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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 145 records · Page 8

Enabling discovery data science through cross-facility workflows

Experimental and observational instruments for scientific research (such as light sources, genome sequencers, accelerators, telescopes and electron microscopes) increasingly require High Performance Computing (HPC) scale capabilities for data analysis and workflow processing. Next-generation instruments are being deployed with higher resolutions and faster data capture rates, creating a big data crunch that cannot be handled by modest institutional computing resources. Often these big data analysis pipelines also require near real-time computing and have higher resilience requirements than the simulation and modeling workloads more traditionally seen at HPC centers. While some facilities have enabled workflows to run at a single HPC facility, there is a growing need to integrate capabilities across HPC facilities to enable cross-facility workflows, either to provide resilience to an experiment, increase analysis throughput capabilities, or to better match a workflow to a particular architecture. In this paper we describe the barriers to executing complex data analysis workflows across HPC facilities and propose an architectural design pattern for enabling scientific discovery using cross-facility workflows that includes orchestration services, application programming interfaces (APIs), data access and co-scheduling.

Antypas, Katerina B.↗

Intelligent experiments through real-time AI: Fast Data Processing and Autonomous Detector Control for sPHENIX and future EIC detectors (Phase-I)

With an ever increasing demand for high precision data from modern detectors for discovery science and precision measurements, all major high energy nuclear and particle experiments, current and future, are facing the challenge on how to deal with the large volume of raw data generated from sophisticated state-of-the-art detectors in high rate collisions. These goals need to be balanced with available hardware and cost limits on DAQ (Data AcQuisition system) bandwidth and offline computing resources to capture, store and process the signal events. Two prototypical examples are the upcoming sPHENIX experiment, the DOE next generation heavy ion physics experiment at the Relativistic Heavy Ion Collider at BNL, and the future EIC experiments that are planned to be online circa 2030.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Adaptive simulations enable computational design of electron beam processing of nanomaterials with supersonic micro-jet precursor

Focused Electron Beam Induced Processing (FEBIP) is a powerful tool for the “direct-write” of nanomaterials with the possibility of atomistic control on suspended 2D material substrates. FEBIP capabilities have been significantly expanded by using a localized jet-based delivery of precursors, and especially when a thermally energized supersonic micro-jet enhances the delivery of mass flux along with controlling the far-from-equilibrium thermodynamic state of adsorbed adatoms. The possibilities of growing nanomaterials with “dialed-in” composition with ultra-high growth rates and aspect ratios up to 100:1 have been demonstrated using the supersonic micro-jet-FEBIP. Bringing this scientific discovery to the level of maturity required for practical applications in additive nanomanufacturing requires simulation tools that are capable of capturing the complex flow physics of micro-jet-substrate interactions that bridge a wide range of flow regimes from the high-density gas micro-jet expanding into the vacuum environment of FEBIP. To address this significant computational challenge, a new approach has been developed and described in this work for a multiscale adaptive DSMC (Direct Simulation Monte Carlo) algorithm to predict the micro-jet gas dynamics in an FEBIP environment, spanning the full range of flow regimes from low Knudsen (Kn) number O(0.01) continuum flow to high Kn of O(10) for the molecular flow within a unified computational framework. Here, the fundamental principles of the adaptive DSMC algorithm are described, its viability as a DSMC technique is demonstrated, and computational improvements for the benchmark cases are discussed in the context of advancing 3D nanofabrication with FEBIP. Ultimately, combining the first principle simulations via adaptive DSMC with the complementary experimental data will enable the creation of the powerful CAD tools for in silico design and optimal operation of micro-jet-FEBIP.

