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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

Chemical Thermodynamics and the Mathematical Integration of Reaction Kinetics

Key advances in the development of numerical methods for non-reacting compressible flows have been enabled by translating physical requirements into concrete numerical guidelines, such as the satisfaction of entropy inequalities for shock-capturing techniques [Lax, Contributions to Nonlinear Functional Analysis (1971) 603-634]. In the present work, we present nonlinear numerical analysis tools that draw from Chemical Thermodynamics , the branch of Nonequilibrium Thermodynamics that deals with chemical reactions. Through Gibbs formalism, chemical thermodynamics provides a well-known theoretical expression for the chemical equilibrium constant of a reaction in terms of reduced chemical potentials. A less-known, yet extremely valuable result, due to [Krambeck, Arch. Ration. Mech. Anal. , 38 (1970) 317], states that when this expression is implemented, mass-action kinetic models are consistent with the dynamical prescriptions of the 2nd law of thermodynamics. For fixed-temperature ordinary differential equations modeling constant-volume reacting gas mixtures, this leads to a decreasing Helmholtz free energy. If the temperature is allowed to vary in accordance with conservation of energy (1st law), this leads to the statement of increasing entropy. These nonlinear prescriptions can, and should be, used to further develop temporal integration techniques for reaction kinetics. We demonstrate that Krambeck's result holds even when the equilibrium constants are approximated from data. We prove this result by constructing the implicit free energy and the implicit entropy inherent to a given approximation. This is first done for a 5-species, 17-reaction model problem for air. With this structure established, elements of discrete entropy-stability theory [Tadmor, Acta Numer. , 12 (2003) 451] are leveraged to examine the consistency of time-integration schemes with these prescriptions. Using chemical potentials, one can compute the respective contributions of the kinetics model and of the temporal scheme to free energy/entropy variations. We introduce a nonlinear-stable version of the Discontinuous-Galerkin (DG) scheme in time which shows robustness improvements over the standard linearly-stable version. Most notably, the maximum timestep that can be resolved with the nonlinearly-stable variant tends to grow with polynomial order, in contrast to the linearly-stable variant. We generalize our constructions to arbitrary systems of reversible chemical reactions, ultimately showing that the compressible reacting Euler system admits the opposite of the implicitly constructed thermodynamic entropy as a mathematical entropy . This lays important theoretical foundations towards robust scheme development [Harten, J. Comput. Phys. 49 (1983) 151-164].

STMD↗
DOE OSTI2023

Walking on the dark side: Anthropogenic factors limit suitable habitat for gray wolf ( Canis lupus ) in a large natural area covering Belarus and Ukraine

Due to successful conservation initiatives and legislations, the grey wolf (Canis lupus) is recolonising its historic range in Europe. However, wolves have never been extirpated across large areas in Eastern Europe but are often constrained to remote and inaccessible places due to centuries of persecution. This study aimed to identify the potentially suitable wolf habitats in Polesia, a massive cross-border lowland region extending over southern Belarus and northern Ukraine, which are often neglected in large carnivore studies at the continental scale. We hypothesized that anthropogenic rather than environmental factors govern wolf habitat suitability. We used a dataset of 4191 GPS locations obtained from radio-collared wolves (n = 26) and confirmed observations (n = 231) during 2014–2021 and applied maximum entropy method to estimate relative habitat suitability for wolves in Polesia. Artificial light at night (ALAN), proportion of cropland and tree cover were the most important factors affecting wolf habitat suitability. Road densities contributed poorly to predicting habitat suitability for wolves. Our models predicted a quarter of Polesia as suitable habitat and revealed priority areas connecting the important source populations in the Chornobyl Exclusion Zone in the east and the Bialowieza Forest in the west and thus essential for long-term wolf conservation. Our results provide the bases for effective, long-term wolf monitoring and management programs in both Belarus and Ukraine. However, national and transboundary wolf management in Polesia has been extremely challenging since 2022 due to the ongoing war and subsequent habitat degradation in this part of Europe.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Analytic closures for M1 neutrino transport

