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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Study of the Au-Cr bilayer system using X-ray reflectivity, GDOES, and ToF-SIMS

Here, we study a Au (25 nm)/Cr (10 nm) bilayer system as a model of mirror for the soft X–ray energy range. The Au and Cr thin films are a few nanometer thick and are deposited on a float glass substrate. The sample is characterized by using 3 complementary techniques: soft X–ray reflectivity, glow discharge optical emission spectrometry (GDOES), and time–of–flight secondary ion mass spectroscopy (ToF–SIMS). Soft X–ray reflectivity provides information about the thickness and roughness of the different layers, while GDOES is used to obtain the elemental depth profile of the stack and ToF–SIMS to obtain the elemental and chemical depth profiles. GDOES and ToF–SIMS have both a nanometer depth resolution. A coherent description of the bilayer stack is obtained through the combination of these techniques. It consists in 5 layers namely a surface contamination layer, a principal gold layer, a Au–Cr mixed layer, a Cr layer, and another contamination layer at the top of the substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Probing Perovskite Inhomogeneity beyond the Surface: TOF-SIMS Analysis of Halide Perovskite Photovoltaic Devices

Understanding the origins and evolution of inhomogeneity in halide perovskite solar cells appears to be a key to advancing the technology. Time-of-flight secondary-ion mass spectrometry (TOF-SIMS) is one of the few techniques that can obtain chemical information from all components of hybrid organic-inorganic perovskite photovoltaics in one dimension (standard depth profiling), two dimensions (high-resolution 100-nm imaging), as well as three dimensions (tomography combining high-resolution imaging with depth profiling). TOF-SIMS has been used to analyze perovskite photovoltaics made by a variety of methods, and the breadth of insight that can be gained from the technique is illustrated here including: cation uniformity (depth and lateral), changes in chemistry upon alternate processing, changes in chemistry upon degradation, and lateral distribution of additives that passivate grain boundaries. Using TOF-SIMS on multiple perovskite compositions, we show information regarding hybrid perovskite formation as well as inhomogeneity critical to device performance can be extracted providing one of the best proxies for understanding compositional changes resulting from degradation. Here, we also describe in detail the measurement artifacts and recommended best practices that enable unique insight regarding hybrid perovskite solar cell materials and devices.

14 SOLAR ENERGY↗
DOE OSTI2019

Mitigating Measurement Artifacts in TOF-SIMS Analysis of Perovskite Solar Cells

Time-of-flight secondary ion mass spectrometry (TOF-SIMS) is one of the few techniques that can specifically distinguish between organic cations such as methylammonium and formamidinium. Distinguishing between these two species can lead to specific insight into the origins and evolution of compositional inhomogeneity and chemical gradients in halide perovskite solar cells, which appears to be a key to advancing the technology. TOF-SIMS can obtain chemical information from hybrid organic-inorganic perovskite solar cells (PSCs) in up to three dimensions, while not simply splitting the organic components into their molecular constituents (C, H, and N for both methylammonium and formamidinium), unlike other characterization methods. Here, we report on the apparently ubiquitous A-site organic cation gradient measured when doing TOF-SIMS depth-profiling of PSC films. Using thermomechanical methods to cleave perovskite samples at the buried glass/transparent conducting oxide interface enables depth profiling in a reverse direction from normal depth profiling (backside depth profiling). When comparing the backside depth profiles to the traditional front side profiled devices, an identical slight gradient in the A-site organic cation signal is observed in each case. This indicates that the apparent A-site cation gradient is a measurement artifact due to beam damage from the primary ion beam causing a continually decreasing ion yield for secondary ions of methylammonium and formamidinium. This is due to subsurface implantation and bond breaking from the 30 keV bismuth primary ion beam impact when profiling with too high of a data density. Here, we show that the beam-generated artifact associated with this damage can mostly be mitigated by altering the measurement conditions. We also report on a new method of depth profiling applied to PSC films that enables enhanced sensitivity to halide ions in positive measurement polarity, which can eliminate the need for a second measurement in negative polarity in most cases.

14 SOLAR ENERGY↗
DOE OSTI2020

Understanding Measurement Artifacts Causing Inherent Cation Gradients in Depth Profiles of Perovskite Photovoltaics with TOF-SIMS

Time-of-flight secondary-ion mass spectrometry (TOF-SIMS) is one of the few techniques that can obtain chemical information from the hybrid organic-inorganic perovskite solar cells (PSCs) in one dimension (standard depth profiling), two dimensions (high-resolution 100-nm imaging), as well as three dimensions (tomography combining high-resolution imaging with depth profiling). We have very recently developed thermo-mechanical methods to cleave perovskite samples at the back transparent conducting oxide/PSC interface. This allowed for depth-profiling from the back of the device to the front. The resultant profiles answered the lingering question of the apparent A-site cation gradient typically seen in TOF-SIMS depth profiles. In fact, this gradient is a measurement artifact due to beam damage that the community should be informed of as TOF-SIMS data become more commonly employed. Methods of mitigating this artifact by altering the measurement conditions are also presented.

