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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Unravelling the mechanism of pressure induced polyamorphic transition in an inorganic molecular glass

The atomic structure of a germanium doped phosphorous selenide glass of composition Ge 2.8 P 57.7 Se 39.5 is determined as a function of pressure from ambient to 24 GPa using Monte-Carlo simulations constrained by high energy x-ray scattering data. The ambient pressure structure consists primarily of P 4 Se 3 molecules and planar edge shared phosphorus rings, reminiscent of those found in red phosphorous as well as a small fraction of locally clustered corner-sharing GeSe 4 tetrahedra. This low-density amorphous phase transforms into a high-density amorphous phase at ~6.3 GPa. The high-pressure phase is characterized by an extended network structure. The polyamorphic transformation between these two phases involves opening of the P 3 ring at the base of the P 4 Se 3 molecules and subsequent reaction with red phosphorus type moieties to produce a cross linked structure. The compression mechanism of the low-density phase involves increased molecular packing, whereas that of the high pressure phase involves an increase in the nearest-neighbor coordination number while the bond angle distributions broaden and shift to smaller angles. The entropy and volume changes associated with this polyamorphic transformation are positive and negative, respectively, and consequently the corresponding Clapeyron slope for this transition would be negative. This result has far reaching implications in our current understanding of the thermodynamics of polyamorphic transitions in glasses and glass-forming liquids.

42 ENGINEERING↗
DOE OSTI2020

Significant enhancement of magnetocaloric effect in a NiMnCuGa Heusler alloy through textural modification

Magnetocaloric materials are of increasing interest to bring magnetic refrigeration to everyday households and drastically impact the energy demands for temperature control devices. In this work, a polycrystalline Heusler alloy of composition Ni2Mn0.76Cu0.24Ga with coinciding structural and magnetic transformation temperatures was subjected to compressive stress assisted thermal cycling (SATC) to enhance the magnetic properties by inducing a preferred orientation in the martensite. Isofield magnetization measurements showed a sharpening of the transformation between ferromagnetic martensite and paramagnetic austenite due to SATC. In isothermal magnetization measurements, SATC was seen to increase the magnetostructural coupling. With a 2 T applied magnetic field, the magnetocaloric effect (MCE) increased from ∼10 to ∼25 J/kg K and the refrigeration capacity (RC) almost doubled due to SATC. Heat capacity measurements were largely unaffected by SATC. The change in adiabatic temperature was estimated by using Cp and change in magnetic entropy (ΔSM) calculations. SATC was seen to increase ΔTad from ∼1.2 K to 2 K for an applied magnetic field of 2 T. Neutron diffraction measurements revealed highly textured martensite in the as received state that rotated to a more ideal preferred orientation after SATC that enhanced the magnetostructural transformation; and thus, improving the MCE and ΔTad.

McLeod, M. V. (ORCID:0000000329883516)↗
NASA NTRS1972

Sonic-boom minimization.

There have been many attempts to reduce or eliminate the sonic boom. Such attempts fall into two categories: (1) aerodynamic minimization and (2) exotic configurations. In the first category changes in the entropy and the Bernoulli constant are neglected and equivalent body shapes required to minimize the overpressure, the shock pressure rise and the impulse are deduced. These results include the beneficial effects of atmospheric stratification. In the second category, the effective length of the aircraft is increased or its base area decreased by modifying the Bernoulli constant a significant fraction of the flow past the aircraft. A figure of merit is introduced which makes it possible to judge the effectiveness of the latter schemes.

