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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

X-ray optics for the cavity-based X-ray free-electron laser

A cavity-based X-ray free-electron laser (CBXFEL) is a possible future direction in the development of fully coherent X-ray sources. CBXFELs consist of a low-emittance electron source, a magnet system with several undulators and chicanes, and an X-ray cavity. The X-ray cavity stores and circulates X-ray pulses for repeated FEL interactions with electron pulses until the FEL reaches saturation. CBXFEL cavities require low-loss wavefront-preserving optical components: near-100%-reflectivity X-ray diamond Bragg-reflecting crystals, outcoupling devices such as thin diamond membranes or X-ray gratings, and aberration-free focusing elements. In the framework of the collaborative CBXFEL research and development project of Argonne National Laboratory, SLAC National Accelerator Laboratory and SPring-8, we report here the design, manufacturing and characterization of X-ray optical components for the CBXFEL cavity, which include high-reflectivity diamond crystal mirrors, a diamond drumhead crystal with thin membranes, beryllium refractive lenses and channel-cut Si monochromators. All the designed optical components have been fully characterized at the Advanced Photon Source to demonstrate their suitability for the CBXFEL cavity application.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Psilocybin: crystal structure solutions enable phase analysis of prior art and recently patented examples

Psilocybin {systematic name: 3-[2-(dimethylamino)ethyl]-1 H -indol-4-yl dihydrogen phosphate} is a zwitterionic tryptamine natural product found in numerous species of fungi known for their psychoactive properties. Following its structural elucidation and chemical synthesis in 1959, purified synthetic psilocybin has been evaluated in clinical trials and has shown promise in the treatment of various mental health disorders. In a recent process-scale crystallization investigation, three crystalline forms of psilocybin were repeatedly observed: Hydrate A, Polymorph A, and Polymorph B. The crystal structure for Hydrate A was solved previously by single-crystal X-ray diffraction. This article presents new crystal structure solutions for the two anhydrates, Polymorphs A and B, based on Rietveld refinement using laboratory and synchrotron X-ray diffraction data, and density functional theory (DFT) calculations. Utilizing the three solved structures, an investigation was conducted via Rietveld method (RM) based quantitative phase analysis (QPA) to estimate the contribution of the three different forms in powder X-ray diffraction (PXRD) patterns provided by different sources of bulk psilocybin produced between 1963 and 2021. Over the last 57 years, each of these samples quantitatively reflect one or more of the hydrate and anhydrate polymorphs. In addition to quantitatively evaluating the composition of each sample, this article evaluates correlations between the crystal forms present, corresponding process methods, sample age, and storage conditions. Furthermore, revision is recommended on characterizations in recently granted patents that include descriptions of crystalline psilocybin inappropriately reported as a single-phase `isostructural variant.' Rietveld refinement demonstrated that the claimed material was composed of approximately 81% Polymorph A and 19% Polymorph B, both of which have been identified in historical samples. In this article, we show conclusively that all published data can be explained in terms of three well-defined forms of psilocybin and that no additional forms are needed to explain the diffraction patterns.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

X-ray crystal structure of a designed rigidified imaging scaffold in the ligand-free conformation

Imaging scaffolds composed of designed protein cages fused to designed ankyrin repeat proteins (DARPins) have enabled the structure determination of small proteins by cryogenic electron microscopy (cryo-EM). One particularly well characterized scaffold type is a symmetric tetrahedral assembly composed of 24 subunits, 12 A and 12 B, which has three cargo-binding DARPins positioned on each vertex. Here, the X-ray crystal structure of a representative tetrahedral scaffold in the apo state is reported at 3.8 Å resolution. The X-ray crystal structure complements recent cryo-EM findings on a closely related scaffold, while also suggesting potential utility for crystallographic investigations. As observed in this crystal structure, one of the three DARPins, which serve as modular adaptors for binding diverse `cargo' proteins, present on each of the vertices is oriented towards a large solvent channel. The crystal lattice is unusually porous, suggesting that it may be possible to soak crystals of the scaffold with small (≤30 kDa) protein cargo ligands and subsequently determine cage–cargo structures via X-ray crystallography. The results suggest the possibility that cryo-EM scaffolds may be repurposed for structure determination by X-ray crystallography, thus extending the utility of electron-microscopy scaffold designs for alternative structural biology applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Dynamic Model Reduction for Large-Scale Power Systems Using Wide-Area Measurements

