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At least 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The Characterization of Laser Ablation Patterns and a New Definition of Resolution in Matrix Assisted Laser Desorption Ionization Imaging Mass Spectrometry (MALDI-IMS)

Matrix assisted laser desorption ionization imaging mass spectrometry (MALDI-IMS) is a technique that has seen a sharp rise in both use and development. Despite this rapid adoption, there have been few thorough investigations into the actual physical mechanisms that underlie the acquisition of IMS images. We therefore set out to characterize the effect of IMS laser ablation patterns on the surface of a sample. We also concluded that the governing factors that control spatial resolution have not been correctly defined and therefore propose a new definition of resolution. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Ion Mobility Spectrometry - High Resolution LTQ-Orbitrap Mass Spectrometry for Analysis of Homemade Explosives

The detailed chemical characterization of homemade explosives (HMEs) and other chemicals that can mimic or mask the presence of explosives is important for understanding and improving the performance of commercial instrumentation used for explosive detection. To that end, an atmospheric-pressure drift tube ion mobility spectrometry (IMS) instrument has been successfully coupled to a commercial tandem mass spectrometry (MS) system. The tandem MS system is comprised of a linear ion trap and a high resolution Orbitrap analyzer. This IMS-MS combination allows extensive characterization of threat chemical compounds, including HMEs, and complex real-world background chemicals that can interfere with detection. Here, the composition of ion species originating from a specific HME, erythritol tetranitrate, has been elucidated using accurate mass measurements, isotopic ratios, and tandem MS. Gated IMS-MS and high-resolution MS have been used to identify minor impurities that can be indicative of the HME source and/or synthesis route. Comparison between data obtained on the IMS/MS system and on commercial stand-alone IMS instruments used as explosive trace detectors (ETDs) has also been performed. Such analysis allows better signature assignments of threat compounds, modified detection algorithms, and improved overall ETD performance. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

A W-Geometry Ortho-TOF MS with High Resolution and Up to 100% Duty Cycle for MS/MS

Orthogonal injection time-of-flight (orthoTOF) mass spectrometry (MS) is the most prevalent form of TOFMS, owing to its greater control over incoming ion energy, the ability to correct for aberrations in incoming ion velocity and position, and its ability to provide an entire mass spectrum within a single scan. However, the duty cycle of orthoTOFMS is low compared with scanning analyzers, which can have 100% duty cycle when measuring a single type of ion. Typical duty cycles for orthoTOFMS range from 1% to 30%, depending on instrument geometry. Generally, as instrument resolution increases, duty cycle decreases. Additionally, the greatest duty cycle is achieved for the highest m/z ion recorded in the spectrum, and decreases for all other ions as a function of m/z. In a prior publication [Loboda, A.V.; Chernushevich, I.V. J. Am. Soc. Mass Spectrom. 20, 1342–1348 (20)], a novel trapping/release method for restoring the duty cycle of a V-geometry orthoTOFMS to near 100% (referred to as “Zeno pulsing”) was presented. Here, we apply that method to a W-TOF geometry analyzer with analog detection. Across a m/z range of 100–2000, sensitivity gains of ~5–20 are observed, for total ion currents approaching ~10{sup 7} ions·s{sup −1}. Zeno pulsing, or similar strategies for restoring duty cycle, will continue to be important as instrument resolution in orthoTOFMS is increased through the use of ion mirrors. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

High Resolution Electron Microscopy Of Dislocation Ribbons In A CMSX-4 Superalloy single crystal

High-resolution scanning transmission electron microscopy (HR STEM) has been used to study the structure of dislocations in single crystal superalloy samples that have been subjected to conditions that favour the primary creep regime. The study has revealed the detailed structure of extended a 2 h112i dislocations as they shear the 0 precipitates during creep. These dislocations dissociate in a manner that is consistent with the PFMD predictions made and also suggests the importance of the reordering process during their movement. The shearing done by the ah112i dislocationswas also found to distort the/ 0 interface, changing its appearance from linear to a 'saw tooth' pattern. Another important observation was the segregation of alloying element with high atomic mass to the stacking faults to reduce their energies during shear. Numerous a 2 h110i dissociated dislocations were also observed in the channels of the superalloy. The high resolution provided by the STEM imaging enables one to study the high energy faults that are usually di*cult to observe in conventional weak-beam TEM, such as CISF and CESF-1 in the 0 andthe ISF in the, and to make estimates of their energies. Key

36 MATERIALS SCIENCE↗
DOE OSTI2017

An example of interplay between Physics and Mathematics: Exact resolution of a new class of Riccati Equations