Seebass, R.↗
DOE OSTI2021

Correlated Response of Protein Side-Chain Fluctuations and Conformational Entropy to Ligand Binding

The heterogeneous fast side-chain dynamics of proteins plays crucial roles in molecular recognition and binding. Site-specific NMR experiments quantify these motions by measuring the model-free order parameter (O axis 2 ) on a scale of 0 (most flexible) to 1 (least flexible) for each methyl-containing residue of proteins. In this work, we have examined ligand-induced variations in the fast side-chain dynamics and conformational entropy of calmodulin (CaM) using five different CaM–peptide complexes. O axis 2 of CaM in the ligand-free (O axis,U 2 ) and ligand-bound (O axis,B 2 ) states are calculated from molecular dynamics trajectories and conformational energy surfaces obtained using the adaptive biasing force (ABF) method. ΔO axis 2 = O axis,B 2 – O axis,U 2 follows a Gaussian-like unimodal distribution whose second moment is a potential indicator of the binding affinity of these complexes. The probability for the binding-induced O axis,U 2 → O axis,B 2 transition decreases with increasing magnitude of ΔO axis 2 , indicating that large flexibility changes are improbable for side chains of CaM after ligand binding. A linear correlation established between ΔOaxis2 and the conformational entropy change of the protein makes possible the determination of the conformational entropy of binding of protein–ligand complexes. The results not only underscore the functional importance of fast side-chain fluctuations but also highlight key motional and thermodynamic correlates of protein–ligand binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Entropy Generation Across Earth's Bow Shock

Earth's bow shock is a transition layer that causes an irreversible change in the state of plasma that is stationary in time. Theories predict entropy increases across the bow shock but entropy has never been directly measured. Cluster and Double Star plasma experiments measure 3D plasma distributions upstream and downstream of the bow shock that allow calculation of Boltzmann's entropy function H and his famous H-theorem, dH/dt ~ O. We present the first direct measurements of entropy density changes across Earth's bow shock. We will show that this entropy generation may be part of the processes that produce the non-thermal plasma distributions is consistent with a kinetic entropy flux model derived from the collisionless Boltzmann equation, giving strong support that solar wind's total entropy across the bow shock remains unchanged. As far as we know, our results are not explained by any existing shock models and should be of interests to theorists.

Parks, George K.↗
NASA NTRS2020

Analyzing Changes in the Complexity of Climate in the Last Four Decades Using MERRA-2 Radiation Data

The energy balance of the Earth is controlled by the shortwave and longwave radiation emitted to space. Changes in the thermodynamic state of the system over time afect climate and are noticeable when viewing the system as a whole. In this paper, we study the changes in the complexity of climate in the last four decades using data from the Modern-Era Retrospective analysis for Research and Applications, Version 2 (MERRA-2). First, we study the complexity of the shortwave and longwave radiation felds independently using Approximate Entropy and Sample Entropy, observing that the rate of complexity change is faster for shortwave radiation. Then, we study the causality of those changes using Transfer Entropy to capture the non-linear dynamics of climate, showing that the changes are mainly driven by the variations in shortwave radiation. The observed behavior of climatic complexity could be explained by the changes in cloud amount, and we research that possibility by investigating its evolution from a complexity perspective using data from the International Satellite Cloud Climatology Project (ISCCP).

Delgado-Bonal, Alfonso↗
DOE OSTI2020

Simple non-perturbative resummation schemes beyond mean-field II: Thermodynamics of scalar φ4 theory in 1 + 1 dimensions at arbitrary coupling

Recently, non-perturbative approximate solutions were presented that go beyond the well-known mean-field resummation. In this work, these non-perturbative approximations are used to calculate finite-temperature equilibrium properties for scalar [Formula: see text] theory in two dimensions such as the pressure, entropy density and speed of sound. Unlike traditional approaches, it is found that results are well-behaved for arbitrary temperature/coupling strength, are independent of the choice of the renormalization scale [Formula: see text], and are apparently converging as the resummation level is increased. Results also suggest the presence of a possible analytic cross-over from the high-temperature to the low-temperature regime based on the change in the thermal entropy density.

