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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 199 records · Page 11

Evaluating system responses to electric vehicle charging infrastructure expansion through data-driven simulation

Understanding the system responses to electric vehicle (EV) charging infrastructure expansion, including vehicle charging needs, station utilization, and energy consumption, is critical for effective planning to meet growing charging demand without unnecessary resource investment. This study evaluates the system responses to EV charging infrastructure expansion, focusing on charging needs, station utilization, and energy consumption. Using trip data from the National Household Travel Survey and origin–destination patterns, we simulated trip chains in downtown Atlanta with 10 % EV penetration. We assessed 32 scenarios involving different charging port power levels and siting strategies. Furthermore, we found that higher-power ports were more sensitive to placement, with concentrated expansion boosting station utilization more than uniform expansion. Adding high-power ports did not always increase peak energy consumption; in some cases, a few 400 kW ports reduced overall consumption compared to 150 kW ports by enabling faster charging and higher vehicle turnover.

Electric vehicle↗

A numerical study of bubble and spike velocities in shock-driven liquid metals

In this study, we use detailed continuum hydrodynamics and molecular dynamics simulations to investigate the dynamics of ejecta that are initialized with large amplitude perturbations and non-sinusoidal shapes. Insights from the simulations are used to suggest a modified expression for the velocity associated with ejected spike structures, whereas a recently suggested model explains the observed bubble velocities. Specifically, we find the asymptotic bubble velocity prediction given by Mikaelian is in excellent agreement with the simulations, when a nonlinear correction for finite amplitudes is used in that model. In contrast, existing models can overpredict observed spike velocities if they do not include the modification of the initial spike growth rates due to nonlinearities. Instead, we find that when potential flow models are corrected with a suitable nonlinear prefactor, this leads to predictions in close agreement with our simulation data. We also propose a simple empirical expression for the nonlinear correction for spike velocities which is able to reproduce results from our simulations and published experimental and simulation data over a wide range of initial conditions and Mach numbers. We discuss extensions of these models to initial interfaces with arbitrary shapes. In particular, for non-sinusoidal shapes, the bubble and spike velocities are still predicted by these models provided we use an effective wavelength λ eff which is the wavelength of an equivalent sinusoid that has the same missing area. Lastly, the issues of nonlinearity, non-standard shapes and shock Mach number addressed in this work are relevant to recent experimental campaigns involving twice-shocked targets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Testing the Jump Finding Code for NEXUS Qubit Analysis

At Fermilab, the NEXUS dilution refrigerator is repeating the same experiment from Wilen et al. 1 underground to further investigate the effect of ionizing radiation and cosmic ray muons on qubit decoherence. This refrigerator is 100m underground in the MINOS cavern to significantly lower the incident rate of cosmic ray muons, meaning the majority of incidents is due to ionizing radiation. To gain a better understanding of how the rate of ionizing radiation affects the qubits, we use 4 radiation configurations to collect data from the chip. In this work, we examine the efficiency of our jump detection code to find jumps of various sizes. We do so using simulated data with a known number of injected jumps of known sizes. These jumps are charge offsets of the qubit, thought to be due to quasiparticle poisoning. To test this, we run the jump finding code on an array of simulated data in which two main parameters, the smoothing factor and the threshold at which a charge offset is considered a jump, are changed to test an array of these parameters. We then perform a χ2 analysis to find the best combination of these two parameters.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Turbulent transport and mixing in the multimode narrowband Richtmyer-Meshkov instability

