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At least 1,351 records · Page 75

Bayesian approach to model-based extrapolation of nuclear observables

Here, we considered 10 global models based on nuclear density functional theory with realistic energy density functionals as well as two more phenomenological mass models. The emulators of two-neutron separation energy residuals and Bayesian confidence intervals defining theoretical error bars were constructed using Bayesian Gaussian processes and Bayesian neural networks. By establishing statistical methodology and parameters, we carried out extrapolations toward the two-neutron dripline. While both Gaussian processes (GP) and Bayesian neural networks reduce the root-mean-square (rms) deviation from experiment significantly, GP offers a better and much more stable performance. The increase in the predictive power of microscopic models aided by the statistical treatment is quite astonishing: The resulting rms deviations from experiment on the testing dataset are similar to those of more phenomenological models. The estimated credibility intervals on predictions make it possible to evaluate predictive power of individual models and also make quantified predictions using groups of models. The proposed robust statistical approach to extrapolation of nuclear model results can be useful for assessing the impact of current and future experiments in the context of model developments. The new Bayesian capability to evaluate residuals is also expected to impact research in the domains where experiments are currently impossible, for instance, in simulations of the astrophysical r process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Assessment of Variability of the TEC in the Equatorial Anomaly Region with a Focus over Africa Using Rz and F10.7 as Input Drivers

This paper mainly intends to address the assessment of altitudinal variability of the vertical total electron content (VTEC) extracted from the Global Positioning System (GPS), the new versions of the International Reference Ionosphere Extended to the Plasmasphere (IRI-Plas 2017), and a quick-run ionospheric electron density (NeQuick 2) model in the equatorial anomaly region with a focus over Africa. This is manipulated employing the daily sunspot number (Rz) and 10.7 cm solar radio flux (F10.7) indices as the driver for the models during 2013–2016. The results show that the GPS-derived VTEC values are generally smaller than the modeled VTEC (IRI-Plas 2017 and NeQuick 2 VTEC) values, especially while utilizing the models with the Rz index. The modeled VTEC values are closer to the GPS VTEC values while using the models with the F10.7 index than Rz. The VTEC values obtained while using both models with the F10.7 index tend to increase while traversing from the high to the low solar activity years (especially in the March equinox and December solstice). The top-side ionospheric and plasmaspheric layers contribute the highest and lowest values to the total VTEC. Hence, the signal propagation through the ionosphere is largely affected when the signal crosses the top-side layer. Unlike other layers, due to the limited impact of the EUV on the ionization of neutral particles in the plasmasphere, the VTEC in the plasmaspheric layer (ECpl) shows smooth pattern with similar hourly values. Moreover, the IRI-Plas 2017 model does not effectively respond to the geomagnetic storm time variability of the VTEC with altitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Rapid temporal evolution of radiation from non-thermal electrons in solar flares

Solutions of the time dependent Fokker-Planck equation was found for accelerated electrons undergoing Coulomb collisions in a magnetized, fully ionized plasma. An exact solution was found for arbitrary pitch angle and energy distribution in a uniform background plasma. Then, for an inhomogeneous plasma, a solution was found for particles with small pitch angles. These solutions were used to calculate the temporal evolution of bremsstrahlung x-rays from short bursts of nonthermal electron beams, and these spectra were compared with observed high time resolution spectra of short timescale solar hard x-ray bursts. It is shown that the observed softening in time of the spectra rules out a homogeneous background and therefore the possibility of electrons being confined to the corona either because of converging magnetic field or high densities. The inhomogeneous solution was also applied to a model with constant coronal density and exponentially rising chromospheric density. The spectra are shown to be consistent with that produced by a collimated beam of electrons accelerated in the corona with certain given conditions. These conditions could be violated if large pitch angle electrons are present.