36 MATERIALS SCIENCE↗

Hybrid particle-spectral method for kinetic plasma simulations

A hybrid model for numerical solutions of the Vlasov–Poisson equations is presented, which blends spectral and particle approaches. The model splits the distribution function for plasma species into both spectral and particle representations in the velocity space to combine the advantages of each approach. The spectral representation leverages asymmetrically weighted Hermite basis, whereas the particle representation leverages the particle-in-cell method. Configuration phase space is decomposed with the Fourier method, which is well suited for periodic problems. We derive conservation equations for mass, momentum, and energy for the proposed combined method. It is shown that the coupling error between the two methods is absent in the semi-discrete setting (not taking into account time discretization). Finally, numerical test cases are presented simulating a weak electron beam interaction with plasma, leading to beam–plasma instability. The initially localized electron beam evolved into a highly non-equilibrium distribution function in the velocity space. A small growth rate and the resonance nature of instability make it difficult to obtain accurate solutions for purely particle methods due to noise, which falls as ∼1/Np with a number of particles. At the same time, purely spectral methods may require a large number of modes to capture the highly non-equilibrium state of the evolved beam. We show that the hybrid method is well suited for such problems: it reproduces the linear stage as well as nonlinear dynamics with sufficient accuracy using a highly non-equilibrium distribution function.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Lyα Observations of Comet C/2013 A1 (Siding Spring) Using MAVEN IUVS Echelle

The close approach of comet C/2013 A1 (Siding Spring) to Mars in 2014 October provided a unique opportunity to observe a dynamically new Oort cloud comet with potential for interaction with a planet’s atmosphere. The water-originating hydrogen coma of the comet extended to over 20 million km from the nucleus. Determining the properties of this coma contributes to characterizing the comet’s water content and production rate. The present study analyzes a unique data set of high spectral resolution UV observations of comet C/2013 A1 Siding Spring measured by the Mars Atmosphere and Volatile Evolution spacecraft. The Siding Spring observations capture Lyα emissions from the Martian corona, the interplanetary medium, as well as the cometary H and D reservoirs. The isolated cometary spectra are analyzed to reveal a velocity distribution of H atoms that are consistent with model estimates of H{sub 2}O photodissociated H emissions and of OH photodissociated H emissions, Doppler shifted from the main comet H emission line center by 18 km s{sup −1} and 8 km s{sup −1}, respectively. The variations in comet H brightness with distance from the nucleus are used to constrain cometary water production to a rate of 0.5 × 10{sup 28} molecules s{sup −1} at a time when Siding Spring was at 1.5 au, pre-perihelion.

79 ASTRONOMY AND ASTROPHYSICS↗

Scalable 3D reconstruction for X-ray single particle imaging with online machine learning

X-ray free-electron lasers offer unique capabilities for measuring the structure and dynamics of biomolecules, helping us understand the basic building blocks of life. Notably, high-repetition-rate free-electron lasers enable single particle imaging, where individual, weakly scattering biomolecules are imaged under near-physiological conditions with the opportunity to access fleeting states that cannot be captured in cryogenic or crystallized conditions. Existing X-ray single particle reconstruction algorithms, which estimate the particle orientation for each image independently, are slow and memory-intensive when handling the massive datasets generated by emerging free-electron lasers. Here, we introduce X-RAI (X-Ray single particle imaging with Amortized Inference), an online reconstruction framework that estimates the structure of 3D macromolecules from large X-ray single particle datasets. X-RAI consists of a convolutional encoder, which amortizes pose estimation over large datasets, as well as a physics-based decoder, which employs an implicit neural representation to enable high-quality 3D reconstruction in an end-to-end, self-supervised manner. We demonstrate that X-RAI achieves state-of-the-art performance for small-scale datasets in simulation and challenging experimental settings and demonstrate its unprecedented ability to process large datasets containing millions of diffraction images in an online fashion. These abilities signify a paradigm shift in X-ray single particle imaging towards real-time reconstruction.

Computer science↗

All-day fresh water harvesting by microstructured hydrogel membranes

Abstract Solar steam water purification and fog collection are two independent processes that could enable abundant fresh water generation. We developed a hydrogel membrane that contains hierarchical three-dimensional microstructures with high surface area that combines both functions and serves as an all-day fresh water harvester. At night, the hydrogel membrane efficiently captures fog droplets and directionally transports them to a storage vessel. During the daytime, it acts as an interfacial solar steam generator and achieves a high evaporation rate of 3.64 kg m −2 h −1 under 1 sun enabled by improved thermal/vapor flow management. With a homemade rooftop water harvesting system, this hydrogel membrane can produce fresh water with a daily yield of ~34 L m −2 in an outdoor test, which demonstrates its potential for global water scarcity relief.