Carefully accounting for neutrino transport is an essential component of many astrophysical studies. Solving the full transport equation is too expensive for most realistic applications, especially those involving multiple spatial dimensions. For such cases, resorting to approximations is often the only viable option for obtaining solutions. One such approximation, which recently became popular, is the M1 method. It utilizes the system of the lowest two moments of the transport equation and closes the system with an ad hoc closure relation. The accuracy of the M1 solution depends on the quality of the closure. Several closures have been proposed in the literature and have been used in various studies. We carry out an extensive study of these closures by comparing the results of M1 calculations with precise Monte Carlo calculations of the radiation field around spherically symmetric protoneutron star models. We find that no closure performs consistently better or worse than others in all cases. The level of accuracy that a given closure yields depends on the matter configuration, neutrino type and neutrino energy. As a result, given this limitation, the maximum entropy closure by Minerbo on average yields relatively accurate results in the broadest set of cases considered in this work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Biased degenerate ground-state sampling of small Ising models with converged quantum approximate optimization algorithm

The quantum alternating operator ansatz, a generalization of the quantum approximate optimization algorithm (QAOA), is a quantum algorithm used for approximately solving combinatorial optimization problems. QAOA typically uses the transverse field mixer as the driving Hamiltonian. One of the interesting properties of the transverse field driving Hamiltonian is that it results in nonuniform sampling of degenerate ground states of optimization problems. In this study, we numerically examine the fair sampling properties of the transverse field mixer QAOA, and Grover mixer QAOA (GM-QAOA), which provides theoretical guarantees of fair sampling of degenerate optimal solutions, up to a large enough p such that the mean expectation value converges to an optimal approximation ratio of 1. This comparison is performed with high-quality heuristically computed, but not necessarily optimal, QAOA angles, which give strictly monotonically improving solution quality as p increases. These angles are computed using the Julia based numerical simulation software JuliQAOA. Fair sampling of degenerate ground states is quantified using the Shannon entropy of the ground-state amplitudes distribution. The fair sampling properties are reported on several quantum signature Hamiltonians from previous quantum annealing fair sampling studies. Small random fully connected spin glasses are shown, which exhibit exponential suppression of some degenerate ground states with transverse field mixer QAOA. The transverse field mixer QAOA simulations show that some problem instances clearly saturate the Shannon entropy of 0 with a maximally biased distribution that occurs when the learning converges to an approximation ratio of 1 while other problem instances never deviate from a maximum Shannon entropy (uniform distribution) at any p step. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2016

Isentropic Analysis of a Simulated Hurricane

Hurricanes, like many other atmospheric flows, are associated with turbulent motions over a wide range of scales. Here the authors adapt a new technique based on the isentropic analysis of convective motions to study the thermodynamic structure of the overturning circulation in hurricane simulations. This approach separates the vertical mass transport in terms of the equivalent potential temperature of air parcels. In doing so, one separates the rising air parcels at high entropy from the subsiding air at low entropy. This technique filters out oscillatory motions associated with gravity waves and separates convective overturning from the secondary circulation. This approach is applied here to study the flow of an idealized hurricane simulation with the Weather Research and Forecasting (WRF) Model. The isentropic circulation for a hurricane exhibits similar characteristics to that of moist convection, with a maximum mass transport near the surface associated with a shallow convection and entrainment. There are also important differences. For instance, ascent in the eyewall can be readily identified in the isentropic analysis as an upward mass flux of air with unusually high equivalent potential temperature. The isentropic circulation is further compared here to the Eulerian secondary circulation of the simulated hurricane to show that the mass transport in the isentropic circulation is much larger than the one in secondary circulation. This difference can be directly attributed to the mass transport by convection in the outer rainband and confirms that, even for a strongly organized flow like a hurricane, most of the atmospheric overturning is tied to the smaller scales.

convection↗
DOE OSTI2014

Sensitivity Gains, Linearity, and Spectral Reproducibility in Nonuniformly Sampled Multidimensional MAS NMR Spectra of High Dynamic Range.

