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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Investigation of Magnetic, Magnetocaloric, and Critical Properties of La{sub 0.5}Ba{sub 0.5}MnO{sub 3} Manganite

We present an extensive study of the magnetic properties of a novel La{sub 0.5}Ba{sub 0.5}MnO{sub 3} perovskite material prepared by the hydrothermal method. The explored sample was structurally studied by the x-ray diffraction (XRD) method which confirms the formation of a pure cubic phase of a perovskite structure with Pm3m space group. The magnetic properties were probed by employing temperature M (T) and external magnetic field M (μ{sub o}H) dependence of magnetization measurements. A magnetic phase transition from ferromagnetic to paramagnetic phase occurs at 339 K in this sample. The maximum magnetic entropy change (|ΔS{sub M}{sup max}|) took a value of 1.4 J kg{sup − 1} K{sup − 1} at the applied magnetic field of 4.0 T for the explored sample and has also been found to occur at Curie temperature (T{sub C}). This large entropy change might be instigated from the abrupt reduction of magnetization at T{sub C}. The magnetocaloric effect (MCE) is maximum at T{sub C} as represented by M (μ{sub o}H) isotherms. The relative cooling power (RCP) is 243.2 J kg{sup − 1} at μ{sub o}H = 4.0 T. Moreover, the critical properties near T{sub C} have been probed from magnetic data. The critical exponents δ, β, and γ with values 3.82, 0.42, and 1.2 are close to the values predicted by the 3D Ising model. Additionally, the authenticity of the critical exponents has been confirmed by the scaling equation of state and all data fall on two separate branches, one for T < T{sub C} and the other for T > T{sub C}, signifying that the critical exponents obtained in this work are accurate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Bridging soft-hard transport properties of quark-gluon plasmas with CUJET3.0

A new model (CUJET3.0) of jet quenching in nuclear collisions coupled to bulk data constrained (VISH2+1D) viscous hydrodynamic backgrounds is constructed by generalizing the perturbative QCD based (CUJET2.0) model to include two complementary non-perturbative chromodynamical features of the QCD con_nement cross-over phase transition near Tc ≈ 160 MeV: (1) the suppression of quark and gluon chromo-electric-charged (cec) degrees of freedom and (2) the emergence of chromo-magnetic-monopole (cmm) degrees of freedom. Such a semi Quark Gluon Monopole Plasma (sQGMP) microscopic scenario is tested by comparing predictions of the leading hadron nuclear modification factors, R AA h (pT > 10GeV=c;√s), and their azimuthal elliptic asymmetry v 2 h (pT > 10GeV=c;√s) with available data on h =π, D;B jet fragments from nuclear collisions at RHIC (√s = 0.2 ATeV) and LHC(√s = 2.76 ATeV). The cmm degrees of freedom in the sQGMP model near T c are shown to solve robustly the long standing R AA vs v 2 puzzle by predicting a maximum of the jet quenching parameter field g(E; T)/T 3 near T c . The robustness of CUJET3.0 model to a number of theoretical uncertainties is critically tested. Moreover the consistency of jet quenching with observed bulk perfect uidity is demonstrated by extrapolating the sQGMP qˆ down to thermal energy E ~ 3T scales and showing that the sQGMP shear viscosity to entropy density ratio η/s ≈ T 3 /qˆ falls close to the unitarity bound, 1/4π, in the range (1–2)Tc. Detailed comparisons of the CUJET2.0 and CUJET3.0 models reveal the fact that remarkably different qˆ(T) dependence could be consistent with the same R AA data and could only be distinguished by anisotropy observables. Furthermore, these findings demonstrate clearly the inadequacy of focusing on the jet path averaged quantity as the only relevant medium property to characterize jet quenching, and point to the crucial roles of other essential factors beyond just the , such as the chromo electric and magnetic composition of the plasma, the screening masses and the running couplings at multiple scales which all strongly influence jet energy loss.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Flexocaloric effect near a ferroelastic transition

A Ginzburg-Landau model embedded into a vibrational model is used to study the flexocaloric effect in a beam near a ferroelastic transition. The caloric response upon bending is characterized by the isothermal entropy change and the adiabatic temperature change of the beam. Here, we obtain a larger response relative to the strength of the applied forces at temperatures slightly above the transition temperature. It is also obtained that the maximum caloric response is almost linear with the bending angle of the beam, whereas the relation between the bending angle and the applied forces is highly nonlinear. Small hysteresis associated with the phase transition is obtained for sufficiently large bending forces due to the existence of a critical point in the temperature-stress phase diagram of the ferroelastic material. Finally, the microstructure changes with bending in the beam are consistent with previous experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Note on one-fluid modeling of low-frequency Alfvénic fluctuations in a solar wind plasma with multi-ion components