Lu, Edward T.↗

Rapid temporal evolution of radiation from nonthermal electrons in solar flares

Solutions of the time dependent Fokker-Planck equation was found for accelerated electrons undergoing Coulomb collisions in a magnetized, fully ionized plasma. An exact solution was found for arbitrary pitch angle and energy distribution in a uniform background plasma. Then, for an inhomogeneous plasma, a solution was found for particles with small pitch angles. These solutions were used to calculate the temporal evolution of bremsstrahlung X-rays from short bursts of nonthermal electron beams, and these spectra were compared with observed high time resolution spectra of short timescale solar hard X-ray bursts. It is shown that the observed softening in time of the spectra rules out a homogeneous background and therefore the possibility of electrons being confined to the corona either because of converging magnetic field or high densities. The inhomogeneous solution was also applied to a model with constant coronal density and exponentially rising chromospheric density. The spectra are shown to be consistent with that produced by a collimated beam of electrons accelerated in the corona with certain given conditions. These conditions could be violated if large pitch angle electrons are present.

Lu, Edward T.↗

Updates on the Debrisat Hypervelocity Experiment and Characterization of Fragments in Support of Environmental Models

To develop, maintain, and update orbital debris environmental and break-up models, such as the NASA Orbital Debris Engineering Model (ORDEM) and the NASA Standard Satellite Breakup Model (SSBM), the NASA Orbital Debris Program Office (ODPO) relies on the most recent validated datasets from various measurement sources, both laboratory and environmental. One key project that will provide insight for break-up events using modern-day spacecraft materials and construction techniques is the DebriSat laboratory hypervelocity-impact test. Based on the mass of the target, the projectile, and the impact velocity, the expected number of fragments greater than 2 mm, generated using the NASA SSBM, was estimated to be close to 85,000. To date, the DebriSat fragment database continues to grow, with over 200,000 fragments collected that will help inform updates to the SSBM. Additionally, the growing fragment ensemble will support key parameters for the next release of NASA’s environmental models, employing fragment shapes, densities, and size distributions. To further support these environmental models, specifically the size parameter used in ground-based optical measurements, optical characterization on a subset of DebriSat fragments is being conducted in ODPO’s Optical Measurement Center (OMC). Broadband bidirectional reflectance distribution (BRDF) measurements will provide insight into the optical-based NASA Size Estimation Model (OSEM). The OSEM equates an object’s brightness to size (e.g., diameter of a disk or sphere) given several assumed parameters, including a defined phase function, albedo, and range. To address the first defined parameter, the ODPO has been using ray-tracing software to simulate light conditions in the OMC and to generate phase functions (i.e., specular, Lambertian, and experimentally-derived) of known shapes, materials, and sizes. This simulated data, in addition to the experimentally derived measurements collected in the OMC, will aid in determining whether a new phase function would be suitable for an updated OSEM. The OSEM also assumes a single-value albedo, thus pre-impact spectral measurements on a subset of DebriSat materials were acquired for baseline material characterization and to provide insight into spacecraft material taxonomies. This DebriSat spectral data, along with spectral measurements from other known spacecraft material samples, will allow for better analyses of albedo variations and the effect on size calculations of defined laboratory targets, thus further supporting OSEM updates. This paper provides an overview of DebriSat, the status of the project, updates on the parameter distributions, an overview of the NASA SSBM, and ongoing fragment characterization efforts within the OMC.

Heather Cowardin↗

Updates on the DebriSat Hypervelocity Experiment and Characterization of Fragments in Support of Environmental Models

To develop, maintain, and update orbital debris environmental and break-up models, such as the NASA Orbital Debris Engineering Model (ORDEM) and the NASA Standard Satellite Breakup Model (SSBM), the NASA Orbital Debris Program Office (ODPO) relies on the most recent validated datasets from various measurement sources, both laboratory and environmental. One key project that will provide insight for break-up events using modern-day spacecraft materials and construction techniques is the DebriSat laboratory hypervelocity-impact test. Based on the mass of the target, the projectile, and the impact velocity, the expected number of fragments greater than 2 mm, generated using the NASA SSBM, was estimated to be close to 85,000. To date, the DebriSat fragment database continues to grow, with over 200,000 fragments collected that will help inform updates to the SSBM. Additionally, the growing fragment ensemble will support key parameters for the next release of NASA’s environmental models, employing fragment shapes, densities, and size distributions. To further support these environmental models, specifically the size parameter used in ground-based optical measurements, optical characterization on a subset of DebriSat fragments is being conducted in ODPO’s Optical Measurement Center (OMC). Broadband bidirectional reflectance distribution (BRDF) measurements will provide insight into the optical-based NASA Size Estimation Model (OSEM). The OSEM equates an object’s brightness to size (e.g., diameter of a disk or sphere) given several assumed parameters, including a defined phase function, albedo, and range. To address the first defined parameter, the ODPO has been using ray-tracing software to simulate light conditions in the OMC and to generate phase functions (i.e., specular, Lambertian, and experimentally-derived) of known shapes, materials, and sizes. This simulated data, in addition to the experimentally derived measurements collected in the OMC, will aid in determining whether a new phase function would be suitable for an updated OSEM. The OSEM also assumes a single-value albedo, thus preimpact spectral measurements on a subset of DebriSat materials were acquired for baseline material characterization and to provide insight into spacecraft material taxonomies. This DebriSat spectral data, along with spectral measurements from other known spacecraft material samples, will allow for better analyses of albedo variations and the effect on size calculations of defined laboratory targets, thus further supporting OSEM updates. This paper provides an overview of DebriSat, the status of the project, updates on the parameter distributions, an overview of the NASA SSBM, and ongoing fragment characterization efforts within the OMC.