A novel recipe for exactly solving in finite terms a class of special differential Riccati equations is reported. Our procedure is entirely based on a successful resolution strategy quite recently applied to quantum dynamical time-dependent SU(2) problems. The general integral of exemplary differential Riccati equations, not previously considered in the specialized literature, is explicitly determined to illustrate both mathematical usefulness and easiness of applicability of our proposed treatment. The possibility of exploiting the general integral of a given differential Riccati equation to solve an SU(2) quantum dynamical problem, is succinctly pointed out. - Highlights: • A resolutive strategy for Liouville SU(2) dynamical problems is used to solve DREs. • A new class of exactly solvable Riccati equations is reported. • Many examples illustrate our method and provide explicit solutions of selected DREs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

High-resolution crystal structure reveals a HEPN domain at the C-terminal region of S. cerevisiae RNA endonuclease Swt1

Highlights: • Crystal structure of the C-terminal (CT) domain of Swt1 was determined at 2.3 Å. • Structure of the CT domain was identified as HEPN domain superfamily member. • Low-resolution envelope of Swt1 full-length in solution was analyzed by SAXS. • The middle and CT domains gave good fit to SAXS structural model. - Abstract: Swt1 is an RNA endonuclease that plays an important role in quality control of nuclear messenger ribonucleoprotein particles (mRNPs) in eukaryotes; however, its structural details remain to be elucidated. Here, we report the crystal structure of the C-terminal (CT) domain of Swt1 from Saccharomyces cerevisiae, which shares common characteristics of higher eukaryotes and prokaryotes nucleotide binding (HEPN) domain superfamily. To study in detail the full-length protein structure, we analyzed the low-resolution architecture of Swt1 in solution using small angle X-ray scattering (SAXS) method. Both the CT domain and middle domain exhibited a good fit upon superimposing onto the molecular envelope of Swt1. Our study provides the necessary structural information for detailed analysis of the functional role of Swt1, and its importance in the process of nuclear mRNP surveillance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

A generalized multi-resolution expansion for uncertainty propagation with application to cardiovascular modeling

Computational models are used in a variety of fields to improve our understanding of complex physical phenomena. Recently, the realism of model predictions has been greatly enhanced by transitioning from deterministic to stochastic frameworks, where the effects of the intrinsic variability in parameters, loads, constitutive properties, model geometry and other quantities can be more naturally included. A general stochastic system may be characterized by a large number of arbitrarily distributed and correlated random inputs, and a limited support response with sharp gradients or event discontinuities. This motivates continued research into novel adaptive algorithms for uncertainty propagation, particularly those handling high dimensional, arbitrarily distributed random inputs and non-smooth stochastic responses. Here, we generalize a previously proposed multi-resolution approach to uncertainty propagation to develop a method that improves computational efficiency, can handle arbitrarily distributed random inputs and non-smooth stochastic responses, and naturally facilitates adaptivity, i.e., the expansion coefficients encode information on solution refinement. Our approach relies on partitioning the stochastic space into elements that are subdivided along a single dimension, or, in other words, progressive refinements exhibiting a binary tree representation. We also show how these binary refinements are particularly effective in avoiding the exponential increase in the multi-resolution basis cardinality and significantly reduce the regression complexity for moderate to high dimensional random inputs. The performance of the approach is demonstrated through previously proposed uncertainty propagation benchmarks and stochastic multi-scale finite element simulations in cardiovascular flow.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Mesh-based super-resolution of fluid flows with multiscale graph neural networks

A graph neural network (GNN) approach is introduced in this work which enables mesh-based three-dimensional super-resolution of fluid flows. In this framework, the GNN is designed to operate not on the full mesh-based field at once, but on localized meshes of elements (or cells) directly. To facilitate mesh-based GNN representations in a manner similar to spectral (or finite) element discretizations, a baseline GNN layer (termed a message passing layer, which updates local node properties) is modified to account for synchronization of coincident graph nodes, rendering compatibility with commonly used element-based mesh connectivities. Furthermore, the architecture is multiscale in nature, and is comprised of a combination of coarse-scale and fine-scale message passing layer sequences (termed processors) separated by a graph unpooling layer. The coarse-scale processor embeds a query element (alongside a set number of neighboring coarse elements) into a single latent graph representation using coarse-scale synchronized message passing over the element neighborhood, and the fine-scale processor leverages additional message passing operations on this latent graph to correct for interpolation errors. Demonstration studies are performed using hexahedral mesh-based data from Taylor–Green Vortex and backward-facing step flow simulations at Reynolds numbers of 1600 and 3200. Through analysis of both global and local errors, the results ultimately show how the GNN is able to produce accurate super-resolved fields compared to targets in both coarse-scale and multiscale model configurations. Reconstruction errors for fixed architectures were found to increase in proportion to the Reynolds number. Geometry extrapolation studies on a separate cavity flow configuration show promising cross-mesh capabilities of the super-resolution strategy.

