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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 451 records · Page 25

Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline

Recent advances in (scanning) transmission electron microscopy have enabled a routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for atomistic simulations. In this fashion, the theory will address experimentally emerging structures, as opposed to the full range of theoretically possible atomic configurations. However, this challenge is highly nontrivial due to the extreme disparity between intrinsic timescales accessible to modern simulations and microscopy, as well as latencies of microscopy and simulations per se. Addressing this issue requires as a first step bridging the instrumental data flow and physics-based simulation environment, to enable the selection of regions of interest and exploring them using physical simulations. Here we report the development of the machine learning workflow that directly bridges the instrument data stream into Python-based molecular dynamics and density functional theory environments using pre-trained neural networks to convert imaging data to physical descriptors. Additionally, the pathways to ensure structural stability and compensate for the observational biases universally present in the data are identified in the workflow. This approach is used for a graphene system to reconstruct optimized geometry and simulate temperature-dependent dynamics including adsorption of Cr as an ad-atom and graphene healing effects. However, it is universal and can be used for other material systems.

36 MATERIALS SCIENCE↗

Multimodal Ambient Pressure Sample Environment for the HIPPIE Solid-Gas Endstation at MAX IV Laboratory

The HIPPIE APXPS instruments have undergone several major upgrades, such as developing a dedicated solid gas endstation to specialize in multimodal ambient pressure sample environments centered around X-ray photoelectron spectroscopy. Herein, the technical specifications of the HIPPIE solid gas endstation are detailed; upgrades to the laser heating and gas systems, as well as the addition of an offline 1 bar reactor, are introduced. To demonstrate how the endstation is currently being utilized, scientific examples of all upgrades are presented, as well as science cases using infrared reflection-adsorption spectroscopy. The HIPPIE solid gas endstation is maturing into an instrument offering bespoke sample environments aimed at pushing experimental capabilities, especially in the time-resolved domain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-Core Microcontroller Hardware In the Loop System for Electric Machine Control

Hardware in the Loop (HIL) is a simulation technique used to reduce the software development cycle and test control systems in a non-destructive environment. This work describes a cost effective HIL simulator on a dual core microcontroller in which one core acts as a controller and the other emulates the system under control. The emulator runs one step per Pulse Width Modulation (PWM) period in real time. To handle the computational burden and prioritize execution of simulation and control tasks, an interrupt-based software architecture with task prioritization has been developed. As a demonstration, the HIL has been implemented on a Texas Instruments TMS320F28379D dual core microcontroller, which emulates a Permanent Magnet Synchronous Machine (PMSM) with resolver feedback. Hardware peripherals are developed and tested concurrently with the control system, providing higher confidence in the software. By using the peripherals in the HIL development, the controller exercises either the HIL emulation or a pin compatible PMSM testbench. To quantify performance and validate the processor based emulator, the HIL results are compared to the preexisting testbench for accuracy benchmarking at no-load and under load for a range of operating points.

33 ADVANCED PROPULSION SYSTEMS↗

New high-throughput endstation to accelerate the experimental optimization pipeline for synchrotron X-ray footprinting

Synchrotron X-ray footprinting (XF) is a growing structural biology technique that leverages radiation-induced chemical modifications via X-ray radiolysis of water to produce hydroxyl radicals that probe changes in macromolecular structure and dynamics in solution states of interest. The X-ray Footprinting of Biological Materials (XFP) beamline at the National Synchrotron Light Source II provides the structural biology community with access to instrumentation and expert support in the XF method, and is also a platform for development of new technological capabilities in this field. Hee, the design and implementation of a new high-throughput endstation device based around use of a 96-well PCR plate form factor and supporting diagnostic instrumentation for synchrotron XF is described. This development enables a pipeline for rapid comprehensive screening of the influence of sample chemistry on hydroxyl radical dose using a convenient fluorescent assay, illustrated here with a study of 26 organic compounds. The new high-throughput endstation device and sample evaluation pipeline now available at the XFP beamline provide the worldwide structural biology community with a robust resource for carrying out well optimized synchrotron XF studies of challenging biological systems with complex sample compositions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Acoustic Travel-Time Tomography for Wind Energy