Astronomy & Astrophysics↗
DOE OSTI2021

Magnetoelastic transition and magnetocaloric effect in induction melted Fe 100-x Rh x bulk alloys with x = 50, 51

Magnetoelastic transitions (METs) in bulk in nearly equiatomic Fe-Rh alloys produced by arc melting may show poor reproducibility related to insufficient chemical homogeneity and presence of impurity phases in variable concentrations. To better understand the synthesis conditions that reliably yield bulk FeRh materials with reproducible MET characteristics, Fe 100-x Rh x alloys with x = 50, 50.5 and 51 at. % were prepared by induction melting and thermal annealing under identical conditions. The fabricated samples were cut into several slices, followed by characterization of METs in each of the slices using isothermal and isofield magnetization measurements, differential scanning calorimetry, and direct measurements of the magnetocaloric effect. All of the slices exhibit METs between the AFM and FM states, but the transitions are abrupt with nearly the same change of magnetization, ΔM, when x = 50.5 and 51, whereas for the x = 50 alloy the transition spreads over a wide temperature interval and ΔM may fluctuate by as much as 10 % from one specimen to another. A comparison of the magnetocaloric responses of x = 50 and 51 materials is presented. The clearly different effect of the magnetic field on the transition in both directions leads to significant differences in the reversibility and maximum values of the magnetic field-induced entropy and adiabatic temperature changes, as well as average hysteresis losses. In terms of reproducibility, our results suggest that induction melting is a more appropriate technique to prepare these binary alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Toward efficient elastocaloric systems: Predicting material thermal properties with high fidelity

A critical need to accurately model thermal behaviors of materials that exhibit strong elastocaloric effects, including predicting the effects themselves at varying stresses and temperatures, has been addressed using a simple and versatile physics-based approach. The key factor leading to the high precision is approximating the underlying elastic phase transition as a smooth modification of lattice entropy between coexisting phases. Once the phase transformation entropy is modeled to match experimentally measured strain as a function of temperature and applied stress, estimating the heat capacity, entropy, and isothermal entropy and adiabatic temperature changes in temperature-stress coordinates becomes straightforward. This approach provides insight into how thermal properties of elastocaloric materials vary through the transition based on strain measurements that are simple to perform and interpret. In addition to aiding in the rapid evaluation of new and existing elastocaloric materials, this advance is expected to prove invaluable for accurate heat transfer modeling aimed at designing efficient regenerative elastocaloric cooling devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ionic Peltier effect in Li-ion electrolytes

The coupled transport of charge and heat provide fundamental insights into the microscopic thermodynamics and kinetics of materials. We describe a sensitive ac differential resistance bridge that enables measurements of the temperature difference on two sides of a coin cell with a resolution of better than 10 μK. We use this temperature difference metrology to determine the ionic Peltier coefficients of symmetric Li-ion electrochemical cells as a function of Li salt concentration, solvent composition, electrode material, and temperature. The Peltier coefficients Π are negative, i.e., heat flows in the direction opposite to the drift of Li ions in the applied electric field, large, –Π > 30 kJ mol –1 , and increase with increasing temperature at T > 300 K. The Peltier coefficient is approximately constant on time scales that span the characteristic time for mass diffusion across the thickness of the electrolyte, suggesting that heat of transport plays a minor role in comparison to the changes in partial molar entropy of Li at the interface between the electrode and electrolyte. Here, our work demonstrates a new platform for studying the non-equilibrium thermodynamics of electrochemical cells and provides a window into the transport properties of electrochemical materials through measurements of temperature differences and heat currents that complement traditional measurements of voltages and charge currents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Entanglement and many-body effects in collective neutrino oscillations