Heather Cowardin↗

React-compact: a computer code for modeling graphite corrosion and fuel hydrolysis - 18526

REACT-COMPACT is used to estimate localized graphite corrosion, fuel compact corrosion, and fuel hydrolysis by water vapor for a unit cell geometry within a High Temperature Gas Cooled Reactor (HTGR) fuel block. REACT-COMPACT may also be used to model corrosion in regions with graphite only, including core support posts. REACT-COMPACT solves the species-conservation equation for water vapor in a porous carbon medium for cylindrical geometry. Boundary-layer mass transfer from a helium coolant is modeled at either the inner or outer radius. Within the porous carbon medium, both diffusive and convective transport mechanisms are modeled. The reaction of water vapor with carbonaceous materials is modeled according to a Langmuir-Hinshelwood mechanism. The fuel hydrolysis reaction rate is based on a semi-empirical model derived from experimental data. Model parameters, including densities, void fractions, burn off factors for the intrinsic reaction rates, and diffusivity of water vapor in porous carbon, are evaluated as functions of local burn off. The effects of void-fraction gradients on transport processes are also modeled. REACT-COMPACT also solves the mass conservation equations for reacting fuel and carbonaceous materials, which are coupled in a nonlinear manner to the water-vapor conservation equation because of burn off effects. For this reason, a numerical finite-difference solution is used. This paper describes the theoretical basis for REACT-COMPACT and results for sample problems under representative HTGR conditions. (author)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Electronic structure and anomalous Hall effect in the ferromagnetic 3d-5d superlattice SrMnO3/SrIrO3

The electronic structure and the anomalous Hall effect (AHE) at the recently grown 3 d - 5 d superlattice structure (SrMnO 3 ) 1 / (SrIrO 3 ) 1 are investigated theoretically using model and density-functional calculations. The observed ferromagnetism for the SMO layer, which becomes electron doped because of the charge transfer across the interface, is explained to be due to the Anderson-Hasegawa double exchange, while the SIO side becomes ferromagnetic due to the proximity effect and the Nagaoka physics of a hole-doped system. The broken time-reversal symmetry and the strong spin-orbit coupling in SIO provide the two essential ingredients for the AHE, which we describe within a square lattice model of d-orbitals relevant for the present structure. The model correctly predicts the order of magnitude of the anomalous Hall conductivity (AHC), which is computed using the Kubo formula. The density-functional results for the AHC are in good agreement with the experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗

SAUSAGE WAVES IN TRANSVERSELY NONUNIFORM MONOLITHIC CORONAL TUBES

We investigate fast sausage waves in a monolithic coronal magnetic tube, modeled as a local density inhomogeneity with a continuous radial profile. This work is a natural extension of our previous results, obtained for a slab loop model for the case of cylindrical geometry. Using Kneser’s oscillating theorem, we provided the criteria for the existence of trapped and leaky wave regimes as a function of the profile features. For a number of density profiles there are only trapped modes for the entire range of longitudinal wave numbers. The phase speed of these modes tends toward the external Alfvén speed in the long wavelength limit. The generalized results were supported by the analytic solution of the wave equation for the specific density profiles. The approximate Wentzel–Kramers–Brillouin solutions allowed us to obtain the desired dispersion relations and to study their properties as a function of the profile parameters. The multicomponent quasi-periodic pulsations in flaring loops, observed on 2001 May 2 and 2002 July 3, are interpreted in terms of the transversely fundamental trapped fast sausage mode with several longitudinal harmonics in a smooth coronal waveguide.

