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Results for “transfer entropy”

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 73 records · Page 4

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Using Light to Enhance Charge Transfer in Battery Materials: Increasing Charging Rates in LiNi 0.5 Mn 1.5 O 4

Electrochemical, spectroscopic, and computational studies on the interplay between light perturbation and coupled electron and Li-ion transfer in LiNi 0.5 Mn 1.5 O 4 (LNMO) cathodes identify that photon perturbation moves the system out of equilibrium, increases entropy, lowers the impedance of the battery, and increases the charging capacity by at least 15% during fast charging by promoting the oxidation of Ni 3+ to Ni 4+ . Here, the correlation with density functional theory calculations points out that oxidation of Ni 3+ faces a 30% higher barrier compared with the oxidation of Ni 2+ and hence exhibits greater responses to the energy transferred from photons. Structural analysis elucidates that photon energy also assists the transition of LNMO from the Jahn−Teller distorted asymmetric lattice with Ni 3+ to the nondistorted Ni 4+ . Synergistically, photons energize the removal of electrons from Ni 3+ and create photoinduced Ni 4+ intermediates, followed by the removal of Li + with almost two times faster diffusion rates.

5 V spinel↗

NASA NTRS1995

Measurements of electric fields in the solar wind: Interpretation difficulties

The traditionally measured electric fields in the solar wind plasma (about 1-10 mV/m) are not the natural, primordial ones but are the result of plasma-vehicle interaction. The theory of this interaction is not complete now and current interpretation of the measurements can fail. The state of fully ionized plasma depends on the entropy of the creating source and on the process in which plasma is involved. The increasing twofold of a moving volume in the solar wind (with energy transfer across its surface which is comparable with its whole internal energy) is a more rapid process than the relaxation for the pressure. The presumptive source of the solar wind creation - the induction electric field of the solar origin - has very low entropy. The state of plasma must be very far from the state of thermodynamic equilibrium. The internal energy of plasma can be contained mainly in plasma waves, resonant plasma oscillations, and electric currents. The primordial microscopic oscillating electric fields could be about 1 V/m. It can be checked by special measurements, not ruining the natural plasma state. The tool should be a dielectrical microelectroscope outside the distortion zone of the spacecraft, having been observed from the latter.

Chertkov, A. D.↗

NASA NTRS1976

Core noise source diagnostics on a turbofan engine using correlation and coherence techniques

Fluctuating pressure measurements at several locations within the core of a turbofan engine were made simultaneously with far field acoustic measurements. Correlation and coherence techniques were used to determine the relative amplitude and phase relationships between core pressures at these various locations and between the core pressures and far field acoustic pressure. The combustor is a low frequency source region for acoustic propagation through the core nozzle and out to the far field. The relation between source pressure and the resulting sound pressure involves a 180 degree phase shift and an amplitude transfer function which varies approximately as frequency squared. This is consistent with a simplified model using fluctuating entropy as a source term.

Karchmer, A. M.↗

NASA NTRS1989

Influence of flowfield and vehicle parameters on engineering aerothermal methods

The reliability and flexibility of three engineering codes used in the aerosphace industry (AEROHEAT, INCHES, and MINIVER) were investigated by comparing the results of these codes with Reentry F flight data and ground-test heat-transfer data for a range of cone angles, and with the predictions obtained using the detailed VSL3D code; the engineering solutions were also compared. In particular, the impact of several vehicle and flow-field parameters on the heat transfer and the capability of the engineering codes to predict these results were determined. It was found that entropy, pressure gradient, nose bluntness, gas chemistry, and angle of attack all affect heating levels. A comparison of the results of the three engineering codes with Reentry F flight data and with the predictions obtained of the VSL3D code showed a very good agreement in the regions of the applicability of the codes. It is emphasized that the parameters used in this study can significantly influence the actual heating levels and the prediction capability of a code.

