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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Brief history of agricultural systems modeling

Agricultural systems science generates knowledge that allows researchers to consider complex problems or take informed agricultural decisions. The rich history of this science exemplifies the diversity of systems and scales over which they operate and have been studied. Modeling, an essential tool in agricultural systems science, has been accomplished by scientists from a wide range of disciplines, who have contributed concepts and tools over more than six decades. As agricultural scientists now consider the "next generation" models, data, and knowledge products needed to meet the increasingly complex systems problems faced by society, it is important to take stock of this history and its lessons to ensure that we avoid re-invention and strive to consider all dimensions of associated challenges. To this end, we summarize here the history of agricultural systems modeling and identify lessons learned that can help guide the design and development of next generation of agricultural system tools and methods. A number of past events combined with overall technological progress in other fields have strongly contributed to the evolution of agricultural system modeling, including development of process-based bio-physical models of crops and livestock, statistical models based on historical observations, and economic optimization and simulation models at household and regional to global scales. Characteristics of agricultural systems models have varied widely depending on the systems involved, their scales, and the wide range of purposes that motivated their development and use by researchers in different disciplines. Recent trends in broader collaboration across institutions, across disciplines, and between the public and private sectors suggest that the stage is set for the major advances in agricultural systems science that are needed for the next generation of models, databases, knowledge products and decision support systems. Furthermore, the lessons from history should be considered to help avoid roadblocks and pitfalls as the community develops this next generation of agricultural systems models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Machine learning in materials science: From explainable predictions to autonomous design

The advent of big data and algorithmic developments in the field of machine learning (and artificial intelligence, in general) have greatly impacted the entire spectrum of physical sciences, including materials science. Materials data, measured or computed, combined with various techniques of machine learning have been employed to address a myriad of challenging problems, such as, development of efficient and predictive surrogate models for a range of materials properties, screening and down-selection of novel candidate materials for targeted applications, new methodologies to improve and further expedite molecular and atomistic simulations, with likely many more important developments to come in the foreseeable future. While the applications thus far have provided a glimpse of the true potential data-enabled routes have to offer, it has also become clear that further progress in this direction hinges on our ability to understand, explain and rationalize findings of a machine learning model in light of the domain-knowledge. This focused review provides an overview of the main areas where machine learning has been widely and successfully used in materials science. Subsequently, a brief discussion of several techniques that have been helpful in extracting physically-meaningful insights, causal relationships and design-centric knowledge from materials data is provided. Finally, we identify some of the imminent opportunities and challenges that materials community faces in this exciting and rapidly growing field.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Volumetric analysis and mesh generation of real and artificial microstructural geometries

Producing a viable finite element mesh of realistic microstructural structural geometry is a critical step in analyzing the thermo-mechanical behavior of complex multi-material composites. Advancements in imaging technology such as micro computed tomography have allowed modelers to access high resolution mesoscale geometries for direct numerical simulation. However, converting from voxel based 3D images to usable finite element meshes has been challenging. A robust method including algorithms and software scripts for generating finite element meshes from 3D imaged microstructures is presented in this paper. It includes a routine for inserting cohesive elements around material interfaces to enable modeling of interface properties including delamination and damage. The algorithms and procedures presented in this method leverage currently available software packages for processing surface based geometry into volume based meshes. In addition to converting real geometry from physical imaging systems, algorithms for producing numerically generated and statistically equivalent microstructural geometry are also included. These artificial microstructures can be a valuable resource for modelers when physical specimens do not exist or are limited in quantity: Method establishes a workflow from voxel data to viable finite element mesh including interface information, and Includes a method for synthetic geometry generation based on metrics from real microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nuclear quantum effects enter the mainstream

Atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive owing to the development of accurate and efficient techniques that describe the quantum mechanical behaviour of electrons. Nevertheless, the overwhelming majority of such simulations still assumes that the nuclei behave as classical particles. Historically, this approximation could sometimes be justified owing to the complexity and computational overhead. However, neglecting nuclear quantum effects has become one of the largest sources of error, especially when systems containing light atoms are treated using current state-of-the-art descriptions of chemical interactions. Over the past decade, this realization has spurred a series of methodological advances that have dramatically reduced the cost of including these important physical effects in the structure and dynamics of chemical systems. We discuss how these developments are now allowing nuclear quantum effects to become a mainstream feature of molecular simulations. These advances have led to new insights into phenomena that are relevant to different areas of science — from biochemistry to condensed matter — and open the door to many exciting future opportunities.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Critical behavior in Ni 2 MnGa and Ni 2 Mn 0.85 Cu 0.15 Ga

