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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 559 records · Page 31

Statistical data analysis of x-ray spectroscopy data enabled by neural network accelerated Bayesian inference

Bayesian inference applied to x-ray spectroscopy data analysis enables uncertainty quantification necessary to rigorously test theoretical models. However, when comparing to data, detailed atomic physics and radiation transfer calculations of x-ray emission from non-uniform plasma conditions are typically too slow to be performed in line with statistical sampling methods, such as Markov Chain Monte Carlo sampling. Furthermore, differences in transition energies and x-ray opacities often make direct comparisons between simulated and measured spectra unreliable. Here, we present a spectral decomposition method that allows for corrections to line positions and bound–bound opacities to best fit experimental data, with the goal of providing quantitative feedback to improve the underlying theoretical models and guide future experiments. In this work, we use a neural network (NN) surrogate model to replace spectral calculations of isobaric hot-spots created in Kr-doped implosions at the National Ignition Facility. The NN was trained on calculations of x-ray spectra using an isobaric hot-spot model post-processed with Cretin, a multi-species atomic kinetics and radiation code. The speedup provided by the NN model to generate x-ray emission spectra enables statistical analysis of parameterized models with sufficient detail to accurately represent the physical system and extract the plasma parameters of interest.

47 OTHER INSTRUMENTATION↗

A model-independent analysis of the Fermi Large Area Telescope gamma-ray data from the Milky Way dwarf galaxies and halo to constrain dark matter scenarios

Here, we implemented a novel technique to perform the collective spectral analysis of sets of multiple gamma-ray point sources using the data collected by the Large Area Telescope onboard the Fermi satellite. The energy spectra of the sources are reconstructed starting from the photon counts and without assuming any spectral model for both the sources and the background. In case of faint sources, upper limits on their fluxes are evaluated with a Bayesian approach. Our analysis technique is very useful when several sources with similar spectral features are studied, such as sources of gamma rays from annihilation of dark matter particles. We also present the results obtained by applying this analysis to a sample of dwarf spheroidal galaxies and to the Milky Way dark matter halo. The analysis of dwarf spheroidal galaxies yields upper limits on the product of the dark matter pair annihilation cross section and the relative velocity of annihilating particles that are well below those predicted by the canonical thermal relic scenario in a mass range from a few GeV to a few tens of GeV for some annihilation channels.

79 ASTRONOMY AND ASTROPHYSICS↗

Model selection applied to reconstruction of the Primordial Power Spectrum

The preferred shape for the primordial spectrum of curvature perturbations is determined by performing a Bayesian model selection analysis of cosmological observations. We first reconstruct the spectrum modelled as piecewise linear in log k between nodes in k-space whose amplitudes and positions are allowed to vary. The number of nodes together with their positions are chosen by the Bayesian evidence, so that we can both determine the complexity supported by the data and locate any features present in the spectrum. In addition to the node-based reconstruction, we consider a set of parameterised models for the primordial spectrum: the standard power-law parameterisation, the spectrum produced from the Lasenby and Doran (LD) model and a simple variant parameterisation. By comparing the Bayesian evidence for different classes of spectra, we find the power-law parameterisation is significantly disfavoured by current cosmological observations, which show a preference for the LD model.

79 ASTRONOMY AND ASTROPHYSICS↗

Deconvolving distribution of relaxation times, resistances and inductance from electrochemical impedance spectroscopy via statistical model selection: Exploiting structural-sparsity regularization and data-driven parameter tuning