To perform faster than the real-time dynamic simulation of large-scale power systems, it is necessary to reduce the simulated system size by using equivalents for surrounding areas of the study area, and existing dynamic model reduction approach could provide the needed structure of the reduced area. However, further parameter optimization is required to achieve the desired accuracy. In this paper, a particle swarm optimization (PSO) based approach is used to solve the above problem. Parameters for the individual dynamic elements in the reduced system are calibrated repeatedly until the wide-area measurements of the reduced model and the original model are very similar to each other with satisfactory accuracy. Results indicate that after optimization, the dynamic response of the reduced model matches better with that of the original one than using existing methods. Under both the generator-trip event and the bus-fault event, the reduced model has a higher frequency match and less power mismatch.

42 ENGINEERING↗
DOE OSTI2021

Battle of the Defaults: Extracting Performance Characteristics of HDF5 under Production Load

Popular parallel I/O libraries, such as HDF5, provide tuning parameters to obtain superior performance. However, the selection of effective parameters on production systems is complex due to the interdependence of I/O software and file system layers. Hence, application developers typically use the default parameters and often experience poor I/O performance. This work conducts a benchmarking-based analysis on the HDF5 behaviors with a wide variety of I/O patterns to extract performance characteristics under the production workload. To make the analysis well controlled, we exercise I/O benchmarks on POSIX-IO, MPI-IO, and HDF5 using the same I/O patterns and in the same jobs. To address high performance variability in production environments, we repeat the benchmarks across I/O patterns, storage devices, and time intervals. Based on the results, we identified consistent HDF5 behaviors that appropriate configurations and operations on dataset layout and file-metadata placement can improve performance significantly. We apply our findings and evaluate the tuned I/O library on two supercomputers: Summit and Cori. The results show that our tuned parameters can achieve more than 10× I/O performance speedup than that with default parameters on both systems, suggesting the effectiveness, stability, and generality of our solution.

Xie, Bing↗
DOE OSTI2022

Performance of an Astrophysical Radiation Hydrodynamics Code under Scalable Vector Extension Optimization

We present results of a performance study of an astrophysical radiation hydrodynamics code, V2D, on the Arm-based A64FX processor developed by Fujitsu. The code solves sparse linear systems, a task for which the A64FX architecture should be well suited. Here, we performed the performance analysis study on Ookami, an Apollo 80 platform utilizing the A64FX processor. We explored several compilers and performance anal-ysis packages and found the code did not perform as expected under scalable vector extension optimization, suggesting that a “deeper dive” into analyzing the code is worthwhile. However, a simple driver program that exercised basic sparse linear algebra routines used by V2D did show significant speedup with the use of the scalable vector extension optimization. We present the initial results from the study which used V2D on a relatively simple test problem that emphasized the repeated solution of sparse linear systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Design and Implementation of Automated Characterization of T-type based Power Module for PV Inverter Reliability Assessment

Reliability of power electronics holds the key for future power and energy systems since it is essential for system integration with renewables and energy storage systems. Variation of power module characteristics over the converter’s operational lifetime is a critical indicator to assess its reliability. Device characterization consists of different steps to collect, process, and visualize results, which is usually time-consuming, especially for power modules based on a non-phase-leg configuration, such as T-type circuits, widely applied for PV inverters. To reduce the time, ensure repeatability, and guarantee consistency, an automated test bench can be helpful. This paper focuses on a T-type-based power module and proposes a unique characterization platform and corresponding automation procedure and implementation. Considering the major characterization difference between T-type power modules over the conventional phase-leg power module, first, the special consideration for static characterization is highlighted. Second, the unique dynamic characterization design associated with the T-type power module is described. Finally, the automation of the power module characterization and the test platform is presented along with results and special considerations.