Wurster, Kathryn E.↗

DOE OSTI2025

Stochastic relativistic viscous hydrodynamics from the Metropolis algorithm

We propose an algorithm for simulating stochastic relativistic fluid dynamics based on Metropolis updates. Each step of the algorithm begins with an update based on ideal hydrodynamics. This is followed by proposing random (spatial) momentum transfers between fluid cells, keeping the total energy fixed. These proposals are then accepted or rejected using the change in entropy as a statistical weight. The algorithm reproduces relativistic viscous hydrodynamics in the “density frame,” which is a formulation of viscous hydrodynamics we review and clarify here. This formulation is first order in time and requires no auxiliary dynamical fields such as Π 𝜇⁢𝜈 . The only parameters are the shear and bulk viscosities and the equation of state. Here, by adopting the 3+1 split of general relativity, we extend the Metropolis algorithm to general space-time coordinates, such as Bjorken coordinates, which are commonly used to simulate heavy-ion collisions.

Hydrodynamic noise↗

NASA NTRS1976

Core noise source diagnostics on a turbofan engine using correlation and coherence techniques

Fluctuating pressure measurements at several locations within the core of a turbofan engine were made simultaneously with far-field acoustic measurements. Correlation and coherence techniques were used to determine the relative amplitude and phase relationships between core pressures at these various locations and between the core pressures and far-field acoustic pressure. The results indicate that the combustor is a low-frequency source region for acoustic propagation through the core nozzle and out to the far-field. Specifically, it was found that the relation between source pressure and the resulting sound pressure involves a 180 deg phase shift and an amplitude transfer function which varies approximately as frequency squared. This is shown to be consistent with a simplified model using fluctuating entropy as a source term.

Karchmer, A.↗

NASA NTRS1994

Steps toward determination of the size and structure of the broad-line region in active nuclei. 7: Variability of the optical spectrum of NGC 5548 over years

We report on the results of a continuation of a large monitoring program of optical spectroscopy of the Seyfert 1 galaxy NGC 5548. The new observations presented here were obtained between 1990 December and 1992 October, and extend the existing database to nearly 1400 days, dating back to 1988 December. The continuum variations are generally smooth and well-resolved, except during the third year of this 4 year project, when the variations were apparently more rapid and of lower amplitude than observed at other times. The broad H(beta) emission line is found to vary in response to the continuum variations with a lag of about 18 days, but with some changes from year to year. The H(beta) transfer functions for each of the 4 yr and for the entire 4 yr database are derived by using a maximum entropy method.

Peterson, B. M.↗

NASA NTRS1986

Remote boundary conditions for unsteady multidimensional aerodynamic computations

The behavior of gas dynamic flows which are perturbations of a uniform stream in terms of information transfer across artificial (computational) boundaries remote from the source of disturbance are discussed. A set of boundary conditions is derived involving vorticity, entropy, and pressure-velocity relationships derived from bicharacteristic equations.

Roe, Philip L.↗

NASA NTRS1989

Remote boundary conditions for unsteady multidimensional aerodynamic computations

Roe, P. L.↗

DOE OSTI2025

Dual-unitary shadow tomography

We introduce a classical shadow tomography scheme based on dual-unitary brick-wall circuits termed "dual-unitary shadow tomography" (DUST). For this we study operator spreading and Pauli weight dynamics in one-dimensional qubit systems, evolved by random two-local dual-unitary gates arranged in a brick-wall structure, ending with a final measurement layer. We do this by deriving general constraints on the Pauli weight transfer matrix and specializing to the case of dual-unitarity. We first show that dual-unitaries must have a minimal amount of entropy production. Remarkably, we find that operator spreading in these circuits have a rich structure resembling that of relativistic quantum field theories, with massless chiral excitations that can decay or fuse into each other, which we call left- or right-movers. We develop a mean-field description of the Pauli weight in terms of $\rho(x,t)$, which represents the probability of having nontrivial support at site $x$ and depth $t$ starting from a fixed weight distribution. We develop an equation of state for $\rho(x,t)$, and simulate it numerically using Monte Carlo simulations. Lastly, we demonstrate that the fast-thermalizing properties of dual-unitary circuits make them better at predicting large operators than shallow brick-wall Clifford circuits. Our results are robust to finite-size effects due to the chirality of dual-unitary brick-wall circuits.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Low Thermal Conductivity and Diffusivity at High Temperatures Using Stable High–Entropy Spinel Oxide Nanoparticles