The distribution of relaxation times (DRT) has drawn increasing attention for interpreting electrochemical impedance spectroscopy (EIS). Deconvolution of DRT from EIS is a challenging ill-posed problem that requires regularization methods. In this work, we formulate DRT reconstruction task as a statistical model selection problem with structural-sparsity penalties. We utilize the Elastic net regularization that simultaneously benefits from Ridge and Lasso regularizations with optimal tuning parameter automatically determined by the information criteria. We benchmark our approach on four synthetic experiments (a ZARC element, ZARC mixtures, a RC circuit and a Fractal element) and two real EIS datasets of a Lithium ion battery and an organic-inorganic halide class of perovskites in oxygen environment at different gas pressures. We demonstrate the superiority of proposed model selection procedure, that is capable of eliminating pseudo peaks and representing asymmetries in DRT as well as precisely estimating resistances. Here, we highlight our approach is robust to reducing and subsampling EIS frequency range, making it a promising tool for timing-resolved, localized and large scale EIS data analysis. For the Lithium ion battery data analysis, we extend the classical DRT model to incorporate the inductive effect and illustrate DRT as a guidance for equivalent circuit modeling to refine impedance reconstruction at low risks of overfitting. Furthermore, the structural-sparsity regularization could be extended for multidimensional and Bayesian EIS data analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Streamflow in the United States: Characteristics, trends, regime shifts, and extremes

Long-term streamflow observations contain essential information for understanding hydrological changes and managing water resources. A continental-scale dataset or analysis of temporal streamflow change is still lacking across hydrologic gauges in the Conterminous United States (CONUS). Here, we compiled 70 years of streamflow records from 1951 to 2021 at ~ 8000 hydrologic stations across the CONUS and characterized temporal trends, regime shifts, and extreme events using a Bayesian time series analysis algorithm. We found that the occurrences of sudden streamflow changes (e.g., regime shifts and extreme events) have been increasing with time across the CONUS. In addition, we derived 181 streamflow indicators that are valuable for hydrological and biological applications, such as the duration and frequency of high or low streamflow events. The Mississippi River Basin, especially the middle and lower parts, was a hot spot of high-frequency high-flow events. Overall, we anticipate the dataset generated here offers valuable information for understanding and quantifying changes in water resources across the CONUS.

54 ENVIRONMENTAL SCIENCES↗

Bayesian Inference for Integrating Yarrowia lipolytica Multiomics Datasets with Metabolic Modeling

Optimizing the metabolism of microbial cell factories for yields and titers is a critical step for economically viable production of bioproducts and biofuels. In this process, tuning the expression of individual enzymes to obtain the desired pathway flux is a challenging step, in which data from separate multiomics techniques must be integrated with existing biological knowledge to determine where changes should be made. Following a design-build-test-learn strategy, building on recent advances in Bayesian metabolic control analysis, we identify in this work key enzymes in the oleaginous yeast Yarrowia lipolytica that correlate with the production of itaconate by integrating a metabolic model with multiomics measurements. To this extent, we quantify the uncertainty for a variety of key parameters, known as flux control coefficients (FCCs), needed to improve the bioproduction of target metabolites and statistically obtain key correlations between the measured enzymes and boundary flux. Based on the top five significant FCCs and five correlated enzymes, our results show phosphoglycerate mutase, acetyl-CoA synthetase (ACSm), carbonic anhydrase (HCO3E), pyrophosphatase (PPAm), and homoserine dehydrogenase (HSDxi) enzymes in rate-limiting reactions that can lead to increased itaconic acid production.

59 BASIC BIOLOGICAL SCIENCES↗

New analysis indicates no thermal inversion in the atmosphere of HD 209458b

An important focus of exoplanet research is the determination of the atmospheric temperature structure of strongly irradiated gas giant planets, or hot Jupiters. HD 209458b is the prototypical exoplanet for atmospheric thermal inversions, but this assertion does not take into account recently obtained data or newer data reduction techniques. We reexamine this claim by investigating all publicly available Spitzer Space Telescope secondary-eclipse photometric data of HD 209458b and performing a self-consistent analysis. We employ data reduction techniques that minimize stellar centroid variations, apply sophisticated models to known Spitzer systematics, and account for time-correlated noise in the data. We derive new secondary-eclipse depths of 0.119% ± 0.007%, 0.123% ± 0.006%, 0.134% ± 0.035%, and 0.215% ± 0.008% in the 3.6, 4.5, 5.8, and 8.0 μm bandpasses, respectively. We feed these results into a Bayesian atmospheric retrieval analysis and determine that it is unnecessary to invoke a thermal inversion to explain our secondary-eclipse depths. The data are well fitted by a temperature model that decreases monotonically between pressure levels of 1 and 0.01 bars. We conclude that there is no evidence for a thermal inversion in the atmosphere of HD 209458b.

