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At least 1,477 records · Page 82

Tensile Property and Lifetime Prediction for Low-Temperature Aged Uranium-Niobium Alloys

Thermal aging models and lifetime predictions for uranium-niobium (U-Nb) alloys were created using an approach similar to those previously employed. Lifetime estimates for generic U-6Nb components were thus updated; the reported value being 800 years. This update represents a small change in lifetime vs. that of the 2012 assessment (540 years). This lifetime estimate emerged from consideration of several model fits specific to the aging datasets and properties chosen. Aging was quantified using quasi-static tensile properties measured on specimens artificially aged for up to 10 years. The major change relative to the most recent 2012 LANL assessment was that a more comprehensive body of U-Nb literature data was mined, in addition to being augmented by the latest LANL and UK AWE data. The tensile data compilation was published separately (LANL report LA-14493, December 2016). Recognizing the chemical banding of industrially produced U-6Nb, models were developed for the mid-range (6 wt.%) and extrema (4 and 8 wt.%) compositions. Lifetime estimates were calculated for all three alloy classes (4, 6, 8 wt.% nominal) and two measures of total tensile elongation (TE) to failure, namely TE-ext. — extensometer method, and TE-NCD — normalized crosshead displacement method. The conservative assumption was made that whichever composition (4, 6, or 8 wt.% Nb) and property (TE-ext or TE-NCD) was the first to cross the ductility failure threshold would limit the lifetime of the entire component. Tensile strength properties did not figure into the lifetime predictions, but could be useful as age-sensitive diagnostics and were also modeled. Of these, only first yield strength is expected to show a change at 40°C aging vs. time = 0 over the ~100-year timespan of engineering interest. Second yield strength evolves more slowly, and ultimate tensile strength slower still. Among all the models, the apparent activation energies for aging were mostly in the narrow 29– 37 kcal/mol range, which is close to that for diffusion of Nb in gamma-uranium. This agreement may be coincidental. The data from recent long-term aging studies substantially improved the model fit quality and robustness of the lifetimes. Appendices document sensitivity studies of the model fits and lifetimes with respect to using more limited datasets. These results highlight the limitations of relying solely on data from scattered literature studies and smaller datasets more generally.

36 MATERIALS SCIENCE↗

Journal paper

Laser technology is being widely studied for controlled energy deposition for a range of applications, including flow control, ignition, combustion, and diagnostics. The absorption and scattering of laser radiation by liquid droplets in aerosols affects propagation of the laser beam in the atmosphere, while the ignition and combustion characteristics in combustion chambers are influenced by the evaporation rate of the sprayed fuel. In this work, we present a mathematical model built on OpenFOAM for laser heating and evaporation of a single droplet in the diffusion-dominated regime taking into account absorption of the laser radiation, evaporation process, and vapor flow dynamics. The developed solver is validated against available experimental and numerical data for heating and evaporation of ethanol and water droplets. The two main regimes—continuous and pulsed laser heating—are explored. For continuous laser heating, the peak temperature is higher for larger droplets. For pulsed laser heating, when the peak irradiance is close to transition to the boiling regime, the temporal dynamics of the droplet temperature does not depend on the droplet size. With the empirical normalization of time, the dynamics of the droplet shrinkage and cooling are found to be independent of droplet sizes and peak laser intensities.

42 ENGINEERING↗

Numerical Modeling of Laser Heating and Evaporation of a Single Droplet

Laser technology is being widely studied for controlled energy deposition for a range of applications, including flow control, ignition, combustion, and diagnostics. The absorption and scattering of laser radiation by liquid droplets in aerosols affects propagation of the laser beam in the atmosphere, while the ignition and combustion characteristics in combustion chambers are influenced by the evaporation rate of the sprayed fuel. In this work, we present a mathematical model built on OpenFOAM for laser heating and evaporation of a single droplet in the diffusion-dominated regime taking into account absorption of the laser radiation, evaporation process, and vapor flow dynamics. The developed solver is validated against available experimental and numerical data for heating and evaporation of ethanol and water droplets. The two main regimes—continuous and pulsed laser heating—are explored. For continuous laser heating, the peak temperature is higher for larger droplets. For pulsed laser heating, when the peak irradiance is close to transition to the boiling regime, the temporal dynamics of the droplet temperature does not depend on the droplet size. With the empirical normalization of time, the dynamics of the droplet shrinkage and cooling are found to be independent of droplet sizes and peak laser intensities.