14 SOLAR ENERGY↗
DOE OSTI2024

HERO WEC V1.0 2024 - WEC-Sim Detailed Simulation Runs and Summary Data

This dataset includes results from simulations of NREL's hydraulic and electric reverse osmosis wave energy converter (HEREO WEC). Simulation runs include 135 wave cases that were based on the updated WEC-Sim model, which is linked below. The data represented in this repository is based on an updated WEC-Sim model using laboratory data to tune and refine the original WEC-Sim model for the V1.0 HERO WEC. The 135 wave cases represent waves with the following wave height and wave period ranges: - Significant Wave Height: 0.25 - 3.75m in 0.25m increments - Wave Period: 5 - 13 sec in 1 sec increments Each run was simulated using a Pierson-Moskowitz irregular wave spectrum with a 100 second ramp time, a total simulation time of 3,100 seconds, and a simulation time-step of 0.005s. A reference table has been included to map each multi condition run (MCR) case with each wave condition. Summary data set includes a spreadsheet and image files with matrices that are associated with data from simulation runs. All matrices cover the same significant wave height and wave periods from the simulation runs, in the same increments. The following matrices are included: - Power Abs: The average absorbed power from the WEC (calculated from anchor reaction force and heave velocity) - Power Hyd: The average hydraulic power output at pump (calculated from pump output flow and pressure) - Power - Hyd ROi: The average hydraulic power measured at the RO system inlet (calculated from RO system pressure and flow (pre-accumulator)) - Flow - Pump out: The average flowrate measured at the pump outlet - Flow - Perm: The average permeate (clean water) production - Flow - RO (pre): The average flowrate measured at the inlet of the RO system before the accumulators - Flow - RO (post): The average flowrate measured after the accumulator bank in the RO system - Pressure - RO: The average pressure measured at the inlet of the RO system This data set has been developed by the National Renewable Energy Laboratory, operated by the Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. Funding provided by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Water Power Technologies Office.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

SIMS Analysis of d18O and d13C of Carbonate Cements in Shale & Mudstone. Final report

This project has had two primary goals: 1) improving new technology for in situ microanalysis of stable isotope ratios by SIMS (secondary ion mass spectrometry) and 2) evaluating the importance of in situ analysis for studies of carbonate cements within shales of the Bakken Petroleum System. The systematic relations of stable isotope ratios provide an important tool to help resolve critical questions in geology. Stable isotope analysis of carbonate cements in shale constrain many topics of interest to DOE including: CO2 sequestration, climate change, and the genesis and quality of rock reservoirs for petroleum, natural gas, and water. However, this evidence is often preserved as fine-scale zonation, which is homogenized by conventional bulk analysis of powders. Recently, analysis of ultra-small spots in polished samples at the University of Wisconsin WiscSIMS Lab. has documented stable isotope zoning in carbonates and other diagenetic cements at smaller scales than previously possible. We have made detailed studies of oxygen and carbon isotope ratios in diagenetic cements from shales of the Bakken Formation from the Williston basin and elsewhere. The Bakken contains both reservoir and source rocks for petroleum. Hydrofracturing has greatly enhanced production of oil in these tight reservoirs. The sediments contain zoned carbonate cements with growth textures that record multiple events. The growth of carbonate (dolomite) cements has been proposed to control reservoir quality, but previous stable isotope studies of homogenized powders could not resolve individual generations of cement and this proposal remains untested. Our better characterization of the multiple growth zones in these carbonates will aid in understanding the genesis of these tight reservoirs and the production of unconventional oil and gas. This study has also developed SIMS standards for analysis of all compositions of Ca-Mg-Fe carbonate and selected Mn-carbonates and hydromagnesite. We have refined techniques for improved accuracy of SIMS stable isotope analysis, and for sub-1-micron spot sizes. We have established protocols for mapping and correlating sample analyses at micron-scale using QGIS software.

