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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Nonequilibrium spectral moment sum rules of the Holstein–Hubbard model

Abstract We derive a general procedure for evaluating the n th derivative of a time-dependent operator in the Heisenberg representation and employ this approach to calculate the zeroth to third spectral moment sum rules of the retarded electronic Green’s function and self-energy for a system described by the Holstein–Hubbard model allowing for arbitrary spatial and time variation of all parameters (including spatially homogeneous electric fields and parameter quenches). For a translationally invariant (but time-dependent) Hamiltonian, we also provide sum rules in momentum space. The sum rules can be applied to various different phenomena like time-resolved angle-resolved photoemission spectroscopy and benchmarking the accuracy of numerical many-body calculations. This work also corrects some errors found in earlier work on simpler models.

Physics↗
DOE OSTI2020

A log-barrier Newton-CG method for bound constrained optimization with complexity guarantees

Abstract We describe an algorithm based on a logarithmic barrier function, Newton’s method and linear conjugate gradients that seeks an approximate minimizer of a smooth function over the non-negative orthant. We develop a bound on the complexity of the approach, stated in terms of the required accuracy and the cost of a single gradient evaluation of the objective function and/or a matrix-vector multiplication involving the Hessian of the objective. The approach can be implemented without explicit calculation or storage of the Hessian.

O’Neill, Michael↗
DOE OSTI2021

Morse Theory without Non-Degeneracy

Abstract We describe an extension of Morse theory to smooth functions on compact Riemannian manifolds, without any non-degeneracy assumptions except that the critical locus must have only finitely many connected components.

Mathematics↗
DOE OSTI2019

Putative hybridization gap in CaMn 2 Bi 2 under applied pressure

Here, we study electrical transport measurements on CaMn 2 Bi 2 single crystals under applied pressure. At ambient pressure and high temperatures, CaMn 2 Bi 2 behaves as a single-band semimetal hosting Néel order at T N = 150 K. At low temperatures, multiband behavior emerges along with an activated behavior typical of degenerate semiconductors. The activation gap is estimated to be Δ~ 20 K. Applied pressure not only favors the antiferromagnetic order at a rate of 0.40(2) K/kbar, but it also enhances the activation gap at 20 kbar by about 70%. This gap enhancement is usual of correlated narrow-gap semiconductors such as FeSi and Ce 3 Bi 4 Pt 3 , and it places CaMn 2 Bi 2 as a Mn-based hybridization-gap semiconductor candidate. Ab initio calculations based on density functional theory are demonstrated to be insufficient to describe the ground state of CaMn 2 Bi 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Reply to “Comment on ‘Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO 3 ' ” [Response to Comment by S. Durbin on “Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO 3 ”]

In this reply to S. Durbin's comment on our original paper “Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO 3 ,” we concur that his final equations 8 and 9 more accurately describe the change in diffracted intensity as a function of Ti displacement. Here, we also provide an alternative derivation based on an ensemble average over unit cells. The conclusions of the paper are unaffected by this correction.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Study of the lineshape of the χ c1 (3872) state

A study of the lineshape of the χ c1 (3872) state is made using a data sample corresponding to an integrated luminosity of 3 fb –1 collected in pp collisions at center-of-mass energies of 7 and 8 TeV with the LHCb detector. Candidate χ c1 (3872) and ψ(2S) mesons from b-hadron decays are selected in the J/ψπ + π – decay mode. Describing the lineshape with a Breit-Wigner function, the mass splitting between the χ c1 (3872) and ψ(2S) states, Δm, and the width of the χ c1 (3872) state, Γ BW , are determined to be Δm=185.598 ± 0.067 ± 0.068 MeV, Γ BW = 1.39 ± 0.24 ± 0.10 MeV, where the first uncertainty is statistical and the second systematic. Using a Flatté-inspired model, the mode and full width at half maximum of the lineshape are determined to be mode = 3871.69+0.00+0.05 – 0.04–0.13 MeV, FWHM=0.22 +0.07+0.11–0.06–0.13 MeV. An investigation of the analytic structure of the Flatté amplitude reveals a pole structure, which is compatible with a quasibound D 0 D¯ *0 state but a quasivirtual state is still allowed at the level of 2 standard deviations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

