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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Direct experimental determination of spectral densities of molecular complexes

Determining the spectral density of a molecular system immersed in a proteomic scaffold and in contact to a solvent is a fundamental challenge in the coarse-grained description of, e.g., electron and energy transfer dynamics. Once the spectral density is characterized, all the time scales are captured and no artificial separation between fast and slow processes need to be invoked. Based on the fluorescence Stokes shift function, we utilize a simple and robust strategy to extract the spectral density of a number of molecular complexes from available experimental data. Specifically, we show that experimental data for dye molecules in several solvents, amino acid proteins in water, and some photochemical systems (e.g., rhodopsin and green fluorescence proteins), are well described by a three-parameter family of sub-Ohmic spectral densities that are characterized by a fast initial Gaussian-like decay followed by a slow algebraic-like decay rate at long times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Very long baseline interferometry observations of the RS Canum Venaticorum system HR 5110 at 8.4 GHz

The RS CVn binary system HR 5110 was observed with a well-calibrated four-element VLBI array at a frequency of 8.4 GHz. The total flux density, which was nearly constant at 32 + or - 2 mJy, was monitored throughout the experiment with a 20 km baseline interferometer allowing accurate visibilities to be calculated. The observed visibilities are consistent with a source unresolved on all the baselines. The maximum size of the equivalent Gaussian source is 1.4 milli-arcsec (FWHM), corresponding to a linear size of 1.1 x 10 to the 12th cm at 52 pc. This maximum size is comparable with the overall size of the binary system. The inferred lower limit of the brightness temperature is 4 x 10 to the 8th K, which is higher than the coronal temperature of 10 to the 7th K measured in a soft X-ray survey. This is consistent with a nonthermal mechanism for the radiation process of the moderate radio outburst observed.

Mutel, R. L.↗
DOE OSTI2017

Particle damage sources for fused silica optics and their mitigation on high energy laser systems

High energy laser systems are ultimately limited by laser-induced damage to their critical components. This is especially true of damage to critical fused silica optics, which grows rapidly upon exposure to additional laser pulses. Much progress has been made in eliminating damage precursors in as-processed fused silica optics (the advanced mitigation process, AMP3), and very high damage resistance has been demonstrated in laboratory studies. However, the full potential of these improvements has not yet been realized in actual laser systems. In this work, we explore the importance of additional damage sources–in particular, particle contamination–for fused silica optics fielded in a high-performance laser environment, the National Ignition Facility (NIF) laser system. We demonstrate that the most dangerous sources of particle contamination in a system-level environment are laser-driven particle sources. In the specific case of the NIF laser, we have identified the two important particle sources which account for nearly all the damage observed on AMP3 optics during full laser operation and present mitigations for these particle sources. Finally, with the elimination of these laser-driven particle sources, we demonstrate essentially damage free operation of AMP3 fused silica for ten large optics (a total of 12,000 cm 2 of beam area) for shots from 8.6 J/cm 2 to 9.5 J/cm 2 of 351 nm light (3 ns Gaussian pulse shapes). Potentially many other pulsed high energy laser systems have similar particle sources, and given the insight provided by this study, their identification and elimination should be possible. The mitigations demonstrated here are currently being employed for all large UV silica optics on the National Ignition Facility

36 MATERIALS SCIENCE↗
DOE OSTI2014

Enhanced ultraviolet electroluminescence and spectral narrowing from ZnO quantum dots/GaN heterojunction diodes by using high-k HfO{sub 2} electron blocking layer

We demonstrated the capability of realizing enhanced ZnO-related UV emissions by using the low-cost and solution-processable ZnO quantum dots (QDs) with the help of a high-k HfO{sub 2} electron blocking layer (EBL) for the ZnO QDs/p-GaN light-emitting diodes (LEDs). Full-width at half maximum of the LED devices was greatly decreased from ∼110 to ∼54 nm, and recombinations related to nonradiative centers were significantly suppressed with inserting HfO{sub 2} EBL. The electroluminescence of the ZnO QDs/HfO{sub 2}/p-GaN LEDs demonstrated an interesting spectral narrowing effect with increasing HfO{sub 2} thickness. The Gaussian fitting revealed that the great enhancement of the Zn{sub i}-related emission at ∼414 nm whereas the deep suppression of the interfacial recombination at ∼477 nm should be the main reason for the spectral narrowing effect.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Rolling in the modulated reheating scenario