79 ASTRONOMY AND ASTROPHYSICS↗

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U{sup ∗}/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The correlation function for density perturbations in an expanding universe. IV - The evolution of the correlation function

The evolution of the two-point correlation function for the large-scale distribution of galaxies in an expanding universe is studied on the assumption that the perturbation densities lie in a Gaussian distribution centered on any given mass scale. The perturbations are evolved according to the Friedmann equation, and the correlation function for the resulting distribution of perturbations at the present epoch is calculated. It is found that: (1) the computed correlation function gives a satisfactory fit to the observed function in cosmological models with a density parameter (Omega) of approximately unity, provided that a certain free parameter is suitably adjusted; (2) the power-law slope in the nonlinear regime reflects the initial fluctuation spectrum, provided that the density profile of individual perturbations declines more rapidly than the -2.4 power of distance; and (3) both positive and negative contributions to the correlation function are predicted for cosmological models with Omega less than unity.

Mcclelland, J.↗

Test-Anchored Vibration Response Predictions for an Acoustically Energized Curved Orthogrid Panel with Mounted Components

rich body of vibroacoustic test data was recently generated at Marshall Space Flight Center for component-loaded curved orthogrid panels typical of launch vehicle skin structures. The test data were used to anchor computational predictions of a variety of spatially distributed responses including acceleration, strain and component interface force. Transfer functions relating the responses to the input pressure field were generated from finite element based modal solutions and test-derived damping estimates. A diffuse acoustic field model was applied to correlate the measured input sound pressures across the energized panel. This application quantifies the ability to quickly and accurately predict a variety of responses to acoustically energized skin panels with mounted components. Favorable comparisons between the measured and predicted responses were established. The validated models were used to examine vibration response sensitivities to relevant modeling parameters such as pressure patch density, mesh density, weight of the mounted component and model form. Convergence metrics include spectral densities and cumulative root-mean squared (RMS) functions for acceleration, velocity, displacement, strain and interface force. Minimum frequencies for response convergence were established as well as recommendations for modeling techniques, particularly in the early stages of a component design when accurate structural vibration requirements are needed relatively quickly. The results were compared with long-established guidelines for modeling accuracy of component-loaded panels. A theoretical basis for the Response/Pressure Transfer Function (RPTF) approach provides insight into trends observed in the response predictions and confirmed in the test data. The software developed for the RPTF method allows easy replacement of the diffuse acoustic field with other pressure fields such as a turbulent boundary layer (TBL) model suitable for vehicle ascent. Structural responses using a TBL model were demonstrated, and wind tunnel tests have been proposed to anchor the predictions and provide new insight into modeling approaches for this environment. Finally, design load factors were developed from the measured and predicted responses and compared with those derived from traditional techniques such as historical Mass Acceleration Curves and Barrett scaling methods for acreage and component-loaded panels.

Frady, Gregory P.↗

Test-Anchored Vibration Response Predictions for an Acoustically Energized Curved Orthogrid Panel with Mounted Components

A rich body of vibroacoustic test data was recently generated at Marshall Space Flight Center for a curved orthogrid panel typical of launch vehicle skin structures. Several test article configurations were produced by adding component equipment of differing weights to the flight-like vehicle panel. The test data were used to anchor computational predictions of a variety of spatially distributed responses including acceleration, strain and component interface force. Transfer functions relating the responses to the input pressure field were generated from finite element based modal solutions and test-derived damping estimates. A diffuse acoustic field model was employed to describe the assumed correlation of phased input sound pressures across the energized panel. This application demonstrates the ability to quickly and accurately predict a variety of responses to acoustically energized skin panels with mounted components. Favorable comparisons between the measured and predicted responses were established. The validated models were used to examine vibration response sensitivities to relevant modeling parameters such as pressure patch density, mesh density, weight of the mounted component and model form. Convergence metrics include spectral densities and cumulative root-mean squared (RMS) functions for acceleration, velocity, displacement, strain and interface force. Minimum frequencies for response convergence were established as well as recommendations for modeling techniques, particularly in the early stages of a component design when accurate structural vibration requirements are needed relatively quickly. The results were compared with long-established guidelines for modeling accuracy of component-loaded panels. A theoretical basis for the Response/Pressure Transfer Function (RPTF) approach provides insight into trends observed in the response predictions and confirmed in the test data. The software modules developed for the RPTF method can be easily adapted for quick replacement of the diffuse acoustic field with other pressure field models; for example a turbulent boundary layer (TBL) model suitable for vehicle ascent. Wind tunnel tests have been proposed to anchor the predictions and provide new insight into modeling approaches for this type of environment. Finally, component vibration environments for design were developed from the measured and predicted responses and compared with those derived from traditional techniques such as Barrett scaling methods for unloaded and component-loaded panels.

