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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Picturing the future of food

Abstract High‐throughput phenotyping (HTP) has emerged as one of the most exciting and rapidly evolving spaces within plant science. The successful application of phenotyping technologies will facilitate increases in agricultural productivity. High‐throughput phenotyping research is interdisciplinary and may involve biologists, engineers, mathematicians, physicists, and computer scientists. Here we describe the need for additional interest in HTP and offer a primer for those looking to engage with the HTP community. This is a high‐level overview of HTP technologies and analysis methodologies, which highlights recent progress in applying HTP to foundational research, identification of biotic and abiotic stress, breeding and crop improvement, and commercial and production processes. We also point to the opportunities and challenges associated with incorporating HTP across food production to sustainably meet the current and future global food supply requirements.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Strong- vs. weak-coupling pictures of jet quenching: a dry run using QED

High-energy partons (E >> T) traveling through a quark-gluon plasma lose energy by splitting via bremsstrahlung and pair production. Regardless of whether or not the quark-gluon plasma itself is strongly coupled, a vital question lying at the heart of philosophically different approaches to energy loss is whether the high-energy partons of an in-medium shower can be thought of as a collection of individual particles, or whether their coupling to each other is also so strong that a description as high-energy ``particles'' is inappropriate. We discuss some possible theorists' tests of this question for simple situations (e.g. an infinite, non-expanding plasma) using thought experiments and first-principles quantum field theory calculations (with some simplifying approximations). The physics of in-medium showers is substantially affected by the Landau-Pomeranchuk-Midgal (LPM) effect, and our proposed tests require use of what might be called ``next-to-leading order'' LPM results, which account for quantum interference between consecutive splittings. The complete set of such results is not yet available for QCD but is already available for the theory of large-N f QED. We therefore use large-N f QED as an example, presenting numerical results as a function of N f alpha, where alpha is the strength of the coupling at the relevant high-energy scale characterizing splittings of the high-energy particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

One-loop corrections to light cone wave functions: The dipole picture DIS cross section

We develop methods to perform loop calculations in light cone perturbation theory using a helicity basis, refining the method introduced in our earlier work. In particular this includes implementing a consistent way to contract the four-dimensional tensor structures from the helicity vectors with d-dimensional tensors arising from loop integrals, in a way that can be fully automatized. We demonstrate this explicitly by calculating the one-loop correction to the virtual photon to quark–antiquark dipole light cone wave function. This allows us to calculate the deep inelastic scattering cross section in the dipole formalism to next-to-leading order accuracy. Our results, obtained using the four dimensional helicity scheme, agree with the recent calculation by Beuf using conventional dimensional regularization, confirming the regularization scheme independence of this cross section.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ten questions concerning occupant behavior in buildings: The big picture

Occupant behavior has significant impacts on building energy performance and occupant comfort. However, occupant behavior is not well understood and is often oversimplified in the building life cycle, due to its stochastic, diverse, complex, and interdisciplinary nature. The use of simplified methods or tools to quantify the impacts of occupant behavior in building performance simulations significantly contributes to performance gaps between simulated models and actual building energy consumption. Therefore, it is crucial to understand occupant behavior in a comprehensive way, integrating qualitative approaches and data- and model-driven quantitative approaches, and employing appropriate tools to guide the design and operation of low-energy residential and commercial buildings that integrate technological and human dimensions. This paper presents ten questions, highlighting some of the most important issues regarding concepts, applications, and methodologies in occupant behavior research. The proposed questions and answers aim to provide insights into occupant behavior for current and future researchers, designers, and policy makers, and most importantly, to inspire innovative research and applications to increase energy efficiency and reduce energy use in buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Controlled Growth of Ceria Nanoarrays on Anatase Titania Powder: A Bottom-up Physical Picture

