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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Unusual magnetodielectric effects in La2CuMnO6 induced by a dynamic crossover in dielectric relaxation at TC

Highlights: • Ferromagnetic short-range correlations above T{sub C} = 72 K and a sign reversal of magnetoresistance around T{sub C}. • Dielectric relaxation in La{sub 2}CuMnO{sub 6}, with a dynamic (Arrhenius to Arrhenius) crossover at T{sub C}. • An unusual trend in the magnetodielectric coupling around T{sub C}. • A large magnetodielectric coupling of 55% at 68 K for 4 kHz and 61% at 105 K for 285.8 kHz under a magnetic field of 5 kOe. • Both the magnetic ordering and the external magnetic field control the electric dipole relaxation in the material. - Abstract: A series of fixed frequency dielectric measurements shows dielectric relaxation in La{sub 2}CuMnO{sub 6}, with a dynamic (Arrhenius to Arrhenius) crossover at T{sub C}. The external magnetic field alters the relaxation parameters in the vicinity of crossover and induces an unusual trend in the magnetodielectric coupling around T{sub C}. A large magnetodielectric coupling of 55% (at 68 K, 4 kHz) and 61% (at 105 K, 285.8 kHz) under a small magnetic field of 5 kOe is discovered. Presence of ferromagnetic short-range correlations above T{sub C} and a sign reversal of magnetoresistance around T{sub C} are observed. Specific heat analysis revealed the presence of ferromagnetic, variable range hopping active charge localized state. The presence of ferromagnetic short-range correlations and the influence of a core-grain dominated magnetoresistance on the Maxwell-Wagner interfacial polarization are responsible for the observed large magnetodielectric effect. Both the magnetic ordering and external magnetic field control the electric dipole relaxation in the material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Automated and efficient local adaptive regression for principal component-based reduced-order modeling of turbulent reacting flows

Principal Component Analysis can be used to reduce the cost of Computational Fluid Dynamics simulations of turbulent reacting flows by reducing the dimensionality of the transported variables through projection of the thermochemical state onto a lower-dimensional manifold. However, because of the nonlinearity of the principal component source terms, nonlinear regression techniques must be utilized for the source terms in terms of the principal components. Unfortunately, widely available and utilized nonlinear regression techniques can have prohibitive computational requirements and/or accuracy that is highly dependent on user experience in ad hoc tuning of model architecture and hyperparameters. Here, in this work, a new nonlinear regression approach is proposed that is both computationally efficient and automated so does not require any user input. The approach is evaluated through a priori prediction of principal component source terms using data from a Direct Numerical Simulation of a turbulent nonpremixed n-heptane/air jet flame. In particular, the proposed framework consists of local regressions whose complexity is adapted according to the local nonlinearity of the data: local linear regression when accurate enough and local Artificial Neural Networks when nonlinear regression is required. The number of local clusters for local regression is determined automatically using the Davies-Bouldin index. In addition, Bayesian optimization is utilized for model training (i.e., to select the best architectures and hyperparameters of the nonlinear regressions in an unsupervised fashion), eliminating ad hoc hand-tuning and/or expensive grid searches. Overall, compared to a single, global neural network, the new local adaptive regression approach is shown to have comparable accuracy but 69% less training time due to the utilization of local linear regression and faster training of local neural networks.

42 ENGINEERING↗
DOE OSTI2021

Climate and atmospheric deposition drive the inter-annual variability and long-term trend of dissolved organic carbon flux in the conterminous United States