The critical behaviors of polycrystalline Ni 2 MnGa and Ni 2 Mn 0.85 Cu 0.15 Ga have been examined through high-resolution bulk magnetization measurements. The critical exponents, β and γ, were derived from modified Arrott plots using the Kouvel-Fisher method. The values of the extracted critical exponents satisfied the scaling equation of state and associated exponent relations, indicating self-consistency of the extracted values. In Ni2MnGa, the critical exponents (β = 0.401 ± 0.003, γ = 1.27 ± 0.02) indicate a deviation from the 3D-Heisenberg values toward the mean-field values, likely due to the presence of long-range Ruderman-Kittel-Kasuya-Yosida interactions. However, the critical exponents of Ni2Mn0.85Cu0.15Ga (β = 0.389 ± 0.004, γ =1.39 ± 0.02) are closer to the 3D-Heisenberg values. This indicates a weakening of the long-range exchange interactions due to the substitution of Cu in the Mn site.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Thermal transport exceeding bulk heat conduction due to nonthermal micro/nanoscale phonon populations

While classical size effects usually lead to a reduced effective thermal conductivity, we report here that nonthermal phonon populations produced by a micro/nanoscale heat source can lead to enhanced heat conduction, exceeding the prediction from Fourier's law. We study nondiffusive thermal transport by phonons at small distances within the framework of the Boltzmann transport equation (BTE) and demonstrate that the transport is significantly affected by the distribution of phonons emitted by the source. We discuss analytical solutions of the steady-state BTE for a source with a sinusoidal spatial profile, as well as for a three-dimensional Gaussian “hot spot,” and provide numerical results for single crystal silicon at room temperature. If a micro/nanoscale heat source produces a thermal phonon distribution, it gets hotter than that predicted by the heat diffusion equation; however, if the source predominantly produces low-frequency acoustic phonons with long mean free paths, it may get significantly cooler than that predicted by the heat equation, yielding an enhanced heat transport beyond bulk heat conduction.

42 ENGINEERING↗
DOE OSTI2020

Murray Gell-Mann

Murray Gell-Mann, the preeminent architect of theoretical elementary-particle physics, died on 24 May 2019 in Santa Fe, New Mexico. He received the 1969 Nobel Prize “for his contributions and discoveries concerning the classification of elementary particles and their interactions.” His contributions to physics include many foundational ideas, such as the renormalization group, which is fundamental to quantum field theory and statistical mechanics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Operator-level quantum acceleration of non-logconcave sampling

Sampling from probability distributions of the form 𝝈 ∝ e −𝜷V , where V is a continuous potential, is a fundamental task across physics, chemistry, biology, computer science, and statistics. However, when V is nonconvex, the resulting distribution becomes non-logconcave, and classical methods such as Langevin dynamics often exhibit poor performance. We introduce a quantum algorithm that provably accelerates a broad class of continuous-time sampling dynamics. For Langevin dynamics, our method encodes the target Gibbs measure into the amplitudes of aquantum state, identified as the kernel of a block matrix derived from a factorization of the Witten Laplacian operator. This connection enables Gibbs sampling via singular value thresholding and yields up to a quartic quantum speedup over best-knownclassical Langevin-based methods in the non-logconcave setting. Building on this framework, we further develop the first quantum algorithm that accelerates replica exchange Langevin diffusion, a widely used method for sampling from complex, rugged energy landscapes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Late-formed haloes prefer to host quiescent central galaxies – I. Observational results

ABSTRACT The star formation and quenching of central galaxies are regulated by the assembly histories of their host haloes. In this work, we use the central stellar mass to halo mass ratio as a proxy of halo formation time, and we devise three different models, from the physical hydrodynamical simulation to the empirical statistical model, to demonstrate its robustness. With this proxy, we inferred the dependence of the central galaxy properties on the formation time of their host haloes using the SDSS main galaxy sample, where central galaxies are identified with the halo-based group finder. We found that central galaxies living in late-formed haloes have higher quiescent fractions and lower spiral fractions than their early-formed counterparts by $\lesssim 8~{{\ \rm per\ cent}}$ . Finally, we demonstrate that the group finding algorithm has a negligible impact on our results.