Backward-facing step↗
DOE OSTI2013

Large High Resolution Displays for Co-Located Collaborative Sensemaking: Display Usage and Territoriality

Large, high-resolution vertical displays carry the potential to increase the accuracy of collaborative sensemaking, given correctly designed visual analytics tools. From an exploratory user study using a fictional textual intelligence analysis task, we investigated how users interact with the display to construct spatial schemas and externalize information, as well as how they establish shared and private territories. We investigated the space management strategies of users partitioned by type of tool philosophy followed (visualization- or text-centric). We classified the types of territorial behavior exhibited in terms of how the users interacted with information on the display (integrated or independent workspaces). Next, we examined how territorial behavior impacted the common ground between the pairs of users. Finally, we offer design suggestions for building future co-located collaborative visual analytics tools specifically for use on large, high-resolution vertical displays.

co-located collaborative sensemaking↗
DOE OSTI2016

Mapping ephemeral stream networks in desert environments using very-high-spatial-resolution multispectral remote sensing

In this paper, understanding the spatial patterns of ephemeral streams is crucial for understanding how hydrologic processes influence the abundance and distribution of wildlife habitats in desert regions. Available methods for mapping ephemeral streams at the watershed scale typically underestimate the size of channel networks. Although remote sensing is an effective means of collecting data and obtaining information on large, inaccessible areas, conventional techniques for extracting channel features are not sufficient in regions that have small topographic gradients and subtle target-background spectral contrast. By using very high resolution multispectral imagery, we developed a new algorithm that applies landscape information to map ephemeral channels in desert regions of the Southwestern United States where utility-scale solar energy development is occurring. Knowledge about landscape features and structures was integrated into the algorithm using a series of spectral transformation and spatial statistical operations to integrate information about landscape features and structures. The algorithm extracted ephemeral stream channels at a local scale, with the result that approximately 900% more ephemeral streams was identified than what were identified by using the U.S. Geological Survey’s National Hydrography Dataset. The accuracy of the algorithm in detecting channel areas was as high as 92%, and its accuracy in delineating channel center lines was 91% when compared to a subset of channel networks that were digitized by using the very high resolution imagery. Although the algorithm captured stream channels in desert landscapes across various channel sizes and forms, it often underestimated stream headwaters and channels obscured by bright soils and sparse vegetation. While further improvement is warranted, the algorithm provides an effective means of obtaining detailed information about ephemeral streams, and it could make a significant contribution toward improving the hydrological modelling of desert environments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Subcell resolution in simplex stochastic collocation for spatial discontinuities

Subcell resolution has been used in the Finite Volume Method (FVM) to obtain accurate approximations of discontinuities in the physical space. Stochastic methods are usually based on local adaptivity for resolving discontinuities in the stochastic dimensions. However, the adaptive refinement in the probability space is ineffective in the non-intrusive uncertainty quantification framework, if the stochastic discontinuity is caused by a discontinuity in the physical space with a random location. The dependence of the discontinuity location in the probability space on the spatial coordinates then results in a staircase approximation of the statistics, which leads to first-order error convergence and an underprediction of the maximum standard deviation. To avoid these problems, we introduce subcell resolution into the Simplex Stochastic Collocation (SSC) method for obtaining a truly discontinuous representation of random spatial discontinuities in the interior of the cells discretizing the probability space. The presented SSC–SR method is based on resolving the discontinuity location in the probability space explicitly as function of the spatial coordinates and extending the stochastic response surface approximations up to the predicted discontinuity location. The applications to a linear advection problem, the inviscid Burgers’ equation, a shock tube problem, and the transonic flow over the RAE 2822 airfoil show that SSC–SR resolves random spatial discontinuities with multiple stochastic and spatial dimensions accurately using a minimal number of samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Fluid simulations with atomistic resolution: a hybrid multiscale method with field-wise coupling