42 ENGINEERING↗

Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

In the past decade, there was increased research interest in studying internal motions of flexible proteins in solution using Neutron Spin Echo (NSE) as NSE can simultaneously probe the dynamics at the length and time scales comparable to protein domain motions. However, the collective intermediate scattering function (ISF) measured by NSE has the contributions from translational, rotational, and internal motions, which are rather complicated to be separated. Widely used NSE theories to interpret experimental data usually assume that the translational and rotational motions of a rigid particle are decoupled and independent to each other. To evaluate the accuracy of this approximation for monoclonal antibody (mAb) proteins in solution, dissipative particle dynamic computer simulation is used here to simulate a rigid-body mAb for up to about 200 ns. The total ISF together with the ISFs due to only the translational and rotational motions as well as their corresponding effective diffusion coefficients is calculated. The aforementioned approximation introduces appreciable errors to the calculated effective diffusion coefficients and the ISFs. For the effective diffusion coefficient, the error introduced by this approximation can be as large as about 10% even though the overall agreement is considered reasonable. Thus, we need to be cautious when interpreting the data with a small signal change. In addition, the accuracy of the calculated ISFs due to the finite computer simulation time is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

COSMIC-RAY AND X-RAY HEATING OF INTERSTELLAR CLOUDS AND PROTOPLANETARY DISKS

Cosmic-ray and X-ray heating are derived from the electron energy-loss calculations of Dalgarno, Yan, and Liu for hydrogen-helium gas mixtures. These authors treated the heating from elastic scattering and collisional de-excitation of rotationally excited hydrogen molecules. Here we consider the heating that can arise from all ionization and excitation processes, with particular emphasis on the reactions of cosmic-ray and X-ray generated ions with the heavy neutral species, which we refer to as chemical heating. In molecular regions, chemical heating dominates and can account for 50% of the energy expended in the creation of an ion pair. The heating per ion pair ranges in the limit of negligible electron fraction from {approx}4.3 eV for diffuse atomic gas to {approx}13 eV for the moderately dense regions of molecular clouds and to {approx}18 eV for the very dense regions of protoplanetary disks. An important general conclusion of this study is that cosmic-ray and X-ray heating depends on the physical properties of the medium, i.e., on the molecular and electron fractions, the total density of hydrogen nuclei, and, to a lesser extent, on the temperature. It is also noted that chemical heating, the dominant process for cosmic-ray and X-ray heating, plays a role in UV irradiated molecular gas.

79 ASTRONOMY AND ASTROPHYSICS↗

In situ study of the endotaxial growth of hexagonal CoSi{sub 2} nanoplatelets in Si(001)

This investigation aims at studying–by in situ grazing-incidence small-angle x-ray scattering–the process of growth of hexagonal CoSi{sub 2} nanoplatelets endotaxially buried in a Si(001) wafer. The early formation of spherical Co nanoparticles with bimodal size distribution in the deposited silica thin film during a pretreatment at 500 °C and their subsequent growth at 700 °C were also characterized. Isothermal annealing at 700 °C promotes a drastic reduction in the number of the smallest Co nanoparticles and a continuous decrease in their volume fraction in the silica thin film. At the same time, Co atoms diffuse across the SiO{sub 2}/Si(001) interface into the silicon wafer, react with Si, and build up thin hexagonal CoSi{sub 2} nanoplatelets, all of them with their main surfaces parallel to Si(111) crystallographic planes. The observed progressive growths in thickness and lateral size of the hexagonal CoSi{sub 2} nanoplatelets occur at the expense of the dissolution of the small Co nanoparticles that are formed during the pretreatment at 500 °C and become unstable at the annealing temperature (700 °C). The kinetics of growth of the volume fraction of hexagonal platelets is well described by the classical Avrami equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The São Paulo Potential and the 3 He Breakup Reaction at 130 MeV on 93 Nb and 197 Au

Nuclear reactions induced by weakly bound nuclei often result in the emission of light particles as products of the projectile breakup. The incident particle is expected to fragment before reaching the interior of the target nuclei, a characteristic that tends to favor forward angular emission. Although the first models developed for such reactions were proposed many decades ago by Udagawa and Tamura, Ichimura, Austern, Vincent, and Kasano, and Hussein and McVoy, to this date most of the attention has been dedicated to the breakup of the deuteron and other very weakly bound systems, while more strongly bound projectiles have not been fully explored. Here, we describe the production of protons and deuterons from the breakup of 3He. The breakup of 3 He on two heavy targets, 93 Nb and 197 Au, is analyzed in this study. However, the incoming energy involved is much larger than that of the standard phenomenological optical potentials available in the literature for the 3He entrance channel. We have overcome this difficulty by using the São Paulo potential and adjusting the nuclear diffusivity. The deuteron inclusive spectra were calculated at several angles and compared well with the experimental data. Theoretical proton emission predictions are also given for future reference, since no inclusive measurements were performed for the targets under study. Finally, one of our goals is to verify the description of deuteron emission from fast projectiles, for which many partial waves contribute to the scattering process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Improving Gas Selectivity in Membranes Using Polymer-Grafted Silica Nanoparticles