Recently, we have demonstrated that considerable inherent sensitivity gains are attained in MAS NMR spectra acquired by nonuniform sampling (NUS) and introduced maximum entropy interpolation (MINT) processing that assures the linearity of transformation between the time and frequency domains. In this report, we examine the utility of the NUS/MINT approach in multidimensional datasets possessing high dynamic range, such as homonuclear 13C–13C correlation spectra. We demonstrate on model compounds and on 1–73-(U-13C,15N)/74–108-(U-15N) E. coli thioredoxin reassembly, that with appropriately constructed 50 % NUS schedules inherent sensitivity gains of 1.7–2.1-fold are readily reached in such datasets. We show that both linearity and line width are retained under these experimental conditions throughout the entire dynamic range of the signals. Furthermore, we demonstrate that the reproducibility of the peak intensities is excellent in the NUS/MINT approach when experiments are repeated multiple times and identical experimental and processing conditions are employed. Finally, we discuss the principles for design and implementation of random exponentially biased NUS sampling schedules for homonuclear 13C–13C MAS correlation experiments that yield high quality artifact-free datasets.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Analytic continuation of noisy data using Adams Bashforth residual neural network

We propose a data-driven learning framework for the analytic continuation problem in numerical quantum many-body physics. Designing an accurate and efficient framework for the analytic continuation of imaginary time using computational data is a grand challenge that has hindered meaningful links with experimental data. The standard Maximum Entropy (MaxEnt)-based method is limited by the quality of the computational data and the availability of prior information. Also, the MaxEnt is not able to solve the inversion problem under high level of noise in the data. Here we introduce a novel learning model for the analytic continuation problem using a Adams-Bashforth residual neural network (AB-ResNet). Additionally, the advantage of this deep learning network is that it is model independent and, therefore, does not require prior information concerning the quantity of interest given by the spectral function. More importantly, the ResNet-based model achieves higher accuracy than MaxEnt for data with higher level of noise. Finally, numerical examples show that the developed AB-ResNet is able to recover the spectral function with accuracy comparable to MaxEnt where the noise level is relatively small.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

Albedo maps of Pluto and Charon - Initial mutual event results

By applying the technique of maximum entropy image reconstruction to invert observed lightcurves, surface maps of single-scattering albedo are obtained for the surfaces of Pluto and Charon from 1954 to 1986. The albedo features of the surface of Pluto are similar to those of the Buie and Tholen (1989) spot model maps; a south polar cap is evident. The map of Charon is somewhat darker, with single-scattering albedos as low as 0.03.

Buie, Marc W.↗
NASA NTRS2018

Nosetip Bluntness Effects on Transition at Hypersonic Speeds: Experimental and Numerical Analysis

The existing database of transition measurements in hypersonic ground facilities has established that the onset of boundary layer transition over a circular cone at zero angle of attack shifts downstream as the nosetip bluntness is increased with respect to a sharp cone. However, this trend is reversed at sufficiently large values of the nosetip Reynolds number, so that the transition onset location eventually moves upstream with a further increase in nosetip bluntness. This transition reversal phenomenon, which cannot be explained on the basis of linear stability theory, was the focus of a collaborative investigation under the NATO STO group AVT-240 on Hypersonic Boundary-Layer Transition Prediction. The current paper provides an overview of that effort, which included wind tunnel measurements in three different facilities and theoretical analysis related to modal and nonmodal amplification of boundary layer disturbances. Because neither first and second-mode waves nor entropy-layer instabilities are found to be substantially amplified to initiate transition at large bluntness values, transient (i.e., nonmodal) disturbance growth has been investigated as the potential basis for a physics based model for the transition reversal phenomenon. Results of the transient growth analysis indicate that stationary disturbances that are initiated within the nosetip or in the vicinity of the juncture between the nosetip and the frustum can undergo relatively significant nonmodal amplification and that the maximum energy gain increases nonlinearly with the nose radius of the cone. This finding does not provide a definitive link between transient growth and the onset of transition, but it is qualitatively consistent with the experimental observations that frustum transition during the reversal regime was highly sensitive to wall roughness, and furthermore, was dominated by disturbances that originated near the nosetip. Furthermore, the present analysis shows significant nonmodal growth of traveling disturbances that peak within the entropy layer and could also play a role in the transition reversal phenomenon.