New remote sensing technologies for direct observation of the atmospheric flow in the proximity of operating wind turbines are necessary for the advancement of wind turbine design, wind plant control, and the validation of high-fidelity numerical models; fundamental goals of the DOE Wind Energy Technology Office's (WETO's) A2e program. Modern remote sensing technologies for commercial and research applications rely on the backscatter of light or sound waves, which limits spatial and temporal resolution and cannot produce reliable flow estimates near solid bodies or reflective surfaces. Acoustic tomography (AT) is an innovative sensing technology based on fundamental thermodynamic properties of the atmosphere and an inverse algorithm that can reconstruct both velocity and temperature fields within a network of acoustic transducers. AT relies on the direct travel path of acoustic signals between speakers and microphones in the network and can achieve much higher resolutions than conventional backscatter technologies. For wind energy R&D applications, AT represents an extremely economical option over other remote sensing technologies, integrating mature and commonly available acoustic and signal processing hardware. This report is intended as an update on the development of the AT array on the NREL Flatirons Campus (FC) and includes a brief review of the instrumentation, the calibration of equipment, signal processing, and resulting flow field estimates. Designs for future AT systems and applications are detailed in this report, including summaries of new capabilities, engineering and theoretical challenges, and anticipated costs help to outline future directions for AT technology R\&D. The potential for application of AT to utility-scale turbines is also discussed. Investing in the development of the proposed instrument will establish AT as a transformational RS technique that represents a significant advance in measurement instrumentation, enabling new fundamental insights into the structure of the atmospheric boundary layer and supporting applications for wind energy, pollution transport, and resource characterization. AT is also an extremely economical option over other RS instruments, integrating mature and commonly available acoustic and signal processing hardware.

17 WIND ENERGY↗

GaAs X-Ray Diodes (LDRD Annual Report FY2019)

Ongoing work at the Z Machine on the development of warm x-ray sources in support of national security missions requires fast x-ray diagnostics with sensitivities significantly higher than what is commercially available. Our team represents a collaborative effort between MESA and Z to fabricate GaAs x-ray detectors that meet this need. The delivered detectors have now been fielded in several Z shot series and are providing hard x-ray data to physicists at Z. In addition to improved time response and hard x-ray sensitivity compared to commercial detectors, the devices fabricated at MESA show much more consistent device-to-device signal levels. This improved repeatability gives researchers at Z new quantitative data for source development efforts.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Who Invented the Christy Gadget

The Christy Gadget, named after its principal inventor, is the informal name for the device tested at Trinity on July 16th, 1945. In late 1944, Robert Christy proposed a novel invention that altered the design of the plutonium pit in Fat Man. While scientists originally intended to use a hollow sphere of plutonium, there was a substantial risk given a number of asymmetries that resulted from implosion. Christy proposed changing the design of the plutonium core to a solid sphere of plutonium with a modulated neutron source. The new model was adopted and used in the early implosion bombs. While there is little debate about the important role that Christy played in demonstrating its feasibility as a safe design, there is a debate as to who initially proposed the idea of the Christy Device. My project this summer outlines and resolves this dispute. While Christ does deserve the majority of the credit for the invention and design, I also acknowledge the important role Rudolf Peierls and John von Neumann played in its development.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Unattended Single Channel Analyzer (USCA) FY20 Summary Report