54 ENVIRONMENTAL SCIENCES↗

A comparison of machine learning methods to classify radioactive elements using prompt-gamma-ray neutron activation data

The detection of illicit radiological materials is critical to establishing a robust second line of defence in nuclear security. Neutron-capture prompt-gamma activation analysis (PGAA) can be used to detect multiple radioactive materials across the entire Periodic Table. However, long detection times and a high rate of false positives pose a significant hindrance in the deployment of PGAA-based systems to identify the presence of illicit substances in nuclear forensics. In the present work, six different machine-learning algorithms were developed to classify radioactive elements based on the PGAA energy spectra. The model performance was evaluated using standard classification metrics and trend curves with an emphasis on comparing the effectiveness of algorithms that are best suited for classifying imbalanced datasets. We analyse the classification performance based on Precision, Recall, F1-score, Specificity, Confusion matrix, ROC-AUC curves, and Geometric Mean Score (GMS) measures. The tree-based algorithms (Decision Trees, Random Forest and AdaBoost) have consistently outperformed Support Vector Machine and K-Nearest Neighbours. Based on the results presented, AdaBoost is the preferred classifier to analyse data containing PGAA spectral information due to the high recall and minimal false negatives reported in the minority class.

97 MATHEMATICS AND COMPUTING↗

Gravitational wave background from mergers of large primordial black holes

The Peters formula, which tells how the coalescence time of a binary system emitting gravitational radiation is determined by the initial size and shape of the elliptic orbit, is often used in estimating the merger rate of primordial black holes and the gravitational wave background from the mergers. Valid as it is in some interesting scenarios, such as the analysis of the LIGO-Virgo events, the Peters formula fails to describe the coalescence time if the orbital period of the binary exceeds the value given by the formula. This could underestimate the event rate of mergers that occur before the cosmic time t ~ 10 13 s. As a result, the energy density spectrum of the gravitational wave background could develop a peak, which is from mergers occurring at either t ~ 10 13 s (for black holes with mass M ≳ 10 8 M ⊙ ) or t ~ 10 26 (M/M ⊙ ) -5/3 s (for 10 5 M ⊙ ≲ M ≲ 10 8 M ⊙ ). This can be used to constrain the fraction of dark matter in primordial black holes (denoted by f) if potential probes (such as SKA and U-DECIGO) do not discover such a background, with the result f ≲ 10 -6 –10 -4 for the mass range 10– 10 9 M ⊙ . Finally, we then consider the effect of mass accretion onto primordial black holes at redshift z ~ 10, and find that the merger rate could drop significantly at low redshifts. The spectrum of the gravitational wave background thus gets suppressed at the high-frequency end. This feature might be captured by future detectors such as ET and CE for initial mass M = Script $\mathcal{O}$(10–100) M ⊙ with f ≳ 10 -4 .

79 ASTRONOMY AND ASTROPHYSICS↗

An approach to learn regulation to maximize growth and entropy production rates in metabolism

Elucidating cell regulation remains a challenging task due to the complexity of metabolism and the difficulty of experimental measurements. Here we present a method for prediction of cell regulation to maximize cell growth rate while maintaining the solvent capacity of the cell. Prediction is formulated as an optimization problem using a thermodynamic framework that can leverage experimental data. We develop a formulation and variable initialization procedure that allows for computing solutions of the optimization with an interior point method. The approach is applied to photoheterotrophic growth of Rhodospirilium rubrum using ethanol as a carbon source, which has applications to biosynthesis of ethylene production. Growth is captured as the rate of synthesis of amino acids into proteins, and synthesis of nucleotide triphoshaptes into RNA and DNA. The method predicts regulation that produces a high rate of protein and RNA synthesis while DNA synthesis is reduced close to zero in agreement with production of DNA being turned off for much of the cell cycle.