The leading edge of catalysis research motivates physical understanding of the growth of nanoscale oxide structures on different supporting oxide materials that are themselves also nanostructured. This research opens up for consideration a diverse range of facets on the support material, versus the single facet typically involved in wide-area growth of thin films. In this paper, we study the growth of ceria nanoarchitectures on practical anatase titania powders as a showcase inspired by recent experiments. Density functional theory (DFT)-based methods are employed to characterize and rationalize the broad array of low energy nanostructures that emerge. Using a bottom-up approach, we are able to identify and characterize the underlying mechanisms for the facet-dependent growth of various ceria motifs on anatase titania based on formation energy. These motifs include 0D clusters, 1D chains, 2D plates, and 3D nanoparticles. Finally, the ceria growth mode and morphology are determined by the interplay of several factors including the role of the common cation valence, the interface template effect for different facets of the anatase support, enhanced ionic binding for more compact ceria motifs, and the local structural flexibility of oxygen ions in bridging the interface between anatase and ceria structures.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Atomic Scale Picture of the Ion Conduction Mechanism in Tetrahedral Network of Lanthanum Barium Gallate

Combined experimental study of impedance spectroscopy, neutron powder diffraction and quasielastic neutron scattering was performed to shed light into the atomic scale ion migration processes in proton and oxide ion conductor; La0.8Ba1.2GaO3.9 . This material consist of tetrahedral GaO4 units, which are rather flexible and rocking motion of these units promotes the ionic migration process. The oxide ion (vacancy) conduction takes place on channels along c axis, involving a single elementary step, which occurs between adjacent tetrahedron (inter-tetrahedron jump). The proton conduction mechanism consists of intra-tetrahedron and inter-tetrahedron elementary processes. The intra-tetrahedron proton transport is the rate-limiting process, with activation energy of 0.44 eV. The rocking motion of the GaO4 tetrahedron aids the inter-tetrahedral proton transport, which has the activation energy of 0.068 eV.

Jalarvo, Niina H↗
DOE OSTI2014

A Unified Picture of Adsorption on Transition Metals through Different Atoms

A key issue in catalyst design is understanding how adsorption energies of surface intermediates vary across both different surfaces and various types of adsorbing atoms. In this work, we examine trends in adsorption energies of a wide variety of adsorbates that attach to transition metal surfaces through different atoms (H, C, N, O, F, S, etc.). All adsorption energies, as calculated by density functional theory, have nearly identical dependence on the metal bands (the d-band center and the number of p electrons) and the adsorbates’ highest occupied molecular orbital (HOMO) energies. However, the dependence on the adsorbate-surface coupling and the d-band filling varies with the energy of the HOMO. Adsorbates with low HOMOs experience a higher level of Pauli repulsion than those with higher HOMOs. This leads to a classification of adsorbates into two groups, where adsorption energies in each group correlate. Even across the groups, adsorbates with similar HOMO energies are likely to have correlated adsorption energies.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Towards a unified picture of the water self-ions at the air-water interface: a density functional theory perspective

The propensities of the water self ions, H3O+ and OH- , for the air-water interface has implications for interfacial acid-base chemistry. Despite numerous experimental and computational studies, no consensus has been reached on the question of whether or not H3O+ and/or OH- prefer to be at the water surface or in the bulk. Here we report a molecular dynamics simulation study of the bulk vs. interfacial behavior of H3O+ and OH- that employs forces derived from density functional theory with a generalized gradient approximation exchangecorrelation functional (specifically, BLYP) and empirical dispersion corrections. We computed the potential of mean force (PMF) for H3O+ as a function of the position of the ion in a 215-molecule water slab. The PMF is flat, suggesting that H3O+ has equal propensity for the air-water interface and the bulk. We compare the PMF for H3O+ to our previously computed PMF for OH- adsorption, which contains a shallow minimum at the interface, and we explore how differences in solvation of each ion at the interface vs. the bulk are connected with interfacial propensity. We find that the solvation shell of H3O+ is only slightly dependent on its position in the water slab, while OH- partially desolvates as it approaches the interface, and we examine how this difference in solvation behavior is manifested in the electronic structure and chemistry of the two ions. DJT was supported by National Science Foundation grant CHE-0909227. CJM was supported by the U.S. Department of Energy‘s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the Department of Energy by Battelle. The potential of mean force required resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DEAC05-00OR22725. The remaining simulations and analysis used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. at at Lawrence Berkeley National Laboratory. MDB is grateful for the support of the Linus Pauling Distinguished Postdoctoral Fellowship Program at PNNL.