04 OIL SHALES AND TAR SANDS↗
NASA NTRS2000

The Effect of Companions on the SIM Reference Frame

The Space Interferometry Mission (SIM) is a 10-m Michelson space-based optical interferometer designed for precision astrometry (4 microarcseconds, 3 microarcseconds/year) with better accuracy than before over a narrow field of view. One of the primary objectives of the SIM instrument is to determine accurately the directions to a grid of stars, together with their proper motions and parallax, improving a priori knowledge by nearly three orders of magnitude over Hipparcos and one order of magnitude over FAME's planned accuracy (Johnston, 2000). The instrument does not measure directly the angular separation between stars, but rather it measures the projection of each star's direction vector onto the interferometer baseline vector by measuring the pathlength delay of starlight as it passes through the two arms of the interferometer. The accuracy and stability of SIM's celestial reference frame is subject to degradation over the 5-year mission from the reflex motion induced by massive companions of the objects used to construct the celestial reference frame. The authors present the results of simulations that show the sensitivity of reference frame accuracy to companions as a function of mass and period. They assume that pre-launch ground surveys will eliminate all objects with RMS radial velocity greater than 10 m/s. They further assume that the standard astrometric parameters of position, parallax, and proper motion plus acceleration terms in right ascension and declination will be allowed to absorb reflex motion.

ASTROMETRY↗
NASA NTRS2004

Sub-nanometer Level Model Validation of the SIM Interferometer

The Space Interferometer Mission (SIM) flight instrument will not undergo a full performance, end-to-end system test on the ground due to a number of constraints. Thus, analysis and physics-based models will play a significant role in providing confidence that SIM will meet its science goals on orbit. The various models themselves are validated against the experimental results obtained from the MicroArcsecond Metrology (MAM) testbed adn the Diffraction testbed (DTB). The metric for validation is provided by the SIM astrometric error budget.

modeling↗
NASA NTRS2006

SIM PlanetQuest: Mili-Kelvin Analysis of the Collector Sub-system Thermal Model

Space Interferometry Mission (SIM) PlanetQuest is part of the NASA Astronomical Search for Origins (ASO) program. It will use a Michelson Interferometer to locate extrasolar planets, among other objectives. The spacecraft's subsystems, temperature requirements, and thermal control approach are discussed. The current SIM thermal design is analyzed using a Milli-Kelvin approach and appears to meet temperature stability requirements on the OOPCC optic. SIM absolute temperature requirements are met through the robustness of the thermal design (i.e., PIC control).

PlanetQuest↗
NASA NTRS2002

Overview of SIM external calibration

Like all astrometric instruments, the Space Interferometry Mission (SIM) suffers from field-dependent errors requiring calibration. Diffraction effects in the delay line, polarization rotations on comer cubes, and beam walk across imperfect optics, all contribute to field-distortion that is significantly larger than is acceptable. The bulk of the systematic error is linear across the field - that is, it results in a magnification error. We show that the linear terms are inconsequential to the performance of SIM because they are inseparable from baseline length and orientation errors. One approach to calibrating the higher-order terms is to perform external' calibration; that is, SIM periodically makes differential measurements of a field of bright stars whose positions are not precisely known. We describe the requirements and constraints on the external calibration process and lay the groundwork for a specific procedure detailed in accompanying papers.

Space↗
DOE OSTI2018

Investigation of the Ionization Mechanism of NAD{sup +}/NADH-Modified Gold Electrodes in ToF-SIMS Analysis

Analysis of nicotinamide adenine dinucleotide (NAD{sup +}/NADH)-modified electrodes is important for in vitro monitoring of key biological processes. In this work, time-of-flight secondary ion mass spectrometry (ToF-SIMS) was used to analyze NAD{sup +}/NADH-modified gold electrodes. Interestingly, no obvious characteristic peaks of nicotinamide fragment could be observed in the mass spectra of NAD{sup +}/NADH in their neutral sodium pyrophosphate form. However, after acidification, the characteristic peaks for both NAD{sup +} and NADH were detected. This was due to the suppression effect of inner pyrophosphoric salts in both neutral molecules. Besides, it was proved that the suppression by inner salt was intramolecular. No obvious suppression was found between neighboring molecules. These results demonstrated the suppression effect of inner salts in ToF-SIMS analysis, providing useful evidence for the study of ToF-SIMS ionization mechanism of organic molecule-modified electrodes. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