The mean momentum and heavy mass fraction, turbulent kinetic energy, and heavy mass fraction variance fields, as well as the budgets of their transport equations are examined several times during the evolution of a narrowband Richtmyer-Meshkov instability initiated by a Mach 1.84 shock traversing a perturbed interface separating gases with a density ratio of 3. The results are computed using the “quarter scale” data from four algorithms presented in the θ-group study of Thornber et al. [“Late-time growth rate, mixing, and anisotropy in the multimode narrowband Richtmyer-Meshkov instability: The θ-group collaboration,” Phys. Fluids 29, 105107 (2017)]. The present study is inspired by a previous similar study of Rayleigh-Taylor instability and mixing using direct numerical simulation data by Schilling and Mueschke [“Analysis of turbulent transport and mixing in transitional Rayleigh-Taylor unstable flow using direct numerical simulation data,” Phys. Fluids 22, 105102 (2010)]. In addition to comparing the predictions of the data from four implicit large-eddy simulation codes, the budgets are used to quantify the relative importance of the terms in the transport equations, and the balance of the terms is employed to infer the numerical dissipation. Furthermore, terms arising from the compressibility of the flow are examined, in particular the pressure-dilatation. The results are useful for validation of large-eddy simulation and Reynolds-averaged modeling of Richtmyer-Meshkov instability.

42 ENGINEERING↗

Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales

We present methods for the creation of semi-empirical quantum approaches and reactive force fields through force matching to quantum simulation data for materials under reactive conditions. Our methodologies overcome the extreme computational cost of standard Kohn-Sham Density Functional Theory (DFT) by mapping DFT computed simulation data onto functional forms with linear dependence on their parameters. This allows for quick parameterization of our models by avoiding the non-linear fitting bottlenecks associated with most molecular dynamics model development. We illustrate our approach with two different systems: (i) determination of density functional tight binding models for aqueous glycine dimerization, and (ii) determination of the Chebyshev Interactional Model for Efficient Simulation (ChIMES) reactive force field for metallic liquid carbon. In each case, we observe that our approach is easy to parametrize and yields a model that is orders of magnitude faster than DFT while largely retaining its accuracy. Overall, our methods have potential use for studying complex long time and length scale chemical reactivity at extreme conditions, where there is a significant need for computationally efficient atomistic simulations methods to aid in the interpretation and design of experiments.

Lindsey, R.↗

Improving representation of convective transport for scale‐aware parameterization: 2. Analysis of cloud‐resolving model simulations

Abstract Following Part I, in which 3‐D cloud‐resolving model (CRM) simulations of a squall line and mesoscale convective complex in the midlatitude continental and the tropical regions are conducted and evaluated, we examine the scale dependence of eddy transport of water vapor, evaluate different eddy transport formulations, and improve the representation of convective transport across all scales by proposing a new formulation that more accurately represents the CRM‐calculated eddy flux. CRM results show that there are strong grid‐spacing dependencies of updraft and downdraft fractions regardless of altitudes, cloud life stage, and geographical location. As for the eddy transport of water vapor, updraft eddy flux is a major contributor to total eddy flux in the lower and middle troposphere. However, downdraft eddy transport can be as large as updraft eddy transport in the lower atmosphere especially at the mature stage of midlatitude continental convection. We show that the single‐updraft approach significantly underestimates updraft eddy transport of water vapor because it fails to account for the large internal variability of updrafts, while a single downdraft represents the downdraft eddy transport of water vapor well. We find that using as few as three updrafts can account for the internal variability of updrafts well. Based on the evaluation with the CRM simulated data, we recommend a simplified eddy transport formulation that considers three updrafts and one downdraft. Such formulation is similar to the conventional one but much more accurately represents CRM‐simulated eddy flux across all grid scales.

Liu, Yi‐Chin↗

Comparison of Microclimate Simulated weather data to ASHRAE Clear Sky Model and Measured Data

In anticipation of emerging global urbanization and its impact on microclimate, a need exists to better understand and quantify microclimate effects on building energy use. Satisfaction of this need will require coordinated research of microclimate impacts on and from “human systems.” The Urban Microclimate and Energy Tool (Urban-MET) project seeks to address this need by quantifying and analyzing the relationships among climatic conditions, urban morphology, land cover, and energy use; and using these relationships to inform energy-efficient urban development and planning. Initial research will focus on analysis of measured and modeled energy efficiency of various building types in selected urban areas and temporal variations in energy use for different urban morphologies under different microclimatic conditions. In this report, we analyze the differences between microclimate weather data sets for the Oak Ridge National Laboratory campus produced by ENVI-met and Weather Research Forecast (WRF) models, the ASHRAE clear sky which defines the maximum amounts of solar radiation that can be expected, and measured data from a weather station on campus. Errors with climate variables and their impact on building energy consumption will be shown for the microclimate simulations to help prioritize future improvement for use in microclimate simulation impacts to energy use of buildings.

