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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Hybrid Reduced Order Model for N2-N2 Interactions for Application to Dissociation and Energy Transfer Processes

This work presents a general framework for model reduction of non-equilibrium energy transfer and dissociation processes. The multi-group maximum-entropy method is coupled with the quasi-classical trajectory method to directly construct a reduced order model for chemical non-equilibrium. Kinetic data is calculated by applying detailed balance at a microscopic level, overcoming the limitation of calculating recombination kinetic data. This approach enables the construction of a reduced order model for kinetics which bypasses the need to compute state-to-state kinetic data. This physics based reduced order model ensures that an equilibrium distribution is reached given infinite time, while allowing for non-equilibrium distributions during the relaxation and dissociation processes. A proof-of-concept test case demonstrates the applicability of this model by comparison with state-to-state kinetic data for the N2(Chi (sup 1) Sigma ((sub g), (sup plus sign)) minus N ((exp 4) S (sub u)) system with excellent agreement.

Maximum Entropy↗
DOE OSTI2021

The PshX subunit of the photochemical reaction center from Heliobacterium modesticaldum acts as a low-energy antenna

The anoxygenic phototrophic bacterium Heliobacterium modesticaldum contains a photochemical reaction center protein complex (called the HbRC) consisting of a homodimer of the PshA polypeptide and two copies of a newly discovered polypeptide called PshX, which is a single transmembrane helix that binds two bacteriochlorophyll g molecules. Here, to assess the function of PshX, we produced a ΔpshX strain of Hbt. modesticaldum by leveraging the endogenous Hbt. modesticaldum Type I-A CRISPR-Cas system to aid in mutant selection. We optimized this system by separating the homologous recombination and CRISPR-based selection steps into two plasmid transformations, allowing for markerless gene replacement. Fluorescence and low-temperature absorbance of the purified HbRC from the wild-type and ΔpshX strains showed that the bacteriochlorophylls bound by PshX have the lowest site energies in the entire HbRC. This indicates that PshX acts as a low-energy antenna subunit, participating in entropy-assisted uphill energy transfer towards the P 800 special bacteriochlorophyll g pair. We further discuss the role that PshX may play in stability of the HbRC, its conservation in other heliobacterial species, and the evolutionary pressure to produce and maintain single-TMH subunits in similar locations in other reaction centers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Energy migration and scintillation kinetics in compositionally complex (Gd 1/4 Y 1/4 Tb 1/4 Lu 1/4 ) 3 Al 5 O 12 :Ce single crystal scintillator

It is well-established that compositional tuning through binary admixture can improve scintillation performance in several materials systems, including Ce-activated garnets. Although recent work on ternary or quaternary cation admixture shows promise, the impact of this increased compositional complexity on thermal stability and carrier-defect dynamics has not been addressed. Here, we investigate a compositionally complex garnet, (Gd 1/4 Y 1/4 Tb 1/4 Lu 1/4 ) 3 Al 5 O 12 :Ce (GYTLAG), grown by the Czochralski method using temperature-dependent photoluminescence (PL), PL decay, and thermoluminescence (TL). PL and PL decay measurements support a thermally activated Tb 3+ -Ce 3+ energy transfer, where Tb 3+ emission dominates below 60 K, but Ce 3+ emission increases from 20-300 K. Thermal quenching of Ce 3+ emission occurs around T 50 = 508 K, with an activation energy of 0.6 eV. TL and wavelength-resolved TL spectra from 20–500 K show that GYTLAG contains similar trap groups to LuAG but with a broader distribution of glow peaks below room temperature, possibly caused by quaternary cation mixing. A combination of dose dependence, partial cleaning and initial rise, and glow curve fitting to a first order continuous Gaussian distribution model are used to understand the contribution of electronic point defects to scintillation decay and afterglow at room temperature. Furthermore, these results inform how increased compositional complexity influences recombination dynamics in garnet scintillators.

Compositionally complex↗
DOE OSTI2026

Multisite Proton–Coupled Electron Transfer at a Keggin-Type Polyoxotungstate

Proton−coupled electron transfer (PCET) governs many redox transformations, but is thermodynamically constrained when proton and electron transfer occur at a single site. Here, we introduce a new multisite PCET (MSPCET) platform, based on the Keggin-type polyoxotungstate, [VW 12 O 40 ] 3− (VW 12 ). Pairing VW 12 with either Brønsted bases or acids yields reagent pairs with tunable effective bond dissociation free energies (BDFE eff ) over 15 kcal mol −1 , enabling both oxidative and reductive H atom transfer reactions. Kinetic studies on the oxidative pathway by using 2,4,6- t Bu 3 PhOH as a model hydrogen atom (H atom) donor reveal a product-like, entropy-dominated concerted proton−electron transfer (CPET) pathway from a preorganized hydrogen-bonded complex. By contrast, reductive H atom transfer reactions exhibit larger ΔH ‡ values, measurable kinetic isotope effects, and balanced Brønsted slope, consistent with synchronous CPET-type mechanism. Extension to N−H, O−H, and C−H substrates demonstrates the versatility of the VW 12 MS-PCET platform for tunable (de)hydrogenation.