The lateral flux of dissolved organic carbon (DOC) from soils to inland waters and ultimately to the ocean represents a fundamental component of the global carbon cycle. To estimate the DOC flux, we developed an empirical terrestrial-aquatic DOC fluxes model (TAF-DOC). TAF-DOC incorporates various environmental factors (e.g., meteorology, sulfur, and nitrogen deposition) that to-date have not been comprehensively considered or well-represented in existing modeling frameworks. TAF-DOC was applied to estimate spatial-temporal patterns of DOC flux and potential fates across the conterminous United States during the 1985 to 2018 time period. Our results suggest that TAF-DOC successfully characterized spatial-temporal of DOC flux. As expected, the interannual pattern of DOC flux was strongly regulated by precipitation, but the long-term trend was significantly influenced by the rate of atmospheric wet sulfur deposition. From 1985 to 2018, TAF-DOC estimated DOC loading from terrestrial to aquatic ecosystems in the conterminous United States to be 33.5 ± 2.2 TgC per year, which was roughly 0.39–0.49% of total soil organic carbon stock estimates. The dominant fate of terrestrially-derived DOC was delivery to the coastal ocean in riverine export (41%), with another 21% buried in sediment and the remaining 12.8 ± 0.4 TgC per year (38%) returned to the atmosphere through outgassing from inland waters. Finally, assuming the quantities of DOC sediment burial and export to the ocean as an annual sink of terrestrially-derived carbon, budget inventories and models that do not account for DOC flux in the conterminous United States will underestimate the net annual carbon sink by as much as 5.5–6.4%.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties

A new method for computing anharmonic thermophysical properties for adsorbates on metal surfaces is presented. Classical Monte Carlo phase space integration is performed to calculate the partition function for the motion of a hydrogen atom on Cu(111). Here, a minima-preserving neural network potential energy surface is used within the integration routine. Two different sampling schema for generating the training data are presented, and two different density functionals are used. The results are benchmarked against direct state counting results by using discrete variable representation. The phase space integration results are in excellent quantitative agreement with the benchmark results. Additionally, both the discrete variable representation and the phase space integration results confirm that the motion of H on Cu(111) is highly anharmonic. The results were applied to calculate the free energy of dissociative adsorption of H 2 and the resulting Langmuir isotherms at 400, 800, and 1200 K in a partial pressure range of 0–1 bar. It shows that the anharmonic effects lead to significantly higher predicted surface site fractions of hydrogen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Amine Dynamics in Diamine-Appended Mg 2 (dobpdc) Metal–Organic Frameworks

In this work, variable-temperature 15 N solid-state NMR spectroscopy is used to uncover the dynamics of three diamines appended to the metal–organic framework Mg 2 (dobpdc) (dobpdc 4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an important family of CO 2 capture materials. The results imply both bound and free amine nitrogen environments exist when diamines are coordinated to the framework open Mg 2+ sites. There are rapid exchanges between two nitrogen environments for all three diamines, the rates and energetics of which are quantified by 15 N solid-state NMR data and corroborated by density functional theory calculations and molecular dynamics simulations. The activation energy for the exchange provides a measure of the metal–amine bond strength. The unexpected negative correlation between the metal–amine bond strength and CO 2 adsorption step pressure reveals that metal–amine bond strength is not the only important factor in determining the CO 2 adsorption properties of diamine-appended Mg 2 (dobpdc) metal–organic frameworks.

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

Storm Surge Modeling as an Application of Local Time-Stepping in MPAS-Ocean

This paper presents the first practical application of local time-stepping (LTS) schemes in the Model for Prediction Across Scales-Ocean (MPAS-O). We use LTS schemes in a single-layer, global ocean model that predicts the storm surge around the eastern coast of the United States during Hurricane Sandy. The variable-resolution meshes used are of unprecedentedly high resolution in MPAS-O, containing cells as small as 125 m wide in Delaware Bay. It is shown that a particular, third-order LTS scheme (LTS3) produces sea-surface height solutions that are of comparable quality to solutions produced by the classical four-stage, fourth-order Runge-Kutta method (RK4) with a uniform time step on the same meshes. Furthermore, LTS3 is up to 35% faster in the best cases considered, where the number of cells using the coarse time-step relative to those using the fine time-step is as low as 1:1. This shows that LTS schemes are viable for use in MPAS-O with the added benefit of substantially less computational cost. The results of these performance experiments inform us of the requirements for efficient mesh design and configuration of LTS regions for LTS schemes. In particular, we see that for LTS to be efficient on a given mesh, it is important to have enough cells using the coarse time-step relative to those using the fine time-step, typically at least 1:5 to see an increase in performance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

