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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Aluminum hydroxide, bayerite, boehmite, and gibbsite ToF-SIMS spectra in the negative ion mode. I

We report time-of-flight secondary ion mass spectrometry (ToF-SIMS) was performed for boehmite (AOH-60) and its potential products of oxidation including pseudo-boehmite (AOH-180), α- and γ-Al 2 O 3 , and α- and γ-Al(OH) 3 . Since boehmite is often incorporated on cladding materials to prevent corrosion, surface analysis techniques are performed to determine the amount of oxidation present. This ToF-SIMS spectral library is of significance because it includes boehmite and its potential oxidation products (i.e., aluminum oxide and hydroxide), which can be used to compare to spectra obtained for real-world samples containing boehmite. Furthermore, ToF-SIMS is often used as a complementary technique to x-ray photoelectron spectroscopy due to its surface sensitivity and ability to compare spectra via a multivariate analysis, therefore establishing that the molecular signatures of boehmite and relevant compounds are essential for peak identification. The SIMS spectra shown are acquired from commercially available powders, which were deposited onto a silicon wafer substrate via liquid slurry drop casting. This library of SIMS mass spectra will serve as a comparison of boehmite [γ-AlO(OH)], pseudo-boehmite [AlOOH∙nH 2 O], α- and γ-Al 2 O 3 aluminum oxide, and α- and γ-Al 2 O 3 aluminum hydroxide in the negative ion mode, which compliments those reported in the positive ion mode.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Aluminum hydroxide, bayerite, boehmite, and gibbsite ToF-SIMS spectra in the positive ion mode. II

We report time-of-flight secondary ion mass spectrometry (ToF-SIMS) was performed for boehmite (AOH-60) and its potential products of oxidation including pseudo-boehmite (AOH-180), α- and γ-Al 2 O 3 , and α- and γ-Al(OH) 3 . Since boehmite often forms on the cladding materials to prevent corrosion, surface analysis techniques are performed to determine the amount of oxidation present. This ToF-SIMS spectral library is of significance because it includes boehmite and its potential oxidation products (i.e., aluminum oxide and hydroxide), which can be used to compare to spectra obtained for real-world samples containing boehmite. Furthermore, ToF-SIMS is often used as a complementary technique to x-ray photoelectron spectroscopy (XPS) due to its surface sensitivity and ability to compare spectra via multivariate analysis, therefore establishing the molecular signatures of boehmite and relevant compounds are essential for peak identification. The SIMS spectra shown are acquired from commercially available powders, which were deposited onto a Si wafer substrate via liquid slurry drop casting. This library of SIMS mass spectra will serve as a comparison of boehmite [γ-AlO(OH)], pseudo-boehmite [AlOOH∙nH 2 O], α- and γ-Al 2 O 3 aluminum oxide, and α- and γ-Al 2 O 3 aluminum hydroxide in the positive ion mode, which compliments those reported in the negative ion mode (Part 1).

36 MATERIALS SCIENCE↗
DOE OSTI2024

PAMEC 2024 WEC-Sim Workshop

The WEC-Sim development team will host a workshop about WEC-Sim capabilities and applications during PAMEC 2024. The workshop will have two sessions: The first session is aimed for new and existing users of WEC-Sim to learn the basic purpose, use-cases, structure, and theory of WEC-Sim. In the second session, the attendees will learn about the advanced capabilities of WEC-Sim.

Grasberger, Jeffrey Thomas↗
DOE OSTI2024

HERO WEC V1.0 - WEC-Sim Model (July 2024)

**This submission supersedes submission MHKDR-483** This submission file contains the files that are needed to simulate NREL's HERO WEC (hydraulic and electric reverse osmosis wave energy converter). This requires the user to have already installed WEC-Sim. In addition to the standard toolboxes that are required to run WEC-Sim the user will also need the Simscape Fluids and Simscape Driveline packages. The zip file (HERO_V1_WECSim_2024.zip) contains the following: - HERO_HPTO_2024.slx: Simulink-based WEC Sim model of the first gen (V1.0) Hydraulic PTO (power take-off) that was designed for the HERO WEC. This model has been updated since submission #483 based on in-laboratory experimental results. - wecSimInputFile.m: Input file needed to run the model - userDefinedFunctionsMCR.m: MCR (multi condition run) script that is needed if a use wants to simulate multiple wave conditions. - geometry (folder): Includes the geometry file that is needed for visualization - hydroData (folder): Includes the required WAMIT data to run WEC-Sim -HydVisualization.mlx: Visualization script to plot simulation results (not needed to run)