MeV-SIMS TOF Imaging of Organic Tissue with Continuous Primary Beam

MeV-SIMS is an emerging mass spectrometry imaging method, which utilizes fast, heavy ions to desorb secondary molecules. High yields and low fragmentation rates of large molecules, associated with the electronic sputtering process, make it particularly useful in biomedical research, where insight into distribution of organic molecules is needed. Since the implementation of MeV-SIMS in to the micro-beam line at the tandem accelerator of Jožef Stefan Institute, MeV-SIMS provided some valuable observations on the distribution of biomolecules in plant tissue, as discussed by Jenčič et al. (Nucl. Inst. Methods Phys. Res. B. 371, 205–210, 2016; Nucl. Inst. Methods Phys. Res. B. 404, 140–145, 2017). However, limited focusing ability of the chlorine ion beam only allowed imaging at the tissue level. In order to surpass shortcomings of the existing method, we introduced a new approach, where we employ a continuous, low-current primary beam. In this mode, we bombard thin samples with a steady chlorine ion flux of approx. 5000 ions/s. After desorbing molecules, chlorine ions penetrate through the thinly cut sample and trigger the time-of-flight “start” signal on a continuous electron multiplier detector, positioned behind the sample. Such bombardment is more effective than previously used pulsing-beam mode, which demanded several orders of magnitude higher primary ion beam currents. Sub-micrometer focusing of low-current primary ion beam allows imaging of biological tissue on a subcellular scale. Simultaneously, new time-of-flight acquisition approach also improves mass resolution by a factor of 5. Within the article, we compare the performance of both methods and demonstrate the application of continuous mode on biological tissue. We also describe the thin sample preparation protocol, necessary for measurements with low primary ion currents. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

60 years of science in ICF: from conception to scientific breakeven on the National Ignition Facility

The recent achievements of a burning plasma, fusion ignition, and scientific energy gain with deuterium-tritium (DT) fuel at Lawrence Livermore National Laboratory’s National Ignition Facility (NIF) represents a major milestone in the development of inertial confinement fusion (ICF) and all of fusion research. In these experiments, fuel pressures well in excess of hundreds of GBars were achieved in the compressed fuel, and robust alpha heating of the fuel, far in excess of the energy provided by the implosion, were demonstrated for the first time. These achievements occurred 60 years after the inception of ICF and the first laser demonstration, and were made possible by more than five decades of research at laser facilities around the world. Advances in laser technology both in wavelength and precision, motivated by improved understanding of laser-plasma interaction physics and the demands of targets; improvements in target fabrication inspired by the need to control and minimize hydrodynamic instabilities in the implosion; and multi-dimensional simulations and diagnostics have been critical to this achievement. This paper will summarize the scientific and technical advances, the surprises, and the challenges that had to be overcome to achieve these goals.

fusion↗
DOE OSTI2017

In Situ Mass Spectrometric Monitoring of the Dynamic Electrochemical Process at the Electrode–Electrolyte Interface: a SIMS Approach

The in situ molecular characterization of reaction intermediates and products at electrode-electrolyte interfaces is central to mechanistic studies of complex electrochemical processes, yet a great challenge. The coupling of electrochemistry (EC) and mass spectrometry (MS) has seen rapid development and found broad applicability in tackling challenges in analytical and bioanalytical chemistry. However, few truly in situ and real-time EC-MS studies have been reported at electrode-electrolyte interfaces. An innovative EC-MS coupling method named in situ liquid secondary ion mass spectrometry (SIMS) was recently developed by combining SIMS with a vacuum compatible microfluidic electrochemical device. Using this novel capability we report the first in situ elucidation of the electro-oxidation mechanism of a biologically significant organic compound, ascorbic acid (AA), at the electrode-electrolyte interface. The short-lived radical intermediate was successfully captured, which had not been detected directly before. Moreover, we demonstrated the power of this new technique in real-time monitoring of the formation and dynamic evolution of electrical double layers at the electrode-electrolyte interface. This work suggests further promising applications of in situ liquid SIMS in studying more complex chemical and biological events at the electrode-electrolyte interface.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2024

In-house synthesized poly(ether ether ketone) ionenes. II. ToF-SIMS spectra in the negative ion mode

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) was used to analyze poly(ether ether ketone) (PEEK) based membranes. PEEK membranes have been shown to be effective in the separation of CO 2 from flue gases (post-combustion technique). The PEEK membranes were synthesized using novel aromatic ether-ketone linkages inspired by PEEK with polymeric backbone bistriflimide [Tf2N]− counterions. One of the keys to advancing this technology is developing membranes that are selective and permeable toward CO 2 , in which PEEK based membranes have been shown to be. Furthermore, the compatibility between various water lean solvents also needs to be investigated. Surface analytical techniques such as x-ray photoelectron spectroscopy and ToF-SIMS are useful for investigating chemical changes between membranes. Herein, we present ToF-SIMS data obtained in the negative ion mode for four different PEEK membranes designed for use in CO 2 capture systems. Positive ion mode spectra are reported in Paper I.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Unified Memory: GPGPU-Sim/UVM Smart Integration