Siraj, Ahmed↗
DOE OSTI2023

Efficient GPU Implementation of Automatic Differentiation for Computational Fluid Dynamics

Many scientific and engineering applications require repeated calculations of derivatives of output functions with respect to input parameters. Automatic Differentiation (AD) is a method that automates derivative calculations and can significantly speed up code development. In Computational Fluid Dynamics (CFD), derivatives of flux functions with respect to state variables (Jacobian) are needed for efficient solutions of the nonlinear governing equations. AD of flux functions on graphics processing units (GPUs) is challenging as flux computations involve many intermediate variables that create high register pressure and require significant memory traffic because of the need to store the derivatives. This paper presents a forward-mode AD method based on multivariate dual numbers that addresses these challenges and simultaneously reduces the floating-point operation count. The dimension of the multivariate dual numbers is optimized for performance. The flux computations are restructured to minimize the number of temporary variables and reduce register pressure. For effective utilization of memory bandwidth, shared memory is used to store the local flux Jacobian. This AD implementation is compared with several other Jacobian implementations on an NVIDIA V100 GPU (V100). For three-dimensional perfect-gas compressible-flow equations implemented in a practical CFD code, the AD implementation of a flux Jacobian based on multivariate dual numbers of dimension 5 outperforms all other GPU AD implementations on V100. Its performance is comparable with the optimized hand-differentiated version. Finally, the implementation achieves 75% of the peak floating-point throughput and 61 % of the peak global device memory bandwidth usage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Fabrication and Testing of a Stainless Steel Quartz Coaxial Cable Structure for High Temperature Measurement

This paper presents a stainless-steel quartz coaxial cable structure for distributed sensing of high temperatures. The coaxial cable sensor uses stainless steel as the inner and outer conductors and quartz as the insulator in order to achieve mechanical strength and temperature resilience. Girdle-shaped reflectors are fabricated on the quartz tubing by CNC grinding and CO 2 laser resurfacing. The sensor operates by measuring the temperature dependent change in the effective electromagnetic length between the two adjacent reflectors on the quartz tubing. A retaining collar is fabricated at the tip of the quartz tubing by 3D printing and laser resurfacing to secure the connection between the sensor and the signal cable. The prototype sensor was tested for high temperature measurements up to 600°C, and the performance characteristics of the sensor such as sensitivity, resolution uncertainty, repeatability, and stability were estimated based on the test results.

Jiao, Xinyu↗
DOE OSTI2023

Effectiveness and predictability of in-network storage cache for Scientific Workflows

Large scientific collaborations often have multiple scientists accessing the same set of files while doing different analyses, which create repeated accesses to the large amounts of shared data located far away. These data accesses have long latency due to distance and occupy the limited bandwidth available over the wide-area network. To reduce the wide-area network traffic and the data access latency, regional data storage caches have been installed as a new networking service. To study the effectiveness of such a cache system in scientific applications, we examine the Southern California Petabyte Scale Cache for a high-energy physics experiment. By examining about 3TB of operational logs, we show that this cache removed 67.6% of file requests from the wide-area network and reduced the traffic volume on wide-area network by 12. 3TB (or 35.4%) an average day. The reduction in the traffic volume (35.4%) is less than the reduction in file counts (67.6%) because the larger files are less likely to be reused. Due to this difference in data access patterns, the cache system has implemented a policy to avoid evicting smaller files when processing larger files. We also build a machine learning model to study the predictability of the cache behavior. Tests show that this model is able to accurately predict the cache accesses, cache misses, and network throughput, making the model useful for future studies on resource provisioning and planning.

Sim, Caitlin↗
DOE OSTI2024

Facile Integration of Robots into Experimental Orchestration at Scientific User Facilities

Integration of robots into scientific user facilities, such as the National Synchrotron Light Source II, improves their efficiency and capacity. Many such facilities use the opensource Bluesky project for experimental control and orchestration. However, there remains an open challenge in deploying robotic solutions at these facilities that are reconfigurable, extensible, and compatible with pre-existing software infrastructure. Herein, we introduce a framework that uses the Robotic Operating System 2 (ROS2) and Bluesky to provide extensible robotic applications, while working under the operational constraints of a large-scale user facility. We demonstrated this framework by integrating a robotic arm to pick and place a sample holder at a beamline, recording a 90% repeatability rate. This provides the groundwork for further new robotics applications at large-scale scientific user facilities that depend on Bluesky.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The NASA ISRO SAR (NISAR) Mission - Validation of Science Measurement Requirements