16 TIDAL AND WAVE POWER↗
NASA NTRS2006

SIM-PlanetQuest: Progress Report

SIM-PlanetQuest is a NASA astrophysics mission that is implementing the National Research Counsel's recommended Astrometric Interferometry Mission (AIM) to develop the first, in-space, optical, long-baseline Michelson Stellar Interferometer for performing micro-arcsecond-level astrometry. This level of astrometric precision will enable characterization of planetary systems around nearby stars and enable a number of key investigations in astrophysics including calibration of the cosmological distance scale, stellar and galactic structure and evolution, and dark matter/energy distribution. This paper provides an update on the SIM-PlanetQuest Mission covering the results of the 2005 mission redesign and the recent completion of the last in a series of technology "gates." The SIM-PlanetQuest mission redesign was directed by NASA to recover eroded mass and power margins and to meet specific implementation cost targets. The resulting mission redesign met all redesign objectives with minimal impact to mission science performance. This paper provides the mission redesign objectives and describes the resulting mission and system design including changes in science capability. SIM-PlanetQuest also completed the last of eight major technology development gates that were established in 2001 by NASA, completing the enabling technology development. The technology development program, the last gate, and its significance to the project's flight verification and validation (V&V) approach are briefly described (covered in more detail in a separate paper at this conference). An update on project programmatic status and plans is also provided.

astrometry↗
DOE OSTI2017

Understanding the Changes to Biomass Surface Characteristics after Ammonia and Organosolv Pretreatments by Using Time-of-Flight Secondary-Ion Mass Spectrometry (TOF-SIMS)

Surface characteristic changes to poplar after ammonia and organosolv pretreatments were investigated by means of time-of-flight secondary-ion mass spectrometry (TOF-SIMS) analysis. Whereas normalized total polysaccharides and lignin contents on the surface differed from bulk chemical compositions, the surface cellulose ions detected by TOF-SIMS showed the same value trend as the cellulose content in the biomass. In addition, the lignin syringyl/guaiacyl ratio according to TOF-SIMS results showed the same trend as the ratio measured by means of NMR spectroscopic analysis, even though the ratio scales for each method were different. A similar correlation was determined between the surface cellulose and glucose release after enzymatic hydrolysis. Lastly, these results demonstrate that surface characterization using TOF-SIMS can provide important information about the effects of pretreatment on biomass properties and its hydrolysis.

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

Development and Validation of Passive Yaw in the Open-Source WEC-Sim Code

A passive yaw implementation is developed, validated, and explored for the WEC-Sim, an open-source wave energy converter modeling tool that works within MATLAB/Simulink. The Reference Model 5 (RM5) is selected for this investigation, and a WEC-Sim model of the device is modified to allow yaw motion. A boundary element method (BEM) code was used to calculate the excitation force coefficients for a range of wave headings. An algorithm was implemented in WEC-Sim to determine the equivalent wave heading from a body’s instantaneous yaw angle and interpolate the appropriate excitation coefficients to ensure the correct time-domain excitation force. This approach is able to determine excitation force for a body undergoing large yaw displacement. For the mathematically simple case of regular wave excitation, the dynamic equation was integrated numerically and found to closely approximate the results from this implementation in WEC-Sim. A case study is presented for the same device in irregular waves. In this case, computation time is increased by 32x when this interpolation is performed at every time step. To reduce this expense, a threshold yaw displacement can be set to reduce the number of interpolations performed. A threshold of 0.01° was found to increase computation time by only 22x without significantly affecting time domain results. Similar amplitude spectra for yaw force and displacements are observed for all threshold values less than 1°, for which computation time is only increased by 2.2x.