Astronomy & Astrophysics↗
DOE OSTI2017

Improved modeling of photon observables with the event-by-event fission model FREYA

The event-by-event fission model FREYA has been improved, in particular to address deficiencies in the calculation of photon observables. In this paper, we discuss the improvements that have been made and introduce several new variables, some detector dependent, that affect the photon observables. We show the sensitivity of FREYA to these variables. Finally, we then compare the results to the available photon data from spontaneous and thermal neutron-induced fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Thermonuclear fusion rates for tritium + deuterium using Bayesian methods

The 3 H(d, n) 4 He reaction has a large low-energy cross section and will likely be utilized in future commercial fusion reactors. This reaction also takes place during Big Bang nucleosynthesis. Studies of both scenarios require accurate and precise fusion rates. To this end, we implement a one-level, two-channel R-matrix approximation into a Bayesian model. Our main goals are to predict reliable astrophysical S-factors and to estimate R-matrix parameters using the Bayesian approach. All relevant parameters are sampled in our study, including the channel radii, boundary condition parameters, and data set normalization factors. In addition, we take uncertainties in both measured bombarding energies and S-factors rigorously into account. Thermonuclear rates and reactivities of the 3 H(d, n) 4 He reaction are derived by numerically integrating the Bayesian S-factor samples. The present reaction rate uncertainties at temperatures between 1.0 MK and 1.0 GK are in the range of 0.2% to 0.6%. Our reaction rates differ from previous results by 2.9% near 1.0 GK.Our reactivities are smaller than previous results, with a maximum deviation of 2.9% near a thermal energy of 4 keV. The present rate or reactivity uncertainties are more reliable compared to previous studies that did not include the channel radii, boundary condition parameters, and data set normalization factors in the fitting. Finally, we investigate previous claims of electron screening effects in the published 3 H(d, n) 4 He data. No such effects are evident and only an upper limit for the electron screening potential can be obtained.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Effective Model for Fractional Topological Corner Modes in Quasicrystals

High-order topological insulators (HOTIs), as generalized from topological crystalline insulators, are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical framework based on band inversion at special k points cannot be readily extended to quasicrystals because quasicrystals contain rotational symmetries that are not compatible with crystals, and momentum is no longer a good quantum number. In this work, we develop a low-energy effective model underlying HOTI states in 2D quasicrystals for all possible rotational symmetries. By implementing a novel Fourier transform developed recently for quasicrystals and approximating the long-wavelength behavior by their large-scale average, we construct an effective k · p Hamiltonian to capture the band inversion at the center of a pseudo-Brillouin zone. We show that an in-plane Zeeman field can induce mass kinks at the intersection of adjacent edges of a 2D quasicrystal topological insulators and generate corner modes (CMs) with fractional charge, protected by rotational symmetries. Our model predictions are confirmed by numerical tight-binding calculations. Furthermore, when the quasicrystal is proximitized by an s-wave superconductor, Majorana CMs can also be created by tuning the field strength and chemical potential. Our work affords a generic approach to studying the low-energy physics of quasicrystals, in association with topological excitations and fractional statistics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

COBRA:COMPUTED-TOMOGRAPHY BASED RANDOM-FIELD APPROXIMATION

SF-25-115 COBRA (COmputed-tomography Based Random-field Approximation) is a Python application for generating statistically equivalent random fields from CT-scan imagery. It leverages Karhunen–Loève expansions to model microstructural variability, enabling users to: Preprocess CT scans (filtering and Gaussian transformation); Fit covariance kernels fromempirical data; Solve eigenproblems to obtain KL modes; Sample random fields onsistent with fitted statistics; Postprocess samples back into the physical domain.

Hu, Tianchen↗
DOE OSTI2019

LDRD 20190608ER: Diagnosing Near-Future Changes in Arctic Sea Ice and Ocean Conditions

Environmental changes in the Arctic present opportunities and increased hazards as potential shipping corridors open. We apply novel statistical techniques to simultaneously characterize multiple physical properties and uncertainties relevant for Arctic shipping, analyzing existing model projections to understand the likelihood of encountering high wind and low ice conditions along potential transportation routes through the Arctic Ocean. We assess the quality of Department of Energy (DOE) simulations against observed data, for these purposes. We find that the Arctic system is highly variable, but its large-scale patterns are captured by the models, allowing us to consider the two major shipping routes along Arctic coasts: the Northern Sea Route on the Russian side of the Arctic Ocean, and the Northwest Passage through the Canadian Arctic Archipelago. Our work highlights the usefulness and promise of DOE’s new modeling system (E3SM) as well as limitations of the models and observed data, such as resolution, differing types of information available from models and measurements, and challenges for quantifying uncertainty and bias. A procedure developed to increase predictability in Community Earth System Model simulations could be beneficial for E3SM. This research provides insight into Arctic trends and a baseline to articulate future model development needs.

