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Results for “effective core potentials”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Control of an axisymmetric turbulent jet by multi-modal excitation

Experimental measurements of naturally occurring instability modes in the axisymmetric shear layer of high Reynolds number turbulent jet are presented. The region up to the end of the potential core was dominated by the axisymmetric mode. The azimuthal modes dominated only downstream of the potential core region. The energy content of the higher order modes (m is greater than 1) was significantly lower than that of the axisymmeteric and m = + or - 1 modes. Under optimum conditions, two-frequency excitation (both at m = 0) was more effective than single frequency excitation (at m = 0) for jet spreading enhancement. An extended region of the jet was controlled by forcing combinations of both axisymmetric (m = 0) and helical modes (m = + or - 1). Higher spreading rates were obtained when multi-modal forcing was applied.

Raman, Ganesh↗
NASA NTRS1991

Control of an axisymmetric turbulent jet by multi-modal excitation

Experimental measurements of naturally occurring instability modes in the axisymmetric shear layer of high Reynolds number turbulent jet are presented. The region up to the end of the potential core was dominated by the axisymmetric mode. The azimuthal modes dominated only downstream of the potential core region. The energy content of the higher order modes (m is greater than 1) was significantly lower than that of the axisymmetric and m = + or - 1 modes. Under optimum conditions, two-frequency excitation (both at m = 0) was more effective than single frequency excitation (at m = 0) for jet spreading enhancement. An extended region of the jet was controlled by forcing combinations of both axisymmetric (m = 0) and helical modes (m = + or - 1). Higher spreading rates were obtained when multi-modal forcing was applied.

Raman, Ganesh↗
DOE OSTI2023

ECAR-6581 Rev 0 Hydraulic Assessment of Conceptual Design of Ring-type Spacer for MARVEL Reactor

The fuel rods in the nuclear reactor core can be deformed due to various reasons, such as thermal expansion, the effect of irradiation, hydrodynamic effects, etc. The deformation of the fuel rods can lead to contact between them, which can deteriorate the coolability of the nuclear fuel and increase the potential risk of failure. To prevent the fuel rods from coming into contact with each other, a ring-type spacer may be introduced in the MARVEL reactor. However, the ring spacers can result in an additional pressure drop, which could restrict the natural circulation operation of the MARVEL reactor. Therefore, this ECAR will examine the additional pressure drop caused by the introduction of the ring-type spacer by comparing with the bare rod condition.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
NASA NTRS1976

Nonlinear effects for the Taylor column for a hemisphere

When a flow is forced past an obstacle in a rapidly rotating fluid, a Taylor column forms. This is defined by a set of vertical detached shear layers circumscribing the obstacle which provide the smooth transition from an external inviscid potential flow to a stagnant core above the obstacle. For a hemispherical object, the main adjustment takes place in an external E to the 1/4 power layer and an internal E to the 2/7 power layer; here, the nonlinear flow in these layers is investigated. The problem in the E to the 1/4 power layer is identical to a problem occurring in magnetohydrodynamic flow; in addition, some features of the magnetohydrodynamic problem have been resolved. Numerical solutions are obtained for the steady nonlinear external E to the 1/4 power layer flow up to the point where unsteady flow separation from the Taylor column is imminent. The response of the internal E to the 2/7 power layer to the flow in the E to the 1/4 power layer is calculated, and the results suggest that the internal shear layer is unlikely to play any significant role in the separation process

Crisalli, A. J.↗
DOE OSTI2022

Real-space Green’s function approach to photoelectron diffraction

We discuss the real-space Green’s function (RSGF) approach for core-level photoelectron diffraction (PD) and its comparison to x-ray absorption spectra (XAS). We focus especially on the separable Green’s function formalism for efficient calculations of high-order multiple scattering. Computational details such as scattering potentials, self-energy effects, Debye–Waller factors, and inelastic losses are discussed. Finally, we consider prospects for improving ab initio PD calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Total Recycling of Copper Cable Scrap and Production of Carbon Using Fast Microwave Technology