Freestream Mach Number↗
DOE OSTI2015

Critical behavior and magnetocaloric effect of Pr{sub 1−x}Ca{sub x}MnO{sub 3}

The critical behavior of Pr{sub 1−x}Ca{sub x}MnO{sub 3} samples with x = 0.25, 0.27, and 0.29 has been investigated. Detailed analyses of magnetic-field dependences of magnetization at temperatures around the paramagnetic-ferromagnetic transition, M(H, T), reveal that the samples undergo a second-order magnetic phase transition. The Arrott plot method predicts the values of critical parameters to be T{sub C} ≈ 118 K, β = 0.351 ± 0.003, γ = 1.372 ± 0.002, and δ = 4.90 ± 0.02 for x = 0.25; T{sub C} ≈ 116 K, β = 0.362 ± 0.002, γ = 1.132 ± 0.004, and δ = 4.09 ± 0.03 for x = 0.27; and T{sub C} ≈ 110 K, β = 0.521 ± 0.002, γ = 0.912 ± 0.005, and δ = 2.71 ± 0.02 for x = 0.29. The values of β = 0.351 (for x = 0.25) and β = 0.362 (for x = 0.27) are close to the value β = 0.365 expected for the 3D Heisenberg model, proving an existence of short-range ferromagnetic interactions in these samples. A slight increase in Ca-doping content (x = 0.29) leads to the shift of the β value (=0.521) towards that of the mean-field theory (with β = 0.5) characteristic of long-range ferromagnetic interactions. The samples also exhibit a magnetocaloric effect: around T{sub C} of Pr{sub 1−x}Ca{sub x}MnO{sub 3} compounds, magnetic-entropy change reaches the maximum values of about 5.0, 4.1, and 2.5 J kg{sup −1} K{sup −1} for x = 0.25, 0.27, and 0.29, respectively, under an applied-field change of 50 kOe. Magnetic-field dependences of the maximum magnetic-entropy change (ΔS{sub max}) obey a power law |ΔS{sub max}(H)| ∝ H{sup n}, where exponent values n = 0.68–0.74 are close to those obtained from the theoretical relation n = 1 + (β − 1)/(β + γ)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Magnetic and Transport Properties of Bi{sub 0.5−x}Pr{sub x}Ca{sub 0.5}MnO{sub 3}(0.0 ≤ x ≤ 0.50) Manganites

In this work, the effect of Pr doping at the Bi site on the critical behavior and magnetocaloric and transport properties of Bi{sub 0.5−x}Pr{sub x}Ca{sub 0.5}MnO{sub 3} (0.0 ≤ x ≤ 0.50) manganite synthesized by sol–gel method is reported. An increase in Curie temperature (T{sub C}) with an increase in Pr content is observed. The samples with x = 0.0–0.40 show first-order phase transition whereas the sample with x = 0.50 shows second-order phase transition near T{sub C}. The estimated values of critical exponents β = 0.75 and γ = 0.82 for the sample with x = 0.50 do not fall into any universality class. The sample with x = 0.50 shows maximum magnetic entropy change (|ΔS{sub m}| = (1.22 J kg{sup −1} K{sup −1}) at T{sub C} in an applied magnetic field of 40 kOe, which is associated with magnetocaloric effect (MCE). All the samples show semiconducting behavior and also follow Mott’s variable range hopping (VRH) model below the charge ordering temperature (T{sub CO}). The changes in magnetic and transport properties are correlated with the changes in the structural parameters of the samples. The results are discussed in view of the effect of Pr doping on the 6s{sup 2} lone pair character of Bi{sup 3+} ions and disorder in the samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2003

