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At least 325 records · Page 18

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NASA NTRS1993

Numerical simulation of a complete STOVL aifcraft in ground effect

The aerodynamic environment encountered by powered-lift aircraft operating in ground effect is unique among flight vehicles. It is characterized by low forward speed with embedded regions of high subsonic or supersonic jet flows. During ground effect operations, complex recirculating flows generated by the jets produce large changes in the aerodynamic loads on the flight vehicle. Analytic prediction and small-scale experimental methods have produced mixed results in this flight regime, with the result that costly full-scale powered tests are required to evaluate the performance of candidate designs. The ability to accurately predict vehicle performance without resorting to full-scale tests will be critical to future powered-lift aircraft projects. This paper summarizes efforts to predict the flow field about a powered-lift aircraft, the YAV-8B Harrier, in low level jet-borne flight by solution of the Reynolds-averaged Navier-Stokes equations. Results are compared to infrared images of the NASA YAV-8B Harrier V/STOL Systems Research Aircraft (VSRA) under similar flight conditions.

Smith, Merritt H.↗

DOE OSTI2021

Multi-Time Scale Coordinated Control and Scheduling of Inverter-Based TCLs With Variable Wind Generation

To address microgrid tie flow errors caused by wind generation variability, here we propose and develop a multi-time scale coordinated control and scheduling strategy for inverter-based thermostatically controlled loads (TCLs). First, in hour-time scale, inverter-based TCLs with adjusting temperature set-point are modeled as virtual generators to compensate tie flow deviations in the day-ahead plan. Next, in minute-time scale, virtual batteries representing operating behaviors of inverter-based TCLs with frequency control are scheduled determined by the control of virtual generators in hour-time scale. The virtual batteries are scheduled to smooth out tie flow errors corresponding to day-ahead plan and hour-time scale schedules. The multi-time scale control methods are coordinated to employ the response potential of inverter-based TCLs and response curve-based methods are proposed to control inverter-based TCLs considering the customer privacy. The multi-time scale stochastic schedules which are based on response curves of inverter-based TCLs are coordinated to accommodate wind generation variability. Simulation results demonstrate that the microgrid tie flow errors are effectively mitigated by the proposed multi-time scale coordinated control and scheduling of inverter-based TCLs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Efficient analysis of small-angle scattering curves for large biomolecular assemblies using Monte Carlo methods

Structure elucidation from small-angle scattering curves of large biomolecular assemblies is notoriously challenging. This is because the simulation of high-resolution features in the structure of large macromolecular assemblies, such as de novo protein assemblies, is computationally demanding when it needs to cover a broad range of length scales. Conventional methods, such as the numerical approximation to the Debye equation or the use of spherical harmonics, do not scale well as the size of the assembly increases, which limits their application to small structures (e.g. individual proteins). This work explores the effectiveness of a Monte Carlo method to simulate and fit scattering curves for large biomolecular assemblies spanning over ranges covering atomic and molecular detail (e.g. spacing and orientation of proteins in an assembly) as well as large-scale (hundreds of nanometres) features. Owing to its speed and scalability, it can be combined with a fitting algorithm to extract structural features from experimental small-angle scattering curves in biomolecular assemblies that are otherwise intractable for interpretation. This work first demonstrates the effectiveness of the tool using experimental small-angle X-ray scattering (SAXS) data from tile-like proteins that assemble into 1D tube-like macromolecular structures. Here, the diameter distribution of tubes is extracted from SAXS fits, and this is quantitatively compared with distributions from electron microscopy. SAXS data are also obtained from 2D sheet-like protein assemblies, and the proposed method is used to quantify structural features such as the separation distance between protein building blocks and the flexing of the sheet. An open-source implementation of the methodology is provided for use in a broad range of biological systems involving multi-scale scattering analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Synchronizing computer clocks using a local area network

Researchers completed the first tests of a method to synchronize the clocks of networked computers to the National Institute of Standards and Technology (NIST) time scale. The method uses a server computer to disseminate the time to other clients on the same local-area network. The server is synchronized to NIST using the ACTS protocol over a dial-up telephone line. The software in both the server and the parameters of this model are used to adjust the time of the local clock and the interval between calibration requests in a statistically optimum way. The algorithm maximizes the time between calibrations while at the same time keeping the time of the local clock correct within a specific tolerance. The method can be extended to synchronize computers linked over wide-area networks, and an experiment to test the performance of the algorithms over such networks is being planned.