Collective neutrino oscillations play a crucial role in transporting lepton flavor in astrophysical settings, such as supernovae, where the neutrino density is large. In this regime, neutrino-neutrino interactions are important and simulations in the mean-field approximation show evidence for collective oscillations occurring at timescales much shorter than those associated with vacuum oscillations. In this work, we study the out-of-equilibrium dynamics of a corresponding spin model using matrix product states and show how collective bipolar oscillations can be triggered by many-body correlations if appropriate initial conditions are present. We find entanglement entropies scaling at most logarithmically in the system size suggesting that classical tensor network methods could be efficient in describing collective neutrino dynamics more generally. These observation provide a clear path forward, not only to increase the accuracy of current simulations, but also to elucidate the mechanism behind collective flavor oscillations without resorting to the mean-field approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dynamical phase transitions in models of collective neutrino oscillations

Collective neutrino oscillations can potentially play an important role in transporting lepton flavor in astrophysical scenarios where the neutrino density is large, typical examples are the early universe and supernova explosions. It has been argued in the past that simple models of the neutrino Hamiltonian designed to describe forward scattering can support substantial flavor evolution on very short timescales t ≈ log(N) / (G Fρν ), with N the number of neutrinos, G F the Fermi constant and ρ ν the neutrino density. This finding is in tension with results for similar but exactly solvable models for which t ≈ √N/(G Fρν ) instead. In this work we provide a coherent explanation of this tension in terms of dynamical phase transitions (DPT) and study the possible impact that a DPT could have in more realistic models of neutrino oscillations and their mean-field approximation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Fine-tuning TrailMap: The utility of transfer learning to improve the performance of deep learning in axon segmentation of light-sheet microscopy images

Light-sheet microscopy has made possible the 3D imaging of both fixed and live biological tissue, with samples as large as the entire mouse brain. However, segmentation and quantification of that data remains a time-consuming manual undertaking. Machine learning methods promise the possibility of automating this process. This study seeks to advance the performance of prior models through optimizing transfer learning. We fine-tuned the existing TrailMap model using expert-labeled data from noradrenergic axonal structures in the mouse brain. By changing the cross-entropy weights and using augmentation, we demonstrate a generally improved adjusted F1-score over using the originally trained TrailMap model within our test datasets.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Data compression: The end-to-end information systems perspective for NASA space science missions

The unique characteristics of compressed data have important implications to the design of space science data systems, science applications, and data compression techniques. The sequential nature or data dependence between each of the sample values within a block of compressed data introduces an error multiplication or propagation factor which compounds the effects of communication errors. The data communication characteristics of the onboard data acquisition, storage, and telecommunication channels may influence the size of the compressed blocks and the frequency of included re-initialization points. The organization of the compressed data are continually changing depending on the entropy of the input data. This also results in a variable output rate from the instrument which may require buffering to interface with the spacecraft data system. On the ground, there exist key tradeoff issues associated with the distribution and management of the science data products when data compression techniques are applied in order to alleviate the constraints imposed by ground communication bandwidth and data storage capacity.

Tai, Wallace↗
NASA NTRS1994

Excitation of solar p-modes

We investigate the rates at which energy is supplied to individual p-modes as a function of their frequencies nu and angular degrees l. The observationally determined rates are compared with those calculated on the hypothesis that the modes are stochastically excited by turbulent convection. The observationally determined excitation rate is assumed to be equal to the product of the mode's energy E and its (radian) line width Gamma. We obtain E from the mode's mean square surface velocity with the aid of its velocity eigenfuction. We assume that Gamma measures the mode's energy decay rate, even though quasi-elastic scattering may dominate true absorption. At fixed l, E(Gamma) arises as nu(exp 7) at low nu, reaches a peak at nu approximately equal 3.5 mHz, and then declines as nu(exp 4.4) at higher nu . At fixed nu, E(Gamma) exhibits a slow decline with increasing l. To calculate energy input rates, P(sub alpha), we rely on the mixing-length model of turbulent convection. We find entropy fluctuations to be about an order of magnitude more effective than the Reynolds stress in exciting p-modes . The calculated P(sub alpha) mimic the nu(exp 7) dependence of E(Gamma) at low nu and the nu(exp -4.4) dependence at high nu. The break of 11.4 powers in the nu-dependence of E(Gamma) across its peak is attributed to a combination of (1) the reflection of high-frequency acoustic waves just below the photosphere where the scale height drops precipitously and (2) the absence of energy-bearing eddies with short enough correlation times to excite high-frequency modes. Two parameters associated with the eddy correlation time are required to match the location and shape of the break. The appropriate values of these parameters, while not unnatural, are poorly constrained by theory. The calculated P(sub alpha) can also be made to fit the magnitude of E(Gamma) with a reasonable value for the eddy aspect ratio. Our resutls suggest a possible explanation for the decline of mode energy with increasing l at fixed nu. Entropy fluctuations couple to changes in volume associated with the oscillation mode. These decrease with decreasing n at fixed nu, becoming almost zero for the f-mode.

