random phases, the crystal structure of a 32-base-pair RNA (675 non-H RNA atoms in the asymmetric unit) was determined using only the native diffraction data (resolution limit 1.05 Å) and the computer program SIR 2014. The almost three helical turns of the RNA in the asymmetric unit introduced partial or imperfect translational pseudosymmetry (TPS) that modulated the intensities when averaged by the l Miller indices but still escaped automated detection. Almost six times as many random phase sets had to be tested on average to reach a correct structure compared with a similar-sized RNA hairpin (27 nucleotides, 580 non-H RNA atoms) without TPS. Lastly, more sensitive methods are needed for the automated detection of partial TPS.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Towards Resolving the Atomization Process of an Idealized Fire Sprinkler with VOF Modeling

Fire suppression modeling depends on accurate characterization of the atomization processes of fire sprinklers.Numerical modeling, particularly the volume of fluid (VOF) method, has been applied to understanding the atomization behavior of an idealized sprinkler geometry consisting of a 9.5 mm inner-diameter cylindrical nozzle and a flat, 25.4 mm diameter disk with a liquid flow rate of 0.87 L/s. The simulations have been performed with an OpenFOAM based VOF solver, using the isoAdvector scheme for interfacial reconstruction. The sheet breakup distance and film thickness were calculated and compared with measurements from a previous study. A mesh refinement study identified the sensitivities in the predicted quantities to mesh resolution. This study enables furtherapplication of the model to simulation of the fully atomized spray.

Engineering↗
DOE OSTI2025

Atom Efficiency of Pd Sites for Methane Combustion: Single Atom Catalysts Versus Nanocatalysts

Methane combustion is an important reaction for energy production and methane removal from the atmosphere. This reaction highly relies on the use of noble metal Pd-based catalysts, which therefore drives the pursuit of catalysts with high atomic dispersion and activity. In this work, Pd/ceria catalysts dominated with Pd single atoms or nanosized Pd clusters (∼1 nm) are prepared and characterized by combining high-resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), in situ diffuse reflectance infrared Fourier-transform spectroscopy (DRIFTS), and Raman and X-ray absorption spectroscopy (XAS) techniques. By comparing the turnover frequencies (TOF; per every Pd atom) of Pd/ceria single atom catalysts and nanocatalysts, it is found that the atom efficiency of Pd is increased by 10 ∼30 times from single atom catalysts to nanocatalysts. For Pd single atom catalysts, although their activity can be tuned by changing the local structures, the intrinsic activity and number of active sites need to be further improved by engineering the surfaces of supports. For nanosized Pd species, despite the high TOF, the Pd atoms in the bulk structure are not directly participating in the catalytic reaction. Furthermore, this work highlights the importance of increasing the intrinsic activity of individual noble atoms, as well as the homogeneity of their local structures. For Pd/ceria systems reported in this work, our results indicate that from the application point of view, at the current stage, it is not practical to replace Pd nanocatalysts with single atom catalysts for methane combustion.

Pd↗
DOE OSTI2014

High-speed atomic force microscope based on an astigmatic detection system

High-speed atomic force microscopy (HS-AFM) enables visualizing dynamic behaviors of biological molecules under physiological conditions at a temporal resolution of 1s or shorter. A small cantilever with a high resonance frequency is crucial in increasing the scan speed. However, detecting mechanical resonances of small cantilevers is technically challenging. In this study, we constructed an atomic force microscope using a digital versatile disc (DVD) pickup head to detect cantilever deflections. In addition, a flexure-guided scanner and a sinusoidal scan method were implemented. In this work, we imaged a grating sample in air by using a regular cantilever and a small cantilever with a resonance frequency of 5.5 MHz. Poor tracking was seen at the scan rate of 50 line/s when a cantilever for regular AFM imaging was used. Using a small cantilever at the scan rate of 100 line/s revealed no significant degradation in the topographic images. The results indicate that a smaller cantilever can achieve a higher scan rate and superior force sensitivity. This work shows the potential for using a DVD pickup head in future HS-AFM technology.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Atomistic determination of the surface structure of Cu 2 O(111): experiment and theory

