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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Development of combined function dipole-quadrupole PMQs magnets for NSLS-II upgrade

This paper focuses on the R&D performed for the development of permanent magnets-based dipoles-quadrupoles combined function magnets (PMQs) for the future NSLSII upgrade “complex bend” lattice (CB). This new lattice uses PMQs that provide both bending (dipole) and strong focusing (quadrupole) magnetic field on the electron beam. The permanent magnet (PM) technology is suitable for the high magnetic field strengths (0.5 T, 130 T/m) required for such combine function magnets. PM technology leads to a compact magnet design that is essential in realizing the complex bend lattice concept, as well as a passive magnet solution which does not require electrical power supply reducing power consumption by ~ 80% (from 1.7 MW to 0.3 MW for NSLS-II). Two PMQs magnets designs are under consideration: A hybrid design that use both PM and soft iron poles, and Halbach type that is a pure PM design. Both PMQs designs present challenges in achieving the specified magnetic field quality due to their higher sensitivity to errors (mechanical tolerances and PM properties). This paper presents cost-effective designs and prototypes results for hybrid and Halbach PMQs, addressing various technical challenges while meeting the field requirements of the complex bend lattice for the NSLS-II upgrade.

N'gotta, Patrick [Brookhaven]↗
DOE OSTI2017

Functional Characterization of Four Putative δ1-Pyrroline-5-Carboxylate Reductases from Bacillus subtilis

In most living organisms, the amino acid proline is synthesized starting from both glutamate and ornithine. In prokaryotes, in the absence of an ornithine cyclodeaminase that has been identified to date only in a small number of soil and plant bacteria, these pathways share the last step, the reduction of δ1-pyrroline-5-carboxylate (P5C) catalyzed by P5C reductase (EC 1.5.1.2). In several species, multiple forms of P5C reductase have been reported, possibly reflecting the dual function of proline. Aside from its common role as a building block of proteins, proline is indeed also involved in the cellular response to osmotic and oxidative stress conditions. Genome analysis of Bacillus subtilis identifies the presence of four genes (ProH, ProI, ProG, and ComER) that, based on bioinformatic and phylogenic studies, were defined as respectively coding a putative P5C reductase. Here we describe the cloning, heterologous expression, functional analysis and small-angle X-ray scattering studies of the four affinity-purified proteins. Results showed that two of them, namely ProI and ComER, lost their catalytic efficiency or underwent subfunctionalization. In the case of ComER, this could be likely explained by the loss of the ability to form a dimer, which has been previously shown to be an essential structural feature of the catalytically active P5C reductase. The properties of the two active enzymes are consistent with a constitutive role for ProG, and suggest that ProH expression may be beneficial to satisfy an increased need for proline.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

One-parameter semigroups of analytic functions, fixed points and the Koenigs function

Analogues of the Berkson-Porta formula for the infinitesimal generator of a one-parameter semigroup of holomorphic maps of the unit disc into itself are obtained in the case when, along with a Denjoy-Wolff point, there also exist other fixed points. With each one-parameter semigroup a so-called Koenigs function is associated, which is a solution, common for all elements of the one-parameter semigroup, of a certain functional equation (Schroeder's equation in the case of an interior Denjoy-Wolff point and Abel's equation in the case of a boundary Denjoy-Wolff point). A parametric representation for classes of Koenigs functions that takes account of the Denjoy-Wolff point and other fixed points of the maps in the one-parameter semigroup is presented. Bibliography: 19 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Development of Application Function Blocks for Power-Hardware-in-the-Loop Testing of Grid-Connected Inverters: Preprint

Stability and accuracy of the PHIL platform has been a common problem and challenging issue for a long time, thus continuous efforts and research have been devoted to developing interface algorithms to improve upon this. Some of existing works exhibit promising solutions to compensate the errors in the PHIL platform. However, there is a need to harmonize various solutions into a standard framework that provides a general solution for various PHIL test beds and that can be reused with minimum modifications to avoid extra effort. A good way to do this is by using application function blocks (AFBs), which are model-based and can be developed as a standard library component, thus achieving satisfactory reusability and reconfigurability for various platforms. Since PHIL simulation has the flexibility of the software simulation, proper functions can be easily implemented in the digital real-time simulator (DRTS) to preprocess the reference signal before sending it to the power amplifier. Therefore, this paper aims to develop standard AFBs in DRTS for the PHIL interface to test grid-connected inverters. The PHIL interface algorithm is separated into five AFBs that will be presented in detail in this paper.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Structural- and Functional-Informed Machine Learning for Protein Function Prediction

In this project we aimed to extend methods for protein function prediction to include structural prediction data, and benchmark methods against existing tools. We proposed to apply the method to large metagenome datasets, and develop approaches to examine activity-based protein profiling results for protein function-structure patterns. Nitrogen cycle protein families were previously identified and are used here to provide a proof-of-principle for use of structure prediction in protein function classification.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Functional approach to exploring climatic and landscape controls on runoff generation: 2 Timing of runoff storm response