The recycling of cable scrap, particularly from discarded electrical wiring, is gaining significant attention due to the rising demand for copper and the need for sustainable management of electronic waste. Traditionally, mechanical and thermal processings have been used to recover copper and plastic from cables. However, these approaches are often energy-intensive, time-consuming, and costly in terms of equipment and labor. In this study, we present a simple and effective method for recovering materials from cable scrap using a domestic microwave oven. Cable pieces (2–2.5 cm long) were exposed to 700 W of microwave irradiation under rotation for 30 s, enabling the rapid and efficient separation of high-quality copper metal from the core wire, and activated carbon from the carbonized plastic sheath. Microwaves facilitate this process through Ohmic heating, which induces electrical resistance in the metal, generating heat that mechanically loosens the metal and carbonized plastic components. The process demonstrates high efficiency, achieving an 80% reduction in energy consumption compared to conventional processings. This fast and energy-efficient method shows strong potential for scaling up to industrial recycling, offering a cost-effective and environmentally friendly way to recover high-quality materials for further use or repurposing.

Bourlinos, Athanasios B. (ORCID:0000000256165993)↗
NASA NTRS1979

Hyperthermia and exercise

The paper emphasizes fluid and electrolyte parameters that affect the hyperthermia of physical exercise (metabolic heat production). The major hypothesis discussed is that fluid and electrolyte changes influence thermal regulation within the fine control boundaries. A second working hypothesis is that the elevation of core temperature during exercise is a regulated phenomenon that is beneficial to the organism in terms of efficiency and potential for survival and is not merely a failure of the thermoregulatory control system. The central thermoregulatory mechanism seems more responsive to the hypothermic effect of calcium than to the hyperthermic effect of sodium. The mechanisms controlling plasma fluid-electrolyte shifts, particularly during exercise and recovery from exercise, may play an important part in exercise thermoregulation.

Greenleaf, J. E.↗
NASA NTRS1993

Cognitive engineering in aerospace application: Pilot interaction with cockpit automation

Because of recent incidents involving glass-cockpit aircraft, there is growing concern with cockpit automation and its potential effects on pilot performance. However, little is known about the nature and causes of problems that arise in pilot-automation interaction. The results of two studies that provide converging, complementary data on pilots' difficulties with understanding and operating one of the core systems of cockpit automation, the Flight Management System (FMS) is reported. A survey asking pilots to describe specific incidents with the FMS and observations of pilots undergoing transition training to a glass cockpit aircraft served as vehicles to gather a corpus on the nature and variety of FMS-related problems. The results of both studies indicate that pilots become proficient in standard FMS operations through ground training and subsequent line experience. But even with considerable line experience, they still have difficulties tracking FMS status and behavior in certain flight contexts, and they show gaps in their understanding of the functional structure of the system. The results suggest that design-related factors such as opaque interfaces contribute to these difficulties which can affect pilots' situation awareness. The results of this research are relevant for both the design of cockpit automation and the development of training curricula specifically tailored to the needs of glass cockpits.

Sarter, Nadine R.↗
DOE OSTI2021

Internal Microstructure Dictates Interactions of Polymer-grafted Nanoparticles in Solution

Understanding the effects of polymer brush architecture on particle interactions in solution is requisite to enable the development of functional materials based on self-assembled polymer-grafted nanoparticles (GNPs). Static and dynamic light scattering of polystyrene-grafted silica particle solutions in toluene reveals that the pair interaction potential, inferred from the second virial coefficient, A 2 , is strongly affected by the grafting density, σ, and degree of polymerization, N, of tethered chains. In the limit of intermediate σ (~0.3 to 0.6 nm -2 ) and high N, A 2 is positive and increases with N. This confirms the good solvent conditions and can be qualitatively rationalized on the basis of a pair interaction potential derived for grafted (brush) particles. In contrast, for high σ > 0.6 nm -2 and low N, A 2 displays an unexpected reversal to negative values, thus indicating poor solvent conditions. These findings are rationalized by means of a simple analysis based on a coarse-grained brush potential, which balances the attractive core-core interactions and the excluded volume interactions imparted by the polymer grafts. The results suggest that the steric crowding of polymer ligands in dense GNP systems may fundamentally alter the interactions between brush particles in solution and highlight the crucial role of architecture (internal microstructure) on the behavior of hybrid materials. The effect of grafting density also illustrates the opportunity to tailor the physical properties of hybrid materials by altering geometry (or architecture) rather than a variation of the chemical composition.