In FY20 LANL was funded to design, fabricate, test and document an instrument that can be used by the IAEA for gamma ray measurements in scintillator applications. This instrument, the Unattended Single Channel Analyzer (USCA), will be part of the family of IAEA unattended instruments and completes the suite of most used data acquisition needs provided by the previously designed UNAP instrument. The USCA is designed to meet all the same IAEA requirements designed into the UMSR and UDCM. The new instrument has the same look and feel making it simple for agency staff to move between instruments. This project taps into all the design functions developed during the UMSR and UDCM development. Along with the design and fabrication of a USCA, this project included production of a prototype for IAEA testing and a complete set of documentation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Simultaneous determination of electrical conductivity and thickness of nonmagnetic metallic foils using two-sided multifrequency eddy current techniques

Here, in this paper, we describe a simple method for performing multifrequency eddy current characterization of free-standing uniform-thickness metallic foils using a forked inductive coil arrangement. The method involves measuring the mutual inductance between two coils when a foil is present between the coils, and when it is not present; the ratio of these mutual inductances is compared with an analytical solution, and foil conductivity, thickness, and sheet resistance are simultaneously estimated using numerical inversion and least-squares fitting. This method was used to characterize 34 non-ferrous metallic samples with thicknesses between 50 and 640 μm and with conductivities between 0.8 × 10 7 and 5.8 × 10 7 S/m. The estimated thicknesses from eddy current characterization agreed well with those measured using confocal optical techniques; the two approaches agreed to within 1 μm for samples that were thinner than 200 μm, and to within 0.5% for samples that had a thickness of 200 μm or greater. The estimated conductivities from eddy current characterization were in close agreement with expected values, given knowledge of the materials used. A particular strength of this approach is that the instrumentation needed is broadly available in research and development laboratories and the associated fixturing is easy to manufacture and assemble. A calibration procedure is described that can be used to reduce errors from geometric uncertainties. This calibration requires a sample that has only a known conductivity or thickness; both do not need to be known. The method described herein is likely extensible to conductivities and thickness well outside the ranges measured as part of this work.

47 OTHER INSTRUMENTATION↗

Simulated JWST Data Sets for Multispectral and Hyperspectral Image Fusion

The James Webb Space Telescope (JWST) will provide multispectral and hyperspectral infrared images of a large number of astrophysical scenes. Multispectral images will have the highest angular resolution, while hyperspectral images (e.g., with integral field unit spectrometers) will provide the best spectral resolution. This paper aims at providing a comprehensive framework to generate an astrophysical scene and to simulate realistic hyperspectral and multispectral data acquired by two JWST instruments, namely, NIRCam Imager and NIRSpec IFU. We want to show that this simulation framework can be resorted to assess the benefits of fusing these images to recover an image of high spatial and spectral resolutions. To do so, we make a synthetic scene associated with a canonical infrared source, the Orion Bar. We develop forward models including corresponding noises for the two JWST instruments based on their physical features. JWST observations are then simulated by applying the forward models to the aforementioned synthetic scene. We test a dedicated fusion algorithm we developed on these simulated observations. We show that the fusion process reconstructs the high spatio-spectral resolution scene with a good accuracy on most areas, and we identify some limitations of the method to be tackled in future works. The synthetic scene and observations presented in the paper can be used, for instance, to evaluate instrument models, pipelines, or more sophisticated algorithms dedicated to JWST data analysis. Besides, fusion methods such as the one presented in this paper are shown to be promising tools to fully exploit the unprecedented capabilities of the JWST.

79 ASTRONOMY AND ASTROPHYSICS↗

An Open Source Perovskite Solar Cell Curve Tracer

When developing systems for perovskite solar cells (PSCs), it is important to have a testing platform that closely resembles your deployed systems. While developing a 1 U CubeSat, the Big Red Sat-1 at the University of Nebraska-Lincoln, we found a lack of passive curve tracing instrumentation, which we needed for our mission. To that end, we developed a benchtop passive curve tracer that leverages the Ossila Solar Simulator as an AM1.5 light source. This device utilizes a ladder of switched resistors and a precision voltage and current measurement to achieve the curve tracing. It also integrates a common-anode multiplexer to switch through multipixel PSCs. Finally, the solar cell holder is separate from the main measurement system, so various substrates sizes and pixel counts can be supported. This system is tested using various PSCs. It has been open sourced to enable reuse in future systems that may benefit from the lower power consumption and flight heritage.