79 ASTRONOMY AND ASTROPHYSICS↗

Precision mass measurement of lightweight self-conjugate nucleus 80 Zr

Protons and neutrons in the atomic nucleus move in shells analogous to the electronic shell structures of atoms. The nuclear shell structure varies due to changes of the nuclear mean field with the number of neutrons N and protons Z, and these variations can be probed by measuring mass differences between nuclei. The N=Z=40 self-conjugate nucleus 80 Zr is of particular interest as its proton and neutron shell structures are expected to be very similar, and its ground state is highly deformed. Here, we provide evidence for the existence of a deformed double shell closure in 80Zr through high precision Penning trap mass measurements of 80-83 Zr. Our mass values show that 80Zr is significantly lighter, and thus more strongly bound than predicted. This can be attributed to the deformed shell closure at N=Z=40 and the large Wigner energy. A statistical Bayesian model mixing analysis employing several global nuclear mass models demonstrates difficulties with reproducing the observed mass anomaly using current theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Chemical mixture exposure patterns and obesity among U.S. adults in NHANES 2005–2012

The effect of chemical exposure on obesity has raised great concerns. Real-world chemical exposure always imposes mixture impacts, however their exposure patterns and the corresponding associations with obesity have not been fully evaluated. To discover obesity-related mixed chemical exposure patterns in the general U.S. population. Sparse Decompositional Regression (SDR), a model adapted from sparse representation learning technique, was developed to identify exposure patterns of chemical mixtures with exclusion (non-targeted model) and inclusion (targeted model) of health outcomes. We assessed the relationships between the identified chemical mixture patterns and obesity-related indexes. We also conducted a comprehensive evaluation of this SDR model by comparing to the existing models, including generalized linear regression model (GLM), principal component analysis (PCA), and Bayesian kernel machine regression (BKMR). Eight core exposure patterns were identified using the non-targeted SDR model. Patterns of high levels of MEP, high levels of naphthalene metabolites (ΣOH-Nap), and a pattern of high exposure levels of MCOP, MCNP, and MCPP were positively associated with obesity. Patterns of high levels of BP3, and a pattern of higher mixed levels of MPB, PPB, and MEP were found to have negative associations. Associations were strengthened using the targeted SDR model. In the single chemical analysis by GLM, BP3, MBP, PPB, MCOP, and MCNP showed significant associations with obesity or body indexes. The SDR model exceeded the performance of PCA in pattern identification. Both SDR and BKMR identified a positive contribution of ΣOH-Nap and MCOP, as well as a negative contribution of BP3 and PPB to obesity. Our study identified five core exposure patterns of chemical mixtures significantly associated with obesity using the newly developed SDR model. The SDR model could open a new avenue for assessing health effects of environmental mixture contaminants.

54 ENVIRONMENTAL SCIENCES↗

Estimating reaction parameters in mechanism-enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach

In order to quantitatively predict nano- as well as other particle-size distributions, one needs to have both a mathematical model and estimates of the parameters that appear in these models. Here, we show how one can use Bayesian inversion to obtain statistical estimates for the parameters that appear in recently derived mechanism-enabled population balance models (ME-PBM) of nanoparticle growth. The Bayesian approach addresses the question of “how well do we know our parameters, along with their uncertainties?.” The results reveal that Bayesian inversion statistical analysis on an example, prototype $\mathrm{lr(0)_n}$ nanoparticle formation system allows one to estimate not just the most likely rate constants and other parameter values, but also their SDs, confidence intervals, and other statistical information. Moreover, knowing the reliability of the mechanistic model's parameters in turn helps inform one about the reliability of the proposed mechanism, as well as the reliability of its predictions. Importantly, the paper can also be seen as a tutorial with the additional goal of achieving a “Gold Standard” Bayesian inversion ME-PBM benchmark that others can use as a control to check their own use of this methodology for other systems of interest throughout nature. Overall, the results provide strong support for the hypothesis that there is substantial value in using a Bayesian inversion methodology for parameter estimation in particle formation systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using Gaia DR2 to constrain local dark matter density and thin dark disk

We use stellar kinematics from the latest Gaia data release (DR2) to measure the local dark matter (DM) density ρ DM in a heliocentric cylinder of radius R= 150 pc and half-height z= 200 pc. We also explore the prospect of using our analysis to estimate the DM density in local substructure by setting constraints on the surface density and scale height of a thin dark disk aligned with the baryonic disk and formed due to dissipative dark matter self-interactions. Performing the statistical analysis within a Bayesian framework for three types of tracers, we obtain ρDM = 0.016 ± 0.010 M ⊙ /pc 3 for A stars; early G stars give a similar result, while F stars yield a significantly higher value. For a thin dark disk, A stars set the strongest constraint: excluding surface densities (5–12) M ⊙ /pc 2 for scale heights below 100 pc with 95% confidence. The upper bound of this constraint implies ≲ 1% of the Milky Way DM mass is present in a dissipative dark sector. Comparing our results with those derived using Tycho-Gaia Astrometric Solution (TGAS) data, we find that the uncertainty in our measurements of the local DM content is dominated by systematic errors that arise from assumptions of our dynamical analysis in the low z region. Furthermore, there will only be a marginal reduction in these uncertainties with more data in the Gaia era. We comment on the robustness of our method and discuss potential improvements for future work.

79 ASTRONOMY AND ASTROPHYSICS↗

Using Gaia Data 2 to Constrain Local Dark Matter Density and Thin Dark Disk

We use stellar kinematics from the latest Gaia data release (DR2) to measure the local dark matter (DM) density ρDM in a heliocentric cylinder of radius R = 150 pc and half-height z = 200 pc. We also explore the prospect of using our analysis to estimate the DM density in local substructure by setting constraints on the surface density and scale height of a thin dark disk aligned with the baryonic disk and formed due to dissipative dark matter self-interactions. Performing the statistical analysis within a Bayesian framework for three types of tracers, we obtain ρDM = 0.016 ± 0.010 Mꙩ/p c 3 for A stars; early G stars give a similar result, while F stars yield a significantly higher value. For a thin dark disk, A stars set the strongest constraint: excluding surface densities (5–12) Mꙩ/pc 2 for scale heights below 100 pc with 95% confidence. The upper bound of this constraint implies . 1% of the Milky Way DM mass is present in a dissipative dark sector. Comparing our results with those derived using Tycho-Gaia Astrometric Solution (TGAS) data, we find that the uncertainty in our measurements of the local DM content is dominated by systematic errors that arise from assumptions of our dynamical analysis in the low z region. Furthermore, there will only be a marginal reduction in these uncertainties with more data in the Gaia era. We comment on the robustness of our method and discuss potential improvements for future work.

dark matter theory↗

Cosmic string parameter constraints and model analysis using small scale Cosmic Microwave Background data

We present a significant update of the constraints on the Abelian Higgs cosmic string tension by cosmic microwave background (CMB) data, enabled both by the use of new high-resolution CMB data from suborbital experiments as well as the latest results of the WMAP satellite, and by improved predictions for the impact of Abelian Higgs cosmic strings on the CMB power spectra. The new cosmic string spectra [1] were improved especially for small angular scales, through the use of larger Abelian Higgs string simulations and careful extrapolation. If Abelian Higgs strings are present then we find improved bounds on their contribution to the CMB anisotropies, fd{sup AH} < 0.095, and on their tension, Gμ{sub AH} < 0.57 × 10{sup −6}, both at 95% confidence level using WMAP7 data; and fd{sup AH} < 0.048 and Gμ{sub AH} < 0.42 × 10{sup −6} using all the CMB data. We also find that using all the CMB data, a scale invariant initial perturbation spectrum, n{sub s} = 1, is now disfavoured at 2.4σ even if strings are present. A Bayesian model selection analysis no longer indicates a preference for strings.