54 ENVIRONMENTAL SCIENCES↗

Gaussian kernel density functions for compositional quantification in atom probe tomography

Highlights: • A methodology for compositional quantification from atom probe tomography is proposed. • A probability density function p(x) given discrete data points is constructed. • Each atom approximated by a Gaussian function with a particular smoothing parameter. • Density Kernel functions are used to find the optimum smoothing parameter. • The method is validated by using simulated data of semiconductor materials. - Abstract: Atom probe tomography (APT) has the ability to identify the nature and position of single atoms in a material with an almost 3D atomic resolution. However, the quantification of the material composition requires an appropriate treatment of the discrete APT data. When the amount of atoms selected to quantify the composition is relatively small, the spatial resolution is enhanced but the statistical error worsens. Conversely, the increase in the number of atoms considered reduces the spatial resolution, but improving the statistics. We have developed a methodology to reach an optimum equilibrium between the positional and the statistical error in an unsupervised form using Gaussian Kernel density functions. The validity of the method has been tested using APT simulated data of semiconductor materials. It has been proved that the chemical quantification in these materials requires the appropriate selection of the smoothing parameter, obtained without user intervention. In addition, the results have been compared to the usual techniques for composition measurement from APT data (voxelization and proximity histograms), showing better precision for high spatial resolution. This work supplies a data driven methodology based in Gaussian Kernel density functions for the accurate quantification of the composition from APT data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Towards the spatial resolution of metalloprotein charge states by detailed modeling of XFEL crystallographic diffraction

Oxidation states of individual metal atoms within a metalloprotein can be assigned by examining X-ray absorption edges, which shift to higher energy for progressively more positive valence numbers. Indeed, X-ray crystallography is well suited for such a measurement, owing to its ability to spatially resolve the scattering contributions of individual metal atoms that have distinct electronic environments contributing to protein function. However, as the magnitude of the shift is quite small, about +2 eV per valence state for iron, it has only been possible to measure the effect when performed with monochromated X-ray sources at synchrotron facilities with energy resolutions in the range 2–3 × 10 −4 (Δ E / E ). This paper tests whether X-ray free-electron laser (XFEL) pulses, which have a broader bandpass (Δ E / E = 3 × 10 −3 ) when used without a monochromator, might also be useful for such studies. The program nanoBragg is used to simulate serial femtosecond crystallography (SFX) diffraction images with sufficient granularity to model the XFEL spectrum, the crystal mosaicity and the wavelength-dependent anomalous scattering factors contributed by two differently charged iron centers in the 110-amino-acid protein, ferredoxin. Bayesian methods are then used to deduce, from the simulated data, the most likely X-ray absorption curves for each metal atom in the protein, which agree well with the curves chosen for the simulation. The data analysis relies critically on the ability to measure the incident spectrum for each pulse, and also on the nanoBragg simulator to predict the size, shape and intensity profile of Bragg spots based on an underlying physical model that includes the absorption curves, which are then modified to produce the best agreement with the simulated data. This inference methodology potentially enables the use of SFX diffraction for the study of metalloenzyme mechanisms and, in general, offers a more detailed approach to Bragg spot data reduction.

59 BASIC BIOLOGICAL SCIENCES↗

The Latent Dirichlet Allocation model applied to airborne LiDAR data: A case study on mapping forest degradation associated with fragmentation and fire in the Amazon region