Cuprous oxide (Cu 2 O) is a promising catalyst for several important reactions. However, the atomic structures of defective Cu 2 O surfaces, which critically affect the catalytic properties both thermodynamically and kinetically, are not unambiguously characterized. High-resolution scanning tunneling microscopy (STM), combined with density functional theory (DFT) calculations and STM simulations, has been used to determine the atomic structure of the (111) surface of a Cu 2 O bulk crystal. The single crystal surface, processed by ultrahigh vacuum cleaning and oxygen annealing, shows a (1 × 1) periodicity in the low-energy electron diffraction pattern. The pristine (defect-free) Cu 2 O(111) surface exhibits a lattice of protrusions with hexagonal symmetry under STM, which is attributed to the dangling bonds of the coordinatively unsaturated copper (Cu U ) atoms on the surface. Two types of surface atomic defects are also identified, including the Cu U vacancy and the oxygen-vacancy-induced local surface restructuring. The electronic structure of this surface measured by $dI/dV$ spectroscopy shows an energy band gap of ~1.6–2.1 eV. Consistent with $dI/dV$ measurements, DFT calculations identified surface states within the electronic band gap arising from the Cu ions on the surface. Our results provide a clear picture of the pristine and defective Cu 2 O(111) surface structure in addition to the formation mechanism of the reconstructed surface, paving the way toward studying the site-dependent reactivity of this surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Direct nanoscale mapping of open circuit voltages at local back surface fields for PERC solar cells

The open circuit voltage (V OC) is a critical and common indicator of solar cell performance as well as degradation, for panel down to lab-scale photovoltaics. Detecting V OC at the nanoscale is much more challenging, however, due to experimental limitations on spatial resolution, voltage resolution, and/or measurement times. Accordingly, in this work an approach based on Conductive Atomic Force Microscopy is implemented to directly detect the local V OC , notably for monocrystalline Passivated Emitter Rear Contact (PERC) cells which are the most common industrial-scale solar panel technology in production worldwide. This is demonstrated with cross-sectioned monocrystalline PERC cells around the entire circumference of a poly-Aluminum-Silicide via through the rear emitter. The V OC maps reveal a local Back Surface Field extending ~2 μm into the underlying p-type Si absorber due to Al in-diffusion as designed. Such high spatial resolution methods for photovoltaic performance mapping are especially promising for directly visualizing the effects of processing parameters, as well as identifying signatures of degradation for silicon and other solar cell technologies.

14 SOLAR ENERGY↗
DOE OSTI2015

Measuring excited state lifetime of Rb atoms with pump-probe technique

A technique for measuring the excited state lifetime τ{sub ex} of optical transitions in alkali atoms is presented. It is a form of pump-probe technique based on time-resolved optical transmission through the atomic vapor cell. This technique can serve as an alternative to the traditionally used time-resolved photofluorescence methods when measuring alkali vapor cells with heavily quenched fluorescence, where the τ{sub ex} is expected to be on the order of a few nanoseconds, and the highly sensitive fluorescence detectors with sub-nanosecond temporal resolution that are required may not be available. We use this technique to measure the τ{sub ex} of Rb atoms in vapor cells with different buffer gas pressures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Structural characteristics of alkaline phosphatase from the moderately halophilic bacterium Halomonas sp. 593

In order to clarify the structural basis of the halophilic characteristics of an alkaline phosphatase derived from the moderate halophile Halomonas sp. 593 (HaAP), the tertiary structure of HaAP was determined to 2.1 Å resolution by X-ray crystallography. The structural properties of surface negative charge and core hydrophobicity were shown to be intermediate between those characteristic of halophiles and non-halophiles, and may explain the unique functional adaptation to a wide range of salt concentrations. Alkaline phosphatase (AP) from the moderate halophilic bacterium Halomonas sp. 593 (HaAP) catalyzes the hydrolysis of phosphomonoesters over a wide salt-concentration range (1–4 M NaCl). In order to clarify the structural basis of its halophilic characteristics and its wide-range adaptation to salt concentration, the tertiary structure of HaAP was determined by X-ray crystallography to 2.1 Å resolution. The unit cell of HaAP contained one dimer unit corresponding to the biological unit. The monomer structure of HaAP contains a domain comprised of an 11-stranded β-sheet core with 19 surrounding α-helices similar to those of APs from other species, and a unique ‘crown’ domain containing an extended ‘arm’ structure that participates in formation of a hydrophobic cluster at the entrance to the substrate-binding site. The HaAP structure also displays a unique distribution of negatively charged residues and hydrophobic residues in comparison to other known AP structures. AP from Vibrio sp. G15-21 (VAP; a slight halophile) has the highest similarity in sequence (70.0% identity) and structure (C{sup α} r.m.s.d. of 0.82 Å for the monomer) to HaAP. The surface of the HaAP dimer is substantially more acidic than that of the VAP dimer (144 exposed Asp/Glu residues versus 114, respectively), and thus may enable the solubility of HaAP under high-salt conditions. Conversely, the monomer unit of HaAP formed a substantially larger hydrophobic interior comprising 329 C atoms from completely buried residues, whereas that of VAP comprised 264 C atoms, which may maintain the stability of HaAP under low-salt conditions. These characteristics of HaAP may be responsible for its unique functional adaptation permitting activity over a wide range of salt concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