The NASA ISRO Synthetic Aperture Radar (NISAR) is scheduled for launch early in 2024 from the Satish Dhawan Space Centre (SDSC), at Sriharikota, near Chennai, India. This mission is the result of a collaboration between NASA and Indian Space Research Organization (ISRO), where NASA has contributed elements of the mission such as an L-band SAR, and ISRO has contributed other elements, such as an S-band SAR. After successful launch, the NISAR mission will collect left-looking L-band SAR data over most of the Earth’s land areas twice during every 12-day exact repeat orbit. (once while in an ascending orbit direction and once while in a descending orbit direction). NASA and ISRO have individual and joint requirements on the mission that include the performance of the imaging radars onboard the spacecraft. For example, NASA must demonstrate that this L-band SAR will achieve a set of identified science measurement accuracy requirements that span Ecosystem science, Solid Earth science, and Cryosphere science disciplines. Likewise, ISRO has several applications objectives on both the L-band and S-band data from NISAR that the ISRO science team and project will be developing and testing. Pre-launch and post-launch activities have been planned to validate that these requirements are met. Here, we will discuss how the NASA plans are being executed and will present any initial results at the conference.

Chapman, Bruce↗
DOE OSTI2022

Quantum Networking and Communications at Oak Ridge National Laboratory

In this article we review recent and ongoing research in quantum communications and networking within the Quantum Information Science Section at Oak Ridge National Laboratory. Our research spans applications such as quantum key distribution as well as more fundamental aspects needed to develop scalable quantum networks including quantum repeaters and space-based quantum communications platforms.

Peters, Nicholas↗
DOE OSTI2024

Aboveground Biomass Estimation Using NISAR Simulated ALOS-2 Time Series Data

Aboveground biomass (AGB) is a critical parameter to better understand the global carbon cycle and to develop sustainable forest management. However, a large uncertainty prevails. L-band SAR data have demonstrated strong potential to accurately retrieve AGB over low-biomass regions (<100 Mg ha-1). The upcoming NASA-ISRO Synthetic Aperture Radar mission will collect data at L- and S-band over earth’s landmass with a repeat period of 12 days, allowing us to have ample data for monitoring biomass and its dynamics. One of the key science requirements of the mission is to produce annual AGB maps at 1-ha resolution with RMS accuracy of 20 Mg/ha for 80 percentage of area over low-biomass regions in Calibration/Validation sites. The NISAR biomass algorithm will generate AGB maps based on the parameterization of semi-empirical model along with NISAR time-series dual pol data (HH and HV). To calibrate and validate the model for mission requirements, the mission will use reference estimates of AGB produced from ground inventory plots and airborne LiDAR data collected over selected sites distributed across different global ecoregions. This paper presents the initial results of the calibration/validation of the NISAR AGB retrieval algorithm over the Lenoir Landing (LENO), Alabama, USA site using NISAR simulated ALOS-2 time series data. Five multi-temporal dual-pol HH and HV NISAR Simulated ALOS 2 data collections were used as input to assess the performance of the model. The model AGB retrieval results shows that the NISAR model was able to achieve RMS accuracy within 20 Mg/ha.

Ramachandran, Naveen [Jet Propulsion Laboratory, C↗
DOE OSTI2022

MICCO: An Enhanced Multi-GPU Scheduling Framework for Many-Body Correlation Functions

Calculation of many-body correlation functions is one of the critical kernels utilized in many scientific computing areas, especially in Lattice Quantum Chromodynamics (Lattice QCD). It is formalized as a sum of a large number of contraction terms each of which can be represented by a graph consisting of vertices describing quarks inside a hadron node and edges designating quark propagations at specific time intervals. Due to its computation- and memory-intensive nature, real-world physics systems (e.g., multi-meson or multi-baryon systems) explored by Lattice QCD prefer to leverage multi-GPUs. Different from general graph processing, many-body correlation function calculations show two specific features: a large number of computation-/data-intensive kernels and frequently repeated appearances of original and intermediate data. The former results in expensive memory operations such as tensor movements and evictions. The latter offers data reuse opportunities to mitigate the data-intensive nature of many-body correlation function calculations. However, existing graph-based multi-GPU schedulers cannot capture these data-centric features, thus resulting in a sub-optimal performance for many-body correlation function calculations. To address this issue, this paper presents a multi-GPU scheduling framework, MICCO, to accelerate contractions for correlation functions particularly by taking the data dimension (e.g., data reuse and data eviction) into account. This work first performs a comprehensive study on the interplay of data reuse and load balance, and designs two new concepts: local reuse pattern and reuse bound to study the opportunity of achieving the optimal trade-off between them. Based on this study, MICCO proposes a heuristic scheduling algorithm and a machine-learning-based regression model to generate the optimal setting of reuse bounds. Specifically, MICCO is integrated into a real-world Lattice QCD system, Redstar, for the first time running on multiple GPUs. The evaluation demonstrates MICCO outperforms other state-of-art works, achieving up to 2.25× speedup in synthesized datasets, and 1.49× speedup in real-world correlation functions.