1. LiDAR data are being increasingly used to provide a detailed characterization of the vertical profile of forests. This characterization enables the generation of new insights on the influence of environmental drivers and anthropogenic disturbances on forest structure as well as on how forest structure influences important ecosystem functions and services. Unfortunately, extracting information from LiDAR data in a way that enables the spatial visualization of forest structure, as well as its temporal changes, is challenging due to the high dimensionality of these data. 2. In this study, we show how the Latent Dirichlet Allocation model applied to LiDAR data (LidarLDA) can be used to identify forest structural types and how the relative abundance of these forest types changes throughout the landscape. The code to fit this model is made available through the open-source r package LidarLDA in github. We illustrate the use of LidarLDA both with simulated data and data from a large-scale fire experiment in the Brazilian Amazon region. 3. Using simulated data, we demonstrate that LidarLDA accurately identifies the number of forest types as well as their spatial distribution and absorptance probabilities. For the empirical data, we found that LidarLDA detects both landscape-level patterns in forest structure as well as the strong interacting effect of fire and forest fragmentation on forest structure based on the experimental fire plots. More specifically, LidarLDA reveals that proximity to forest edge exacerbates the impact of fires, and that burned forests remain structurally different from unburned areas for at least 7 years, even when burned only once. Importantly, LidarLDA generates insights on the 3D structure of forest that cannot be obtained using more standard approaches that just focus on top-of-the-canopy information (e.g. canopy height models based on LiDAR data). 4. By enabling the mapping of forest structure and its temporal changes, we believe that LidarLDA will be of broad utility to the ecological research community.

54 ENVIRONMENTAL SCIENCES↗

Characterizing Earth Analogs in Reflected Light: Atmospheric Retrieval Studies for Future Space Telescopes

Space-based high-contrast imaging mission concepts for studying rocky exoplanets in reflected light are currently under community study. We develop an inverse modeling framework to estimate the science return of such missions given different instrument design considerations. By combining an exoplanet albedo model, instrument noise model, and ensemble Markov chain Monte Carlo sampler, we explore retrievals of atmospheric and planetary properties for Earth twins as a function of signal-to-noise ratio (S/N) and resolution (R). Our forward model includes Rayleigh-scattering, single-layer water clouds with patchy coverage, and pressure-dependent absorption due to water vapor, oxygen, and ozone. We simulate data at R = 70 and 140 from 0.4 to 1.0 μm with S/N = 5, 10, 15, and 20 at 550 nm (i.e., for HabEx/LUVOIR-type instruments). At these same S/Ns, we simulate data for WFIRST paired with a starshade, which includes two photometric points between 0.48 and 0.6 μm and R = 50 spectroscopy from 0.6 to 0.97 μm. Given our noise model for WFIRST-type detectors, we find that weak detections of water vapor, ozone, and oxygen can be achieved with observations with at least R = 70/S/N = 15 or R = 140/S/N = 10 for improved detections. Meaningful constraints are only achieved with R = 140/S/N = 20 data. The WFIRST data offer limited diagnostic information, needing at least S/N = 20 to weakly detect gases. Most scenarios place limits on planetary radius but cannot constrain surface gravity and, thus, planetary mass.

79 ASTRONOMY AND ASTROPHYSICS↗

MINERvA Experiment Open Data Release

This is an open data product that contains all the neutrino and antineutrino data from the MINERvA experiment, packaged in a way that you can use. The ultimate package will contain both neutrino and antineutrino data, and will contain both our Low energy and Medium Energy data, where the neutrino energy distributions peaked around 3GeV and 6GeV respectively. We also provide simulated data and a way to access our uncertainties on that simulation, including flux, neutrino interaction, and detector uncertainties. The data (and simulated data) has already been pre-selected to contain either a muon candidate or an electron candidate.

Collaboration, MINERvA [Fermi National Accelerator↗

Dependence of solid-liquid interface free energy on liquid structure

The Turnbull relation is widely believed to enable prediction of solid–liquid interface (SLI) free energies from measurements of the latent heat and the solid density. Ewing proposed an additional contribution to the SLI free energy to account for variations in liquid structure near the interface. In the present study, molecular dynamics (MD) simulations were performed to investigate whether SLI free energy depends on liquid structure. Analysis of the MD simulation data for 11 fcc metals demonstrated that the Turnbull relation is only a rough approximation for highly ordered liquids, whereas much better agreement is observed with Ewing’s theory. A modification to Ewing’s relation is proposed in this study that was found to provide excellent agreement with MD simulation data.