36 MATERIALS SCIENCE↗
NASA NTRS1981

An experimental study of transmission, reflection and scattering of sound in a free jet flight simulation facility and comparison with theory

When a free jet (or open jet) is used as a wind tunnel to simulate the effects of flight on model noise sources, it is necessary to calibrate out the effects of the free jet shear layer on the transmitted sound, since the shear layer is absent in the real flight case. In this paper, a theoretical calibration procedure for this purpose is first summarized; following this, the results of an experimental program, designed to test the validity of the various components of the calibration procedure, are described. The experiments are conducted by using a point sound source located at various axial positions within the free jet potential core. By using broadband excitation and cross-correlation methods, the angle changes associated with ray paths across the shear layer are first established. Measurements are then made simultaneously inside and outside the free jet along the proper ray paths to determine the amplitude changes across the shear layer. It is shown that both the angle and amplitude changes can be predicted accurately by theory. It is also found that internal reflection at the shear layer is significant only for large ray angles in the forward quadrant where total internal reflection occurs. Finally, the effects of sound absorption and scattering by the shear layer turbulence are also examined experimentally.

Ahuja, K. K.↗
DOE OSTI2024

Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature

An accurate calculation of the melting point of iron at various pressures in the Earth's core is important for understanding the core structure, geodynamo, and the Earth's history. Previous studies have assessed the melt line of iron at these extreme conditions using various experimental measurement techniques as well as both ab initio and classic molecular dynamics simulations. However, experimental measurements have uncertainties up to several hundred Kelvin, and inconsistencies remain among simulation results. Here in this work, we propose an iterative framework that couples density functional theory (DFT) calculations and molecular dynamics simulations performed using an ensemble of interatomic potentials to assess the effect of electronic temperature on the melting point. We systematically validate the potentials by comparing lattice constants and phonon dispersion curves at 0 K and enthalpy differences between liquid and HCP, FCC, BCC phases of iron close to the melt line at 300 GPa with DFT. Our results show that HCP iron melts at 6144 K (at 300 GPa), BCC phase is thermodynamically unstable, and FCC is metastable at this temperature. The melting points of FCC and BCC phases at 300 GPa are 5858 and 5647 K, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Uncertainty quantification for neutrino opacities in core-collapse supernovae and neutron star mergers

We perform an extensive study of the correlations between the neutrino-nucleon inverse mean free paths (IMFPs) and the underlying equation of states (EoSs). Strong interaction uncertainties in the neutrino mean free path are investigated in different density regimes. The nucleon effective mass, the nucleon chemical potentials, and the residual interactions in the medium play an important role in determining neutrino-nucleon interactions in a density-dependent manner. Here we study how the above quantities are constrained by an EoS consistent with (i) nuclear mass measurements, (ii) proton-proton scattering phase shifts, and (iii) neutron star observations. We then study the uncertainties of both the charged current and the neutral current neutrino-nucleon inverse mean free paths due to the variation of these quantities, using the Hartree-Fock+random phase approximation method. Finally, we calculate the Pearson correlation coefficients between (i) the EoS-based quantities and the EoS-based quantities; (ii) the EoS-based quantities and the IMFPs; (iii) the IMFPs and the IMFPs. We find a strong impact of residual interactions on neutrino opacity in the spin and spin-isospin channels, which are not well constrained by current nuclear modelings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models