The realization of low thermal conductivity at high temperatures (0.11 W m –1 K –1 800 °C) in ambient air in a porous solid thermal insulation material, using stable packed nanoparticles of high-entropy spinel oxide with 8 cations (HESO-8 NPs) with a relatively high packing density of ≈50%, is reported. The high-density HESO-8 NP pellets possess around 1000-fold lower thermal diffusivity than that of air, resulting in much slower heat propagation when subjected to a transient heat flux. The low thermal conductivity and diffusivity are realized by suppressing all three modes of heat transfer, namely solid conduction, gas conduction, and thermal radiation, via stable nanoconstriction and infrared-absorbing nature of the HESO-8 NPs, which are enabled by remarkable microstructural stability against coarsening at high temperatures due to the high entropy. Furthermore, this work can elucidate the design of the next-generation high-temperature thermal insulation materials using high-entropy ceramic nanostructures.

thermal insulation↗

NASA NTRS1979

Local atomic and electronic structure of oxide/GaAs and SiO2/Si interfaces using high-resolution XPS

The chemical structures of thin SiO2 films, thin native oxides of GaAs (20-30 A), and the respective oxide-semiconductor interfaces, have been investigated using high-resolution X-ray photoelectron spectroscopy. Depth profiles of these structures have been obtained using argon ion bombardment and wet chemical etching techniques. The chemical destruction induced by the ion profiling method is shown by direct comparison of these methods for identical samples. Fourier transform data-reduction methods based on linear prediction with maximum entropy constraints are used to analyze the discrete structure in oxides and substrates. This discrete structure is interpreted by means of a structure-induced charge-transfer model.

Grunthaner, F. J.↗

NASA NTRS1995

Some wave-particle effects on large-scale Alfven wave propagation and damping

Phase mixing can reduce greatly the torsional Alfven wave's dissipation length for propagation in complex magnetic field-line geometries. This phase mixing causes significant energy transfers from large to small scales where a conversion from ordered wave energy into a particle kinetic form occurs. This conversion during its initial stages is an entropy conserving process well described by Vlasov theory, Nonlinear stages of wave-particle resonance, particle trapping, and collisional resistivity are often invoked as processes eventually responsible for converting ordered wave motions into random thermal motion. Strictly speaking, this entropy producing phase cannot be described within Vlasov theory, and the large-scale effects of these microscopic events resides at the difficult frontier between generalized fluid and kinetic theories. We attempt to describe certain aspects of such resonances within the framework of fluid theory focusing on torsional Alfven wave energy transport and deposition within flux tubes.

Siregar, E.↗

DOE OSTI2025

Charge Separation at Organic Interfaces with Near-Zero Energy Offset: A Step toward Designing Inorganic-like Organic Semiconductors

For organic semiconductors, it is often presumed that an energy level offset at the donor–acceptor (D-A) interface is required to provide the driving force for charge separation (CS). This energy level offset unavoidably leads to a voltage loss in organic photovoltaics. In this work, by using zinc phthalocyanine (ZnPc) and fluorinated zinc phthalocyanine (F 4 ZnPc) as a model D/A interface, we found that spontaneous CS, with an enthalpy increase of ∼0.3–0.4 eV, can occur even with an interfacial energy offset as small as ∼0.1 eV. This enthalpy-increase CS process is driven by entropy. The entropic driving force can be enhanced by two factors: (1) a point-like spatial contact between the delocalized electron and hole wave function in the charge transfer exciton; (2) a small band bending near the interface originating from long-range electrostatic interaction. Our work demonstrates that effective CS can occur at interfaces with a near-zero energy level offset, which means that the energy loss at the D/A interface can be avoided.