14 SOLAR ENERGY↗

Measuring X-Ray Emission Line Shapes in Neutral Species for XRISM Calibration

Space X-ray spectrometers such as the Resolve instrument on XRISM require precise calibration in order to interpret the spectra of astrophysical objects. Key components of the calibration are the energy scale and the core line spread function, both of which vary with photon energy. A major issue in the calibration of high-resolution spectrometers is locating good calibrators with well-known and stable intrinsic line shapes. Neutral fluorescence is widely used, but inner-shell transitions in neutral atoms often exhibit complex, poorly documented line shapes that vary with excitation conditions. Here, in this study, we present empirical measurements of K-shell transitions in neutral O and F below 1 keV using an engineering model XRISM calorimeter array, an electron bombardment modulated X-ray source, and an electron beam ion trap (EBIT) to provide a precise energy reference. In addition, we report measurements of the Mo Lα complex with the transition-edge microcalorimeter spectrometer (TEMS), which reveal strong satellite structure and sensitivity of the line shape to the incident exciting spectrum. Together, these results demonstrate the need for empirical line-shape models, highlight the nonstationary nature of neutral fluorescence features, and define a path toward developing transfer standards for XRISM and future precision instruments such as Athena/X-IFU.

Astronomy and AstroPhysics↗

SNAPRed: Reduction of multidimensional neutron time-of-flight diffraction data

SNAP is a neutron time-of-flight diffractometer at the Spallation Neutron Source operated by Oak Ridge National Laboratory. It generates large arrays of neutron detection events that encode the crystalline atomic structure of materials under study. SNAPRed is an application that makes these datasets accessible to end users by orchestrating the process of data reduction while automatically managing the variable neutron instrumentation configuration. It supports arbitrary grouping and masking of individual detector pixels and includes custom-developed data compression approaches to accommodate the large volumes of data generated by the SNAP instrument.

Diffraction↗

Emulation Framework for Distributed Large-Scale Systems Integration

Recent trends in systems engineering include integration of very large-scale systems, which entails significant challenges when they are geographically dispersed. In these scenarios, intelligent integration of distributed large-scale systems requires significant coordination among hardware elements as well as all software components. The approach of integrated systems (both computing platform and experimental equipment) for end-to-end orchestration is called federation. Virtual frameworks can aid in the testing, assessment, and implementation of a functional system of interconnected resources. We present an emulation framework that replicates the software environments of multi-site federations of computing systems and instruments. Our emulation framework allows systems engineers to reduce developmentcost and avoid disruptions to production infrastructure. Our framework was effectively used to develop and test software modules for various tasks including container orchestration and instrument access. For performance assessment, however, the emulated framework is severely limited in providing accurate network and IO measurements at 10 Gbps and higher data rates. The data transfer performance profiles estimated using these emulated measurements are usually inaccurate for high bandwidth and high latency connections, since emulation does not accurately reflect the critical network transport dynamics.We utilize measurements from a physical testbed with hardware network emulators to obtain data transfer profiles that closely match the expected profiles for the emulated federations. We show the effectiveness of our approach by an illustrative example of integrated (federated) multi-site ultra large-scale systems that are connected via high speed wide area networks.