Wang, Qihan↗
DOE OSTI2024

SMARTER Rules-Based Distributed Deconfliction of ADMS Applications

A conceptual numerical methodology derived from Grid Architecture principles is introduced for deconflicting setpoints issued by multiple advanced distribution management system applications. The methodology applies technical, economic, environmental, and social rules to eliminate non-viable combinations. The concept of temporal equipment controls budgets is introduced to preserve the health of physical assets and avoid equipment damage through repeated controls cycling. The rules are combined with a multi-criteria decision-making framework to select a near-optimal set of deconflicted setpoints using a set of qualitative and quantitative decision criteria selected by the distribution system operator. Numerical results are demonstrated on the IEEE 123-bus test feeder for three competing applications. Three alternative distributed schemes are used to decompose the problem: by topological area, by phase, and fully decentralized. The fully decentralized implementation is shown to yield near-optimal deconfliction results with significantly reduced computational time.

Anderson, Alexander A.↗
DOE OSTI2026

Extended Accelerated Stress Testing of Lamination-Free Edge-Sealed Photovoltaic Minimodules

Lamination-free minimodules are constructed with silicon solar cells between glass sheets and an edge seal of polyisobutylene and silicone. These samples are stressed using a repeated sequential testing sequence including ultraviolet-containing simulated solar spectrum light exposure at elevated temperature, damp heat, humidity freeze, and thermal cycling adapted from the International Electrotechnical Commission (IEC) TS 63209-2:2022. The minimodule performance throughout the stressing is characterized by flash testing and electroluminescence imaging. Results are compared to conventional laminated minimodules using the same type of solar cells. The lamination-free minimodules experience up to 8% power loss compared to roughly 3% for the laminated versions. However, those losses, dominated by current and fill factor, are caused by glass soiling and busbar ribbon separation on the cells. When glass is replaced and the stressed cells are contacted with probes bypassing the delaminated ribbons, the initial performance is recovered, and overall losses of the lamination-free samples become negligible.

14 SOLAR ENERGY↗
DOE OSTI2025

Design and Analysis of a Mutual Inductance Level Sensor for Liquid Metals

Here, this article describes the design and analysis of an electromagnetic level sensor for use in high-temperature liquid metal systems. The mutual inductance level sensor (MILS) described in this work was fabricated using two single-conductor mineral insulated cables wrapped in a bifilar fashion around a stainless steel tube core and was housed in an isolating thimble that preserved the pressure boundary of the test vessel. Two sensor variations were fabricated that differ only in active length, 1016 and 1778 mm. Experimental data were collected using the 1016-mm sensor (MILS-MKII-040) that demonstrated a sensitivity of 9.2 μ V/mm in a room temperature testing stand that used solid aluminum as a surrogate for liquid metal. Experimental data were collected using the 1778-mm sensor (MILS-MKII-070) that demonstrated a sensitivity of 6.9 μ V/mm in the high-temperature (300 ° C) liquid sodium environment at the mechanisms engineering test loop (METL) of Argonne National Laboratory. The sensor performance was found to be repeatable over the course of several months, with roughly ±1% deviation from nominal output. Finite element models were developed in COMSOL Multiphysics that fully describe each test setup, and the models were validated using experimental data. The validated COMSOL models were used to perform an array of analyses that examined the performance of the sensor in differing environments. Maximizing the coil diameter inside the isolating thimble was found to maximize the signal and sensitivity of the sensor. An optimal operating frequency was found near 1000 Hz using both experimental data and COMSOL. The influence of a metallic thimble surrounding the sensor and a metallic sensor core was quantified and found to be negligible at the optimal operating frequency. The sensitivity of the sensor was quantified when monitoring the level of additional liquid metals. These include lead, lead-bismuth eutectic (LBE), sodium-potassium alloy (NaK), and lithium (in addition to sodium). The sensitivities were quantified using liquid metal properties at 350 ° C and 650 ° C. The geometry of the test stand model, all material properties used in the model, and the results are presented in a manner that allows the reader can replicate the model and perform additional analyses.

COMSOL↗