36 MATERIALS SCIENCE↗

Fully coupled simulation of cosmic reionization. II. Recombinations, clumping factors, and the photon budget for reionization

We use a fully coupled cosmological simulation including dark matter dynamics, multispecies hydrodynamics, nonequilibrium chemical ionization, flux-limited diffusion radiation transport, and a parameterized model of star formation and feedback (thermal and radiative) to investigate the epoch of hydrogen reionization in detail. In this paper, the first of several application papers, we investigate the mechanics of reionization from stellar sources forming in high-z galaxies, the utility of various formulations for the gas clumping factor on accurately estimating the effective recombination time in the intergalactic medium (IGM), and the photon budget required to achieve reionization. We also test the accuracy of the static and time-dependent models of Madau et al. as predictors of reionization completion/maintenance. We simulate a WMAP7 ΛCDM cosmological model in a 20 comoving Mpc cube, resolved with 800{sup 3} uniform fluid cells and dark matter particles. By tuning our star formation recipe to approximately match the observed high-redshift star formation rate density and galaxy luminosity function, we have created a fully coupled radiation hydrodynamical realization of hydrogen reionization, which begins to ionize at z ≈ 10 and is completed at z ≈ 5.8 without further tuning. We find that roughly two ionizing photons per H atom are required to convert the neutral IGM to a highly ionized state. After reionization concludes, we find that the quantity n-dot{sub ion}×(1 Gyr)/n{sub H} is ∼9 at z = 5, in rough agreement with measurements of the ionizing emissivity by Becker and Bolton. The complicated events during reionization that lead to this number can be generally described as inside-out, but in reality, the narrative depends on the level of ionization of the gas one attributes as being ionized. We find that the formula for the ionizing photon production rate needed to maintain the IGM in an ionized state derived by Madau et al. should not be used to predict the epoch of reionization completion because it ignores history-dependent terms in the global ionization balance which are not ignorable. We find that the time-dependent model for the ionized volume fraction Q{sub HII} is more predictive, but overestimates the redshift of reionization completion z{sub reion} by Δz ≈ 1. We propose a revised formulation of the time-dependent model that agrees with our simulation to a few percent accuracy. Finally, we use our simulation data to measure the absorption of ionizing radiation due to circumgalactic gas resolved on our mesh and find f-bar{sub esc}(CGM)≈0.7.

79 ASTRONOMY AND ASTROPHYSICS↗

Measurements of pion production in eA with the CLAS detector

Preliminary results on semi-inclusive charged pion production in eA collisions at E{sub beam}=5 GeV/c{sup 2} are presented. The data were collected using the CLAS detector, which is a multipurpose, large acceptance, magnetic spectrometer located in Hall B at the Thomas Jefferson National Accelerator Facility. Selected distributions in W, Q{sup 2}, p{sub π}, and θ{sub π} are shown for data produced using deuterium, carbon, iron and lead targets. Preliminary comparisons with data simulated using the GENIE generator are made. The motivation for this work is to provide distributions useful for tuning the hadronic final state interaction models in order to reduce uncertainties in the results extracted from current and next-generation neutrino oscillation experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Planck intermediate results: LI. Features in the cosmic microwave background temperature power spectrum and shifts in cosmological parameters