A simple point of view that non-zero Alfvén ratio (residual energy) appears as a consequence of one-fluid modeling of uni-directional Alfvén waves in a solar wind plasma is presented. Since relative speeds among ions are incorporated into the one-fluid model as a pressure anisotropy, the Alfvén ratio can be finite due to the decrease in the phase velocity. It is shown that a proton beam component typically found in the solar wind plasma can contribute to generating non-zero Alfvén ratio observed in the solar wind plasma. Local equilibrium velocity distribution functions of each ion component are also discussed by using maximum entropy principle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Light Dark Matter from Entropy Dilution

We show that a thermal relic which decouples from the standard model (SM) plasma while relativistic can be a viable dark matter (DM) candidate, if the decoupling is followed by a period of entropy dilution that heats up the SM, but not the dark sector. Such diluted hot relics can be as light as few keV, while accounting for the entirety of the DM, and not conflicting with cosmological and astrophysical measurements. The requisite dilution can be achieved via decays of a heavy state that dominates the energy budget of the universe in the early matter dominated era. The heavy state decays into the SM particles, heats up the SM plasma, and dilutes the hidden sector. The interaction required to equilibrate the two sectors in the early universe places a bound on the maximum possible dilution as a function of the decoupling temperature. As an example of diluted hot relic DM we consider a light Dirac fermion with a heavy dark photon mediator. We present constraints on the model from terrestrial experiments (current and future), astrophysics, and cosmology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

System for uncollimated digital radiography

The inversion algorithm based on the maximum entropy method (MEM) removes unwanted effects in high energy imaging resulting from an uncollimated source interacting with a finitely thick scintillator. The algorithm takes as input the image from the thick scintillator (TS) and the radiography setup geometry. The algorithm then outputs a restored image which appears as if taken with an infinitesimally thin scintillator (ITS). Inversion is accomplished by numerically generating a probabilistic model relating the ITS image to the TS image and then inverting this model on the TS image through MEM. This reconstruction technique can reduce the exposure time or the required source intensity without undesirable object blurring on the image by allowing the use of both thicker scintillators with higher efficiencies and closer source-to-detector distances to maximize incident radiation flux. The technique is applicable in radiographic applications including fast neutron, high-energy gamma and x-ray radiography using thick scintillators.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Inflection points of microcanonical entropy: Monte Carlo simulation of q state Potts model on a finite square lattice

Traditional definition of phase transition involves an infinitely large system in thermodynamic limit. Finite systems such as biological proteins exhibit cooperative behavior similar to phase transitions. We employ recently discovered analysis of inflection points of microcanonical entropy to estimate the transition temperature of the phase transition in q state Potts model on a finite two dimensional square lattice for q=3 (second order) and q=8 (first order). The difference of energy density of states (DOS) Δ ln g(E) = ln g(E+ ΔE) −ln g(E) exhibits a point of inflexion at a value corresponding to inverse transition temperature. This feature is common to systems exhibiting both first as well as second order transitions. While the difference of DOS registers a monotonic variation around the point of inflexion for systems exhibiting second order transition, it has an S-shape with a minimum and maximum around the point of inflexion for the case of first order transition.

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

Evaluating the grain-scale deformation behavior of a single-phase FCC high entropy alloy using synchrotron high energy diffraction microscopy

We report although the deformation behavior of high-entropy alloys (HEAs) has been extensively studied at the macroscale, many important properties have yet to be explored for these alloys at the microscale, thus hampering accurate prediction of damage and failure processes. Synchrotron high-energy diffraction microscopy (HEDM) and fast-Fourier transform-based crystal plasticity modeling was conducted to investigate the three-dimensional (3D) grain-resolved micromechanical response for approximately 1,900 constituent grains within a single-phase FCC HEA up to 1% applied strain. The evolution of grain-resolved elastic strains, lattice reorientations, and maximum resolved shear stresses (mRSS) were evaluated to quantify elastic, yield, and fully plastic behavior. Overall, the initial critical resolved shear stress (CRSS), determined via in situ HEDM and companion modeling, was found to be > 20% higher than estimated using the classical polycrystalline Taylor factor (M = 3.06). However, a descriptive parameter based on the average grain-resolved Taylor factor ($\overline{M}$) was found to show excellent agreement with plastic yielding behavior observed within HEDM datasets. Noticeable deviations in HEDM lattice reorientations compared to both EVP-FFT simulations and classical predictions for FCC polycrystals were discovered, highlighting the complexity in correlating local lattice reorientations, Taylor, and Schmid factors with plastic response for this material at the grain-scale. Therefore, it is anticipated that the overall trends and parameter identification of 3D grain-resolved properties in this study can serve as an important foundation for continued mesoscale investigation on both well-established and newly developed Cantor-like HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