50 EE - Wind and Water Power Program - Water (EE-4↗
DOE OSTI2022

HERO WEC V1.0 - WEC-Sim Model

This zip file contains the files that are needed to simulate NREL's HERO WEC (hydraulic and electric reverse osmosis wave energy converter). This requires the user to have already installed WEC-Sim. In addition to the standard toolboxes that are required to run WEC-Sim the user will also need the Simscape Fluids and Simscape Driveline packages. In the zip file you will find the following: - HEROV1_HPTO.slx: Simulink-based WEC Sim model of the first gen (V1.0) Hydraulic PTO (power take-off) that was designed for the HERO WEC - wecSimInputFile.m: Input file needed to run the model - userDefinedFunctionsMCR.m: MCR (multi condition run) script that is needed if a use wants to simulate multiple wave conditions. - geometry (folder): Includes the geometry file that is needed for visualization - hydroData (folder): Includes the required WAMIT data to run WEC-Sim

16 TIDAL AND WAVE POWER↗
DOE OSTI2024

Laboratory Upgrade Point Absorber WEC-Sim Model with MoorDyn Moorings

This dataset includes a WEC-Sim and MoorDyn model of the Laboratory Upgrade Point Absorber (LUPA). LUPA is an open-source wave energy converter designed and tested by Oregon State University. The files provided here constitute a stable LUPA configuration with three mooring lines. This model is 1/20 scale, optimized for the O.H. Hinsdale Wave Lab at Oregon State University. This model of LUPA adds MoorDyn functionality for more accurate mooring predictions and uses a more stable, updated version of LUPA's current physical configuration. This model is for WEC-Sim Version 6.0. A recent update of WEC-Sim has changed some functionality of MoorDyn such that this model will not work with WEC-Sim Version 6.1.

16 TIDAL AND WAVE POWER↗
NASA NTRS2004

Kite: Status of the External Metrology Testbed for SIM

Kite is a system level testbed for the External Metrology system of the Space Interferometry Mission (SIM). The External Metrology System is used to track the fiducial that are located at the centers of the interferometer's siderostats. The relative changes in their positions needs to be tracked to tens of picometers in order to correct for thermal measurements, the Kite testbed was build to test both the metrology gauges and out ability to optically model the system at these levels. The Kite testbed is an over-constraint system where 6 lengths are measured, but only 5 are needed to determine the system. The agreement in the over-constrained length needs to be on the order of 140 pm for the SIM Wide-Angle observing scenario and 8 pm for the Narrow-Angle observing scenario. We demonstrate that we have met the Wide-Angle goal with our current setup. For the Narrow-Angle case, we have only reached the goal for on-axis observations. We describe the testbed improvements that have been made since our initial results, and outline the future Kite changes that will add further effects that SIM faces in order to make the testbed more SIM like.

metrology↗
NASA NTRS2008

Recent Results of the Guide-2 Telescope Testbed for the SIM-Lite Mission

The Space Interferometry Mission Planet QuestLite (SIM-Lite) is a new mission concept to perform microarcsecond narrow-angle astrometry to search approximately 50 nearby stars for Earth-like planets, and also to perform a global astrometry. The SIM-Lite consists of two Michelson interferometers and one telescope. The main six-meter baseline science interferometer observes a target star and a set of reference stars. The four-meter baseline interferometer (Guide-1) monitors the attitude of the instrument in the direction of a target star. A new Guide-2telescope (G2T) tracks a bright star to monitor the attitude of the instrument in the other two orthogonal directions. In the current mission concept, the G2T consists of a 30 cm siderostat and a 30 cm confocal telescope, similar to other four telescopes used in the science and Guide-1interferometers. A testbed has been built to demonstrate the G2T feasibility for SIM-Lite mission. Recent results show that field-independent, star-tracking capability of the system is less than 30 (mu)as after the SIM narrow angle analysis.

Guide-2 Telescope↗
NASA NTRS2002

Space Interferometry Mission (SIM): Overview and current status

The Space Interferometry Mission (SIM) will be the first in-space, long-baseline Michelson Stellar Interferometer. SIM will perform precision astrometry at the micro-arcsecond accuracy level, which will be used to characterize planetary systems around stars within about ten parsecs of Earth and address a number of other key astrophysics projects. This paper provides a broad overview of the SIM Mission. Topics covered include: the science objectives, key top level requirements, how the mission will be implemented (technical and programmatic), technology development status, who the key players are in the SIM development, an assessment of where the project is today, and prognosis for the future.

interferometer↗
DOE OSTI2020

Development and Validation of Passive Yaw in the Open-Source WEC-Sim Code: Preprint