59 BASIC BIOLOGICAL SCIENCES↗

Optimizing the fuel efficiency of an opposed piston engine for electric power generation

This paper investigates the optimal crankshaft motion for an opposed piston (OP) engine in a novel hybrid architecture to maximize fuel efficiency. The OP engine was selected for this work due to its inherent thermodynamic benefits and the balanced nature of the engine which can achieve downsizing through reducing the number of cylinders rather than the individual cylinder volume. The typical geartrain required on an OP engine was exchanged for two electric motors, reducing friction loss and decoupling the crankshafts. Using the motors to control the crankshaft motion profiles, this architecture introduces capabilities to dynamically vary compression ratio, combustion volume, and scavenging dynamics. To leverage these opportunities, an optimization scheme was developed utilizing nonlinear optimization of a 0-D model to compute the crankshaft motion profile that maximizes the work generated by the system. This optimization was then iteratively coupled with a high fidelity model which supplies the cylinder flow boundary conditions. This iterative approach reduces the model complexity used in the optimal control problem (OCP) while capturing the gas exchange dynamics critical to the 2-stroke cycle of the OP engine. By using the rate of change of motor torque as the input to the OCP, the torque fluctuation in a single cycle can be limited to ensure tracking feasibility. The results show crankshaft velocity slows during the compression stroke and conversely accelerates during the expansion stroke, reducing the peak motor torque required for control and thus reducing the motor losses. The extended residence time at top dead center, however, leads to an increase in heat transfer, illustrating the trade-off between the work extraction efficiency and the indicated engine efficiency.

Engineering↗

Distributed fiber sensing systems for 3D combustion temperature field monitoring in coal-fired boilers using optically generated acoustic waves (Final Report)

In this project, we have developed and tested three kinds of fiber optic sensing systems for real time monitoring of temperature variations within an industrial scale boiler furnace. The fiber optic sensing systems target spatial and temporal distributions of high temperature profiles in a boiler furnace in fossil power plants. The reconstructed temperature profile will provide critical input for the control mechanisms to optimize the combustion process. This temperature profile will address the essential problem for fossil power plants in achieving higher efficiency and fewer pollutant emissions. Acoustic pyrometer systems have been used to reconstruct temperature field of power plant boilers based on measuring TOF (times-of-flight) of sound waves along some straight paths in a 2D cross-section of the boiler. In this project, optically generated acoustic signals from a fiber optic sensing system have replaced the acoustic signals generated from an electrical transducer. A 3D reconstruction algorithm replaced the previous 2D model. In this project, three kinds of fiber optic sensing systems have been developed and tested. They are fiber optic sensing system I, fiber optic sensing system II (Distributed Sensing System I) and fiber optic sensing system III (Distributed Sensing System II). For fiber optic sensing system I, the fiber optic ultrasound generator acts as a signal generator. A microphone, hydrophone or other electronic devices serve as a signal receiver. In this system, there are one generator and one receiver. Distance test, water temperature test, air temperature test, air temperature reconstruction, and GE ISBF pilot test were performed by Fiber optic sensing system I. The fiber optic sensing system I successfully detected temperature in all these tests. We got 2D temperature reconstruction results by using the fiber optic sensing system I and it matched the reference data. The fiber optic sensing system I successfully survived in GE ISBF boiler environment (480 °F). For fiber optic sensing system II (Distributed Sensing System I), it is an all optical ultrasound system. The fiber optic ultrasound generator acts as a signal generator. Fiber Bragg Grating (FBG) and Fabry-Perot (FP) sensor act as a signal receiver. In this system, there is one generator and one receiver. Aluminum plate temperature test, furnace high temperature test, and GE ISBF pilot test were performed by the fiber optic sensing system II. Fiber optic sensing system II successfully detected the temperature in all these tests. The fiber optic sensing system II successfully survived at up to 700 °C furnace environment and 320 °C GE ISBF boiler environment. For fiber optic sensing system III (Distributed Sensing System II), it is also an all optical ultrasound system. The fiber optic ultrasound generator acts as a signal generator. Multiple FP fiber sensors act as signal receivers. In this system, there is one generator and three receivers. Three GE ISBF pilot tests were performed by fiber optic sensing system III. The fiber optic sensing system III survived in the cold flow tests in GE’s ISBF pilot test facility. However, we didn’t get high temperature data by using this system since the nanosecond laser issues. During the period of the project, test trials, data simulation and algorithm optimization was performed successfully. For real time temperature field construction, the sampling rate must be fast enough to capture the field variations. The technology of Code-division multiple access (CDMA) is well studied which could allow parallel multiplexing, even if signals overlap in time or frequencies. Moreover, it has been known that extending the length of signal significantly improves SNR. For acoustic signals, these multiplexing techniques have also been widely used, mainly for sonar and acoustic communications. The CDMA modulation technique has been proposed and studied to guarantee high network throughput, low channel access delay and low energy consumption. We have studied the temperature field reconstruction using Gaussian Radial Basis Functions (GRBF)-based approximation approach. Reconstruction of 3D temperature field using Neural Networks with measured TOF and known propagation paths is feasible. 2D and 3D temperature field reconstruction simulation results are achieved. The milestone status is shown in Table 1. We finished milestone 1-8 and milestone 10. For milestone 9, we did three pilot tests by using the fiber optic sensing system III (Distributed Sensing System II) at GE Power. However, due to the failure of the ns laser, we did not get the temperature results. We conducted some additional tasks that were not originally proposed: 1) We fabricated a fiber optic sensing system I and did a pilot test based on this system. 2) In the proposal, we proposed two pilot tests at GE Power. In reality, we finished at least seven pilot tests at GE Power. GE Power has made a lot of efforts for supporting the pilot tests. 3) We got a simulation results based on CDMA. In summary, most of the tasks have been accomplished. The outcome of this project removed a few barriers that hinder the achievement of the final product of the distributed sensing systems. With the successful accomplishment of this project, a prototype of the fiber optic sensing system can be fabricated to attract more interests from companies and other funding agencies.