Baer, Marcel D.↗
DOE OSTI2017

Developing a molecular picture of soil organic matter–mineral interactions by quantifying organo–mineral binding

Long residence times of soil organic matter have been attributed to reactive mineral surface sites that sorb organic species and cause inaccessibility due to isolation and chemical stabilization at the organic-mineral interface. Instrumentation for probing this interface is limited. As a result, much of the micron- and molecular-scale knowledge about organic-mineral interactions remains largely qualitative. We report the use of force spectroscopy to directly measure the binding between organic ligands with known chemical functionalities to soil minerals in aqueous environments. By systematically studying the role of organic functional group chemistry with model minerals, we demonstrate that the chemistry of both the organic ligand and mineral contribute to values of binding free energy and that changes in pH and ionic strength produce significant differences in binding energies. These direct measurements of molecular binding provide mechanistic insights into organo-mineral interactions, which could potentially inform land-carbon models that explicitly include mineral-bound C pools.

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

A clearer picture of who lives in the world’s cities

A new city-level dataset examines how urban population structures have changed worldwide between 2000 and 2020. Here, the work reveals divergent age distributions, sex ratios and migration patterns across more than 10,000 cities, and it provides evidence for locally tailored urban planning.

Zimmer, Andrew [Oak Ridge National Laboratory (ORN↗
DOE OSTI2015

Atomic picture of elastic deformation in a metallic glass

The tensile behavior of a Ni₆₀Nb₄₀ metallic glass (MG) has been studied by using ab initio density functional theory (DFT) calculation with a large cell containing 1024 atoms (614 Ni and 410 Nb). We provide insight into how a super elastic limit can be achieved in a MG. Spatially inhomogeneous responses of single atoms and also major polyhedra are found to change greatly with increasing external stress when the strain is over 2%, causing the intrinsically viscoelastic behavior. We uncover the origin of the observed super elastic strain limit under tension (including linear and viscoelastic strains) in small-sized MG samples, mainly caused by inhomogeneous distribution of excess volumes in the form of newly formed subatomic cavities.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

The 2014–2017 outburst of the young star ASASSN-13db: A time-resolved picture of a very-low-mass star between EXors and FUors*

Context. Accretion outbursts are key elements in star formation. ASASSN-13db is a M5-type star with a protoplanetary disk, the lowest-mass star known to experience accretion outbursts. Since its discovery in 2013, it has experienced two outbursts, the second of which started in November 2014 and lasted until February 2017. Aims. We observe the photometric and spectroscopic behavior of ASASSN-13db during the 2014–2017 outburst. Methods. We use high- and low-resolution spectroscopy and time-resolved photometry from the ASAS-SN survey, the LCOGT and the Beacon Observatory to study the light curve of ASASSN-13db and the dynamical and physical properties of the accretion flow. Results. The 2014–2017 outburst lasted for nearly 800 days. A 4.15 d period in the light curve likely corresponds to rotational modulation of a star with hot spot(s). The spectra demonstrate multiple emission lines with variable inverse P-Cygni profiles and a highly variable blue-shifted absorption below the continuum. Line ratios from metallic emission lines (Fe I/Fe II, Ti I/Ti II) suggest temperatures of ~5800–6000 K in the accretion flow. Conclusions. Photometrically and spectroscopically, the 2014–2017 event displays an intermediate behavior between EXors and FUors. The accretion rate ([$\dot{M}$]= 1–3 × 10 -7 M ⊙ /yr), about two orders of magnitude higher than the accretion rate in quiescence, is not vastly different from the accretion rate observed in 2013. The absorption features in the spectra suggest that the system is viewed at a high angle and drives a powerful, non-axisymmetric wind, maybe related to magnetic reconnection. The properties of ASASSN-13db suggest that temperatures lower than those for solar-type stars are needed for modeling accretion in very-low-mass systems. Finally, the rotational modulation during the outburst reveals that accretion-related structures settle after the beginning of the outburst and can be relatively stable and long-lived. Our work also demonstrates the power of time-resolved photometry and spectroscopy to explore the properties of variable and outbursting stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Meson-baryon interaction in the meson exchange picture

Elastic {pi}N scattering and the reaction {pi}{sup +}p{yields}K{sup +}{Sigma}{sup +} are described simultaneously in a unitary coupled-channels approach which respects analyticity. SU(3) flavor symmetry is used to relate the t- and u- channel exchanges that drive the meson-baryon interaction in the different channels. Angular distributions, polarizations, and spin-rotation parameters are compared with available experimental data. The pole structure of the amplitudes is extracted from the analytic continuation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