36 MATERIALS SCIENCE↗

NASA NTRS1972

Thermophysical properties of parahydrogen from the freezing liquid line to 5000 R for pressures to 10000 psia

The tables include entropy, enthalpy, internal energy, density, volume, speed of sound, specific heat, thermal conductivity, viscosity, thermal diffusivity, Prandtl number, and the dielectric constant for 65 isobars. Quantities of special utility in heat transfer and thermodynamic calculations are also included in the isobaric tables. In addition to the isobaric tables, tables for the saturated vapor and liquid are given, which include all of the above properties, plus the surface tension. Tables for the P-T of the freezing liquid, index of refraction, and the derived Joule-Thomson inversion curve are also presented.

Mccarty, R. D.↗

NASA NTRS1992

Reaction cycle and thermodynamics in bacteriorhodopsin

Light causes the all-trans to 13-cis isomerization of the retinal in bacteriorhodopsin; the thermal relaxation leading back to the initial state drives proton transport first via proton transfer between the retinal Schiff base and D85 and then between the Schiff base and D96. The reaction sequence and thermodynamics of this photocycle are described by measuring time-resolved absorption changes with a gated multichannel analyzer between 100 ns and 100 ms, at six temperatures between 5 degrees C and 30 degrees C. Analysis of the energetics of the chromophore reaction sequence is on the basis of a recently proposed model (Varo & Lanyi, Biochemistry 30, 5016-5022, 1991) which consists of a single cycle and many reversible reactions: BR -hv-->K<==>L<==>M1-->M2<==>N<==>O-->BR. The existence of the M1-->M2 reaction, which functions as the switch in the proton transfer, is confirmed by spectroscopic evidence. The calculated thermodynamic parameters indicate that the exchange of free energy between the protein and the protons is at the switch step. Further, a large entropy decrease at this reaction suggests a protein conformation change which will conserve delta G for driving the completion of the reaction cycle. The results provide insights to mechanism and energy coupling in this system, with possible relevance to the general question of how ion pumps function.

Review↗

DOE OSTI2024

Chiral-structured heterointerfaces enable durable perovskite solar cells

Mechanical failure and chemical degradation of device heterointerfaces can strongly influence the long-term stability of perovskite solar cells (PSCs) under thermal cycling and damp heat conditions. Here, we report chirality-mediated interfaces based on R-/S-methylbenzyl-ammonium between the perovskite absorber and electron-transport layer to create an elastic yet strong heterointerface with increased mechanical reliability. This interface harnesses enantiomer-controlled entropy to enhance tolerance to thermal cycling–induced fatigue and material degradation, and a heterochiral arrangement of organic cations leads to closer packing of benzene rings, which enhances chemical stability and charge transfer. The encapsulated PSCs showed retentions of 92% of power-conversion efficiency under a thermal cycling test (-40°C to 85°C; 200 cycles over 1200 hours) and 92% under a damp heat test (85% relative humidity; 85°C; 600 hours).

14 SOLAR ENERGY↗

DOE OSTI2025

Impact of Domain Knowledge on the Property Prediction of Specialized Machine Learning Models

Developing transferable machine learning models is trending in data-driven materials research. However, how to apply such models to a specific research domain remains unclear. Here, in this work, we choose high-entropy materials as a platform with a specialized data set containing 145,323 DFT-relaxed materials. This data set is used to explore the role of domain-specific knowledge in training effective models. Our tests with three representative graph neural network architectures indicate the model complexity has much smaller influence on performance than the data itself. Specifically, the consideration of low-energy atomic ordering, structures with diverse elemental coverage, and high-order interactions significantly influences the model performance. We also find that domain knowledge-driven sampling can greatly enhance unsupervised learning techniques. This research highlights that developing specialized data sets is more beneficial than further complicating deep learning architectures. Additionally, physics-inspired sampling algorithms are crucially needed for better machine learning models for a specific materials research domain.

36 MATERIALS SCIENCE↗