NEW HYPERON EQUATIONS OF STATE FOR SUPERNOVAE AND NEUTRON STARS IN DENSITY-DEPENDENT HADRON FIELD THEORY

We develop new hyperon equation of state (EoS) tables for core-collapse supernova simulations and neutron stars. These EoS tables are based on a density-dependent relativistic hadron field theory where baryon-baryon interaction is mediated by mesons, using the parameter set DD2 for nucleons. Furthermore, light and heavy nuclei along with interacting nucleons are treated in the nuclear statistical equilibrium model of Hempel and Schaffner-Bielich which includes excluded volume effects. Of all possible hyperons, we consider only the contribution of Λs. We have developed two variants of hyperonic EoS tables: in the npΛφ case the repulsive hyperon-hyperon interaction mediated by the strange φ meson is taken into account, and in the npΛ case it is not. The EoS tables for the two cases encompass a wide range of densities (10{sup –12} to ∼1 fm{sup –3}), temperatures (0.1 to 158.48 MeV), and proton fractions (0.01 to 0.60). The effects of Λ hyperons on thermodynamic quantities such as free energy per baryon, pressure, or entropy per baryon are investigated and found to be significant at higher densities. The cold, β-equilibrated EoS (with the crust included self-consistently) results in a 2.1 M {sub ☉} maximum mass neutron star for the npΛφ case, whereas that for the npΛ case is 1.95 M {sub ☉}. The npΛφ EoS represents the first supernova EoS table involving hyperons that is directly compatible with the recently measured 2 M {sub ☉} neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Enhancement of the dark matter abundance before reheating: Applications to gravitino dark matter

In the first stages of inflationary reheating, the temperature of the radiation produced by inflaton decays is typically higher than the commonly defined reheating temperature T RH ~ (Γ φ M P ) 1/2 where Γ φ is the inflaton decay rate. Here we consider the effect of particle production at temperatures at or near the maximum temperature attained during reheating. We show that the impact of this early production on the final particle abundance depends strongly on the temperature dependence of the production cross section. For $\langle$σv$\rangle$ ~ T n /M n + 2 , and for n < 6, any particle produced at T max is diluted by the later generation of entropy near T RH . This applies to cases such as gravitino production in low scale supersymmetric models (n = 0) or NETDM models of dark matter (n = 2). However, for n ≥ 6 the net abundance of particles produced during reheating is enhanced by over an order of magnitude, dominating over the dilution effect. This applies, for instance to gravitino production in high scale supersymmetry models where n = 6.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Statistical Theory on the Functional Form of Cloud Particle Size Distributions

Abstract Several functional forms of cloud particle size distributions (PSDs) have been used in numerical modeling and remote sensing retrieval studies of clouds and precipitation, including exponential, gamma, lognormal, and Weibull distributions. However, there is no satisfying theoretical explanation as to why certain distribution forms preferentially occur instead of others. Intuitively, the analytical form of a PSD can be derived by directly solving the general dynamic equation, but no analytical solutions have been found yet. Instead of a process-level approach, the use of the principle of maximum entropy (MaxEnt) for determining the theoretical form of PSDs from the perspective of system is examined here. MaxEnt theory states that the probability density function with the largest information entropy among a group satisfying the given properties of the variable should be chosen. Here, the issue of variability under coordinate transformations that arises using the Gibbs–Shannon definition of entropy is identified, and the use of the concept of relative entropy to avoid these problems is discussed. Focusing on cloud physics, the four-parameter generalized gamma distribution is proposed as the analytical form of a PSD using the principle of maximum (relative) entropy with assumptions on power-law relations among state variables, scale invariance, and a further constraint on the expectation of one state variable (e.g., bulk water mass). The four-parameter generalized gamma distribution is very flexible to accommodate various type of constraints that could be assumed for cloud PSDs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Investigation of Molecular Diffusion at Block Copolymer Thin Films Using Maximum Entropy Method-Based Fluorescence Correlation Spectroscopy and Single Molecule Tracking