In the modulated reheating scenario, the field that drives inflation has a spatially varying decay rate, and the resulting inhomogeneous reheating process generates adiabatic perturbations. We examine the statistical properties of the density perturbations generated in this scenario. Unlike earlier analyses, we include the dynamics of the field that determines the inflaton decay rate. We show that the dynamics of this modulus field can significantly alter the amplitude of the power spectrum and the bispectrum, even if the modulus field has a simple potential and its effective mass is smaller than the Hubble rate. In some cases, the evolution of the modulus amplifies the non-Gaussianity of the perturbations to levels that are excluded by recent observations of the cosmic microwave background. Therefore, a proper treatment of the modulus dynamics is required to accurately calculate the statistical properties of the perturbations generated by modulated reheating.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A direct linkage between AGN outflows in the narrow-line regions and the X-ray emission from the accretion disks

The origin of outflow in the narrow-line region (NLR) of the active galactic nucleus (AGN) is studied in this paper by focusing on the relationship between the [O iii]λ5007 line profile and the hard-X-ray (in a bandpass of 2–10 keV) emission from the central super-massive black hole (SMBH) in type-I AGNs. A sample of 47 local X-ray selected type-I AGNs at z<0.2 is extracted from the 2XMMi/SDSS-DR7 catalog, which was originally cross-matched by Pineau et al. The X-ray luminosities in an energy band from 2 to 10 keV of these luminous AGNs range from 10{sup 42} to 10{sup 44} erg s{sup −1}. A joint spectral analysis is performed on their optical and X-ray spectra, in which the [O iii] line profile is modeled by a sum of several Gaussian functions to quantify its deviation from a pure Gaussian function. The statistics allow us to identify a moderate correlation with a significance level of 2.78σ: luminous AGNs with stronger [O iii] blue asymmetry tend to have steeper hard-X-ray spectra. By identifying the role of L/L{sub Edd} on the correlation at a 2–3σ significance level in both direct and indirect ways, we argue that the photon index versus the asymmetry correlation provides evidence that the AGN’s outflow commonly observed in its NLR is related to the accretion process occurring around the central SMBH, which favors the wind/radiation model as the origin of the outflow in luminous AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Planck 2018 results

We analyse the Planck full-mission cosmic microwave background (CMB) temperature and E -mode polarization maps to obtain constraints on primordial non-Gaussianity (NG). We compare estimates obtained from separable template-fitting, binned, and optimal modal bispectrum estimators, finding consistent values for the local, equilateral, and orthogonal bispectrum amplitudes. Our combined temperature and polarization analysis produces the following final results: f NL local = -0.9 ± 5.1; f NL equil = -26 ± 47; and f NL ortho = -38 ± 24 (68% CL, statistical). These results include low-multipole (4 ≤ ℓ < 40) polarization data that are not included in our previous analysis. The results also pass an extensive battery of tests (with additional tests regarding foreground residuals compared to 2015), and they are stable with respect to our 2015 measurements (with small fluctuations, at the level of a fraction of a standard deviation, which is consistent with changes in data processing). Polarization-only bispectra display a significant improvement in robustness; they can now be used independently to set primordial NG constraints with a sensitivity comparable to WMAP temperature-based results and they give excellent agreement. In addition to the analysis of the standard local, equilateral, and orthogonal bispectrum shapes, we consider a large number of additional cases, such as scale-dependent feature and resonance bispectra, isocurvature primordial NG, and parity-breaking models, where we also place tight constraints but do not detect any signal. The non-primordial lensing bispectrum is, however, detected with an improved significance compared to 2015, excluding the null hypothesis at 3.5 σ . Beyond estimates of individual shape amplitudes, we also present model-independent reconstructions and analyses of the Planck CMB bispectrum. Our final constraint on the local primordial trispectrum shape is g NL local = (-5.8 ± 6.5) × 10 4 (68% CL, statistical), while constraints for other trispectrum shapes are also determined. Exploiting the tight limits on various bispectrum and trispectrum shapes, we constrain the parameter space of different early-Universe scenarios that generate primordial NG, including general single-field models of inflation, multi-field models (e.g. curvaton models), models of inflation with axion fields producing parity-violation bispectra in the tensor sector, and inflationary models involving vector-like fields with directionally-dependent bispectra. Our results provide a high-precision test for structure-formation scenarios, showing complete agreement with the basic picture of the ΛCDM cosmology regarding the statistics of the initial conditions, with cosmic structures arising from adiabatic, passive, Gaussian, and primordial seed perturbations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Improving resolution and resolvability of single-particle cryoEM structures using Gaussian mixture models