A passive yaw implementation is developed, validated, and explored for the Wave Energy Converter Simulator (WEC-Sim), an open-source wave energy converter modeling tool that works within MATLAB/Simulink. The Reference Model 5 (RM5) is selected for this investigation, and a WEC-Sim model of the device is modified to allow yaw motion. A boundary element method (BEM) code was used to calculate the excitation force coefficients for a range of wave headings. An algorithm was implemented in WEC-Sim to determine the equivalent wave heading from a body’s instantaneous yaw angle and interpolate the appropriate excitation coefficients to ensure the correct time-domain excitation force. This approach is able to determine excitation force for a body undergoing large yaw displacement. For the mathematically simple case of regular wave excitation, the dynamic equation was integrated numerically and found to closely approximate the results from this implementation in WEC-Sim. A case study is presented for the same device in irregular waves. In this case, computation time is increased by 32x when this interpolation is performed at every time step. To reduce this expense, a threshold yaw displacement can be set to reduce the number of interpolations performed. A threshold of 0.01 was found to increase computation time by only 22x without significantly affecting time domain results. Similar amplitude spectra for yaw force and displacements are observed for all threshold values less than or equal to 1, for which computation time is only increased by 2.2x.

50 EE - Wind and Water Power Program - Water (EE-4↗
DOE OSTI2025

ToF-SIMS spectral analysis of pristine and neutron irradiated single crystal tungsten

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) has many promising features in studying materials including high spatial resolution and high mass accuracy of elements, molecules, and isotopes. Its ability to resolve isotopes is especially attractive in studying transmutation products of single crystal tungsten (SCW) post neutron irradiation. Tungsten (W) is a contender of plasma facing materials (PFMs) due to its high thermal and radiological stability. PFMs to be used in the construction of fusion vessels are subject to high temperature and neutron irradiation, resulting in changes to materials including transmutation, which ultimately impact material mechanical and thermal properties. We used IONTOF TOF.SIMS V instrument equipped with a 30 keV Bi 3 + primary ion beam to study pristine SCW and irradiated SCW speciemens. Scanning electron microscope coupled with focused ion beam (SEM-FIB) was used to reduce the dosage of neutron irradiated tungsten and prepare for specimens for SIMS analysis. Static ToF-SIMS spectra were obtained, and transmutation product peak identification was presented in this work. Identified molecules and molecular fragments were compared against isotope theoretical mass to charge ratios of tungsten, rhenium, osmium, and other relevant products. Our results show that ToF-SIMS provides a viable means to study transmutation products of W post neutron irradiation. Such applications are suitable to investigate transmutation effects on materials that are being considered and developed for fusion pilot plants.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Molecular Examination of Ion-Pair Competition in Alkaline Aluminate Solutions Using In Situ Liquid SIMS

Understanding the structure and composition of aluminate complexes in extremely alkaline systems such as Bayer liquors has received enormous attentions due to its fundamental and industrial importance. However, obtaining direct molecular information of the underlying ion-ion interactions using traditional approaches such as NMR or Raman spectroscopy is challenging due to the weakness of these interactions and/or their complex overlapping spectral signatures. Here, we exploit in situ liquid secondary ion mass spectrometry (SIMS) as a new approach and show how it enables new insights. In contrast with traditional techniques, using SIMS we succeeded in acquiring information on dominant ion clusters in these alkaline systems. In Na + /K + mixed alkaline aluminate solutions we clearly observe preferential formation of Na + -anion clusters over K + -anion clusters. Further, evaluation of these clusters by density functional theory (DFT) calculations shows that these structures are stable and that their relative bond energies are consistent with their observed SIMS signal intensity differences. This demonstrates a key advantage of in situ liquid SIMS for overcoming ambiguities obscuring important information in these systems on constituent molecular clusters defined by relatively weak ion pair competition and ion-solvent interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Quantitative SIMS Imaging of Agar-Based Microbial Communities