Charge transfer↗
DOE OSTI2023

Calculated solvent reorganization entropies, free energies, and fluctuations of the energy gaps for intramolecular electron transfer and excitation of the solvatochromic dye B30

Intramolecular electron transfer between two biphenyl groups linked by an androstane spacer and excitation of the pyridinium-N-phenolate betaine dye B30 to the first excited singlet state are studied by quantum/classical molecular-dynamics simulations at temperatures between 150 and 300 K in solvents with a range of polarities. Temperature dependences of the solvent reorganization energies, free energies, entropies, and the inhomogeneous broadening of B30’s absorption band are examined. The variances of fluctuations of the energy gap between the reactant and product states do not have the direct proportionality to temperature that often is assumed to hold. An explanation for the observations is suggested.

Chemistry↗
DOE OSTI2022

Training data selection for accuracy and transferability of interatomic potentials

Abstract Advances in machine learning (ML) have enabled the development of interatomic potentials that promise the accuracy of first principles methods and the low-cost, parallel efficiency of empirical potentials. However, ML-based potentials struggle to achieve transferability, i.e., provide consistent accuracy across configurations that differ from those used during training. In order to realize the promise of ML-based potentials, systematic and scalable approaches to generate diverse training sets need to be developed. This work creates a diverse training set for tungsten in an automated manner using an entropy optimization approach. Subsequently, multiple polynomial and neural network potentials are trained on the entropy-optimized dataset. A corresponding set of potentials are trained on an expert-curated dataset for tungsten for comparison. The models trained to the entropy-optimized data exhibited superior transferability compared to the expert-curated models. Furthermore, the models trained to the expert-curated set exhibited a significant decrease in performance when evaluated on out-of-sample configurations.

36 MATERIALS SCIENCE↗
NASA NTRS1998

A Second Law Based Unstructured Finite Volume Procedure for Generalized Flow Simulation

An unstructured finite volume procedure has been developed for steady and transient thermo-fluid dynamic analysis of fluid systems and components. The procedure is applicable for a flow network consisting of pipes and various fittings where flow is assumed to be one dimensional. It can also be used to simulate flow in a component by modeling a multi-dimensional flow using the same numerical scheme. The flow domain is discretized into a number of interconnected control volumes located arbitrarily in space. The conservation equations for each control volume account for the transport of mass, momentum and entropy from the neighboring control volumes. In addition, they also include the sources of each conserved variable and time dependent terms. The source term of entropy equation contains entropy generation due to heat transfer and fluid friction. Thermodynamic properties are computed from the equation of state of a real fluid. The system of equations is solved by a hybrid numerical method which is a combination of simultaneous Newton-Raphson and successive substitution schemes. The paper also describes the application and verification of the procedure by comparing its predictions with the analytical and numerical solution of several benchmark problems.

Majumdar, Alok↗
DOE OSTI2024

Flow and Heat Transfer Experimental Study for 3D-Printed Solar Receiving Tubes With Helical Fins at Internal Surface

3D-printing technology was applied to fabricate novel solar thermal collection tubes that have internal heat transfer enhancement fins and external surfaces with high solar absorptivity and low emissivity due to the ability to use different materials in one tube. Helical fins were selected to introduce circumferential flow and thus minimize the circumferential temperature difference of the tube that receives sunlight on one side. The structures of the helical fins were previously optimized from computational fluid dynamics (CFD) analysis with the objective of low entropy production rate by looking for high heat transfer coefficient and relatively lower pressure loss. High-temperature alloy, Inconel-718, was used to 3D print the tubes, which can resist corrosion for the potential application of molten chloride salts as heat transfer fluid. Experimental tests were carried out using water as the heat transfer fluid with the high heat flux provided by a tubular furnace heater. The tested Reynolds number ranges from 3.9 × 10 3 to 6.1 × 10 4 . Heat transfer coefficients of up to 2.8 times that of the smooth tube could be obtained with the expense of increased pressure loss compared to that of the smooth tube. The total system entropy generation can be significantly reduced due to the benefit of heat transfer enhancement that is greater than the expenses of the increased pressure loss. The experimental results of the 3D-printed heat transfer tubes confirmed the CFD-based results of fin optimization. Furthermore, the novel heat transfer tube is recommended for application in concentrating solar power systems.