Cryogenic electron microscopy is widely used in structural biology, but its resolution is often limited by the dynamics of the macromolecule. Here, we developed a refinement protocol based on Gaussian mixture models that integrates particle orientation and conformation estimation, and improves the alignment for flexible domains of protein structures. We demonstrated this protocol on multiple datasets, resulting in improved resolution and resolvability, locally and globally, by visual and quantitative measures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

WE-EF-303-04: An Advanced Image Processing Method to Improve the Spatial Resolution of Proton Radiographies

Purpose: We present an optimization method to improve the spatial resolution and the water equivalent thickness accuracy of proton radiographies. Methods: The method is designed for imaging systems measuring only the residual range of protons without relying on tracker detectors to determine the beam trajectory before and after the target. Specifically, the method was used for an imaging set-up consisting of a stack of 61 parallel-plate ionization chambers (PPIC) working as a range telescope. The method uses a decomposition approach of the residual range signal measured by the PPIC and constructs subimages with small size pixels geometrically rearranged and appropriately averaged to be merged into a final single radiography. The method was tested using Monte Carlo simulated and experimental proton radiographies of a PMMA step phantom and an anthropomorphic head phantom. Results: For the step phantom, the effective spatial resolution was found to be 4 and 3 times higher than the nominal resolution for the simulated and experimental radiographies, respectively. For the head phantom, a gamma index was calculated to quantify the conformity of the simulated proton radiographies with a digitally reconstructed X-ray radiography convolved with a Gaussian kernel equal to the proton beam spot-size. For DTA=2.5 mm and RD=2.5%, the passing ratio was 100%/85% for the optimized/non-optimized case, respectively. An extension of the method allows reducing the dose given to the patient during radiography acquisition. We show that despite a dose reduction of 25 times (leading to a dose of 0.016 mGy for the current imaging set-up), the image quality of the optimized radiographies remains fairly unaffected for both the simulated and experimental results. Conclusion: The optimization method leads to a significant increase of the spatial resolution allowing recovering image details that are unresolved in non-optimized radiographies. These results represent a major step towards clinical application of proton radiography.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Effects of non-equilibrium ionization and excitation on radiation absorption in plasma plumes induced by ablation of metal targets with nanosecond laser pulses

Ionization and radiation absorption in nanosecond laser-induced plasma plumes are routinely modeled using the Saha–Boltzmann equilibrium ionization model (EQM). However, the equilibrium assumption can be inaccurate during the laser pulse when non-equilibrium effects significantly impact radiation absorption. In the present work, the EQM and non-equilibrium collisional-radiative model (CRM) are compared to reveal the effect of plasma non-equilibrium on radiation absorption in non-homogeneous plumes and degree of plasma shielding. Simulations of plume expansion induced by irradiation of a copper target in 1 atm argon background gas with a 10 ns Gaussian pulse at a fluence from 8 Jcm −2 to 14 Jcm −2 are performed with a hybrid computational model that couples a lumped particle direct simulation Monte Carlo method with either CRM or EQM. The simulations show that the EQM strongly underestimates the effects of ionization and radiation absorption compared to CRM and, contrary to the CRM, predict strong ionization of the background gas. The differences between the models are explained by the qualitatively different coupling between plume expansion and dynamics of ionization and exitation processes in the CRM and EQM under conditions when the characteristic times for most radiation- and electron-induced processes are longer than the pulse duration. The CRM-based predictions are also found to agree much better with available experimental data. In conclusion, these results indicate that the model of Saha–Boltzmann equilibrium cannot be used for reliable prediction of the degree of plasma shielding in plumes induced by nanosecond laser pulses or for processing results of spectroscopic measurements at early stages of expansion of such plumes.

