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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Influences of Cloud Microphysics on the Components of Solar Irradiance in the WRF-Solar Model

An accurate forecast of Global Horizontal solar Irradiance (GHI) and Direct Normal Irradiance (DNI) in cloudy conditions remains a major challenge in the solar energy industry. This study focuses on the impact of cloud microphysics on GHI and its partition into DNI and Diffuse Horizontal Irradiance (DHI) using the Weather Research and Forecasting model specifically designed for solar radiation applications (WRF-Solar) and seven microphysical schemes. Three stratocumulus (Sc) and five shallow cumulus (Cu) cases are simulated and evaluated against measurements at the US Department of Energy’s Atmospheric Radiation Measurement (ARM) user facility, Southern Great Plains (SGP) site. Results show that different microphysical schemes lead to spreads in simulated solar irradiance components up to 75% and 350% from their ensemble means in the Cu and Sc cases, respectively. The Cu cases have smaller microphysical sensitivity due to a limited cloud fraction and smaller domain-averaged cloud water mixing ratio compared to Sc cases. Cloud properties also influence the partition of GHI into DNI and DHI, and the model simulates better GHI than DNI and DHI due to a non-physical error compensation between DNI and DHI. The microphysical schemes that produce more accurate liquid water paths and effective radii of cloud droplets have a better overall performance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Prescribing the aerosol effective radiative forcing in the Simple Cloud-Resolving E3SM Atmosphere Model v1

Aerosol effective radiative forcing critically influences climate projections but remains poorly constrained. Using the Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM) v1 configuration, we assess the sensitivity of the radiative forcing due to anthropogenic aerosol changes using a simplified prescribed aerosol scheme (SPA) derived from E3SM v3. Nudged simulations at 3 and 12 km horizontal grid spacings reveal a more negative aerosol forcing than the reference 100 km E3SM v3 whence the SPA properties are derived. The resulting globally averaged aerosol forcing signal is largely due to aerosol–cloud interactions and exhibits little overall resolution sensitivity, while hints of resolution sensitivity appear regionally between the 3 and 12 km runs. While the default SPA scheme overestimates cloud droplet dependence on aerosols, parameterization adjustments in the activation process reconcile forcing estimates with the reference model. Our results demonstrate the ability to use a prescribed aerosol scheme to hold aerosol forcing to a desired strength across resolutions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Transitory sensitivity in automatic chemical kinetic mechanism analysis

Abstract Detailed chemical kinetic mechanisms are necessary for resolving many important chemical processes. As the chemistry of smaller molecules has become better grounded and quantum chemistry calculations have become cheaper, kineticists have become interested in constructing progressively larger kinetic mechanisms to model increasingly complex chemical processes. These large kinetic mechanisms prove incredibly difficult to refine and time‐consuming to interpret. Traditional sensitivity analysis on a large mechanism can range from inconvenient to practically impossible without special techniques to reduce the computational cost. We first present a new time‐local sensitivity analysis we term transitory sensitivity analysis. Transitory sensitivity analysis is demonstrated in an example to accurately identify traditionally sensitive reactions at an 18,000x speed up over traditional sensitivities. By fusing transitory sensitivity analysis with more traditional time‐local branching, pathway, and cluster analyses, we develop an algorithm for efficient automatic mechanism analysis. This automatic mechanism analysis at a time point is able to identify the reactions a target is most sensitive to using transitory sensitivity analysis and then propose hypotheses why the reaction might be sensitive using branching, pathway, and cluster analyses. We implement these algorithms within the reaction mechanism simulator (RMS) package, which enables us to report the automatic mechanism analysis results in highly readable text formats and in molecular flux diagrams.