The metabolic regimes of 356 rivers in the United States

A national-scale quantification of metabolic energy flow in streams and rivers can improve understanding of the temporal dynamics of in-stream activity, links between energy cycling and ecosystem services, and the effects of human activities on aquatic metabolism. The two dominant terms in aquatic metabolism, gross primary production (GPP) and aerobic respiration (ER), have recently become practical to estimate for many sites due to improved modeling approaches and the availability of requisite model inputs in public datasets. We assembled inputs from the U.S. Geological Survey and National Aeronautics and Space Administration for October 2007 to January 2017. We then ran models to estimate daily GPP, ER, and the gas exchange rate coefficient for 356 streams and rivers across the continental United States. We also gathered potential explanatory variables and spatial information for cross-referencing this dataset with other datasets of watershed characteristics. Furthermore, this dataset offers a first national assessment of many-day time series of metabolic rates for up to 9 years per site, with a total of 490,907 site-days of estimates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Rigidochromism of tetranuclear Cu( I )–pyrazolate macrocycles: steric crowding with trifluoromethyl groups

Macrocyclic Cu(I)–pyrazolate tetramers (Cu 4 pz 4 ) can fold into compact structures with luminescent Cu 4 cores whose emission wavelengths are sensitive to steric effects along the periphery of the macrocycle. Introducing CF 3 at the C 4 position of 3,5-di- t Bu-pyrazolate increases steric crowding that modifies the conformational behavior of the Cu 4 pz 4 complex, highlighted by a low-temperature martensitic transition. Variable-temperature analysis of solid-state luminescence reveal an unexpected blueshifting of emission with rising temperature.

Rajagopal, Shinaj K.↗
DOE OSTI2014

Semiconductor-to-metal transition of Bi{sub 2}Se{sub 3} under high pressure

Pressure-induced electrical transport properties of Bi{sub 2}Se{sub 3}, including Hall coefficient, carrier concentration, mobility, and electrical resistivity, have been investigated under pressure up to 29.8 GPa by in situ Hall-effect measurements. The results indicate that the structural and electronic phase transitions of Bi{sub 2}Se{sub 3} induce discontinuous changes in these electrical parameters. The significant anomaly in Hall coefficient at 5 GPa reveals an electronic topological transition deriving from the topological change of the band extremum (Van Hove singularity). Additionally, electrical resistivity measurements under variable temperatures show that the insulating state of Bi{sub 2}Se{sub 3} becomes increasingly stable with an increase of pressure below 9.7 GPa. But above 9.7 GPa, Bi{sub 2}Se{sub 3} enters into a fully metallic state. As the metallization occurs, the topological property of Bi{sub 2}Se{sub 3} disappears.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Secondary production of massive quarks in thrust

We present a factorization framework that takes into account the production of heavy quarks through gluon splitting in the thrust distribution for e{sup +}e{sup −} → hadrons. The explicit factorization theorems and some numerical results are displayed in the dijet region where the kinematic scales are widely separated, which can be extended systematically to the whole spectrum. We account for the necessary two-loop matrix elements, threshold corrections, and include resummation up to N{sup 3}LL order. We include nonperturbative power corrections through a field theoretical shape function, and remove the O(Λ{sub QCD}) renormalon in the partonic soft function by appropriate mass-dependent subtractions. Our results hold for any value of the quark mass, from an infinitesimally small (merging to the known massless result) to an infinitely large one (achieving the decoupling limit). This is the first example of an application of a variable flavor number scheme to final state jets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Origin and enhancement of spin polarized current in diluted magnetic oxides by oxygen vacancies