Physics - Plasma physics↗
DOE OSTI2021

An Investigation into the Approximations Used in Wave Packet Molecular Dynamics for the Study of Warm Dense Matter

Wave packet molecular dynamics (WPMD) has recently received a lot of attention as a computationally fast tool with which to study dynamical processes in warm dense matter beyond the Born–Oppenheimer approximation. These techniques, typically, employ many approximations to achieve computational efficiency while implementing semi-empirical scaling parameters to retain accuracy. We investigated three of the main approximations ubiquitous to WPMD: a restricted basis set, approximations to exchange, and the lack of correlation. We examined each of these approximations in regard to atomic and molecular hydrogen in addition to a dense hydrogen plasma. We found that the biggest improvement to WPMD comes from combining a two-Gaussian basis with a semi-empirical correction based on the valence-bond wave function. A single parameter scales this correction to match experimental pressures of dense hydrogen. Ultimately, we found that semi-empirical scaling parameters are necessary to correct for the main approximations in WPMD. However, reducing the scaling parameters for more ab-initio terms gives more accurate results and displays the underlying physics more readily.

Angermeier, William A. (ORCID:0000000177161564)↗
DOE OSTI2017

Improving and Assessing Planet Sensitivity of the GPI Exoplanet Survey with a Forward Model Matched Filter

We present a new matched-filter algorithm for direct detection of point sources in the immediate vicinity of bright stars. The stellar point-spread function (PSF) is first subtracted using a Karhunen-Loéve image processing (KLIP) algorithm with angular and spectral differential imaging (ADI and SDI). The KLIP-induced distortion of the astrophysical signal is included in the matched-filter template by computing a forward model of the PSF at every position in the image. To optimize the performance of the algorithm, we conduct extensive planet injection and recovery tests and tune the exoplanet spectra template and KLIP reduction aggressiveness to maximize the signal-to-noise ratio (S/N) of the recovered planets. We show that only two spectral templates are necessary to recover any young Jovian exoplanets with minimal S/N loss. We also developed a complete pipeline for the automated detection of point-source candidates, the calculation of receiver operating characteristics (ROC), contrast curves based on false positives, and completeness contours. We process in a uniform manner more than 330 data sets from the Gemini Planet Imager Exoplanet Survey and assess GPI typical sensitivity as a function of the star and the hypothetical companion spectral type. This work allows for the first time a comparison of different detection algorithms at a survey scale accounting for both planet completeness and false-positive rate. We show that the new forward model matched filter allows the detection of 50% fainter objects than a conventional cross-correlation technique with a Gaussian PSF template for the same false-positive rate.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2015

Anomaly Detection in Power Quality at Data Centers

The goal during my internship at the National Center for Critical Information Processing and Storage (NCCIPS) is to implement an anomaly detection method through the StruxureWare SCADA Power Monitoring system. The benefit of the anomaly detection mechanism is to provide the capability to detect and anticipate equipment degradation by monitoring power quality prior to equipment failure. First, a study is conducted that examines the existing techniques of power quality management. Based on these findings, and the capabilities of the existing SCADA resources, recommendations are presented for implementing effective anomaly detection. Since voltage, current, and total harmonic distortion demonstrate Gaussian distributions, effective set-points are computed using this model, while maintaining a low false positive count.

Grichine, Art↗
DOE OSTI2023

Anomalous hydrodynamics effective actions from holography

We derive an effective action for charged plasmas with an anomalous (abelian) global current charge current using holography. The holographic description is captured by the dynamics of an Einstein-Maxwell-Chern-Simons theory in an asymptotically AdS spacetime. The ’t Hooft anomaly contribution, which is encoded in the Chern-Simons term, contributes at the Gaussian order in the effective action only in the momentum diffusion sector, where it leads to chiral shear waves. However, as we demonstrate, beyond the Gaussian order, there is non-trivial imprint of the parity-violating anomaly term in sound and charge diffusion dynamics as well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A Computational Information Criterion for Particle-Tracking with Sparse or Noisy Data