14 SOLAR ENERGY↗
DOE OSTI2021

Machine-learning-based inversion of nuclear responses

A microscopic description of the interaction of atomic nuclei with external electroweak probes is required for elucidating aspects of short-range nuclear dynamics and for the correct interpretation of neutrino oscillation experiments. Nuclear quantum Monte Carlo methods infer the nuclear electroweak response functions from their Laplace transforms. Inverting the Laplace transform is a notoriously ill-posed problem; and Bayesian techniques, such as maximum entropy, are typically used to reconstruct the original response functions in the quasielastic region. In this work, we present a physics-informed artificial neural network architecture suitable for approximating the inverse of the Laplace transform. Utilizing simulated, albeit realistic, electromagnetic response functions, we show that this physics-informed artificial neural network outperforms maximum entropy in both the low-energy transfer and the quasielastic regions, thereby allowing for robust calculations of electron scattering and neutrino scattering on nuclei and inclusive muon capture rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1993

The structure of the broad-line region in the Seyfert galaxy Markarian 590

We have undertaken a nine-month study of continuum and emission-line variability in the Seyfert galaxy Mrk 590 in order to determine the structure of the broad-line region. The H-beta variations are found to lag behind those of the optical continuum by about 19 days. We apply a maximum entropy method to solve for the transfer function which relates the line and continuum variability. This analysis suggests that there is a deficit of emission-line response due to gas along the line of sight to the continuum source, as in the case of NGC 5548, although these data do not allow us to reject with confidence models with significant line-of-sight response. We also show that the H-beta line variability is apparently confined to the core of the emission line, as suggested previously by Ferland, Korista, and Peterson (1990).

Peterson, Bradley M.↗
NASA NTRS1994

Echo mapping the Balmer-emission region in NGC 3516

We use a maximum-entropy method to show that the transfer function (TF) of the broad-line region (BLR) in the Seyfert-1 galaxy NGC 3516 is time-varying. The TF decreased by nearly a factor of two over a time scale less than half a year during a monitoring campaign in 1990. We conclude that the observed time dependency is likely to be either due to variations of the spectral index of the ionizing continuum spectrum; due to a change in the number or covering fraction of broad-line clouds; due to nonlinear line response; or due to nonstationary anisotropy of the continuum source on time scales of several weeks to months. An extended continuum source could also explain the observed time-dependency. The symmetry of the time lag for variations in the red and blue wings of H-alpha indicates that the BLR kinematics is not dominated by organized radial inflow or outflow. If we assume circular orbits, the observed time lag 14 days at velocity v = 4000 km/s suggests a mass of the central object of approximately 2 x 10(exp 7) solar mass. The H-alpha TF peaks away from zero delay, indicating that the H-alpa BLR is either non-spherical or inwardly emitting.

Wanders, I.↗
NASA NTRS1995

Spectroscopic monitoring of active Galactic nuclei from CTIO. 1: NGC 3227

The results of a five-month monitoring campaign on the Seyfert 1.5 galaxy NGC 3227 are presented. Variability was detected in the continuum and in the broad emission lines. Cross correlations of the 4200 A continuum light curve with the H beta and He II wavelength 4686 emission-line light curves indicate delays of 18 +/- 5 and 16 +/- 2 days, respectively, between the continuum variations and the response of the lines. We apply a maximum entropy method to solve for the transfer function that relates the H beta and He II wavelength 4686 lines and 4200 A continuum variability and the result of this analysis suggests that there is a deficit of emission-line response due to gas along the line of sight to the continuum source for both lines. Using a composite off-nuclear spectrum, we synthesize the bulge stellar population, which is found to be mainly old (77% with age greater than 10 Gyr) with a metallicity twice the solar value. The synthesis also yields an internal color excess E(B - V) approximately equal 0.04. The mean contribution of the stellar population to the inner 5 sec x 10 sec spectra during the campaign was approximately equal 40%.