High-throughput determination of Hubbard $U$ and Hund $J$ values for transition metal oxides via the linear response formalism

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hinges on the accurate determination of its Hubbard U and Hund J parameters, and the linear response (LR) methodology has proven to be computationally effective and accurate for calculating these parameters. This study provides a high-throughput computational analysis of the U and J values for transition metal d-electron states in a representative set of over 1000 magnetic transition metal oxides (TMOs), providing a frame of reference for researchers who use DFT+U to study transition metal oxides. In order to perform this high-throughput study, an ATOMATE workflow is developed for calculating U and J values automatically on massively parallel supercomputing architectures. Here, to demonstrate an application of this workflow, the spin-canting magnetic structure and unit cell parameters of the multiferroic olivine LiNiPO4 are calculated using the computed Hubbard U and Hund J values for Ni-d and O-p states, and are compared with experiment. Both the Ni-d U and J corrections have a strong effect on the Ni-moment canting angle. Additionally, including a O-pU value results in a significantly improved agreement between the computed lattice parameters and experiment

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-throughput genetic engineering of nonmodel and undomesticated bacteria via iterative site-specific genome integration

Efficient genome engineering is critical to understand and use microbial functions. Despite recent development of tools such as CRISPR-Cas gene editing, efficient integration of exogenous DNA with well-characterized functions remains limited to model bacteria. Here, we describe serine recombinase–assisted genome engineering, or SAGE, an easy-to-use, highly efficient, and extensible technology that enables selection marker–free, site-specific genome integration of up to 10 DNA constructs, often with efficiency on par with or superior to replicating plasmids. SAGE uses no replicating plasmids and thus lacks the host range limitations of other genome engineering technologies. We demonstrate the value of SAGE by characterizing genome integration efficiency in five bacteria that span multiple taxonomy groups and biotechnology applications and by identifying more than 95 heterologous promoters in each host with consistent transcription across environmental and genetic contexts. We anticipate that SAGE will rapidly expand the number of industrial and environmental bacteria compatible with high-throughput genetics and synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Mn{sub Ga} Acceptor Center in GaAs (Review)

The model of the Mn{sub Ga} acceptor in GaAs in which initial ground state of a coupled hole Γ{sub 8} is changed due to the antiferromagnetic exchange interaction with five 3d electrons of the Mn core is described. The acceptor energy spectrum and the wave functions of its states and also their changes under action of deformations, electric and magnetic fields are considered. Expressions are presented for the description of various properties of isolated Mn{sub Ga} acceptors in GaAs, and the data of some experiments (changes in the Mn{sub Ga}{sup 0} luminescence and absorption spectra and polarization under uniaxial pressures and in magnetic field, EPR spectra, temperature dependence of the magnetic susceptibility, circular polarization of photoluminescence during excitation by polarized light in magnetic field, etc.) are analyzed. It is demonstrated that, in some cases, it is necessary to take into account the existence of random electric and strain fields splitting the acceptor states in the crystal. The analysis results show that this model agrees well with most of the experimental results. The exchange interaction constant is in the range of 3–5 meV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Scientific and Technical Basis of Application of Nanostructured Materials Science and Nanoelectronics in Systems of Electromechanical Energy Converters for Special Purposes

We consider the current state of a completely new area of science; microsystem electromechanics. Тhe wide spectra of its practical applications and prospects for further development are analyzed. We discuss in detail two main directions of creating micro- and nanoelectromechanical converters as basic elements of microsystem electromechanics: “top down” and “down top.” We also describe the main technological methods in constructing basic functional elements of microsystem electromechanics, areas of their application in traditional and new technologies (information and computer technologies, medicine, aerospace, rocket and artillery systems, etc.). At the same time, we discuss some key issues of generalized physical and mathematical modeling of microelectromechanical and nanoelectromechanical systems (MEMS and NEMS). A new generalized approach is proposed to study dynamic and energy characteristics of MEMS and NEMS as complex dynamic systems with binary conjugate subsystems. Based on proposed theoretical principles and models, the possibilities of studying electrophysical characteristics of biological nanostructures have been considered.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Wave Tank Characterization Data