58 GEOSCIENCES↗
DOE OSTI2022

A Catalog of Quasar Properties from Sloan Digital Sky Survey Data Release 16

We present a catalog of continuum and emission-line properties for 750,414 broad-line quasars included in the Sloan Digital Sky Survey Data Release 16 quasar catalog (DR16Q), measured from optical spectroscopy. These quasars cover broad ranges in redshift (0.1 ≲ z ≲ 6) and luminosity (44 ≲ log(L bol /erg s -1 ) ≲ 48), and probe lower luminosities than an earlier compilation of SDSS DR7 quasars. Derived physical quantities such as single-epoch virial black hole masses and bolometric luminosities are also included in this catalog. We present improved systemic redshifts and realistic redshift uncertainties for DR16Q quasars using the measured line peaks and correcting for velocity shifts of various lines with respect to the systemic velocity. About 1%, 1.4%, and 11% of the original DR16Q redshifts deviate from the systemic redshifts by |ΔV| > 1500 km s -1 , |ΔV| $\in$ [1000, 1500] km s -1 , and |ΔV| $\in$ [500, 1000] km s -1 , respectively; about 1900 DR16Q redshifts were catastrophically wrong (|ΔV| > 10,000 km s -1 ). We demonstrate the utility of this data product in quantifying the spectral diversity and correlations among physical properties of quasars with large statistical samples.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Robust global detection of forced changes in mean and extreme precipitation despite observational disagreement on the magnitude of change

Detection and attribution (D&A) of forced precipitation change are challenging due to internal variability, limited spatial, and temporal coverage of observational records and model uncertainty. These factors result in a low signal-to-noise ratio of potential regional and even global trends. Here, we use a statistical method – ridge regression – to create physically interpretable fingerprints for the detection of forced changes in mean and extreme precipitation with a high signal-to-noise ratio. The fingerprints are constructed using Coupled Model Intercomparison Project phase 6 (CMIP6) multi-model output masked to match coverage of three gridded precipitation observational datasets – GHCNDEX, HadEX3, and GPCC – and are then applied to these observational datasets to assess the degree of forced change detectable in the real-world climate in the period 1951–2020. We show that the signature of forced change is detected in all three observational datasets for global metrics of mean and extreme precipitation. Forced changes are still detectable from changes in the spatial patterns of precipitation even if the global mean trend is removed from the data. This shows the detection of forced change in mean and extreme precipitation beyond a global mean trend is robust and increases confidence in the detection method's power as well as in climate models' ability to capture the relevant processes that contribute to large-scale patterns of change. We also find, however, that detectability depends on the observational dataset used. Not only coverage differences but also observational uncertainty contribute to dataset disagreement, exemplified by the times of emergence of forced change from internal variability ranging from 1998 to 2004 among datasets. Furthermore, different choices for the period over which the forced trend is computed result in different levels of agreement between observations and model projections. These sensitivities may explain apparent contradictions in recent studies on whether models under- or overestimate the observed forced increase in mean and extreme precipitation. Lastly, the detection fingerprints are found to rely primarily on the signal in the extratropical Northern Hemisphere, which is at least partly due to observational coverage but potentially also due to the presence of a more robust signal in the Northern Hemisphere in general.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1984

Improvement of the basic knowledge of the climatology of the vertical ozone layer by enhanced balloon sounding

Balloon sounding of the ozone in the Earth atmosphere was performed in order to determine the natural behavior of ozone and its recognizable deviations. The importance of ozone in the Earth atmosphere and the orographic situation of observatories and ozone sounding statistics since 1966 are explained. The physical processes governing the total amount of ozone, and the behavior of stratospheric ozone are described. Measurements in the upper stratosphere show a decrease of the ozone partial pressure above 26 km altitude since 1977. The behavior of tropospheric ozone is discussed. Data since 1977 show increasing ozone values in the troposphere, up to 50% to 70%. This increase is independent of the solar radiation intensity and the reinforced transport of stratospheric ozone into the troposphere. The increase in the troposphere cannot compensate the stratospheric decrease.

Attmannspacher, W.↗