Winge, Claudia↗
DOE OSTI2025

Multi-modal effects on indirect noise induced by turbulent entropy fields

Planar entropy waves are commonly assumed for predicting indirect combustion noise. However, the non-planar and turbulent nature of flows found in most practical combustors challenges this assumption. In the present paper, we examine the indirect noise generated by non-planar and turbulent entropy fields through subsonic nozzles. Firstly, we introduce a new transfer function framework that accounts for the contribution of non-planar Fourier modes of the entropy field to the indirect noise spectra. When applied to a turbulent flow field, this method demonstrates a significant improvement in spectral predictions compared with a conventional approach that only considers the planar mode. Secondly, simulations show that non-planar Fourier modes become significant above a threshold frequency ƒ thresh , found in the mid- to high-frequency range. This contribution of non-planar modes is explained by two-dimensional shear effects that distort the entropy waves. A scaling relation that uses residence times along streamlines is developed for ƒ thresh , showing good agreement with simulation results. Finally, we show that the indirect noise from non-planar entropy modes found in aviation combustors can be significant at frequencies below 1 kHz, which might be relevant in situations of thermo-acoustic instabilities coupled to indirect noise.

42 ENGINEERING↗
NASA NTRS1977

Magnetic stirling cycles: A new application for magnetic materials

The elements of the cycle are summarized. The basic advantages include high entropy density in the magnetic material, completely reversible processes, convenient control of the entropy by the applied field, the feature that heat transfer is possible during all processes, and the ability of the ideal cycle to attain Carnot efficiency. The mean field theory is used to predict the entropy of a ferromagnet in an applied field and also the isothermal entropy change and isentropic temperature change caused by applying a field. The results for isentropic temperature change are compared with experimental data on Gd. Coarse mixtures of ferromagnetic materials with different Curie points are proposed to modify the path of the cycle in the T-S diagram in order to improve the efficiency or to increase the specific power.

Brown, G. V.↗
NASA NTRS1977

Magnetic Stirling cycles - A new application for magnetic materials

There is the prospect of a fundamental new application for magnetic materials as the working substance in thermodynamic cycles. Recuperative cycles which use a rare-earth ferromagnetic material near its Curie point in the field of a superconducting magnet appear feasible for applications from below 20 K to above room temperature. The elements of the cycle, advanced in an earlier paper, are summarized. The basic advantages include high entropy density in the magnetic material, completely reversible processes, convenient control of the entropy by the applied field, the feature that heat transfer is possible during all processes, and the ability of the ideal cycle to attain Carnot efficiency. The mean field theory is used to predict the entropy of a ferromagnet in an applied field and also the isothermal entropy change and isentropic temperature change caused by applying a field. Results are presented for J = 7/2 and g = 2. The results for isentropic temperature change are compared with experimental data on Gd. Coarse mixtures of ferromagnetic materials with different Curie points are proposed to modify the path of the cycle in the T-S diagram in order to improve the efficiency or to increase the specific power.

Brown, G. V.↗
NASA NTRS1976

Real gas scale effects on hypersonic laminar boundary-layer parameters including effects of entropy-layer swallowing

Inviscid and viscous (laminar boundary-layer) flow-field calculations under perfect gas hypersonic wind tunnel and equilibrium real gas flight conditions are presented for the windward centerline of the Rockwell International 139 Space Shuttle Orbiter at a 30-deg angle of attack. Correlation parameters for laminar boundary-layer edge quantities and surface heat transfer are developed which properly account for entropy-layer-swallowing effects under both real and perfect gas conditions. Some implications of the proposed correlation parameters on boundary-layer transition are discussed.

Adams, J. C., Jr.↗
DOE OSTI2021

Atomic-Level, Energy-Conversion Heat Transfer

Abstract Heat is stored in quanta of kinetic and potential energies in matter. The temperature represents the equilibrium and excited occupation (boson) of these energy conditions. Temporal and spatial temperature variations and heat transfer are associated with the kinetics of these equilibrium excitations. During energy-conversion (between electron and phonon systems), the occupancies deviate from equilibria, while holding atomic-scale, inelastic spectral energy transfer kinetics. Heat transfer physics reaches nonequilibrium energy excitations and kinetics among the principal carriers, phonon, electron (and holes and ions), fluid particle, and photon. This allows atomic-level tailoring of energetic materials and energy-conversion processes and their efficiencies. For example, modern thermal-electric harvesters have transformed broad-spectrum, high-entropy heat into a narrow spectrum of low-entropy emissions to efficiently generate thermal electricity. Phonoelectricity, in contrast, intervenes before a low-entropy population of nonequilibrium optical phonons becomes a high-entropy heat. In particular, the suggested phonovoltaic cell generates phonoelectricity by employing the nonequilibrium, low-entropy, and elevated temperature optical-phonon produced population—for example, by relaxing electrons, excited by an electric field. A phonovoltaic material has an ultranarrow electronic bandgap, such that the hot optical-phonon population can relax by producing electron-hole pairs (and power) instead of multiple acoustic phonons (and entropy). Examples of these quanta and spectral heat transfer are reviewed, contemplating a prospect for education and research in this field.

Engineering↗