Goldreich, Peter↗
NASA NTRS2000

Isentropic Compression of Multicomponent Mixtures of Fuels and Inert Gases

In selected aerospace applications of the fuels hydrazine and monomethythydrazine, there occur conditions which can result in the isentropic compression of a multicomponent mixture of fuel and inert gas. One such example is when a driver gas such as helium comes out of solution and mixes with the fuel vapor, which is being compressed. A second example is when product gas from an energetic device mixes with the fuel vapor which is being compressed. Thermodynamic analysis has shown that under isentropic compression, the fuels hydrazine and monomethylhydrazine must be treated as real fluids using appropriate equations of state. The appropriate equations of state are the Peng-Robinson equation of state for hydrazine and the Redlich-Kwong-Soave equation of state for monomethylhydrazine. The addition of an inert gas of variable quantity and input temperature and pressure to the fuel compounds the problem for safety design or analysis. This work provides the appropriate thermodynamic analysis of isentropic compression of the two examples cited. In addition to an entropy balance describing the change of state, an enthalpy balance is required. The presence of multicomponents in the system requires that appropriate mixing rules are identified and applied to the analysis. This analysis is not currently available.

Barragan, Michelle↗
DOE OSTI2023

Boron coordination change in barium borate melts and glasses and its contribution to configurational heat capacity, entropy, and fragility

High-energy x-ray diffraction from molten and glassy BaB 2 O 4 and BaB 4 O 7 has been performed using aerodynamic levitation and laser heating over a wide range of temperatures. Remarkably, even in the presence of a heavy metal modifier dominating x-ray scattering, it was possible to extract accurate values for the tetrahedral, sp 3 , boron fraction, N 4 , which declines with increasing temperature, using bond valence-based mapping from the measured mean B–O bond lengths while accounting for vibrational thermal expansion. These are used within a boron-coordination-change model to extract enthalpies, ΔH, and entropies, ΔS, of isomerization between sp 2 and sp 3 boron. The results for BaB 4 O 7 , ΔH = 22(3) kJ mol -1 boron, ΔS = 19(2) J mol -1 boron K -1 , agree quantitatively with those found previously for Na 2 B 4 O 7 . Analytical expressions for N 4 (J, T) and associated configurational heat capacity, $C_{P}^{conf}$(J, T), and entropy, S conf (J, T), contributions are extended to cover a wide composition range 0 ≤ J = BaO/B 2 O 3 ≤ 3 using a model for ΔH(J) and ΔS(J) derived empirically for lithium borates. Maxima in the $C_{P}^{conf}$(J, T g ) and fragility index contributions are thereby predicted for J ≲ 1, higher than the maximum observed and predicted in N 4 (J, T g ) at J ≃ 0.6. We discuss the utility of the boron-coordination-change isomerization model in the context of borate liquids containing other modifiers and the prospect of neutron diffraction to aid in empirical determinations of modifier-dependent effects, illustrated by new neutron diffraction data on Ba 11 B 4 O 7 glass, its well-known α-polymorph, and lesser-known δ-phase.

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

A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase

We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).

36 MATERIALS SCIENCE↗