We present that the six parameters of the standard ΛCDM model have best-fit values derived from the Planck temperature power spectrum that are shifted somewhat from the best-fit values derived from WMAP data. These shifts are driven by features in Planck the Planck temperature power spectrum at angular scales that had never before been measured to cosmic-variance level precision. We have investigated these shifts to determine whether they are within the range of expectation and to understand their origin in the data. Taking our parameter set to be the optical depth of the reionized intergalactic medium Τ, the baryon density ω b , the matter density ω m , the angular size of the sound horizon θ&lowast; the spectral index of the primordial power spectrum, n s , and A s e -2τ (where A s is the amplitude of the primordial power spectrum), we have examined the change in best-fit values between a WMAP-like large angular-scale data set (with multipole moment < 800 in the Planck temperature power spectrum) and an all angular-scale data set (< 2500 Planck temperature power spectrum), each with a prior on τ of 0.07 ± 0.02. We find that the shifts, in units of the 1σ expected dispersion for each parameter, are { Δτ,ΔA s e - 2τ ,Δn s ,Δω m ,Δω b ,Δθ&lowast; } = { -1.7,-2.2,1.2,-2.0,1.1,0.9 }, with a χ2 value of 8.0. We find that this χ2 value is exceeded in 15% of our simulated data sets, and that a parameter deviates by more than 2.2σ in 9% of simulated data sets, meaning that the shifts are not unusually large. Comparing &ell; < 800 instead to &ell; > 800, or splitting at a different multipole, yields similar results. We examined the &ell; < 800 model residuals in the &ell; > 800 power spectrum data and find that the features there that drive these shifts are a set of oscillations across a broad range of angular scales. Although they partly appear similar to the effects of enhanced gravitational lensing, the shifts in ΛCDM parameters that arise in response to these features correspond to model spectrum changes that are predominantly due to non-lensing effects; the only exception is Τ, which, at fixed A s e -2τ , affects the &ell; > 800 temperature power spectrum solely through the associated change in A s and the impact of that on the lensing potential power spectrum. We also ask, "what is it about the power spectrum at &ell; < 800 that leads to somewhat different best-fit parameters than come from the full range?" We find that if we discard the data at &ell; < 30, where there is a roughly 2σ downward fluctuation in power relative to the model that best fits the full range, the &ell; < 800 best-fit parameters shift significantly towards the &ell; < 2500 best-fit parameters. In contrast, including &ell; < 30, this previously noted "low-deficit" drives n s up and impacts parameters correlated with n s , such as ω m and H 0 . As expected, the &ell; < 30 data have a much greater impact on the &ell; < 800 best fit than on the &ell; < 2500 best fit. So although the shifts are not very significant, we find that they can be understood through the combined effects of an oscillatory-like set of high-residuals and the deficit in low-power, excursions consistent with sample variance that happen to map onto changes in cosmological parameters. Finally, we examine agreement between PlanckTT data and two other CMB data sets, namely the Planck lensing reconstruction and the TT power spectrum measured by the South Pole Telescope, again finding a lack of convincing evidence of any significant deviations in parameters, suggesting that current CMB data sets give an internally consistent picture of the ΛCDM model.

79 ASTRONOMY AND ASTROPHYSICS↗

Going Forward with the Nancy Grace Roman Space Telescope Transient Survey: Validation of Precision Forward-modeling Photometry for Undersampled Imaging

The Nancy Grace Roman Space Telescope (Roman) is an observatory for both wide-field observations and coronagraphy that is scheduled for launch in the mid-2020s. Part of the planned survey is a deep, cadenced field or fields that enable cosmological measurements with type Ia supernovae (SNe Ia). With a pixel scale of 0$_.^"$11, the Wide Field Instrument will be undersampled, presenting a difficulty for precisely subtracting the galaxy light underneath the SNe. We use simulated data to validate the ability of a forward-model code (such codes are frequently also called “scene-modeling” codes) to perform precision supernova photometry for the Roman SN survey. Our simulation includes over 760,000 image cutouts around SNe Ia or host galaxies (~10% of a full-scale survey). To have a realistic 2D distribution of underlying galaxy light, we use the VELA simulated high-resolution images of galaxies. We run each set of cutouts through our forward-modeling code which automatically measures time-dependent SN fluxes. Given our assumed inputs of a perfect model of the instrument point-spread functions and calibration, we find biases at the millimagnitude level from this method in four red filters (Y106, J129, H158, and F184), easily meeting the 0.5% Roman inter-filter calibration requirement for a cutting-edge measurement of cosmological parameters using SNe Ia. Simulated data in the bluer Z087 filter shows larger ~ 2–3 mmg biases, also meeting this requirement, but with more room for improvement. Our forward-model code has been released on Zenodo.

79 ASTRONOMY AND ASTROPHYSICS↗