Fluorescence correlation spectroscopy (FCS) has been widely used to investigate molecular diffusion behavior in various samples. The use of the maximum entropy method (MEM) for FCS data analysis provides a unique means to determine multiple distinct diffusion coefficients without a priori assumption of their number. Comparison of the MEM-based FCS method (MEM-FCS) with another method will reveal its utility and advantage as an analytical tool to investigate diffusion dynamics. Herein, we measured diffusion of fluorescent probes doped into nanostructured thin films using MEM-FCS, and validated the results with single molecule tracking (SMT) data. The efficacy of the MEM code employed was first demonstrated by analyzing simulated FCS data for systems incorporating one and two diffusion modes with broadly distributed diffusion coefficients. The MEM analysis accurately afforded the number of distinct diffusion modes and their mean diffusion coefficients. These results contrasted with those obtained by fitting the simulated data to conventional two-component and anomalous diffusion models, which yielded inaccurate estimates of the diffusion coefficients. Subsequently, the MEM analysis was applied to FCS data acquired from hydrophilic dye molecules incorporated into microphase-separated polystyrene-block-poly(ethylene oxide) (PS-b-PEO) thin films characterized under a water-saturated nitrogen atmosphere. The MEM analysis revealed distinct fast and slow diffusion components attributable to molecules diffusing on the film surface and inside the film, respectively. SMT studies of the same materials yielded trajectories for mobile molecules that appear to follow the curved PEO microdomains. Diffusion coefficients obtained from the SMT data were consistent with those obtained for the slow diffusion component detected by MEM-FCS. Furthermore, these results highlight the utility of MEM-FCS and SMT for gaining complementary information on molecular diffusion processes in heterogeneous material systems.

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

Hydrogen bond arrangements in (H 2 O) 20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis

Here we provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H 2 O) 20 (D-cage), (H 2 O) 24 (T-cage), and (H 2 O) 28 (H-cage) hollow cages making up structures I (sI) and II (sII) of clathrate hydrate lattices. Based on the enumeration of the possible hydrogen bonding networks for a fixed oxygen atom scaffold, the residual entropy (S 0 ) of these three gas phase cages was estimated at 0.754 82, 0.754 44, and 0.754 17 · Nk b , where N is the number of molecules and k b is Boltzmann’s constant. A previously identified descriptor of enhanced stability based on the relative arrangement and connectivity of nearest-neighbor fragments on the polyhedral water cluster [strong-weak-effective-bond model] also applies to the larger hollow cages. The three cages contain a maximum of 7, 9, and 11 such preferable arrangements of trans nearest dimer pairs with one “free” OH bond on the donor molecule (t1d dimers). The Many-Body Expansion (MBE) up to the 4-body suggests that the many-body terms vary nearly linearly with the cluster binding energy. Using a hierarchical approach of screening the relative stability of networks starting from optimizations with the TIP4P, TTM2.1-F, and MB-pol classical potentials, subsequently refining at more accurate levels of electronic structure theory (DFT and MP2), and finally correcting for zero-point energy, we were able to identify a group of four low-lying isomers of the (H 2 O) 24 T-cage, two of which are antisymmetric and the other two form a pair of antipode configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Improved ion heating in fast ignition by pulse shaping

The fast ignition paradigm for inertial fusion offers increased gain and tolerance of asymmetry by compressing fuel at low entropy and then quickly igniting a small region. Because this hotspot rapidly disassembles, the ions must be heated to ignition temperature as quickly as possible, but most ignitor designs directly heat electrons. A constant-power ignitor pulse, which is generally assumed, is suboptimal for coupling energy from electrons to ions. Using a simple model of a hotspot in isochoric plasma, a novel pulse shape to maximize ion heating is presented in analytical form. Bounds are derived on the maximum ion temperature attainable by electron heating only. Moreover, arranging for faster ion heating allows a smaller hotspot, improving fusion gain. As a result, under representative conditions, the optimized pulse can reduce ignition energy by over 20%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Towards a greater understanding of serrated flows in an Al-containing high-entropy-based alloy

A serrated flow, which occurs in a material undergoing mechanical deformation, is a complex process of great engineering significance. Here statistical, dynamical, and multifractal modeling and analyses were performed on the stress-time series to characterize and model the stress-drop behavior of an Al 0.5 CoCrCuFeNi high-entropy alloy (HEA). Results indicate that the spatiotemporal dynamics of the serrated flow is affected by changes in the strain rate and test temperature. The sample entropy, in general, was found to be the highest in the samples tested at 500°C. The higher complexity in the serrated flow at this temperature appeared to be associated with the stress-drop behavior that had intermediate values in terms of the maximum stress drop, the multifractality of the data set, and the histogram distributions. Moreover, the sample entropy was the lowest for the samples tested at 600 °C. The lower complexity values were associated with a wider multifractal spectrum and a less uniform and sparser distribution of the stress-drop magnitudes. In terms of the serration types, Type-C serrations were related to the lowest complexity values, widest multifractal spectra, and higher probability of exhibiting larger stress drops. Conversely, Type-A and B serrations were associated with the higher complexity, narrower spectra, and lower probability of higher stress drops. In conclusion, the body-centered-cubic (BCC) structure and the fully-ordered L1 2 nano-particles were found to emerge in the samples at 600°C and are thought to be linked to the decreased spatiotemporal correlations in the stressdrop behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2019