Spin polarized current (SPC) is a crucial characteristic of diluted magnetic oxides due to the potential application of oxides in spintronic devices. However, most research has been focused on ferromagnetic properties rather than polarization of electric current, because direct measurements are difficult and the origin of SPC has yet to be fully understood. The method to increase the SPC percentage is beyond practical consideration at present. To address this problem, we focus on the role of oxygen vacancies (V{sub O}) on SPC, which are controlled by growing the Co-doped ZnO thin-films at room temperature in a reducing atmosphere [Ar + (1%–30%)H{sub 2}]. We found that the conductivity increases with an increase of V{sub O} via two independent channels: the variable range hopping (VRH) within localized states and the itinerant transport in the conduction band. The point contact Andreev reflection measurements at 4.2 K, where the electric conduction is governed only by the VRH mechanism, prove that the current flowing in the VRH hopping channel is SPC. The percentage of SPC increases with the introduction of V{sub O} and increase in its concentration. The transport measurement shows that by manipulating V{sub O}, one can control the percentage of VRH hopping conduction such that it can even dominate room temperature conduction. The highest achieved SPC ratio at room temperature was 80%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Electrical, optical, and magnetic properties of amorphous yttrium iron oxide thin films and consequences for non-local resistance measurements

We present magnetic characterization, charge resistivity, and optical photoluminescence measurements on amorphous yttrium iron oxide thin films ( ⁠a-Y–Fe–O), with supporting comparisons to amorphous germanium (⁠ a-Ge) films. We measured magnetic properties with both SQUID magnetometry and polarized neutron reflectometry. These results not only confirm that a-Y–Fe–O is a disordered magnetic material with strong predominantly antiferromagnetic exchange interactions and a high degree of frustration, but also that it is best understood electrically as a disordered semiconductor. As with amorphous germanium, a-Y–Fe–O obeys expectations for variable-range hopping through localized electron states over a wide range of temperature. We also clarify the consequences of charge transport through such a semiconducting medium for non-local voltage measurements intended to probe spin transport in nominally insulating magnetic materials. We further compare non-local resistance measurements made with “quasi-dc” automated current reversal to ac measurements made with a lock-in amplifier. These show that the “quasi-dc” measurement has an effective ac current excitation with frequency up to approximately 22 Hz, and that this effective ac excitation can cause artifacts in these measurements including incorrect sign of the non-local resistance. Here, this comprehensive investigation of non-local resistance measurements in a-Y–Fe–O shows no evidence of spin transport on micrometer length scales, which is contrary to our original work, and in line with more recent investigations by other groups.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Exploring the interplay between distributed wind generators and solar photovoltaic systems

This study investigates the spatial and temporal dynamics of wind and solar energy generation across the continental United States, focusing on energy availability, reliability, variability, and cooperation. Using data from the National Renewable Energy Laboratory, we analyze the performance of wind turbines and photovoltaic systems, revealing distinct patterns in energy production and reliability. The classification of wind and solar zones based on energy availability and reliability provides valuable insights for renewable energy planning and grid integration strategies. Overall, this methodology contributes to understanding wind and solar interactions, which will lead to informing effective renewable energy deployment and grid integration efforts.

14 SOLAR ENERGY↗
DOE OSTI2017

Raman spectroscopy and x-ray diffraction of sp 3 CaC O 3 at lower mantle pressures

The exceptional ability of carbon to form sp 2 and sp 3 bonding states leads to a great structural and chemical diversity of carbon-bearing phases at nonambient conditions. Here we use laser-heated diamond-anvil cells combined with synchrotron x-ray diffraction, Raman spectroscopy, and first-principles calculations to explore phase transitions in CaC O 3 at P > 40 GPa . We find that postaragonite CaC O 3 transforms to the previously predicted P 2 1 / c CaC O 3 with sp 3 -hybridized carbon at 105 GPa ( ~ 30 GPa higher than the theoretically predicted crossover pressure). The lowest-enthalpy transition path to P2 1 / c CaC O 3 includes reoccurring sp 2 and sp 3 CaC O 3 intermediate phases and transition states, as revealed by our variable-cell nudged-elastic-band simulation. Raman spectra of P 2 1 / c CaC O 3 show an intense band at 1025 c m -1 , which we assign to the symmetric C-O stretching vibration based on empirical and first-principles calculations. This Raman band has a frequency that is ~ 20 % low-ymmetric C-O stretching in sp 2 CaC O 3 due to the C-O bond length increase across the sp 2 ~ sp 3 transition and can be used as a fingerprint of tetrahedrally coordinated carbon in other carbonates.