We present a new hybrid method for simulating dense fluid systems that exhibit multiscale behaviour, in particular, systems in which a Navier–Stokes model may not be valid in parts of the computational domain. We apply molecular dynamics as a local microscopic refinement for correcting the Navier–Stokes constitutive approximation in the bulk of the domain, as well as providing a direct measurement of velocity slip at bounding surfaces. Our hybrid approach differs from existing techniques, such as the heterogeneous multiscale method (HMM), in some fundamental respects. In our method, the individual molecular solvers, which provide information to the macro model, are not coupled with the continuum grid at nodes (i.e. point-wise coupling), instead coupling occurs over distributed heterogeneous fields (here referred to as field-wise coupling). This affords two major advantages. Whereas point-wise coupled HMM is limited to regions of flow that are highly scale-separated in all spatial directions (i.e. where the state of non-equilibrium in the fluid can be adequately described by a single strain tensor and temperature gradient vector), our field-wise coupled HMM has no such limitations and so can be applied to flows with arbitrarily-varying degrees of scale separation (e.g. flow from a large reservoir into a nano-channel). The second major advantage is that the position of molecular elements does not need to be collocated with nodes of the continuum grid, which means that the resolution of the microscopic correction can be adjusted independently of the resolution of the continuum model. This in turn means the computational cost and accuracy of the molecular correction can be independently controlled and optimised. The macroscopic constraints on the individual molecular solvers are artificial body-force distributions, used in conjunction with standard periodicity. We test our hybrid method on the Poiseuille flow problem for both Newtonian (Lennard-Jones) and non-Newtonian (FENE) fluids. The multiscale results are validated with expensive full-scale molecular dynamics simulations of the same case. Very close agreement is obtained for all cases, with as few as two micro elements required to accurately capture both the Newtonian and non-Newtonian flowfields. Our multiscale method converges very quickly (within 3–4 iterations) and is an order of magnitude more computationally efficient than the full-scale simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Thermodynamical effects and high resolution methods for compressible fluid flows

One of the fundamental differences of compressible fluid flows from incompressible fluid flows is the involvement of thermodynamics. This difference should be manifested in the design of numerical schemes. Unfortunately, the role of entropy, expressing irreversibility, is often neglected even though the entropy inequality, as a conceptual derivative, is verified for some first order schemes. In this paper, we refine the GRP solver to illustrate how the thermodynamical variation is integrated into the design of high resolution methods for compressible fluid flows and demonstrate numerically the importance of thermodynamic effects in the resolution of strong waves. As a by-product, we show that the GRP solver works for generic equations of state, and is independent of technical arguments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Identification of sub-grains and low angle boundaries beyond the angular resolution of EBSD maps

A new method called ALGrId (Anti-Leak GRain IDentification) is proposed for the detection of sub-grains beyond the relative angular resolution of Electron Backscatter Diffraction maps. It does not use any additional information such as Kikuchi Pattern Quality map nor need data filtering. It uses a modified Dijkstra algorithm which seeks the continuous set of boundaries having the highest average disorientation angle. - Highlights: • ALGrId is a new method to identify sub-grains and low angle boundaries in EBSD maps. • Unlike classical methods, ALGrId works even beyond the relative angular resolution. • If the orientation noise peaks at 0.7°, ALGrid detects 0.4°-boundaries correctly. • In the same example, the classical algorithm identifies 1.1°-boundaries only.

36 MATERIALS SCIENCE↗
DOE OSTI2015

High-resolution chemical analysis by STEM-EELS of nanosized oxide particles in a mechanically-alloyed FeCrAl intermetallic

The chemical composition of nanosized oxides has been analysed in a mechanically-alloyed (MA) iron–chromium–aluminium intermetallic containing yttria additions using an aberration-corrected, high-resolution scanning transmission electron microscope (STEM). The oxide particles are seen to contain yttrium and oxygen only, but very little of the matrix metallic elements, while the matrix in the immediate vicinity shows a very low iron content. Possible reasons for the change of matrix composition outside the particle-matrix interface are discussed. - Highlights: • High-resolution chemical analysis of oxide particles was performed using STEM-EELS. • Oxide particles contain Y and O but essentially no elements from the Fe–Cr–Al matrix. • The matrix immediately outside the particles appears to be depleted in Fe. • Diffusion of Y during particle growth possibly transports vacancies to the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

High-resolution neutron diffraction study of microstructural changes in nanocrystalline ball-milled niobium carbide NbC{sub 0.93}