Levine, Judah↗

DOE OSTI2025

The ICEBERG Test Stand for DUNE Cold Electronics Development

ICEBERG is a liquid argon time projection chamber at Fermilab for the purpose of testing detector components and software for the Deep Underground Neutrino Experiment (DUNE). The detector features a 1.15m x 1m anode plane following the specifications of the DUNE horizontal drift far detector and a newly installed X-ARAPUCA photodetector. The status of ICEBERG is reported along with analysis of noise, pulser, and cosmic ray data from the ninth run beginning May 2024 with the goal of advising the DUNE collaboration on the optimal wire readout electronics configuration. In addition, development of an absolute energy scale calibration method is currently underway using known sources such as cosmic ray muon Michel electrons at the ~10 MeV scale and $^{39}$Ar decay electrons at the ~100keV scale. Research into AI-based identification of such events at the data acquisition level is introduced.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRSDate not supplied

Reinforcement Learning for Spacecraft Navigation & Environment Characterization in the Planar-Restricted Two-Body Problem

As science, exploration, and commercial space missions become increasingly complex, so does the need for efficient, autonomous, and integrated spacecraft navigation and operations techniques. Key operational functions, including data collection and transmission, environment characterization, systems constraints, human factors, and navigation, often are intertwined and conflicted. Deep Reinforcement Learning (DRL) offers a framework for addressing integrated spacecraft navigation and planning in an uncertain dynamical environment. The goal of this study is to evaluate the utility of DRL for integrated spacecraft navigation and planning. This is achieved by developing a simple environmental characterization training environment in the Planar-Restricted 2-Body Problem (PR2BP), establishing benchmarks and heuristic baselines, and designing a previously unstudied Markov Decision Process (MDP) formulation. This MDP formulation enables the spacecraft DRL agents to appropriately balance navigation and actuation capabilities. The resulting DRL-derived policy exceeds a random or untrained policy and meets or exceeds the level of performance of a heuristic without actuation. In the process, valuable intuition is gained about the problem with insight into how DRL methods could scale to increasingly more realistic scenarios, including net-work design and training architectures, efficient state space representations, and methods for encouraging exploration in a parametric action space, among others.

navigation↗

DOE OSTI2021

Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD)

Here, we present a protocol for classical and nuclear quantum dynamics, in which the energies and forces are generated by the many-body expansion (MBE), and apply it to water clusters using the TTM2.1-F and MB-Pol interaction potentials at various temperatures. We carry out MBE-MD classical and nuclear quantum dynamical simulations in which the energies and forces of the full system are approximated by the 2-, 3-, and 4-body terms of the MBE expansion and compare the average potential and the vibrational density of states (VDOS) with the full simulation, i.e., the one for which no MBE is used. Our results indicate that the thermally averaged potential energy from the MBE up to the 4-body term converges with near identical behavior to the one from the full simulation. The 3-body makes a substantial contribution (~20%) to the energy, whereas the 4- body is necessary for obtaining quantitatively accurate energetics and forces, albeit making a small contribution to each (~2%). We further show that the harmonic frequencies are reproduced to within a few wavenumbers (cm -1 ) at the 4-body level, and that the slowest modes to converge with the MBE rank are those involving the strongest hydrogen bonds. Anharmonicity exacerbates this effect, so that a 4-body description of the energies and forces is needed to achieve accurate anharmonic vibrational frequencies in the hydrogen-bonded OH-stretching region. We also discuss the asymptotic scaling of the MBE-MD protocol with respect to the cost of the underlying potential energy evaluation, suggesting that electronic structure methods that scale at least as N 4 ,N being the size of the system, are needed to result in savings over the traditional full MD simulation. We anticipate that MBE-MD protocol can evolve into a powerful and practical method, which will allow for highly accurate ab initio MD simulations on a much broader range of molecular systems than can be currently handled.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Derivation of scaled surface reflectances from AVIRIS data