Johnson, Matthew S.↗
DOE OSTI2023

Simulation of compound flooding in Japan using a nationwide model

For this study, a high-resolution, summit-to-sea unstructured-grid model was used to simulate two compound flooding events in different geomorphic settings in Japan: the July 2012 flood in Kumamoto city and July 2018 flood in Okayama City, both caused by a torrential rainfall during seasonal Meiyu front but otherwise exhibiting quite different compound flood characteristics. The model shows good performance in simulating flooding extent; e.g., the Hit Rate for the inundation event in 2018 exceeds 0.9. Sensitivity tests were conducted to determine the roles/significance of levee structures along major rivers in coastal regions. Our results indicate that riverine and oceanic factors as well as levees significantly contribute to the observed flooding extents, and we are able to quantify the contributions from each factor at different locations. The model has been implemented operationally as the first nationwide 3-day compound flooding forecast system for Japan.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Diffuse back-illumination temperature imaging (DBI-TI), a novel soot thermometry technique

To meet stringent emissions regulations on soot emissions, it is critical to further advance the fundamental understanding of in-cylinder soot formation and oxidation processes. Among several optical techniques for soot quantification, diffuse back-illumination extinction imaging (DBI-EI) has recently gained traction mainly due to its ability to compensate for beam steering, which if not addressed, can cause unacceptably high measurement uncertainty. Until now, DBI-EI has only been used to measure the amount of soot along the line of sight, and here, we extend the capabilities of a DBI-EI setup to also measure in-cylinder soot temperature. This proof of concept of diffuse back-illumination temperature imaging (DBI-TI) as a soot thermometry technique is presented by implementing DBI-TI in a single cylinder, heavy-duty, optical diesel engine to provide 2-D line-of-sight integrated soot temperature maps. The potential of DBI-TI to be an accurate thermometry technique for use in optical engines is analyzed. The achievable accuracy is due in part to simultaneous measurement of the soot extinction, which circumvents the uncertainty in dispersion coefficients that depend on the optical properties of soot and the wavelength of light utilized. Analysis shows that DBI-TI provides temperature estimates that are closer to the mass-averaged soot temperature when compared to other thermometry techniques that are more sensitive to soot temperature closer to the detector. Furthermore, uncertainty analysis and Monte Carlo (MC) simulations provide estimates of the temperature measurement errors associated with this technique. The MC simulations reveal that for the light intensities and optical densities encountered in these experiments, the accuracy of the DBI-TI technique is comparable or even better than other established optical thermometry techniques. Thus, DBI-TI promises to be an easily implementable extension to the existing DBI-EI technique, thereby extending its ability to provide comprehensive line-of-sight integrated information on soot.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Spatial Mapping of Valence Excited-State Landscapes Using Time-Resolved Shake-Down Spectroscopy

Time-resolved X-ray photoelectron spectroscopy (XPS) is used to track the photodissociation dynamics of 2-iodothiophene following 262 nm excitation. The transient XPS features include both direct ionization of the initially populated excited states and pronounced satellite peaks arising from shake-down processes. While the direct ionization signals exhibit only minimal energy shifts during C−I bond cleavage, the shake-down transitions undergo a substantial, 5 eV, shift over the reaction coordinate. By correlating these shifts with simulated C−I bond lengths, a direct structural mapping is established that reveals the exceptional sensitivity of shake-down channels to molecular geometry. These results demonstrate that shake-down transitions provide a new and powerful probe of ultrafast structural dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Thermodynamic Basis for the Stabilization of Helical Peptoids by Chiral Sidechains

Peptoids are a class of highly customizable biomimetic foldamers that retain properties from both proteins and polymers. It has been shown that peptoids can adopt peptide-like secondary structures through the careful selection of sidechain chemistries, but the underlying conformational landscapes that drive these assemblies at the molecular level remain poorly understood. Given the high flexibility of the peptoid backbone, it is essential that methods applied to study peptoid secondary structure formation possess the requisite sensitivity to discriminate between structurally similar yet energetically distinct microstates. In this work, a generalizable simulation scheme is used to robustly sample the complex folding landscape of various 12mer polypeptoids, resulting in a predictive model that links sidechain chemistry with preferential assembly into one of 12 accessible backbone motifs. Using a variant of the metadynamics sampling method, four peptoid dodecamers are simulated in water: sarcosine, N-(1-phenylmethyl)glycine (Npm), (S)-N-(1-phenylethyl)glycine (Nspe), and (R)-N-(1-phenylethyl)glycine (Nrpe)–to determine the underlying entropic and energetic impacts of hydrophobic and chiral peptoid sidechains on secondary structure formation. Our results indicate that the driving forces to assemble Nrpe and Nspe sequences into polyproline type-I helices in water are found to be enthalpically driven, with small benefits from an entropic gain for isomerization and steric strain due to the presence of the chiral center. The minor entropic gains from bulky chiral sidechains in Nrpe- and Nspe-containing peptoids can be explained through increased configurational entropy in the cis state. However, overall assembly into a helix is found to be overall entropically unfavorable. Furthermore, these results highlight the importance of considering the many various competing interactions in the rational design of peptoid secondary structure building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics

Transparent ferroelectrics with high linear electro-optic (EO) coefficients are critical for advanced electro-optical devices. However, achieving optical transparency in ferroelectric ceramics remains challenging due to visible light scattering caused by defects such as domain walls, grain boundaries, and pores. Here, we report the successful fabrication of transparent ferroelectric ceramics through innovative chemical composition design and an advanced two-step sintering process in the La-doped Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 system. The optical transparency, which is near the theoretical upper limit, can be attributed to the wide band gap and the minimization of light scattering of defects. By minimizing porosity and engineering grain/domain sizes to differ significantly from the wavelengths of visible light, we suppress scattering, achieving optical transparency near the theoretical upper limit. Strikingly, these ceramics exhibit an ultrahigh linear EO coefficient of ∼1417 pm/V, over 65 times greater than that of LiNbO 3 single crystals, the current industry standard. We attribute this exceptional performance to dynamic atomistic polar structures within switchable, thermally stable domains, which enhance electronic polarization sensitivity. This mechanism is corroborated by dielectric spectroscopy, high-resolution transmission electron microscopy and simulation. Our findings offer insights into the design of cost-effective transparent materials with exceptional EO properties, paving the way for next-generation electro-optical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Optimization-based trip chain emulation for electrified ride-sourcing charging demand analyses

Range anxiety remains one of the key concerns for ride-sourcing drivers to adopt battery electric vehicles (BEVs). To investigate the feasibility of using BEVs for ride-sourcing services, we propose an optimization-based methodology to estimate the daily driving trip patterns of ride-sourcing vehicles based on widely available non-identifiable trip data. Furthermore, we investigate the charging needs of electrified ride-sourcing vehicles using agent-based simulation. The methodologies are illustrated through a case study in the city of Chicago. Through sensitivity analysis on driver working hours and initial charging status, we quantify the range of daily average vehicle miles traveled (VMT) per car and identify the hot spots of current public charging demand and potential unsatisfied charging demand. This study can be used to determine the priorities of future charging infrastructure investment to further mitigate range anxiety and promote the adoption of electrified ride-sourcing services

42 ENGINEERING↗
DOE OSTI2022

In-flight polarization angle calibration for LiteBIRD: blind challenge and cosmological implications

We present a demonstration of the in-flight polarization angle calibration for the JAXA/ISAS second strategic large class mission, LiteBIRD, and estimate its impact on the measurement of the tensor-to-scalar ratio parameter, r, using simulated data. We generate a set of simulated sky maps with CMB and polarized foreground emission, and inject instrumental noise and polarization angle offsets to the 22 (partially overlapping) LiteBIRD frequency channels. Our in-flight angle calibration relies on nulling the EB cross correlation of the polarized signal in each channel. This calibration step has been carried out by two independent groups with a blind analysis, allowing an accuracy of the order of a few arc-minutes to be reached on the estimate of the angle offsets. Both the corrected and uncorrected multi-frequency maps are propagated through the foreground cleaning step, with the goal of computing clean CMB maps. We employ two component separation algorithms, the Bayesian-Separation of Components and Residuals Estimate Tool (B-SeCRET), and the Needlet Internal Linear Combination (NILC). We find that the recovered CMB maps obtained with algorithms that do not make any assumptions about the foreground properties, such as NILC, are only mildly affected by the angle miscalibration. However, polarization angle offsets strongly bias results obtained with the parametric fitting method. Once the miscalibration angles are corrected by EB nulling prior to the component separation, both component separation algorithms result in an unbiased estimation of the r parameter. While this work is motivated by the conceptual design study for LiteBIRD, its framework can be broadly applied to any CMB polarization experiment. In particular, the combination of simulation plus blind analysis provides a robust forecast by taking into account not only detector sensitivity but also systematic effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Study of the electrothermal and MHD instabilities in exploding cylindrical foil liner