Frady, Gregory P.↗

Fast Proton Insertion in Layered H 2 W 2 O 7 via Selective Etching of an Aurivillius Phase

H 2 W 2 O 7 , a metastable material synthesized via selective etching of the Aurivillius-related Bi 2 W 2 O 9 , is shown as an electrode for high power proton-based energy storage. Comprehensive structural characterization is performed to obtain a high-fidelity crystal structure of H 2 W 2 O 7 using an iterative approach that combines X-ray diffraction, neutron pair distribution function, scanning transmission electron microscopy, Raman spectroscopy, and density functional theory modeling. Electrochemical characterization shows a capacity retention of ≈80% at 1000 mV s –1 (1.5-s charge/discharge time) as compared to 1 mV s –1 (≈16-min charge/discharge time) with cyclability for over 100 000 cycles. Energetics from density functional theory calculations indicate that proton storage occurs at the terminal oxygen sites within the hydrated interlayer. Last, optical micrographs collected during in situ Raman spectroscopy show reversible, multicolor electrochromism, with color changes from pale yellow to blue, purple, and last, orange as a function of proton content. These results highlight the use of selective etching of layered perovskites for the synthesis of metastable transition metal oxide materials and the use of H 2 W 2 O 7 as an anode material for proton-based energy storage or electrochromic applications.

25 ENERGY STORAGE↗

Two-fluid burning-plasma analysis for magnetic confinement fusion devices

The two-fluid, Lawson-type ignition model of (Guazzotto and Betti 2017 Phys. Plasmas 24 082504) for nuclear fusion concepts is extended to burning-plasmas. Numerical estimates for the Lawson product ${p}_{{\rm{tot}}}{\tau }_{{Ei}}$ are obtained for different values of the gain factor Q and different plasma conditions. Namely, different assumptions are made for the various energy confinement times in the model and different density and temperature profiles are considered. It is found that it is easier to reach the burning plasma condition with peaked profiles. A technique for comparing pure-deuterium (DD) 'equivalent' experimental discharges with the predictions of our model for deuterium–tritium (DT) burning plasma discharges is described. This is done through the introduction of 'no - α' quantities using a procedure similar to the one used in inertial confinement fusion. Using tokamaks as a meaningful example, an experimental fit for the energy confinement time is introduced in the calculations and shown to have a considerable effect on the results, qualitatively changing the thermal stability of the system and the equivalent Lawson product estimates of pure deuterium plasmas. Moreover, if the energy confinement time depends on the heating power as in experimental scalings, the equivalent ${p}_{{\rm{tot}}}{\tau }_{{Ei}}$ in DD discharges is higher than the corresponding ${p}_{{\rm{tot}}}{\tau }_{{Ei}}$ in a DT plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Level density within a micro-macroscopic approach

Statistical level density $ρ$($E, A$) is derived for nucleonic system with a given energy $E$, particle number $A$ and other integrals of motion in the micro-macroscopic approximation beyond the standard saddle-point method of the Fermi gas model. This level density reaches the two limits; the well-known Fermi gas grand-canonical ensemble limit for a large entropy $S$ related to large excitation energies, and the finite micro-canonical limit for a small combinatorical entropy $S$ at low excitation energies. In conclusion, the inverse level density parameter $K$ as function of the particle number $A$ in the semiclassical periodic orbit theory, taking into account the extended Thomas-Fermi and Strutinsky shell corrections, is calculated and compared with experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