A method for retrieving 'scaled surface reflectances' assuming horizontal surfaces having Lambertian reflectances from spectral data collected by Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) is presented here. In this method, the integrated water vapor amount on a pixel by pixel basis is derived from the 0.94 micron and 1.14 micron water vapor absorption features. The transmission spectra of H2O, CO2, O3, N2O, CO, CH4, and O2 in the 0.4-2.5 micron region are simulated. The scattering effect due to atmospheric molecules and aerosols is modeled with the 5S computer code. The AVIRIS radiances are divided by solar irradiances above the atmosphere to obtain the apparent reflectances. The scaled surface reflectances are derived from the apparent reflectances using the simulated atmospheric gaseous transmittances and the simulated molecular and aerosol scattering data. The scaled surface reflectances differ from the real surface reflectances by a multiplicative factor. In order to convert the scaled surface reflectances into real surface reflectances, the slopes and aspects of the surfaces must be known.

Gao, Bo-Cai↗

NASA NTRS1995

A new method of presentation the large-scale magnetic field structure on the Sun and solar corona

The large-scale photospheric magnetic field, measured at Stanford, has been analyzed in terms of surface harmonics. Changes of the photospheric field which occur within whole solar rotation period can be resolved by this analysis. For this reason we used daily magnetograms of the line-of-sight magnetic field component observed from Earth over solar disc. We have estimated the period during which day-to-day full disc magnetograms must be collected. An original algorithm was applied to resolve time variations of spherical harmonics that reflect time evolution of large-scale magnetic field within solar rotation period. This method of magnetic field presentation can be useful enough in lack of direct magnetograph observations due to sometimes bad weather conditions. We have used the calculated surface harmonics to reconstruct the large-scale magnetic field structure on the source surface near the sun - the origin of heliospheric current sheet and solar wind streams. The obtained results have been compared with spacecraft in situ observations and geomagnetic activity. We tried to show that proposed technique can trace shon-time variations of heliospheric current sheet and short-lived solar wind streams. We have compared also our results with those obtained traditionally from potential field approximation and extrapolation using synoptic charts as initial boundary conditions.

Ponyavin, D. I.↗

NASA NTRS2012

The High-Resolution Wave-Propagation Method Applied to Meso- and Micro-Scale Flows

The high-resolution wave-propagation method for computing the nonhydrostatic atmospheric flows on meso- and micro-scales is described. The design and implementation of the Riemann solver used for computing the Godunov fluxes is discussed in detail. The method uses a flux-based wave decomposition in which the flux differences are written directly as the linear combination of the right eigenvectors of the hyperbolic system. The two advantages of the technique are: 1) the need for an explicit definition of the Roe matrix is eliminated and, 2) the inclusion of source term due to gravity does not result in discretization errors. The resulting flow solver is conservative and able to resolve regions of large gradients without introducing dispersion errors. The methodology is validated against exact analytical solutions and benchmark cases for non-hydrostatic atmospheric flows.

Ahmad, Nashat N.↗

DOE OSTI2023

Stream lamination and rapid mixing in a microfluidic jet for X-ray spectroscopy studies

Microfluidic mixers offer new possibilities for the study of fast reaction kinetics down to the microsecond time scale, and methods such as soft X-ray absorption spectroscopy are powerful analysis techniques. These systems impose challenging constraints on mixing time scales, sample volume, detection region size and component materials. The current work presents a novel micromixer and jet device which aims to address these limitations. The system uses a so-called ‘theta’ mixer consisting of two sintered and fused glass capillaries. Sample and carrier fluids are injected separately into the inlets of the adjacent capillaries. At the downstream end, the two streams exit two micron-scale adjoining nozzles and form a single free-standing jet. The flow-rate difference between the two streams results in the rapid acceleration and lamination of the sample stream. This creates a small transverse dimension and induces diffusive mixing of the sample and carrier stream solutions within a time scale of 0.9 microseconds. The reaction occurs at or very near a free surface so that reactants and products are more directly accessible to interrogation using soft X-ray. We use a simple diffusion model and quantitative measurements of fluorescence quenching (of fluorescein with potassium iodide) to characterize the mixing dynamics across flow-rate ratios.