Abstract An experimental and numerical study of the plasma instabilities in an electrical exploding cylindrical Al liner is reported. The Al liner 3 mm in diameter and 10 μ m in thickness is exploded at the Qin-1 facility (450 ns, 400 kA). Various diagnostics, such as multi-frame laser shadowgraphy, an x-ray framing camera, and an x-ray backlighting system are developed. The different imaging systems are sensitive to plasma of different areal densities based on the comparison between the experiments and simulation, which reveal the dynamics of the exploding liner in more detail. The laser shadow images show the low-density plasma (∼1–2 × 10 −4 g cm −2 ) at the edge of the liner, and both the amplitude and wavelength of the plasma instabilities increase over time, which are considered to be magnetohydrodynamic (MHD) instabilities rather than electrothermal instabilities. During the ablation of the liner, quasi-periodic azimuthally correlated striations are directly observed in extreme ultraviolet (EUV) self-emission images. Meanwhile, the vertical filaments, which are electrothermal instabilities for plasma under the condition of ∂ η /∂ T < 0, are also observed in EUV self-emission images. The x-ray backlighting images of the exploding liner are obtained by placing an X -pinch load on the current-return path to serve as an x-ray point source (∼1 ns, ∼10 μ m). The x-ray backlighting results show the behavior of the high-density plasma (∼1.89 × 10 −3 g cm −2 ), which includes the transition from electrothermal to MHD instabilities. Finally, we realized a 2D MHD simulation of the exploding liner under experimental conditions, which shows good agreement with the results of the experimental perturbation.

Physics↗
DOE OSTI2023

Relative alignment between magnetic fields and molecular gas structure in molecular clouds

Here, we compare the structure of synthetic dust polarization with synthetic molecular line emission from radiative transfer calculations using a three-dimensional, turbulent collapsing-cloud magnetohydrodynamics simulation. The histogram of relative orientation (HRO) technique and the projected Rayleigh statistic (PRS) are considered. In our trans-Alfvénic (more strongly magnetized) simulation, there is a transition to perpendicular alignment at densities above ~4 × 10 3 cm –3 . This transition is recovered in most of our synthetic observations of optically thin molecular tracers; however, for 12 CO it does not occur and the PRS remains in parallel alignment across the whole observer space. We calculate the physical depth of the optical depth τ = 1 surface and find that for 12 CO it is largely located in front of the cloud mid-plane, suggesting that 12 CO is too optically thick and instead mainly probes low-volume density gas. In our super-Alfvénic simulation, the magnetic field becomes significantly more tangled, and all observed tracers tend towards no preference for perpendicular or parallel alignment. An observable difference in alignment between optically thin and optically thick tracers may indicate the presence of a dynamically important magnetic field, though there is some degeneracy with viewing angle. We convolve our data with a Gaussian beam and compare it with HRO results of the Vela C molecular cloud. We find good agreement between these results and our sub-Alfvénic simulations when viewed with the magnetic field in the plane of the sky (especially when sensitivity limitations are considered), though the observations are also consistent with an intermediately inclined magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Measurement of nuclear effects in neutrino-argon interactions using generalized kinematic imbalance variables with the MicroBooNE detector

We present a set of new generalized kinematic imbalance variables that can be measured in neutrino scattering. These variables extend previous measurements of kinematic imbalance on the transverse plane and are more sensitive to modeling of nuclear effects. We demonstrate the enhanced power of these variables using simulation and then use the MicroBooNE detector to measure them for the first time. We report flux-integrated single- and double-differential measurements of charged-current muon neutrino scattering on argon using a topology with one muon and one proton in the final state as a function of these novel kinematic imbalance variables. These measurements allow us to demonstrate that the treatment of charged current quasielastic interactions in genie version 2 is inadequate to describe data. As a result, they reveal tensions with more modern generator predictions particularly in regions of phase space where final state interactions are important.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Sea ice pattern effect on Earth’s energy budget is characterized by hemispheric asymmetry