After several decades of widespread use for mapping elemental ions and small molecular fragments in surface science, secondary ion mass spectrometry (SIMS) has emerged as a powerful analytical tool for molecular imaging in biology. Biomolecular SIMS imaging has primarily been used as a qualitative technique; although the distribution of a single analyte can be accurately determined, it is difficult to map the absolute quantity of a compound or even to compare the relative abundance of one molecular species to that of another. We describe a method for quantitative SIMS imaging of small molecules in agar-based microbial communities. The microbes are cultivated on a thin film of agar, dried under nitrogen, and imaged directly with SIMS. By use of optical microscopy, we show that the area of the agar is reduced by 26 ± 2% (standard deviation) during dehydration, but the overall biofilm morphology and analyte distribution are largely retained. We detail a quantitative imaging methodology, in which the ion intensity of each analyte is (1) normalized to an external quadratic regression curve, (2) corrected for isomeric interference, and (3) filtered for sample-specific noise and lower and upper limits of quantitation. The end result is a two-dimensional surface density image for each analyte. The sample preparation and quantitation methods are validated by quantitatively imaging four alkyl-quinolone and alkyl-quinoline N-oxide signaling molecules (including Pseudomonas quinolone signal) in Pseudomonas aeruginosa colony biofilms. Here, we show that the relative surface densities of the target biomolecules are substantially different from values inferred through direct intensity comparison and that the developed methodologies can be used to quantitatively compare as many ions as there are available standards.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

SIMS analyses of the oldest known assemblage of microfossils document their taxon-correlated carbon isotope compositions

Analyses by secondary ion mass spectroscopy (SIMS) of 11 specimens of five taxa of prokaryotic filamentous kerogenous cellular microfossils permineralized in a petrographic thin section of the ~3,465 Ma Apex chert of northwestern Western Australia, prepared from the same rock sample from which this earliest known assemblage of cellular fossils was described more than two decades ago, show their δ 13 C compositions to vary systematically taxon to taxon from -31‰ to -39‰. These morphospecies-correlated carbon isotope compositions confirm the biogenicity of the Apex fossils and validate their morphology-based taxonomic assignments. Perhaps most significantly, the δ 13 C values of each of the five taxa are lower than those of bulk samples of Apex kerogen (-27‰), those of SIMS-measured fossil-associated dispersed particulate kerogen (-27.6‰), and those typical of modern prokaryotic phototrophs (-25 ± 10‰). The SIMS data for the two highest δ 13 C Apex taxa are consistent with those of extant phototrophic bacteria; those for a somewhat lower δ 13 C taxon, with nonbacterial methane-producing Archaea; and those for the two lowest δ 13 C taxa, with methane-metabolizing γ-proteobacteria. Although the existence of both methanogens and methanotrophs has been inferred from bulk analyses of the carbon isotopic compositions of pre-2,500 Ma kerogens, these in situ SIMS analyses of individual microfossils present data interpretable as evidencing the cellular preservation of such microorganisms and are consistent with the near-basal position of the Archaea in rRNA phylogenies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

SV-Sim: Scalable PGAS-based State Vector Simulation of Quantum Circuits

High-performance quantum circuit simulation in a classic HPC is still imperative in the NISQ era. Observing that the major obstacle of scalable state-vector quantum simulation arises from the massively fine-grained irregular data-exchange with remote nodes, in this paper we present SV-Sim to apply the emerging PGAS-based communication models (i.e., direct peer access for intra-node CPUs/GPUs and SHMEM for inter-node CPU/GPU clusters) for efficient scalable quantum circuit simulation. Through an orchestrated device functional pointer design, SV-Sim is able to abstract the quantum gate sets across various heterogeneous backends, including IBM/Intel/AMD CPUs, NVIDIA /AMD GPUs, and Intel MIC, in a unified framework, but still asserting outstanding performance and tractable interface to higher-level quantum programming environments, such as IBM Qiskit, Microsoft Q\# and Google Cirq. Circumventing the disability of polymorphism in GPUs and leveraging the device-initiated one-sided communication, SV-Sim can process dynamically synthesized quantum circuit in a single GPU/CPU kernel without the need of expensive JIT or runtime branching, significantly improving the performance and simplifying the programming complexity for the emerging variational quantum algorithms. Evaluations on NVIDIA A100-DGX-1, V100-DGX-2, AMD MI100, ALCF Theta, and OLCF Summit HPCs show that SV-Sim can delivery scalable performance on various state-of-the-art HPC platforms, offering a useful tool for quantum algorithm validation and verification.

Li, Ang↗