New perspectives on supercritical methane adsorption in shales and associated thermodynamics

Understanding methane adsorption behavior in shales is fundamental for optimizing shale gas development as the adsorbed methane is a large portion of the subsurface shale gas resource. However, the adsorption mechanism of supercritical methane in shales and associated thermodynamics are poorly understood because the equation of state of the adsorbed methane is unmeasurable. This work analyzed adsorption equilibria (up to 32 MPa and 393.15 K) using a rigorous framework that can account for non-ideal gas properties and accurately extrapolate absolute adsorption uptakes from measured adsorption isotherms. The framework also allows a straightforward calculation of thermodynamic potentials relevant to adsorption such as enthalpy and entropy. Modelling results show that methane adsorption isotherms in shale under different pressures and temperatures are represented by a two dimensional adsorption isotherm surface. The density of the adsorbed methane in shales depends on temperature and pressure, which is always lower than the liquid methane density but higher than the corresponding gaseous methane density. The temperature-dependent and pressure-dependent characteristics of adsorbed methane density leads to the corresponding temperature-dependent and pressure-dependent measured/absolute adsorption isotherms. The maximum adsorption uptake of shales is independent of temperature and pressure. The isosteric enthalpy/entropy of adsorption and enthalpy/entropy of adsorbed methane are found to be temperature- and surface coverage-dependent. These new findings not only clarify some historical misunderstandings of methane adsorption in shales for engineering application, but also provide a novel framework for interpreting methane adsorption behavior in shales and for determining the associated thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Diffusivity anomaly in modified Stillinger-Weber liquids

By modifying the tetrahedrality (the strength of the three body interactions) in the well-known Stillinger-Weber model for silicon, we study the diffusivity of a series of model liquids as a function of tetrahedrality and temperature at fixed pressure. Previous work has shown that at constant temperature, the diffusivity exhibits a maximum as a function of tetrahedrality, which we refer to as the diffusivity anomaly, in analogy with the well-known anomaly in water upon variation of pressure at constant temperature. We explore to what extent the structural and thermodynamic changes accompanying changes in the interaction potential can help rationalize the diffusivity anomaly, by employing the Rosenfeld relation between diffusivity and the excess entropy (over the ideal gas reference value), and the pair correlation entropy, which provides an approximation to the excess entropy in terms of the pair correlation function. We find that in the modified Stillinger-Weber liquids, the Rosenfeld relation works well above the melting temperatures but exhibits deviations below, with the deviations becoming smaller for smaller tetrahedrality. Further we find that both the excess entropy and the pair correlation entropy at constant temperature go through maxima as a function of the tetrahedrality, thus demonstrating the close relationship between structural, thermodynamic, and dynamical anomalies in the modified Stillinger-Weber liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Estimating the joint distribution of rate parameters across multiple reactions in the absence of experimental data

Here, a procedure for determining the joint uncertainty of Arrhenius parameters across multiple combustion reactions of interest is demonstrated. This approach is capable of constructing the joint distribution of the Arrhenius parameters arising from the uncertain measurements performed in specific target experiments without having direct access to the underlying experimental data. The method involves constructing an ensemble of hypothetical data sets with summary statistics consistent with the available information reported by the experimentalists, followed by a fitting procedure that learns the structure of the joint parameter density across reactions using this consistent hypothetical data as evidence. The procedure is formalized in a Bayesian statistical framework, employing maximum-entropy and approximate Bayesian computation methods and utilizing efficient Markov chain Monte Carlo techniques to explore data and parameter spaces in a nested algorithm. We demonstrate the application of the method in the context of experiments designed to measure the rates of selected chain reactions in the H 2 -O 2 system and highlight the utility of this approach for revealing the critical correlations between the parameters within a single reaction and across reactions, as well as for maximizing consistency when utilizing rate parameter information in predictive combustion modeling of systems of interest.

97 MATHEMATICS AND COMPUTING↗