Lightning and Other Influences On Tropical Tropospheric Ozone: Empirical Studies of Covariation

Tropical and subtropical tropospheric ozone are important radiatively active species, with particularly large effects in the upper third of the troposphere. Temporal variability of O3 has proved difficult to simulate day by day in process models. Thus, individual roles of lightning, biomass burning, and other pollution in providing precursor NO(x), radicals, and chain carriers (CO, hydrocarbons) remain unquantified by simulation, and it is theoretically reasonable that individual roles are magnified by a joint synergy. We use wavelet analysis and Burg-algorithm maximum entropy spectral analyses to describe time-scales and correlation of ozone with proxies for processes controlling its concentration. Our empirical studies link time variations apparent in several datasets: the SHADOZ (Southern Hemisphere Additional Ozonesondes) network stations (Nairobi, Fiji), and auxiliary series with power to explain ozone-determining processes, with some interpretation based on the TTO (Tropical Tropospheric Ozone) product derived from TOMS (the Total Ozone Mapping Spectrometer). The auxiliary series are The OTD/LIS(Optical Transient Detector/Lightning Imaging Sensor) measurements of the lightning NO(x) source, the OLR (Outgoing Longwave Radiation)measurement of high-topped clouds, and standard meteorological variables from the United States NCEP (National Centers for Environmental Prediction) and Data Assimilation Office analyses. Concentrating on equatorial ozone, we compare the statistical evidence on the variability of tropospheric ozone. Important variations occur on approximately two-week, two-month (Madden-Julian Oscillation) and annual scales, and relations with OLR suggest controls associated with continental clouds. Hence we are now using the Lightning Imaging Sensor data set to indicate NO(x) sources. We report initial results defining relative roles of the process mentioned affecting O3 using their covariance properties.

Chatfield, Robert B.↗
NASA NTRS2004

A Novel Liquid-Liquid Transition in Undercooled Ti-Zr-Ni Liquids

If crystallization can be avoided, liquids enter a metastable (undercooled) state below their equilibrium liquidus temperatures, T(sub l), finally 'freezing' into a glass below a characteristic temperature called the glass transition temperature, T(sub g). In rare cases, the undercooled liquid may undergo a liquid-liquid phase transition (liquid polymorphism) before entering the glassy state. This has been suggested from experimental studies of H2O and Si. Such phase transitions have been predicted in some stable liquids, ie. above T(sub l) at atmospheric pressure, for SiO2 and BeF2, but these have not been verified experimentally. They have been observed in liquids of P, Si and C, but only under high pressure. In this letter we present the first experimental evidence for a phase transition in a low viscosity metallic liquid that is driven by an approach to a constant entropy configuration state and correlated with a growing icosahedral order in the liquid. A maximum in the specific heat at constant pressure, similar to what is normally observed near T(sub g), is reported for undercooled liquids of quasicrystal-forming Ti-Zr-Ni alloys. A two-state excitation model that includes cooperativity by incorporating a temperature-dependent excitation energy, fits the specific heat data well, signaling a phase transition. An inflection in the liquid density with decreasing temperature instead of a discontinuity indicates that this is not a typical first order phase transition; it could be a weakly first order or higher order transition. While showing many similarities to a glass transition, this liquid-liquid phase transition occurs in a mobile liquid, making it novel.

Lee, G. W.↗
NASA NTRS2021

NICER Discovery of Millisecond X-Ray Pulsations and an Ultracompact Orbit in IGR J17494-3030

We report the detection of 376.05 Hz (2.66 ms) coherent X-ray pulsations in NICER observations of a transient outburst of the low-mass X-ray binary IGR J17494−3030 in 2020 October/November. The system is an accreting millisecond X-ray pulsar in a 75-minute ultracompact binary. The mass donor is most likely a ≃0.02 Mꙩ finite-entropy white dwarf composed of He or C/O. The fractional rms pulsed amplitude is 7.4%, and the soft (1–3 keV) X-ray pulse profile contains a significant second harmonic. The pulsed amplitude and pulse phase lag (relative to our mean timing model) are energy dependent, each having a local maximum at 4 and 1.5 keV, respectively. We also recovered the X-ray pulsations in archival 2012 XMM-Newton observations, allowing us to measure a long-term pulsar spin-down rate of ύ= -2.1(7) x (10)^(-14) Hz/s and to infer a pulsar surface dipole magnetic field strength of ≃10^(9)G. We show that the mass transfer in the binary is likely nonconservative, and we discuss various scenarios for mass loss from the system.