Herein, we demonstrate that tuning of structural parameters and material chemistry enables control of the permeability and selectivity of gases (CO 2 , He, and CH 4 ) in membranes based on poly(butyl methacrylate)-grafted nanoparticles (PGNs). Our data show that the presence of nanoparticles and the overall dense packing of grafted chains noticeable in PGNs with low grafting density have an adverse effect on the diffusivity of gases. This effect is compensated by an improvement in the solubility of CO 2 gas promoted by the silica nanoparticle surface, yielding a substantial improvement in the permeability of CO 2 versus CH 4 . Furthermore, in membranes with high grafting density, changes in the structural arrangements and alterations in the membrane porosity, evident from small-angle X-ray scattering and positron annihilation lifetime spectroscopy, positively influence the permeability of He and CO 2 gases. In contrast, CH 4 permeability in the same membranes is significantly suppressed, suggesting the formation of a unique, highly selective environment for gas separation. As a result, an improvement of up to 50% in selectivity for gas pairs containing large CH 4 molecules is observed. Our studies provide fundamental insights into the role that structural parameters play in gas transport through polymer membranes, laying a foundation for the rational design of membranes with improved permeability and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ligand dynamics control structure, elasticity, and high-pressure behavior of nanoparticle superlattices

Precise engineering of nanoparticle superlattices (NPSLs) for energy applications requires a molecular-level understanding of the physical factors governing their morphology, periodicity, mechanics, and response to external stimuli. Such knowledge, particularly the impact of ligand dynamics on physical behavior of NPSLs, is still in its infancy. Here in this paper, we combine coarse-grained molecular dynamics simulations, and small angle X-ray scattering experiments in a diamond anvil cell to demonstrate that coverage density of capping ligands (i.e., number of ligands per unit area of a nanoparticle's surface), strongly influences the structure, elasticity, and high-pressure behavior of NPSLs using face-centered cubic PbS-NPSLs as a representative example. We demonstrate that ligand coverage density dictates (a) the extent of diffusion of ligands over NP surfaces, (b) spatial distribution of the ligands in the interstitial spaces between neighboring NPs, and (c) the fraction of ligands that interdigitate across different nanoparticles. We find that below a critical coverage density (1.8 nm-2 for 7 nm PbS NPs capped with oleic acid), NPSLs collapse to form disordered aggregates via sintering, even under ambient conditions. Above the threshold ligand coverage density, NPSLs surprisingly preserve their crystalline order even under high applied pressures (~40–55 GPa), and show a completely reversible pressure behavior. This opens the possibility of reversibly manipulating lattice spacing of NPSLs, and in turn, finely tuning their collective electronic, optical, thermo-mechanical, and magnetic properties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

HFPK 334: An unusual supernova remnant in the Small Magellanic Cloud

We present new Australia Telescope Compact Array radio-continuum and XMM-Newton/Chandra X-ray Observatory observations of the unusual supernova remnant (SNR) HFPK 334 in the Small Magellanic Cloud (SMC). The remnant follows a shell-type morphology in the radio continuum and has a size of ∼20 pc at the SMC distance. The X-ray morphology is similar; however, we detect a prominent point source close to the center of the SNR exhibiting a spectrum with a best-fit power law with a photon index of Γ = 2.7 ± 0.5. This central point source is most likely a background object and cannot be directly associated with the remnant. The high temperature, nonequilibrium conditions in the diffuse region suggest that this gas has been recently shocked and points toward a younger SNR with an age of ≲ 1800 yr. With an average radio spectral index of α = –0.59 ± 0.09, we find that an equipartition magnetic field for the remnant is ∼90 μG, a value typical of younger SNRs in low-density environments. Also, we report the detection of scattered radio polarization across the remnant at 20 cm, with a peak fractional polarization level of 25% ± 5%.