A modified many-body dissipative particle dynamics (mDPD) model is rigorously calibrated to achieve realistic fluid–fluid/solid interphase properties and applied for mesoscale flow simulations to elucidate the transport mechanisms of heptane liquid and water, respectively, through pore networks formed by packed silica nanoparticles with a uniform diameter of 30 nm. Two million CPU core hours were used to complete the simulation studies. Results show reduction of permeability by 54–64% in heptane flow and by 88–91% in water flow, respectively, compared to the Kozeny–Carman equation. In these nanopores, a large portion of the fluids are in the near-wall regions and thus not mobile due to the confinement effect, resulting in reduced hydraulic conductivity. Moreover, intense oscillations in the calculated flow velocities also indicate the confinement effect that contests the external driven force to flow. Here, the generic form of Darcy’s law is considered valid for flow through homogeneous nanopore networks, while permeability depends collectively on pore size and surface wettability. This fluid-permeability dependency is unique to flow in nanopores. In addition, potential dependence of permeability on pore connectivity is observed when the porosity remains the same in different core specimens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Investigating the electronic structure of high explosives with X-ray Raman spectroscopy

Abstract We investigate the sensitivity and potential of a synergistic experiment-theory X-ray Raman spectroscopy (XRS) methodology on revealing and following the static and dynamic electronic structure of high explosive molecular materials. We show that advanced ab-initio theoretical calculations accounting for the core-hole effect based on the Bethe-Salpeter Equation (BSE) approximation are critical for accurately predicting the shape and the energy position of the spectral features of C and N core-level spectra. Moreover, the incident X-ray dose typical XRS experiments require can induce, in certain unstable structures, a prominent radiation damage at room temperature. Upon developing a compatible cryostat module for enabling cryogenic temperatures ( $$\approx$$ ≈ 10 K) we suppress the radiation damage and enable the acquisition of reliable experimental spectra in excellent agreement with the theory. Overall, we demonstrate the high sensitivity of the recently available state-of-the-art X-ray Raman spectroscopy capabilities in characterizing the electronic structure of high explosives. At the same time, the high accuracy of the theoretical approach may enable reliable identification of intermediate structures upon rapid chemical decomposition during detonation. Considering the increasing availability of X-ray free-electron lasers, such a combined experiment-theory approach paves the way for time-resolved dynamic studies of high explosives under detonation conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

A new approach to the effect of sound on vortex dynamics

Analytical results are presented on the effect of acoustic radiation on three-dimensional vortex motions in a homogeneous, slightly compressible, inviscid fluid. The flow is considered as linear and irrotational everywhere except inside a very thin cylindrical core region around the vortex filament. In the outside region, a velocity potential is introduced that must be multivalued, and it is shown how to compute this scalar potential if the motion of the vortex filament is prescribed. To find the motion of this singularity in an external potential flow, a variational principle involving a volume integral that must exclude the singular region is considered. A functional of the external potential and vortex filament position is obtained whose extrema give equations to determine the sought-after evolution. Thus, a generalization of the Biot-Savart law to flows with constant sound speed at low Mach number is obtained.

Lund, Fernando↗
DOE OSTI2024

Bridging the Gap Between LLMs and LNS with Dynamic Data Format and Architecture Codesign