CPU/GPU heterogeneous compute platforms are an ubiquitous element in computing and a programming model specified for this heterogeneous computing model is important for both performance and programmability. A programming model that exposes the shared, unified, address space between the heterogeneous units is a necessary step in this direction as it removes the burden of explicit data movement from the programmer while maintaining performance. GPU vendors, such as AMD and NVIDIA, have released software-managed runtimes that can provide programmers the illusion of unified CPU and GPU memory by automatically migrating data in and out of the GPU memory. However, this runtime support is not included in GPGPU-Sim, a commonly used framework that models the features of a modern graphics processor that are relevant to non-graphics applications. UVM Smart was developed, which extended GPGPU-Sim 3.x to in- corporate the modeling of on-demand pageing and data migration through the runtime. This report discusses the integration of UVM Smart and GPGPU-Sim 4.0 and the modifications to improve simulation performance and accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Interrogating organo-mineral interactions by Py-GC/MS and ToF-SIMS

Soil organic matter (SOM) is crucial to soil fertility and agricultural sustainability in the face of climate change, and organo-mineral interactions are a key mechanism for stabilizing SOM. The stability of mineral-associated organic matter (MAOM) can be approximated by the strength of bonds between biomolecules and mineral surfaces. We hypothesized that factors such as mineral reactivity and solution pH would impact bonding strength. To test these factors, sorption isotherms were performed on minerals differing in particle size, morphology, and reactivity (quartz, goethite, gibbsite, kaolinite, montmorillonite), under two pH conditions (4 and 6), and across a range of tannic acid concentration (0-1400 ppm). The quantity and quality of organo-mineral bonds was assessed by quantifying post-sorption solution compounds using an absorbance plate reader and assessing the thermal energy needed to break bonds using evolved gas analysis (EGA) on a pyrolysis gas chromatograph-mass spectrometer (Py-GC/MS). Organo-mineral surfaces were also interrogated using Time-of-flight secondary ion mass spectrometry (ToF-SIMS). Sorption experiments revealed an asymptotic relationship between sorbed tannic acid and increasing initial concentrations which suggests our concentration range saturated available mineral surfaces. Results indicated that mineral identity, chiefly surface area and native pH, impacted the amount of compound sorbed to mineral surfaces. Evolved gas analyses of organo-mineral samples uncovered increased thermal stability of sorbed compounds compared to our tannic acid standard particularly on the iron oxide, goethite. ToF-SIMS revealed that goethite surface ions were covered by increasing concentrations of adsorbed tannic acid with the replacement of chlorine and sulfate ions by tannic acid related ions. Our results indicate that Py-GC/MS and ToF-SIMS are useful techniques to determine the nature and strength of organo-mineral bonds and are steppingstones to understanding controls on carbon sequestration in terrestrial systems.

58 GEOSCIENCES↗
DOE OSTI2022

Real-Sim Interface: Enabling Multi-resolution Simulation and X-in-the-Loop Development for Connected and Automated Vehicles

We report connected and automated vehicles (CAVs) can bring safety, mobility, and energy benefits to transportation systems. Ideally, CAV applications would be fully evaluated and validated prior to real-world implementation. However, many technical challenges in both software and hardware hinder the process. To comprehensively evaluate all aspects of CAV applications, an integrated evaluation environment is needed with various simulation tools from different domains. In the current literature, there lacks a well-developed interface to enable multi-resolution simulation of vehicle, traffic, virtual environment, and hardware-in-the-loop (HIL) simulation. In this work, a modular and flexible interface is developed to enable multi-resolution vehicle and traffic co-simulation for CAV applications. This interface is built upon Oak Ridge National Laboratory’s (ORNL’s) Real-Sim approach, can support various simulation tools and real-time X-in-the-loop (XIL) simulations, and is based on network communication protocols. The network communication delays are analyzed for simultaneous connection of up to 20 simulators. Then, two example applications are studied to demonstrate the potential usage of the Real-Sim interface: (1) a centralized merging scenario where the dynamics of two ego vehicles are emulated with detailed vehicle and powertrain dynamics models and (2) a signal-controller-in-the-loop (SCIL) evaluation where one intersection of the simulated traffic scenario is controlled by a physical signal controller. This Real-Sim interface is a tool that allows researchers to bring real, tangible hardware and software into simulated environments to comprehensively evaluate and support a wide variety of CAV applications.

33 ADVANCED PROPULSION SYSTEMS↗