Traditional probabilistic methods for the simulation of advection-diffusion equations (ADEs) often overlook the entropic contribution of the discretization, e.g., the number of particles, within associated numerical methods. Many times, the gain in accuracy of a highly discretized numerical model is outweighed by its associated computational costs or the noise within the data. Herein, we address the question of how many particles are needed in a simulation to best approximate and estimate parameters in one-dimensional advective-diffusive transport. To do so, we use the well-known Akaike Information Criterion (AIC) and a recently-developed correction called the Computational Information Criterion (COMIC) to guide the model selection process. Random-walk and mass-transfer particle tracking methods are employed to solve the model equations at various levels of discretization. Numerical results demonstrate that the COMIC provides an optimal number of particles that can describe a more efficient model in terms of parameter estimation and model prediction compared to the model selected by the AIC even when the data is sparse or noisy, the sampling volume is not uniform throughout the physical domain, or the error distribution of the data is non-IID Gaussian.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A domain decomposition method of stochastic PDEs: An iterative solution techniques using a two-level scalable preconditioner

Recent advances in high performance computing systems and sensing technologies motivate computational simulations with extremely high resolution models with capabilities to quantify uncertainties for credible numerical predictions. A two-level domain decomposition method is reported in this investigation to devise a linear solver for the large-scale system in the Galerkin spectral stochastic finite element method (SSFEM). In particular, a two-level scalable preconditioner is introduced in order to iteratively solve the large-scale linear system in the intrusive SSFEM using an iterative substructuring based domain decomposition solver. The implementation of the algorithm involves solving a local problem on each subdomain that constructs the local part of the preconditioner and a coarse problem that propagates information globally among the subdomains. The numerical and parallel scalabilities of the two-level preconditioner are contrasted with the previously developed one-level preconditioner for two-dimensional flow through porous media and elasticity problems with spatially varying non-Gaussian material properties. A distributed implementation of the parallel algorithm is carried out using MPI and PETSc parallel libraries. The scalabilities of the algorithm are investigated in a Linux cluster.

42 ENGINEERING↗
DOE OSTI2024

Reconciling calculations and measurements of inverse bremsstrahlung absorption

It was recently shown that the use of Coulomb logarithms appropriate for bremsstrahlung radiation (rather than transport processes) along with corrections for the Langdon effect and ion screening reproduced measurements of collisional absorption in well-characterized underdense plasmas [D. Turnbull et al., Phys. Rev. Lett. 130, 145103 (2023)]. However, it was recognized at the time that the use of the standard absorption-reduction factor from Langdon's seminal paper was inconsistent with the use of Coulomb logarithms that are thermally averaged over a Maxwellian electron-velocity distribution function. A more accurate approach would be to average over the expected super-Gaussian distribution function while accounting for the Gaunt factor's velocity dependence, which somewhat mitigates the Langdon effect; however, at that time, this theory matched the data less well. This conflict is now eliminated with the additional insight that the ionization state of our mid-Z ion species (when present) was lower than had been assumed, as evidenced by the Thomson-scattering data and time-dependent Cretin simulations. We are now able to show that an improved treatment of the Langdon effect provides the best match to data. Otherwise, the prior conclusions remain unchanged. We also show an example of the substantial expected impact to the absorption rate in calculations of indirect-drive hohlraums.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Notos - a galaxy tool to analyze CpN observed expected ratios for inferring DNA methylation types

Background: DNA methylation patterns store epigenetic information in the vast majority of eukaryotic species. The relatively high costs and technical challenges associated with the detection of DNA methylation however have created a bias in the number of methylation studies towards model organisms. Consequently, it remains challenging to infer kingdom-wide general rules about the functions and evolutionary conservation of DNA methylation. Methylated cytosine is often found in specific CpN dinucleotides, and the frequency distributions of, for instance, CpG observed/expected (CpG o/e) ratios have been used to infer DNA methylation types based on higher mutability of methylated CpG. Results: Predominantly model-based approaches essentially founded on mixtures of Gaussian distributions are currently used to investigate questions related to the number and position of modes of CpG o/e ratios. These approaches require the selection of an appropriate criterion for determining the best model and will fail if empirical distributions are complex or even merely moderately skewed. We use a kernel density estimation (KDE) based technique for robust and precise characterization of complex CpN o/e distributions without a priori assumptions about the underlying distributions. Conclusions: We show that KDE delivers robust descriptions of CpN o/e distributions. For straightforward processing, we have developed a Galaxy tool, called Notos and available at the ToolShed, that calculates these ratios of input FASTA files and fits a density to their empirical distribution. Based on the estimated density the number and shape of modes of the distribution is determined, providing a rational for the prediction of the number and the types of different methylation classes. Notos is written in R and Perl.

59 BASIC BIOLOGICAL SCIENCES↗