Deep neural networks (DNNs) have achieved tremendous success in the past few years. However, their training and inference demand exceptional computational and memory resources. Quantization has been shown as an effective approach to mitigate the cost, with the mainstream data types reduced from FP32 to FP16/BF16 and recently FP8 in the latest NVIDIA H100 GPUs. With increasingly aggressive quantization, however, the conventional floating-point formats suffer from limited precision in representing numbers around zero. Recently, NVIDIA demonstrated the potential of using a Logarithmic Number System (LNS) for the next generation of tensor cores. While LNS mitigates the hurdles in representing small numbers, in this work we observed a mismatch between LNS and the emerging Large Language Models (LLM), where LLM exhibits significant outliers when directly adopting the LNS format. In this paper, we present a data-format/architecture codesign to bright this gap. On the format side, we propose a dynamic LNS format to flexibly represent outliers at a higher precision, by exploiting asymmetry in the LNS representation and identifying outliers through a per-vector basis. On the architecture side, for demonstration, we realize the dynamic LNS format in a systolic array, which can handle the irregularity of the outliers at runtime. We implement our approach on an Alveo U280 FPGA as a prototype. Experimental results show that our design can effectively handle the outliers and resolve the mismatch between LNS and LLM, contributing to an accuracy improvement of 15.4% and 16% over the floating-point and the original LNS baselines, using four state-of-the-art LLM models. Our observation and design lay a solid foundation for the large-scale adoption of the LNS format in the next-generation deep learning hardware.

Haghi, Pouya↗
DOE OSTI2025

R&D Effort of Geologic Hydrogen Production at the National Renewable Energy Lab (NREL)

Geologic hydrogen (geoH2) is an emerging technology with massive current market interest and distinct potential to change the paradigm of hydrogen production. Two major subsurface processes influence the amount of geoH2 that are available for energy extraction: 1) geochemical reactions of H2O and Fe2+-bearing rocks which can produce hydrogen in the subsurface environment, where 2) various active microbial communities consume hydrogen as an energy source before the hydrogen reaches the surface. The net gain of hydrogen from these two competing processes dictates the production rate of geoH2. A recent study (Templeton et al., 2024) suggested that for most natural geoH2 systems, five orders of magnitude of production rate enhancement are needed to make geoH2 production economical in the near term. Effective enhancement of the production rate requires an in-depth understanding of the two geoH2 processes, in order to promote the H2-generating geochemical processes and suppress the H2-consuming microbial processes. However, current significant knowledge gaps in these two processes hinders the efforts to formulate strategies to enhance geoH2 production. The National Renewable Energy Laboratory (NREL) is a U.S. Department of Energy National Laboratory with the core mission of leading research, innovation, and strategic partnership to deliver solutions for a clean energy based economy. NREL's extensive research portfolio in hydrogen, bioenergy, geothermal, industrial decarbonization, and energy analysis makes us well positioned to conduct interdisciplinary research and facilitate technology deployment in the geoH2 space. In this presentation, we will discuss ongoing geoH2 research and engagement efforts at NREL, including: 1) geochemical investigation to understand the reaction mechanisms and production rate and potential of different source minerals and rocks, 2) microbiological investigation to understand methanogenesis and acetogenesis in the subsurface geoH2 environment, and identify effective inhibitors for these microbial processes, and 3) preliminary analysis for geoH2 production in the State of Minnesota, where abundant Fe-rich rocks for stimulated geoH2 production and ample opportunity to utilize geoH2 in transforming iron and steel industries are currently available.

08 HYDROGEN↗
NASA NTRS1988

Acoustically excited heated jets. 1: Internal excitation

The effects of relatively strong upstream acoustic excitation on the mixing of heated jets with the surrounding air are investigated. To determine the extent of the available information on experiments and theories dealing with acoustically excited heated jets, an extensive literature survey was carried out. The experimental program consisted of flow visualization and flowfield velocity and temperature measurements for a broad range of jet operating and flow excitation conditions. A 50.8-mm-diam nozzle was used for this purpose. Parallel to the experimental study, an existing theoretical model of excited jets was refined to include the region downstream of the jet potential core. Excellent agreement was found between theory and experiment in moderately heated jets. However, the theory has not yet been confirmed for highly heated jets. It was found that the sensitivity of heated jets to upstream acoustic excitation varies strongly with the jet operating conditions and that the threshold excitation level increases with increasing jet temperature. Furthermore, the preferential Strouhal number is found not to change significantly with a change of the jet operating conditions. Finally, the effects of the nozzle exit boundary layer thickness appear to be similar for both heated and unheated jets at low Mach numbers.

Lepicovsky, J.↗