This data set was collected from a 16k gallon single paddle type wave tank after adjustments were made to the transfer function in the control software. The file names describe the commanded wave height and period which can then be compared with the actual measured height and period of the generated waves.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

ELM model simulations of Plum Island Ecosystems LTER low marsh site 2018-2020

Model simulations using the Department of Energy's Energy Exascale Earth System Model (E3SM) land model (ELM) with improved capabilities to represent vegetation response to salinity and inundation. The simulations were conducted for a tidal salt marsh at Plum Island Ecosystems Long Term Ecological Research (LTER) site near Rowley, Massachusetts, USA; the site is a low marsh dominated by Spartina alterniflora. The model was forced with site-specific meteorology, salinity and tidal cycles from 2018-2020. Four sets of model simulations are included and described below:1. Parameterization of the salinity response function. These simulations tested different combinations of values for optimal salinity and salinity tolerance.2. Model evaluation. This comparison conducted simulations using the default model, the salinity function only, the submergence function only, and both the salinity and submergence functions. 3. Salinity scenarios. These simulations used the 2018 salinity input data varied by -5 to +10 ppt salinity.4. Water level scenarios. These simulations used the tide height varied by -10 to +50 cm. These simulations were used to demonstrate how the salinity and submergence functions better represent carbon uptake by tidal salt marshes.The data package includes netCDF files used as forcing files for tide height and salinity, one for each year 2018-2020 at observed salinity concentrations, and an additional three forcing files in which salinity concentrations were varied 5 ppt lower, 5 ppt higher, and 10 ppt higher than the measured 2018 time series. Also included are python scripts for creating forcing files, plain text parameter and command files for running simulations, model outputs in netCDF format, and python scripts for visualizing outputs. Code for the modified E3SM model is archived in Sulman et al 2023 at doi:10.15485/1991625. More detail about files is provided in the README.md file.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Circuitry Design for ChIMES AC Drive Coil

This paper describes the technical aspects for development of the function generator and power amplifier components of the AC Drive coil on the ChIMES sensor. This will significantly aid in miniaturization of the entire sensor system. This paper only documents the two components mentioned, however with the design specifications laid out here, the rest of the circuitry can be miniaturized and made to be compatible with these components more easily than could be done previously.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