47 OTHER INSTRUMENTATION↗

Hybrid particle-spectral method for kinetic plasma simulations

A hybrid model for numerical solutions of the Vlasov–Poisson equations is presented, which blends spectral and particle approaches. The model splits the distribution function for plasma species into both spectral and particle representations in the velocity space to combine the advantages of each approach. The spectral representation leverages asymmetrically weighted Hermite basis, whereas the particle representation leverages the particle-in-cell method. Configuration phase space is decomposed with the Fourier method, which is well suited for periodic problems. We derive conservation equations for mass, momentum, and energy for the proposed combined method. It is shown that the coupling error between the two methods is absent in the semi-discrete setting (not taking into account time discretization). Finally, numerical test cases are presented simulating a weak electron beam interaction with plasma, leading to beam–plasma instability. The initially localized electron beam evolved into a highly non-equilibrium distribution function in the velocity space. A small growth rate and the resonance nature of instability make it difficult to obtain accurate solutions for purely particle methods due to noise, which falls as ~1/$\sqrt{N_p}$ with a number of particles. At the same time, purely spectral methods may require a large number of modes to capture the highly nonequilibrium state of the evolved beam. We show that the hybrid method is well suited for such problems: it reproduces the linear stage as well as nonlinear dynamics with sufficient accuracy using a highly non-equilibrium distribution function.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

In Situ, Real-Time Diagnostic to Improve the Liquid Metal Jetting Additive Manufacturing Process [Poster]

Liquid Metal Jetting (LMJ) is a metal additive manufacturing technique that involves jetting molten metal droplets at high frequencies to build solid metal parts. As an alternative to industry standard Lazer Powder Bed Fusion (LPBF) and Direct Metal Writing (DMW) techniques, LMJ poses significant advantages including no powder feed stock, no post sintering process, very high deposition rates, and the capability to print various metals. This summer, I was tasked with improving my old system to process at much higher resolution, Increasing the capture rate, and implementing this diagnostic on various LMJ setups. This system provides a vital longitudinal study to understand individual droplets in the LMJ process.

36 MATERIALS SCIENCE↗

Real-Time Data Acquisition and Processing System for MHz Repetition Rate Image Sensors

An electro-optic detector is one of the diagnostic setups used in particle accelerators. It employs an electro-optic crystal to encode the longitudinal beam charge profile in the spectrum of a light pulse. The charge distribution is then reconstructed using data captured by a fast spectrometer. The measurement repetition rate should match or exceed the machine bunching frequency, which is often in the range of several MHz. A high-speed optical line detector (HOLD) is a linear camera designed for easy integration with scientific experiments. The use of modern FPGA circuits helps in the efficient collection and processing of data. The solution is based on Xilinx 7-Series FPGA circuits and implements a custom latency-optimized architecture utilizing the AXI4 family of interfaces. HOLD is one of the fastest line cameras in the world. Thanks to its hardware architecture and a powerful KALYPSO sensor from KIT, it outperforms the fastest comparable commercial devices.