High resolution neutron diffraction was applied for elucidating of the microstructural evolution of nanocrystalline niobium carbide NbC{sub 0.93} powders subjected to high-energy ball milling. The diffraction patterns were collected with the high resolution Fourier diffractometer HRFD by using the reverse time-of-flight (RTOF) mode of data acquisition. The traditional single diffraction line analysis, the Rietveld method and more advanced Whole Powder Pattern Modeling technique were applied for the data analysis. The comparison of these techniques was performed. It is established that short-time milling produces a non-uniform powder, in which two distinct fractions with differing microstructure can be identified. Part of the material is in fact milled efficiently, with a reduction in grain size, an increase in the quantity of defects, and a corresponding tendency to decarburize reaching a composition NbC{sub 0.80} after 15 h of milling. The rest of the powder is less efficiently processed and preserves its composition and lower defect content. Larger milling times should have homogenized the system by increasing the efficiently milled fraction, but the material is unable to reach a uniform and homogeneous state. It is definitely shown that RTOF neutron diffraction patterns can provide the very accurate data for microstructure analysis of nanocrystalline powders. - Highlights: • The NbC{sub 0.93} powder was processed by high-energy ball milling. • The microstrain and dislocation density increase with milling time increase. • The corresponding decrease in crystallite size with milling time was observed. • The material exhibits the presence of two fractions after ball milling. • The RTOF neutron diffraction data are suitable for accurate microstructure analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Enabling high resolution strain mapping in zirconium alloys

Highlights: • Optimisation of speckle patterns suitable for high resolution digital image correlation in a zirconium alloy • Evidence of distinct strain patterning at the macro and micro scale • Analysis of strain heterogeneity in a neighbouring low and high strain band • Paved the way for future studies on strain localization in zirconium alloys subjected to hydriding and irradiation damage - Abstract: High Resolution Digital Image Correlation (HRDIC) has been established recently as a novel displacement mapping technique during mechanical loading experiments to quantify strain localisation down to the level of individual slip traces. This is achieved by the creation of a nano-scale gold pattern naturally formed during remodelling of a thin gold layer that was sputtered onto the region of interest. To date, the gold remodelling is carried out in a water vapourisation environment, which excludes the technique to be applied to materials that readily form noticeable oxide layers in such environments. The current paper describes a recently developed gold remodelling technique using a styrene-argon environment at substantially lower temperatures than the water-vapour based technique. The material used in the present work is a zirconium alloy where we first demonstrate the problem of oxide formation during remodelling in water vapour and the benefit of the modified remodelling procedure. The error associated with the spatial drift was assessed for different interrogation window sizes followed by detailed analysis of the subsequent strain maps produced using the styrene remodelled patterns after tensile deformation to nominal applied strains of ~3.5% and ~7.0%. The level of detail captured demonstrate the suitability of styrene-argon-based remodelling for materials like Zr alloys with the strain maps showing clear strain patterning on both a transgranular and single grain scale with the possibility of quantifying strain across a single slip trace.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uranium measurements in the field using high-resolution cadmium zinc telluride detectors

A new generation of cadmium zinc telluride (CZT) detectors has become available and is being evaluated by the International Atomic Energy Agency (IAEA) for safeguards verifications in the field. The new CZT detector, model M400, is a room temperature spectrometer manufactured by H3D, Inc. The M400 demonstrates superior energy resolution, effective isotope identification capabilities, and convenient usability features when tested in a controlled laboratory environment. These characteristics define the M400 as a potential platform for IAEA field detection applications, which could become suitable for nuclear material characterization (e.g., enrichment verification) and nuclear safeguards missions. The capabilities of gamma spectrometry codes including Fixed energy, Response function Analysis with Multiple efficiencies (FRAM) from Los Alamos National Laboratory, CZT for Uranium (CZTU) from Lawrence Livermore National Laboratory, and Gamma Detector Response and Analysis Software (GADRAS) from Sandia National Laboratories were adapted for M400 spectra, and the performance of the codes has been validated. This was reported in a prior work. To further validate the performance of the high-energy resolution CZT detector and the isotopic analysis codes, a field measurement campaign consisting of uranium hexafluoride (UF 6 ) cylinder measurements was conducted at a fuel fabrication facility. A total of 34 Type 30B cylinders containing UF6 were measured using three different M400 CZT detectors. Each detector was outfitted with a custom rectangular collimator and shield made out T-Flex®, a tungsten-impregnated polymer. Measurements were performed at three different locations of the cylinder, ensuring that the measurement geometry satisfied the infinite thickness criterion. The spectra from the M400 CZT were analyzed using the code General Enrichment Meter (GEM). For analyzing the gamma-ray spectra from UF 6 cylinder, the GEM code is the appropriate tool since it relies only on the gamma-ray emissions from 235 U and not from other isotopes. Results from the spectral analysis were compared with the known abundance of 235 U in the cylinders, as well as with the International Target Values 2020 (ITV2020). The suitability of the different underlying techniques used by the various codes for UF 6 analysis is discussed. The challenges of measuring UF 6 contained in cylinders and mitigation strategies are highlighted.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