79 ASTRONOMY AND ASTROPHYSICS↗

Self-Consistent Relativistic Electron Scattering using the Sherlock Scattering Model for X-ray Diagnostics

We present on a new, self-consistent, arbitrary-temperature Romberg integration scheme for modeling electron scattering in materials in a LANL Lagrangian Shock Hydro (LSH) code. Electron beam-target interactions are fundamental to a wide range of scientific and technological applications. When high-energy electron beams hit their target, they may scatter, deposit energy, or ionize the source. These processes govern the behavior and outcomes in nanotechnology manufacturing, electron microscopy, and modern X-ray diagnostics. Simulating these interactions is essential for interpreting experimental results, predicting material responses, and designing efficient tools and experiments. At Los Alamos, this is done using a LSH code, which is a multi-dimension, multi-material, massively parallel, multi-physics code used to simulate applications from asteroid impacts to electron beam interactions. By effectively and efficiently modeling the way that electrons scatter from the beam we can bolster these simulations and more accurately predict experimental outcomes. The model currently implemented in the LSH of interest is based on work by Papp and does not self-consistently preserve momentum in the slightly relativistic regime; here we adopt a model proposed by Braams and Karney and implement a Romberg integration scheme to compute the diffusion tensor. In this paper we will provide background on the Braams-Karney diffusion tensor as well as the Romberg integration scheme we employed to numerically solve for it. We will show that our integration scheme is accurate in solving for the set of scalar potentials used to re-express the diffusion tensor in differential form, and in solving for the diffusion coefficients in the larger LSH code. By using this diffusion tensor rather than the existing Papp one, and numerically integrating it with a Romberg method, we produce much more accurate, self-consistent results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Modeled and observed properties related to the direct aerosol radiative effect of biomass burning aerosol over the southeastern Atlantic

Biomass burning smoke is advected over the southeastern Atlantic Ocean between July and October of each year. This smoke plume overlies and mixes into a region of persistent low marine clouds. Model calculations of climate forcing by this plume vary significantly in both magnitude and sign. NASA EVS-2 (Earth Venture Suborbital-2) ORACLES (ObseRvations of Aerosols above CLouds and their intEractionS) had deployments for field campaigns off the west coast of Africa in 3 consecutive years (September 2016, August 2017, and October 2018) with the goal of better characterizing this plume as a function of the monthly evolution by measuring the parameters necessary to calculate the direct aerosol radiative effect. Here, this dataset and satellite retrievals of cloud properties are used to test the representation of the smoke plume and the underlying cloud layer in two regional models (WRF-CAM5 and CNRM-ALADIN) and two global models (GEOS and UM-UKCA). The focus is on the comparisons of those aerosol and cloud properties that are the primary determinants of the direct aerosol radiative effect and on the vertical distribution of the plume and its properties. The representativeness of the observations to monthly averages are tested for each field campaign, with the sampled mean aerosol light extinction generally found to be within 20 % of the monthly mean at plume altitudes. When compared to the observations, in all models, the simulated plume is too vertically diffuse and has smaller vertical gradients, and in two of the models (GEOS and UM-UKCA), the plume core is displaced lower than in the observations. Plume carbon monoxide, black carbon, and organic aerosol masses indicate underestimates in modeled plume concentrations, leading, in general, to underestimates in mid-visible aerosol extinction and optical depth. Biases in mid-visible single scatter albedo are both positive and negative across the models. Observed vertical gradients in single scatter albedo are not captured by the models, but the models do capture the coarse temporal evolution, correctly simulating higher values in October (2018) than in August (2017) and September (2016). Uncertainties in the measured absorption Ångstrom exponent were large but propagate into a negligible (<4 %) uncertainty in integrated solar absorption by the aerosol and, therefore, in the aerosol direct radiative effect. Model biases in cloud fraction, and, therefore, the scene albedo below the plume, vary significantly across the four models. The optical thickness of clouds is, on average, well simulated in the WRF-CAM5 and ALADIN models in the stratocumulus region and is underestimated in the GEOS model; UM-UKCA simulates cloud optical thickness that is significantly too high. Overall, the study demonstrates the utility of repeated, semi-random sampling across multiple years that can give insights into model biases and how these biases affect modeled climate forcing. The combined impact of these aerosol and cloud biases on the direct aerosol radiative effect (DARE) is estimated using a first-order approximation for a subset of five comparison grid boxes. A significant finding is that the observed grid box average aerosol and cloud properties yield a positive (warming) aerosol direct radiative effect for all five grid boxes, whereas DARE using the grid-box-averaged modeled properties ranges from much larger positive values to small, negative values. It is shown quantitatively how model biases can offset each other, so that model improvements that reduce biases in only one property (e.g., single scatter albedo but not cloud fraction) would lead to even greater biases in DARE. Across the models, biases in aerosol extinction and in cloud fraction and optical depth contribute the largest biases in DARE, with aerosol single scatter albedo also making a significant contribution.