MicroTCA↗

Operando FTIR investigation of salt dynamics in Li-ion batteries during fast charging

Li-ion batteries, when charged at fast-charging rates ($>$2C), suffer from reduced lifetimes and can undergo catastrophic failure. During high-rate charging, Li-ions are unable to rapidly transport through high-loading electrodes ($>$4 mAh cm −2 ). This results in unequal charge distributions, potentials, and utilization of the active material, which can lead to Li plating. Li-ion concentration polarization, in which Li-ions deplete in the anode and accumulate in the cathode during charging, precedes Li plating. An operando FTIR-ATR graphite/NMC cell developed in this research captured Li-ion concentration polarization in real-time. During fast charging, decreases in Li-ion concentration ($>$95%) were measured at the back of the anode. This is the first verification of complete Li-ion depletion within the anode at high C-rates. The measurements also showed graphite stage transition. A P2D model was developed for comparison to the operando measurements. The measurements agreed with the model in some cases, but disparities existed at high C-rates and loadings. In the experiment, the Li-ion concentration often failed to recover to 1.2 M until several hours after charging, whereas the model Li-ion concentration rapidly recovered. The contrast between the model and experiment results indicates that further investigation is required to improve understanding of Li-ion concentration dynamics during fast charging.

25 - ENERGY STORAGE↗

A high-resolution large-eddy simulation framework for wildland fire predictions using TensorFlow

Background: Wildfires are becoming more severe, so we need improved tools to predict them over a wide range of conditions and scales. One approach towards this goal entails the use of coupled fire/atmosphere modelling tools. Although significant progress has been made in advancing their physical fidelity, existing tools have not taken full advantage of emerging programming paradigms and computing architectures to enable high-resolution wildfire simulations. Aims: The aim of this study was to present a new framework that enables landscape-scale wildfire simulations with physical representation of combustion at an affordable cost. Methods: We developed a coupled fire/atmosphere simulation framework using TensorFlow, which enables efficient and scalable computations on Tensor Processing Units. Key Results: Simulation results for a prescribed fire were compared with experimental data. Predicted fire behavior and statistical analysis for fire spread rate, scar area, and intermittency showed overall reasonable agreement. Scalability analysis was performed, showing close to linear scaling. Conclusions: While mesh refinement was shown to have less impact on global quantities, such as fire scar area and spread rate, it benefits predictions of intermittent fire behavior, buoyancy-driven dynamics, and small-scale turbulent motion. Implications: This new simulation framework is efficient in capturing both global quantities and unsteady dynamics of wildfires at high spatial resolutions.

54 ENVIRONMENTAL SCIENCES↗

A dual membrane-adsorption evaporator for solar-powered lithium extraction from complex brines

A reliable supply of lithium is required to meet the increased demand for batteries over the coming decades. In this work, we demonstrated the potential to effectively extract lithium from brines by coupling solar-powered evaporation, adsorption, and membrane technologies together. We first synthesized a three-dimensional adsorptive evaporator by coating a lithium manganese oxide material onto a cotton stick using an easily scalable, one-step method. An osmotic membrane was then installed at the root of the evaporator to enhance the lithium to magnesium selectivity, prevent scaling caused by divalent cations, and thus further increase the water evaporation flux. The operation of the dual membrane-adsorption evaporator is entirely driven by osmosis and capillary force, demanding no extra energy input. The integration of the osmotic membrane was found to increase the lithium to magnesium selectivity over 10-fold to higher than 40. The dual process also produced high lithium to calcium selectivity and proved to sustain long-term stability by self-managing its internal osmotic pressure. Last, a test was done in three simulated brine solutions with varied brine chemistry and the evaporation rate stayed high and consistent throughout the long-term test. This illustrates that this technology can be used in varied brine solutions throughout the world providing efficient lithium capture and separation from competing divalent cations.

Eskafi, Aydin F. [University of California, Berkel↗