79 ASTRONOMY AND ASTROPHYSICS↗

Quantified limits of the nuclear landscape

The chart of the nuclides is limited by particle drip lines beyond which nuclear stability to proton or neutron emission is lost. Predicting the range of particle-bound isotopes poses an appreciable challenge for nuclear theory as it involves extreme extrapolations of nuclear masses well beyond the regions where experimental information is available. Still, quantified extrapolations are crucial for a wide variety of applications, including the modeling of stellar nucleosynthesis. We use microscopic nuclear global mass models, current mass data, and Bayesian methodology to provide quantified predictions of proton and neutron separation energies as well as Bayesian probabilities of existence throughout the nuclear landscape all the way to the particle drip lines. Here, we apply nuclear density functional theory with several energy density functionals. We also consider two global mass models often used in astrophysical nucleosynthesis simulations. To account for uncertainties, Bayesian Gaussian processes are trained on the separation-energy residuals for each individual model, and the resulting predictions are combined via Bayesian model averaging. This framework allows to account for systematic and statistical uncertainties and propagate them to extrapolative predictions. We establish and characterize the drip-line regions where the probability that the nucleus is particle- bound decreases from 1 to 0. In these regions, we provide quantified predictions for one- and two-nucleon separation energies. According to our Bayesian model averaging analysis, 7759 nuclei with Z ≤ 119 have a probability of existence ≥ 0.5. The extrapolation results obtained in this study will be put through stringent tests when new experimental information on existence and masses of exotic nuclei becomes available. In this respect, the quantified landscape of nuclear existence obtained in this study should be viewed as a dynamical prediction that will be fine-tuned when new experimental information and improved global mass models become available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Global Genomic Epidemiology of Salmonella enterica Serovar Typhimurium DT104

It has been 30 years since the initial emergence and subsequent rapid global spread of multidrug-resistant Salmonella enterica serovar Typhimurium DT104 (MDR DT104). Nonetheless, its origin and transmission route have never been revealed. In this paper, we used whole-genome sequencing (WGS) and temporally structured sequence analysis within a Bayesian framework to reconstruct temporal and spatial phylogenetic trees and estimate the rates of mutation and divergence times of 315 S. Typhimurium DT104 isolates sampled from 1969 to 2012 from 21 countries on six continents. DT104 was estimated to have emerged initially as antimicrobial susceptible in ~1948 (95% credible interval [CI], 1934 to 1962) and later became MDR DT104 in ~1972 (95% CI, 1972 to 1988) through horizontal transfer of the 13-kb Salmonella genomic island 1 (SGI1) MDR region into susceptible strains already containing SGI1. This was followed by multiple transmission events, initially from central Europe and later between several European countries. An independent transmission to the United States and another to Japan occurred, and from there MDR DT104 was probably transmitted to Taiwan and Canada. An independent acquisition of resistance genes took place in Thailand in ~1975 (95% CI, 1975 to 1990). In Denmark, WGS analysis provided evidence for transmission of the organism between herds of animals. Interestingly, the demographic history of Danish MDR DT104 provided evidence for the success of the program to eradicate Salmonella from pig herds in Denmark from 1996 to 2000. Finally, the results from this study refute several hypotheses on the evolution of DT104 and suggest that WGS may be useful in monitoring emerging clones and devising strategies for prevention of Salmonella infections.

59 BASIC BIOLOGICAL SCIENCES↗