54 ENVIRONMENTAL SCIENCES↗

Search for low-energy neutrinos from astrophysical sources with Borexino

We report on searches for neutrinos and antineutrinos from astrophysical sources performed with the Borexino detector at the Laboratori Nazionali del Gran Sasso in Italy. Electron antineutrinos ( $\bar{ν}_e$ ) are detected in an organic liquid scintillator through the inverse β -decay reaction. In the present work we set model-independent upper limits in the energy range 1.8-16.8 MeV on neutrino fluxes from unknown sources that improve our previous results, on average, by a factor 2.5. Using the same data set, we first obtain experimental constraints on the diffuse supernova $\bar{ν}_e$ fluxes in the previously unexplored region below 8 MeV. A search for $\bar{ν}_e$ in the solar neutrino flux is also presented: the presence of $\bar{ν}_e$ would be a manifestation of a non-zero anomalous magnetic moment of the neutrino, making possible its conversion to antineutrinos in the strong magnetic field of the Sun. We obtain a limit for a solar $\bar{ν}_e$ flux of 384 cm -2 s -1 (90% C.L.), assuming an undistorted solar 8 B neutrinos energy spectrum, that corresponds to a transition probability pνe→$\bar{ν}_e$< 7.2 ×10-5 (90% C.L.) for E $\bar{ν}_e$ > 1.8 MeV.At lower energies, by investigating the spectral shape of elastic scattering events, we obtain a new limit on solar 7 Be- ν e conversion into $\bar{ν}_e$ of pνe→$\bar{ν}_e$< 0.14 (90% C.L.) at 0.862 MeV. Last, we investigate solar flares as possible neutrino sources and obtain the strongest up-to-date limits on the fluence of neutrinos of all flavor neutrino below 3–7 MeV. Assuming the neutrino flux to be proportional to the flare’s intensity, we exclude an intense solar flare as the cause of the observed excess of events in run 117 of the Cl-Ar Homestake experiment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The Central Role of Oxo Clusters in Zirconium‐Based Esterification Catalysis

Oxo clusters are a unique link between oxide nanocrystals and Metal‐Organic Frameworks (MOFs), representing the limit of downscaling each of the respective crystals. Herein, the superior catalytic activity of clusters, compared to zirconium MOF UiO‐66 and nanocrystals is shown. Focus is on esterification reactions given their general importance in consumer products and the challenge of converting large substrates. Oxo clusters have a higher surface‐to‐volume ratio than nanocrystals, rendering them more active. For large substrates, for example, oleic acid, MOF UiO‐66 has negligible catalytic activity while clusters provide almost quantitative conversion, a fact we ascribe to limited diffusion of large substrates through the MOF pores. Clusters do not suffer from limited mass transfer and we also obtain high conversion in solvent‐free reactions with sterically hindered alcohols (hexanol, 2‐ethyl hexanol, benzyl alcohol, and neopentyl alcohol). The cluster catalyst can be recovered and shows identical activity when reused. The structural integrity of the cluster is confirmed using X‐ray total scattering and pair distribution function analysis. Moreover, when homogeneous zirconium alkoxides are used as catalysts, the same oxo cluster is retrieved, showing that oxo clusters are the active catalytic species, even in previously assumed homogeneously catalyzed reactions.

Pulparayil Mathew, Jikson↗

Addition of Chloroform in a Solvent-in-Salt Electrolyte: Outcomes in the Microscopic Dynamics in Bulk and Confinement