36 MATERIALS SCIENCE↗
DOE OSTI2015

IEEE 1547 Standards Advancing Grid Modernization

Technology advances including development of advanced distributed energy resources (DER) and grid-integrated operations and controls functionalities have surpassed the requirements in current standards and codes for DER interconnection with the distribution grid. The full revision of IEEE Standards 1547 (requirements for DER-grid interconnection and interoperability) and 1547.1 (test procedures for conformance to 1547) are establishing requirements and best practices for state-of-the-art DER including variable renewable energy sources. The revised standards will also address challenges associated with interoperability and transmission-level effects, in addition to strictly addressing the distribution grid needs. This paper provides the status and future direction of the ongoing development focus for the 1547 standards.

1547↗
DOE OSTI2018

Geometric Analysis Based Double Closed-loop Iterative Learning Control of Output PDF Shaping of Fiber Length Distribution in Refining Process

In order to improve the pulp quality and to reduce the energy consumption, the fiber length distribution (FLD) is generally employed as one of the important technological indexes in the refining process. Considering that the traditional mean and variance of fiber length are unable to adequately characterize the non-Gaussian distribution properties, this paper proposes a novel geometric analysis based double closed-loop iterative learning control (ILC) method for probability density function (PDF) shaping of output FLD in the refining process. Primarily, a RBF neural network (NN) with Gaussian-type is utilized to approximate the square root PDF in the inner loop, where the RBF basis function parameters (center and width) are tuned between any two adjacent batches by using an ILC law, and the subspace identification method can be applied to establish the state-space model of weight vector. Then, for the sake of accelerating the convergence rate of the closed-loop sysyem, a geometric analysis based ILC method is adopted in the outer loop. Lastly, both simulation and experiments demonstrate the effectiveness and practicability of the proposed approach.

42 ENGINEERING↗
DOE OSTI2018

Luminescence Properties of Eu{sup 3+}-Doped K{sub 1–} {sub x}Mg{sub 1–} {sub x}Sc(Lu){sub 1+} {sub x}(MoO{sub 4}){sub 3} (0 ≤ x ≤ 0.5) Solid Solutions

K{sub 1–x}Mg{sub 1–} {sub x}Sc(Lu){sub 1+} {sub x}(MoO{sub 4}){sub 3} (0 ≤ x ≤ 0.5) solid solutions have been prepared by solid-state reactions. The synthesized phases of variable composition have been characterized by X-ray diffraction and differential thermal analysis, and their luminescence excitation and luminescence spectra have been obtained. We have measured their spectroscopic and luminescent characteristics (luminescence excitation spectra, short- and long-lived photoluminescence spectra, and long-lived emission lifetime).

36 MATERIALS SCIENCE↗
DOE OSTI2024

A manifold learning perspective on surrogate modeling of nitrate concentration in the Kansas River

Abstract A non-linear surrogate model of nitrate concentration in the Kansas River (USA) is described. The model is an (almost) Piece-wise Linear response surface that provides a mean field approximation to the dynamics of the measured data for nitrate plus nitrite (target product) correlations to turbidity and chlorophyll-a concentrations (input variables). The method extends the United States Geological Survey’s linear procedures for surrogate data modeling allowing for better approximations for river systems exhibiting algal blooms due to nutrient-rich source waters. The model and visualization procedures illustrated in the Kansas River example should be generally applicable to many medium-size rivers in agricultural regions.

Tufillaro, Nicholas (ORCID:0009000628968832)↗