Huyke, Diego A. (ORCID:0000000283356613)↗

DOE OSTI2025

Spatiotemporal Energy Cascade in Three-Dimensional Magnetohydrodynamic Turbulence

We present a new scale decomposition method to investigate turbulence in wavenumber-frequency space. Using 3D magnetohydrodynamic turbulence simulations, we show that magnetic fluctuations with time scales longer than the nonlinear time exhibit an inverse cascade toward even smaller frequencies. Low frequency magnetic fluctuations support turbulence, acting as an energy reservoir that is converted into plasma kinetic energy, the latter cascading toward large wavenumbers and frequencies, where it is dissipated. Our results shed new light on the spatiotemporal properties of turbulence, potentially explaining the origin and role of low frequency turbulent fluctuations in the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Multiscale characterization of phase change materials for building thermal energy storage applications

Phase change materials (PCMs) store and release large amounts of thermal energy because of their high latent energy storage capacity. However, long-term cyclic stability, supercooling and performance-scalability are some of the major challenges for their use in building thermal energy storage (TES) applications. Here, in this study, we present a comprehensive multiscale characterization of two commercially available organic PCMs, Puretemp 18 and Puretemp 23. At the microscale, differential scanning calorimetry (DSC) was used to characterize phase change temperature, specific heat, and latent heat. At the mesoscale, a heat flow meter apparatus (HFMA), following the ASTM C1784 standard, was employed to measure the phase change temperature, specific heat, and latent heat properties. A comparative analysis of latent heat as a function of temperature was conducted by integrating the DSC and HFMA results. At the macroscale, the thermal performance and cyclic stability of the TES system was evaluated using Puretemp 23. The TES system consisted of a finned tube heat exchanger with a storage volume of 0.0189 m 3 (5 gal), which represents a compact, real-world TES solution suitable for building energy storage. The results showed consistent thermal stability of the PCM over 200 cycles, and the supercooling temperature remained within 0.2 °C, which was not detected in smaller-scale characterization methods. Additionally, the macroscale testing methodology of the PCM revealed that the TES is able to charge and discharge stored latent energy within 2 h under a temperature differential of 16.67 °C measured between the inlet water temperature and the phase transition temperature of the PCM. The proposed multiscale PCM characterization method provides a systematic basis for comparing important thermal storage properties while also investigating the scalability, reliability and integration challenges in large scale TES applications.

Latent heat↗

DOE OSTI2021

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

We present a reduced scaling and exact reformulation of state specific complete active space second-order perturbation (CASPT2) analytical gradients in terms of the MP2 and Fock derivatives using the supporting subspace method. This work follows naturally from the supporting subspace formulation of the CASPT2 energy in terms of the MP2 energy using dressed orbitals and Fock builds. For a given active space configuration, the terms corresponding to the MP2-gradient can be evaluated with O(N5) operations, while the rest of the calculations can be computed with O(N3) operations using Fock builds, Fock gradients, and linear algebra. When tensor-hyper-contraction is applied simultaneously, the computational cost can be further reduced to O(N4) for a fixed active space size. The new formulation enables efficient implementation of CASPT2 analytical gradients by leveraging the existing graphical processing unit (GPU)-based MP2 and Fock routines. We present benchmark results that demonstrate the accuracy and performance of the new method. Example applications of the new method in ab initio molecular dynamics simulation and constrained geometry optimization are given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High-throughput quantification of quasistatic, dynamic and spall strength of materials across 10 orders of strain rates

Abstract The response of metals and their microstructures under extreme dynamic conditions can be markedly different from that under quasistatic conditions. Traditionally, high strain rates and shock stresses are achieved using cumbersome and expensive methods such as the Kolsky bar or large spall experiments. These methods are low throughput and do not facilitate high-fidelity microstructure–property linkages. In this work, we combine two powerful small-scale testing methods, custom nanoindentation, and laser-driven microflyer (LDMF) shock, to measure the dynamic and spall strength of metals. The nanoindentation system is configured to test samples from quasistatic to dynamic strain-rate regimes. The LDMF shock system can test samples through impact loading, triggering spall failure. The model material used for testing is magnesium alloys, which are lightweight, possess high-specific strengths, and have historically been challenging to design and strengthen due to their mechanical anisotropy. We adopt two distinct microstructures, solutionized (no precipitates) and peak-aged (with precipitates) to demonstrate interesting upticks in strain-rate sensitivity and evolution of dynamic strength. At high shock-loading rates, we unravel an interesting paradigm where the spall strength vs. strain rate of these materials converges, but the failure mechanisms are markedly different. Peak aging, considered to be a standard method to strengthen metallic alloys, causes catastrophic failure, faring much worse than solutionized alloys. Our high-throughput testing framework not only quantifies strength but also teases out unexplored failure mechanisms at extreme strain rates, providing valuable insights for the rapid design and improvement of materials for extreme environments.