Solvent-in-salt electrolytes (SISEs) are a promising alternative to the electrolytes currently used in commercial devices. Despite the SISEs’ advantages, their utilization is not yet realized due to the poor mobility of their chemical species. Here, we explore this problem by adding chloroform to a SISE formed by acetonitrile and a Li-salt. First, we performed illustrative cycling experiments to highlight the potential of this approach. Then, we focused on the description of the microscopic dynamics of the electrolytes and exposed the relevant aspects to be considered for their optimal performance. While the conductivity at low temperatures may be enhanced by the addition of chloroform, only subtle changes occur at room temperature. As revealed by molecular dynamics simulations and quasielastic neutron scattering (QENS) experiments, this effect is related to the preservation of the structure expected for a highly concentrated solution and promotion of the formation of ionic aggregates. These outcomes occur despite the increase in the overall mobility of the chemical species. The dynamics of the electrolytes in porous carbon was also investigated using QENS. In these circumstances, low concentrations of chloroform lead to diffusivities of the molecular species higher than those observed for the bulk electrolytes. As chloroform’s concentration increases, no further changes in the diffusivities are observed. Nonetheless, chloroform is mostly immobilized on the carbon surfaces and this behavior may be intensified at compositions closer to the eutectic mixture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Detection of ultraviolet halos around highly inclined galaxies

We report the discovery of diffuse ultraviolet light around late-type galaxies out to 5-20 kpc from the midplane using Swift and GALEX images. The emission is consistent with the stellar outskirts in the early-type galaxies but not in the late-type galaxies, where the emission is quite blue and consistent with a reflection nebula powered by light escaping from the galaxy and scattering off dust in the halo. Our results agree with expectations from halo dust discovered in extinction by Ménard et al. to within a few kpc of the disk and imply a comparable amount of hot and cold gas in galaxy halos (a few× 10{sup 8} M{sub ☉} within 20 kpc) if the dust resides primarily in Mg II absorbers. The results also highlight the potential of UV photometry to study individual galaxy halos.

79 ASTRONOMY AND ASTROPHYSICS↗

Effects of polarization-reversed EMIC waves on the ring current dynamics

Electromagnetic ion cyclotron (EMIC) waves are widely believed to play an important role in influencing the radiation belt and ring current dynamics. Most studies have investigated the effects or characteristics of EMIC waves by assuming their left-handed polarization. However, recent studies have found that the reversal of polarization, which occurs at higher latitudes along the wave propagation path, can change the wave-induced pitch angle diffusion coefficients. Whether such a polarization reversal can influence the global ring current dynamics remains unknown. In this study, we investigate the ring current dynamics and proton precipitation loss in association with polarization-reversed EMIC waves by using the ring current–atmosphere interactions model (RAM). The results indicate that the polarization reversal of H-band EMIC waves can truly decrease the scattering rates of protons of 10 to 50 keV or >100 keV in comparison with the scenario in which the EMIC waves are considered purely left-handed polarized. Additionally, the global ring current intensity and proton precipitation may be slightly affected by the polarization reversal, especially during prestorm time and the recovery phase, but the effects are not large during the main phase. This is probably because the H-band EMIC waves contribute to the proton scattering loss primarily at E < 10 keV, an energy range that is not strongly affected by the polarization reversal.

79 ASTRONOMY AND ASTROPHYSICS↗

Multi-fidelity Bayesian neural networks: Algorithms and applications

Here we propose a new class of Bayesian neural networks (BNNs) that can be trained using noisy data of variable fidelity, and we apply them to learn function approximations as well as to solve inverse problems based on partial differential equations (PDEs). These multi-fidelity BNNs consist of three neural networks: The first is a fully connected neural network, which is trained following the maximum a posteriori probability (MAP) method to fit the low-fidelity data; the second is a Bayesian neural network employed to capture the cross-correlation with uncertainty quantification between the low- and high-fidelity data; and the last one is the physics-informed neural network, which encodes the physical laws described by PDEs. For the training of the last two neural networks, we first employ the mean-field variational inference (VI) to maximize the evidence lower bound (ELBO) to obtain informative prior distributions for the hyperparameters in the BNNs, and subsequently we use the Hamiltonian Monte Carlo (HMC) method to estimate accurately the posterior distributions for the corresponding hyperparameters. We demonstrate the accuracy of the present method using synthetic data as well as real measurements. Specifically, we first approximate a one- and four-dimensional function, and then infer the reaction rates in one- and two-dimensional diffusion-reaction systems. Moreover, we infer the sea surface temperature (SST) in the Massachusetts and Cape Cod Bays using satellite images and in-situ measurements. Taken together, our results demonstrate that the present method can capture both linear and nonlinear correlation between the low- and high-fidelity data adaptively, identify unknown parameters in PDEs, and quantify uncertainties in predictions, given a few scattered noisy high-fidelity data. Finally, we demonstrate that we can effectively and efficiently reduce the uncertainties and hence enhance the prediction accuracy with an active learning approach, using as examples a specific one-dimensional function approximation and an inverse PDE problem.

97 MATHEMATICS AND COMPUTING↗