Imam, Neena↗

Digitalization of an experimental electrochemical reactor via the smart manufacturing innovation platform

The exponential increase in data produced over the last two decades has revolutionized the way we collect, store, process, analyze, model, and interpret information to improve profitability. Manufacturing is no exception. How- ever, Smart Manufacturing, the digital practice, organization, workforce, and infrastructure transformation for collection and deployment of data and models at scale and at all levels of manufacturing, is a complex, costly, and labor-intensive journey that is still seeing slow adoption. The Clean Energy Smart Manufacturing Innovation Institute (CESMII), a national Manufacturing USA public-private partnership sponsored by the Department of Energy, is addressing this scaled use of data and modeling in manufacturing. CESMII has focused on how to col- lect and use operating data for numerous applications that improve productivity, precision, and performance of manufacturing operations from factory floor to supply chain using process simulation, predictive analytics, mon- itoring and control, and real-time optimization. Because contextualized data are key, CESMII has developed the Smart Manufacturing Innovation Platform (SMIP) to lower the barriers to the data that are needed to accelerate data-based model building, improve data visualization, and more quickly gain insights. Reusable, standards-based ways of doing data collection, ingestion, and contextualization are particularly important for scaling access and use of data. The SMIP uses a standards-based definition and construct for reusable information models called an SM Profile. When an SM Profile is used in conjunction with the SMIP, the SMIP ensures the availability of contextualized, operational data for model building. The present work demonstrates Smart Manufacturing and the application of the SMIP for building several data-centered models for the operation and control of an ex- perimental electrochemical reactor that reduces carbon dioxide (CO 2 ) gas to valuable liquid and gas chemicals, such as alcohols, olefins, and syngas. We describe how the SMIP plays a central role in more effective model building and we demonstrate how the electochemical reactor can be controlled and optimized for the desired products. Use of the SMIP involves the transmission of real-time sensor measurements to a cloud resource so that the operating data are available to all model building experts. The data collection and transmission process is fully automated to greatly reduce the need for manual manipulation of the data. Data-driven machine learning models are used for advanced real-time state estimation, real-time optimization, and model-based feedback control for the reactor. The application models are implemented as a system to monitor the data flow and control the electrochemical reactor with a single visualization interface. SM Profiles are used to demonstrate reusability of the information models for the reactor and the instrumentation. The application packages, algorithms, and user interfaces developed are cast as Docker images in a library to facilitate reusability of the application models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultimate Precision on Sin^2 Theta_23 With the Numi Experiments

There were two major goals to this proposal: the study of the discrepancy between data and MC in the NuMI Medium Energy neutrino beam and the incorporation of the MINOS and NOVA neutrino oscillation datasets. The first topic was approached via development of a simulation of the NuMI beam monitoring instrumentation suite. Initially, the Horn-Off current data sets were used to measure a set of hadron production parameters which improved the data/MC agreement in a way which was independent of the focusing parameters. The peak position discrepancy was only explained by a large (10kA) reduction in the horn current. A full simulation of the muon monitors was developed to attempt to make an independent measurement of the horn current by means of differential data taken by those monitors. While only at the 5kA level, the result corroborated the former findings. The second goal has not yet been completed but progress has focused on understanding how to modify the MINOS MC to take into account the MEC contribution which is missing from the underlying NEUGEN MC. A number of improvements to the MINOS reconstruction have been necessary. The framework to run the fits on the combined data has been completed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantifying the time‐specific kinetic energy of simulated rainfall using a dynamic rain gauge system

Abstract Raindrop impact derives from the kinetic energy of falling raindrops. Determining the kinetic energy of rainfall requires the size distribution and terminal velocity of raindrops, which necessitates complex instrumentation. To avoid this, empirical relations have been developed that relate rainfall intensity and the rate of kinetic energy, i.e., time‐specific kinetic energy (KE time ). In this study, a dynamic rain gauge system (DRGS) was used to quantify the KE time generated by a rainfall simulator without need of measuring raindrop size distributions or impact velocities. In a series of 10 rainfall tests, the KE time and rainfall intensity were 860.9 (±88.6) J m 2 h −1 and 72.1 (±1.9) mm h −1 , respectively. Estimated KE time was found to agree well with the power‐law relation presented by Petrů and Kalibová for high‐intensity simulated rainfall, which are the conditions when higher deviations occur. The DRGS may be a useful tool in quantifying the KE time of rainfall simulators in hopes to better understand raindrop impact mechanisms.

Wacha, Kenneth M.↗