An Architectural Survey of the U12G Tunnel Historic District, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE), in conjunction with the National Nuclear Security Administration Nevada Field Office (NNSA/NFO), proposes to demolish six buildings and three storage areas located at the U12g Tunnel portal area in Area 12 of the Nevada National Security Site (NNSS). The buildings are 12-358 (Signal Vault); 12-201800 (Storage Quonset Hut); 12-202555 (Walker Shack); 12-868 (Pipe Assembly); 12-B100933 (Electrical Shop); 12-B100944 (Conference Room); and Storage Area 1; Storage Area 2; and Storage Area 3. The buildings and storage areas were selected for demolition as part of the DOE’s Real Property Efficiency Plan to reduce the footprint of unused and non-operational facilities on the NNSS. They are all vacant and have no proposed uses for current or upcoming NNSS missions. Demolition activities constitute an undertaking subject to review under Section 106 of the National Historic Preservation Act (NHPA) (54 United States Code [USC] § 306101) and its implementing regulations, 36 Code of Federal Regulations (CFR) Part 800. Identification efforts began with resources proposed for demolition in federal Fiscal Year (FY) 23. Four buildings were proposed to be demolished in FY23 (12-358, 12-868, 12-201800, and 12-202555). These buildings and the U12g Tunnel Historic District (SHPO No. D444) were recorded in Identification, Evaluation, and Finding of Adverse Effect for the Proposed Demolition of Five Buildings in Area 12, Nevada National Security Site, Nye County, Nevada (Menocal et al. 2023). Identification efforts indicated three buildings (12-358, 12-201800, and 12-868) supported nuclear testing in the U12g Tunnel. The fourth building post-dated the use of U12g Tunnel for nuclear testing activities. The report recommended that three of the four buildings (12-358, 12-201800, 12-868) and the U12g Tunnel Historic District may be eligible for the National Register of Historic Places (NRHP). The report also found that the undertaking would have an adverse effect on the three buildings and on the historic district. The Nevada State Historic Preservation Office (SHPO) concurred with the report’s findings (Reed 2023). The U12g Tunnel was determined eligible as a historic district under the Secretary of the Interior’s (SOI) Significance Criterion A, at the local level, in the context of the Cold War as an underground testing environment for the development of nuclear weapons and to assess the effects of a nuclear explosion on materials and equipment with a period of significance from 1959 to 1971. It was also determined eligible under Significance Criterion C for embodying the distinctive characters of a horizontal tunnel complex used for nuclear testing and as a significant and distinguishable entity. The three buildings were determined to be contributing elements of the district. The undertaking was expanded with the addition of two buildings and three storage areas proposed to be demolished and located within U12g Tunnel Historic District in FY24. These five resources (12-B100933, 12-B100944, and Storage Areas 1, 2, and 3) were recorded in Supplemental Identification, Evaluation, and Finding of Effect for Additional Proposed Demolition at U12g Tunnel, Area 12, Nevada national Security Site, Nye County, Nevada (Brannan et al. 2024). Identification efforts indicated that the two buildings and Storage Area 1 supported nuclear testing in the U12g Tunnel. Storage Area 1 and Storage Area 2 post-dated the nuclear testing activities at U12g Tunnel and were not recommended as contributing elements to the district. The report also found that the undertaking would have an adverse effect on the newly identified buildings and one storage area and on the historic district. The SHPO concurred that the expanded undertaking would result in adverse effects to historic properties (Reed 2025). To resolve these adverse effects, NNSA/NFO, in consultation with the SHPO, is following standard mitigation as stipulated in the 2024 Programmatic Agreement DE-GM58-22NA25554 Among the U.S. Department of Energy and the Nevada State Historic Preservation Officer and the Advisory Council on Historic Preservation Concerning the Protection of Historic Properties on the Nevada National Security Site, Nye County, Nevada (hereafter referred to as the NNSS PA). The standard mitigation measures are outlined in Appendix D of the NNSS PA. As such, this architectural survey has been prepared in accordance with Appendix D of the NNSS PA and follows the report format outlined in Appendix F. It includes a historic context that describes the district’s origin, history, and support functions, its significance in the context of nuclear testing on the NNSS, and identifies contributing and non-contributing elements within the district. The report is accompanied by Architectural Resource Assessment (ARA) forms for individual resources and a Historic District Resource Assessment (HDRA) for the U12g Tunnel Historic District. In total, this architectural report identified 32 primary resources within the district boundary. Six of the primary resources were previously identified as contributing elements. An additional 17 resources are recommended as contributing elements to the district for a total of 23 contributing elements. The other nine resources identified are recommended as non-contributing elements to the district.

12-201800↗
DOE OSTI2023

A General Purpose Real-Time Optimization Strategy Applied to Minimizing Simultaneous Heating and Cooling in Buildings

Supervisory control strategies in heating, ventilating, and air-conditioning (HVAC) systems hold the potential for significant energy savings but they are difficult to set up and often depend on unreliable sensor measurements. In this paper, we propose a sensor-free approach to minimizing the energy penalties due to simultaneous heating and cooling in variable-air-volume (VAV) systems with reheat. A general-purpose real-time optimizer is described that is easy to set-up and integrate with existing control logic. A cost function is derived that quantifies the simultaneous heating and cooling penalty that does not require any sensor measurements. The optimizer then minimizes this cost function by automatically adjusting the supply temperature setpoint in the air-handling unit. The paper describes the approach and shows results from application from field trials on a 27-zone building.