Eswarappa Prameela, Suhas (ORCID:0000000334530184)↗

DOE OSTI2021

Investigation of Rare Earth Element Extraction from North Dakota Coal-Related Feedstocks (Phase 2 Final Technical Report)

There were four major goals of this project: i) identify promising lignite or lignite-related feedstocks with total rare earth element content above 300 parts per million (ppm), ii) evaluate at the lab and bench-scale the extractability of the REE from the material, iii) determine the processing required to generate REE concentrates in excess of 2 wt%, iv) evaluate the economic feasibility of the process and develop a pathway for commercialization. In the Phase 1 study, work was primarily focused upon resource evaluation and labscale extractability of the REE, with a preliminary techno-economic assessment (TEA) conducted, whereas in the Phase 2 work, the extraction process was conducted at the bench scale, a method for cost-effective generation of higher purity mixed REE concentrates (up to 65%) was developed, and a refined TEA on the bench-scale data for a 1,000 kg coal processing test was conducted.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

King City Asbestos Corporation (KCAC) Mine Carbon Mineralization Field Test (Final Combined Report)

The overall objective of the KCAC carbon mineralization project is to determine the most successful approaches to CO 2 mineralization of asbestos-bearing serpentinite rocks and mine waste at the closed KCAC asbestos mine. The objectives of Budget Period 1 (BP1) are to characterize the site including, mineralogical and geochemical variability in site materials, baseline conditions including CO 2 flux and local climate, and to establish the designs for the second, experimental phase of the project. As described in Section 3 of this report, all tasks outlined in the Statement of Project Objective (SOPO) have been completed or are on schedule to be completed by the end of BP1. As described in Section 4, all success criteria and milestones have been met or will be met by the end of BP1. We conclude that the findings of BP1 strongly support moving to the second phase of the project to investigate methods to increase the rate of CO 2 mineralization. CO 2 flux monitoring during BP1 established an estimated baseline uptake of CO 2 over the 142,193 m 2 KCAC mine site of 147 and 179 metric tons CO 2 /yr using dynamic closed chamber and eddy covariance monitoring methods, respectively. Mineralogical analysis shows that the loose surficial waste material contains pyroaurite and minor hydromagnesite, indicating past carbon mineralization. Sediment samples at depths below 60 cm contained ~3 wt% brucite and localized high brucite contents of ~24 wt% were measured at depth, indicating significant unreacted material at relatively shallow depths. Together, these results demonstrate that despite prolonged exposure to the atmosphere, reactive material is still present and accessible and is naturally taking up atmospheric CO 2 . However, these natural rates are still well below rates that can be achieved by applying practices that can accelerate the CO 2 mineralization reaction. Designs for the Field-Testing Phase (BP2) of the project have been established, incorporating the findings of BP1. Based on results to date we have selected two methods to accelerate the rate of CO 2 mineralization, which we refer to as the Tilling Method and the Greenhouse Method. We hypothesize that these methods can increase the CO 2 mineralization rate by up to 5 times greater than the natural background rate measured in BP1. An Initial Lifecyle Assessment (LCA) and techno-economic analysis (TEA) were conducted for these two methods. The LCA concluded that the baseline version of the Greenhouse and Tilling methods at commercial scale are expected to achieve a CDR efficiency of 97% and 71%, respectively (cumulative, over 30 years of operation). Incorporating the net CO 2 removal rates calculated in the LCA, the TEA found the levelized, 30-year costs of the baseline Greenhouse and Tilling methods to be $\$$95/t-CO 2 and $\$$119/t-CO 2 , respectively, and that costs could be brought to well below $\$$100/t-CO 2 for either method by scaling up the volume of rock utilized. An initial EH&S Risk Assessment, evaluating the potential EH&S risks of the proposed carbon mineralization methods at commercial scale, was completed by LLNL EH&S professionals for these two methods.

58 GEOSCIENCES↗