Abstract Hortonian overland flow, Dunne overland flow, and subsurface stormflow are the three most dominant mechanisms contributing to both the volume and timing of streamflow in headwater catchments. In this paper, guided by the Dunne diagram, we explore the impacts of climate, soil, and topography on estimated probability distributions of the travel times of each of these three runoff components. In each case, these are expressed in terms of the Connected Instantaneous Response Functions (CIRF) and account for the dynamics of their individual partial effective contributing areas that retain the connectivity to the outlet (instead of the whole catchment area). A spatially distributed hydrological model is used to derive the CIRFs numerically under multiple combinations of climate, soil, and topographic properties. The mean travel times and dimensionless forms of the CIRFs (i.e., scaled by their respective mean travel times) are used to examine both advective and dispersive aspects of catchment's runoff routing response. It is found that the CIRFs, upon nondimensionalization, collapsed to common characteristic shapes, which could be explained in terms of the relative contributions of hillslope and channel network flows, and the size of runoff contributing areas. The contributing areas, particularly for the Dunne overland flow, are themselves found to be governed by the competition between drainage of and recharge to the water table, and could be explained by a dimensionless drainage index which quantifies this competition. The study also reveals simple indicators based on landscape properties that can explain the magnitude of travel times in different catchments.

Li, Hong‐Yi↗
DOE OSTI2012

Surface Composition, Work Function, and Electrochemical Characteristics of Gallium-Doped Zinc Oxide

Gallium-doped zinc oxide (GZO) possesses the electric conductivity, thermal stability, and earth abundance to be a promising transparent conductive oxide replacement for indium tin oxide electrodes in a number of molecular electronic devices, including organic solar cells and organic light emitting diodes. The surface chemistry of GZO is complex and dominated by the hydrolysis chemistry of ZnO, which influences the work function via charge transfer and band bending caused by adsorbates. A comprehensive characterization of the surface chemical composition and electrochemical properties of GZO electrodes is presented, using both solution and surface adsorbed redox probe molecules. The GZO surface is characterized using monochromatic X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy after the following pretreatments: (i) hydriodic acid etch, (ii) potassium hydroxide etch, (iii) RF oxygen plasma etching, and (iv) high-vacuum argon-ion sputtering. The O 1s spectra for the GZO electrodes have contributions from the stoichiometric oxide lattice, defects within the lattice, hydroxylated species, and carbonaceous impurities, with relative near-surface compositions varying with pretreatment. Solution etching procedures result in an increase of the work function and ionization potential of the GZO electrode, but yield different near surface Zn:Ga atomic ratios, which significantly influence charge transfer rates for a chemisorbed probe molecule. The near surface chemical composition is shown to be the dominant factor in controlling surface work function and significantly influences the rate of electron transfer to both solution and tethered probe molecules.

14 SOLAR ENERGY↗
DOE OSTI2020

DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory

We propose a general machine learning-based framework for building an accurate and widely applicable energy functional within the framework of generalized Kohn–Sham density functional theory. To this end, we develop a way of training self-consistent models that are capable of taking large datasets from different systems and different kinds of labels. Here, we demonstrate that the functional that results from this training procedure gives chemically accurate predictions on energy, force, dipole, and electron density for a large class of molecules. It can be continuously improved when more and more data are available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the phase equilibrium of water, hexagonal ice (Ih), and cubic ice (Ic), with an eye toward studying ice nucleation. The machine learning model is based on deep neural networks and has been trained on DFT data obtained using the SCAN exchange and correlation functional. We use this model to drive enhanced sampling simulations aimed at calculating a number of complex properties that are out of reach of DFT-driven simulations and then employ an appropriate reweighting procedure to compute the corresponding properties for the SCAN functional. This approach allows us to calculate the melting temperature of both ice polymorphs, the driving force for nucleation, the heat of fusion, the densities at the melting temperature, the relative stability of ices Ih and Ic, and other properties. We find a correct qualitative prediction of all properties of interest. In some cases, quantitative agreement with experiment is better than for state-of-the-art semiempirical potentials for water. Furthermore, our results also show that SCAN correctly predicts that ice Ih is more stable than ice Ic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Structure and functional interaction of the extracellular domain of human GABA[subscript B] receptor GBR2

Inhibitory neurotransmission is mediated primarily by GABA. The metabotropic GABA{sub B} receptor is a G protein-coupled receptor central to mammalian brain function. Malfunction of GABA{sub B} receptor has been implicated in several neurological disorders. GABA{sub B} receptor functions as a heterodimeric assembly of GBR1 and GBR2 subunits, where GBR1 is responsible for ligand-binding and GBR2 is responsible for G protein coupling. Here we demonstrate that the GBR2 ectodomain directly interacts with the GBR1 ectodomain to increase agonist affinity by selectively stabilizing the agonist-bound conformation of GBR1. We present the crystal structure of the GBR2 ectodomain, which reveals a polar heterodimeric interface. We also identify specific heterodimer contacts from both subunits, and GBR1 residues involved in ligand recognition. Lastly, our structural and functional data indicate that the GBR2 ectodomain adopts a constitutively open conformation, suggesting a structural asymmetry in the active state of GABA{sub B} receptor that is unique to the GABAergic system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. In this work, we exploit its properties to construct local hybrid exchange-correlation functionals aiming at balanced reduction of the self-interaction error. We show that DORI can successfully replace the ratio of the von Weizsäcker and exact positive-definite kinetic energy densities, which is commonly used in mixing functions of local hybrids. Additionally, we introduce several semi-empirical parameters to control the local and global admixture of exact exchange. The most promising of our local hybrids clearly outperforms the underlying semi-local functionals as well as their global hybrids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to our previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Perspective: Fundamental aspects of time-dependent density functional theory

In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