Salsbury, Timothy↗
DOE OSTI2022

Parametric Study of Panel PCM–Air Heat Exchanger Designs

Heat exchangers, devices for the transfer of heat between two or more working fluids, are extensively used in cooling applications and heating applications. Heat exchangers in buildings are typically components of space-conditioning systems, as well as of water-heating applications. Heat exchangers are also sometimes used in applications that require storage and release of energy at specific times. Phase change materials (PCMs) enhance these heat-exchange processes, given their ability to melt and solidify at a fixed range of temperatures, absorbing or releasing significant amounts of latent heat. Five different configurations of PCM–air heat exchangers for thermal control in buildings are analyzed in this work. The heat exchangers were fitted with PCM encapsulated in plastic and composite pouches of various shapes, and packaged in stackable panel layers. Three-dimensional computational fluid dynamics (CFD) modeling of coupled incompressible fluid and conjugate heat transfer were performed on the designs. The phase change process was numerically modelled using the apparent heat capacity method. Steady-state CFD simulations provided quantification of pressure drop as a function of air flow velocity. Transient simulation results describe the thermal evolution of PCM in the pouches, helping to determine the best performing configuration with respect to total thermal charging time.

10 SYNTHETIC FUELS↗
DOE OSTI2025

Ab Initio Molecular Dynamics Insights into Stress Corrosion Cracking and Dissolution of Metal Oxides

Oxide phases such as α-Fe2O3 (hematite) and α-Al2O3 (corundum) are highly insoluble in water; however, subcritical crack growth has been observed in humidity nonetheless. Chemically induced bond breaking at the crack tip appears unlikely due to sterically hindered molecular transport. The molecular mechanics of a crack in corundum with a reactive force field reveal minimal lattice trapping, leading to bond breaking before sufficient space opens for water transport. To address this, we model a pre-built blunt crack with space for H2O molecule adsorption at the tip and show that it reduces fracture toughness by lowering the critical J-integral. Then, we explore stress-enhanced dissolution to understand the mechanism of crack tip blunting in the oxide/water system. Density functional theory combined with metadynamics was employed to describe atomic dissolution from flat hematite and corundum surfaces in pure water. Strain accelerates dissolution, stabilizing intermediate states with broken bonds before full atom detachment, while the free energy profile of unstrained surfaces is almost monotonic. The atomistic calculations provided input for a kinetic model, predicting the shape evolution of a blunt crack tip, which displays three distinct regimes: (i) dissolution primarily away from the tip, (ii) enhanced blunting near but not at the apex, and (iii) sharpening near the apex. The transition between regimes occurs at a low strain, highlighting the critical role of water in the subcritical crack growth of oxide scales, with dissolution as the fundamental microscopic mechanism behind this process.

Chemistry↗
DOE OSTI2021

The Atacama Cosmology Telescope: Summary of DR4 and DR5 Data Products and Data Access

Two recent large data releases for the Atacama Cosmology Telescope (ACT), called DR4 and DR5, are available for public access. These data include temperature and polarization maps that cover nearly half the sky at arcminute resolution in three frequency bands; lensing maps and component-separated maps covering ~ 2,100 deg 2 of sky; derived power spectra and cosmological likelihoods; a catalog of over 4,000 galaxy clusters; and supporting ancillary products including beam functions and masks. The data and products are described in a suite of ACT papers; here we provide a summary. In order to facilitate ease of access to these data we present a set of Jupyter IPython notebooks developed to introduce users to DR4, DR5, and the tools needed to analyze these data. The data products (excluding simulations) and the set of notebooks are publicly available on the NASA Legacy Archive for Microwave Background Data Analysis (LAMBDA); simulation products are available on the National Energy Research Scientific Computing Center (NERSC).

79 ASTRONOMY AND ASTROPHYSICS↗