Mason Ng↗
NASA NTRS1987

Performance evaluation of fault tolerant systems represented by Markov models

A method to evaluate the performance of fault tolerant systems whose configuration can be represented by time-invariant, discrete-time, discrete-state Markov models is introduced. Each state is assumed to be associated with a constant qualitative measure of the system's performance. The method first computes the moments of the performance probability mass function (PMF) and then finds an approximating function that has the same moments. The form of this function is a maximum entropy solution of the moment matching problem. A simple algorithm for calculating the necessary moments is derived and a method for finding the approximate performance PMF is suggested. After some modification, the method is applied to an example, the Inertial Upper Stage navigation system.

Missana, Jean-Olivier A. A.↗
NASA NTRS1990

MHD intermediate shocks in coronal mass ejections

A simplified model of coronal mass ejections is considered in which at least a portion of the interaction with the background corona involves a shock wave, and the allowable shock solutions and their compressive signatures are examined. The MHD shock-jump equations have a maximum of three possible types of solutions with an entropy rise for fixed values of the physical variables (slow, intermediate, and fast shocks). However, one of the three solution classes (the intermediate shock) is widely believed to not occur in nature and is regarded as nonevolutionary or extraneous. Without the intermediate shock, there is no multiplicity of solutions in that only one shock (or none) can occur for given physical values. All three potential shock types are considered, and it is shown solely on the basis of the shock-jump equations, that intermediate shocks must exist along some segment of the shock front for certain parametric regimes and for conditions that probably occur in some coronal mass ejections.

Steinolfson, R. S.↗
NASA NTRS1987

A scanning modulation collimator observation of the high-energy X-ray source in the Crab Nebula

Two-dimensional maps of the 22-64 keV emission from the Crab Nebula with an angular resolution of 15 arcsec has been synthesized. The maps are generated by application of a maximum entropy method operating on a series of one-dimensional scans obtained with a balloon-borne modulation collimator telescope. The two-dimensional size, shape and orientation of the hard X-ray nebula relative to the pulsar have been measured for the first time. The implications of these results for models of electron transport in the Crab are discussed, and the geometry of the observed X-ray nebula is related to other features of the Crab Nebula system.

Pelling, R. M.↗
DOE OSTI2015

The magnetic phase transition in Mn{sub 1.1}Fe{sub 0.9}P{sub 1−x}Ge{sub x} magnetocaloric alloys

Mn-Fe-P-Ge alloys are promising, low cost, high performance candidates for magnetic cooling applications based on the magnetocaloric effect. These alloys undergo a magnetic phase transition which induces a large entropy change (ΔS). Experimental and modeling studies were conducted to study this transition for varying Ge content. Landau theory and the Bean-Rodbell model were applied to Mn{sub 1.1}Fe{sub 0.9}P{sub 1−x}Ge{sub x} (x = 0.26, 0.3, and 0.32) melt spun ribbons to model the phase transition and the associated entropy change. The critical behavior of these alloys was studied. The critical composition range at which the cross over from first order to second order magnetic transition occurs was determined. The calculated thermodynamic values and critical temperatures were in good agreement with our experimental results. A high maximum entropy change (ΔS) of ∼44.9 J kg{sup −1} K{sup −1} was observed in Mn{sub 1.1}Fe{sub 0.9}P{sub 0.74}Ge{sub 0.26} in a 5 T applied magnetic field. The results suggest that Mn-Fe-P-Ge alloys are very attractive materials for near room temperature magnetic cooling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