Earth’s energy budget is sensitive to the spatial distribution of sea surface temperature and sea ice concentration (SIC) change, but the global radiative effect of changes in SIC spatial distribution has not been quantified. We show that SIC-induced radiation anomalies at the top of the atmosphere are sensitive to the location of SIC reduction in each season, which qualitatively explains how and why the effect of sea ice loss on Earth’s energy budget is determined by its spatial pattern. Idealized experiments indicate that SIC-induced surface warming is greater in the Arctic regions, resulting in a more negative Planck feedback. Global low-level cloud cover responses to Arctic and Antarctic SIC reduction are also distinct, leading to more negative SIC-cloud feedback in Arctic regions. SIC-induced albedo feedback is sensitive to latitude due to inhomogeneous solar radiation at the surface. As a result, the simulated radiative effect of SIC anomalies during 1980–2019 is dominated by variations in the spatial pattern of SIC.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Fast neutron background characterization of the future Ricochet experiment at the ILL research nuclear reactor

Abstract The future Ricochet experiment aims at searching for new physics in the electroweak sector by providing a high precision measurement of the Coherent Elastic Neutrino-Nucleus Scattering (CENNS) process down to the sub-100 eV nuclear recoil energy range. The experiment will deploy a kg-scale low-energy-threshold detector array combining Ge and Zn target crystals 8.8 m away from the 58 MW research nuclear reactor core of the Institut Laue Langevin (ILL) in Grenoble, France. Currently, the Ricochet Collaboration is characterizing the backgrounds at its future experimental site in order to optimize the experiment’s shielding design. The most threatening background component, which cannot be actively rejected by particle identification, consists of keV-scale neutron-induced nuclear recoils. These initial fast neutrons are generated by the reactor core and surrounding experiments (reactogenics), and by the cosmic rays producing primary neutrons and muon-induced neutrons in the surrounding materials. In this paper, we present the Ricochet neutron background characterization using $$^3$$ 3 He proportional counters which exhibit a high sensitivity to thermal, epithermal and fast neutrons. We compare these measurements to the Ricochet Geant4 simulations to validate our reactogenic and cosmogenic neutron background estimations. Eventually, we present our estimated neutron background for the future Ricochet experiment and the resulting CENNS detection significance. Our results show that depending on the effectiveness of the muon veto, we expect a total nuclear recoil background rate between 44 ± 3 and 9 ± 2 events/day/kg in the CENNS region of interest, i.e. between 50 eV and 1 keV. We therefore found that the Ricochet experiment should reach a statistical significance of 4.6 to 13.6 $$\sigma $$ σ for the detection of CENNS after one reactor cycle, when only the limiting neutron background is considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

DECOVALEX-2023, Task F Specification, Revision 8

This report is the revised (Revision 8) Task F specification for DECOVALEX-2023. Task F is a comparison of the models and methods used in deep geologic repository performance assessment. The task proposes to develop a reference case for a mined repository in a fractured crystalline host rock and a reference case for a mined repository in a salt formation. Teams may choose to participate in the comparison for either or both of the reference cases. For each reference case, a common set of conceptual models and parameters describing features, events, and processes that impact performance will be given, and teams will be responsible for determining how best to implement and couple the models. The comparison will be conducted in stages, beginning with a comparison of key outputs of individual process models, followed by a comparison of a single deterministic simulation of the full reference case, and moving on to uncertainty propagation and uncertainty and sensitivity analysis. This report provides background information, a summary of the proposed reference cases, and a staged plan for the analysis.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

DECOVALEX-2023 Task F Specification (Rev. 9)

This report is the revised (Revision 9) Task F specification for DECOVALEX-2023. Task F is a comparison of the models and methods used in deep geologic repository performance assessment. The task proposes to develop a reference case for a mined repository in a fractured crystalline host rock (Task F1) and a reference case for a mined repository in a salt formation (Task F2). Teams may choose to participate in the comparison for either or both reference cases. For each reference case, a common set of conceptual models and parameters describing features, events, and processes that impact performance will be given, and teams will be responsible for determining how best to implement and couple the models. The comparison will be conducted in stages, beginning with a comparison of key outputs of individual process models, followed by a comparison of a single deterministic simulation of the full reference case, and moving on to uncertainty propagation and uncertainty and sensitivity analysis. This report provides background information, a summary of the proposed reference cases, and a staged plan for the analysis.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