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DOE OSTI2020

Gluing. Part I. Integrals and symmetries

We review some aspects of the cutting and gluing law in local quantum field theory (QFT) and study it from a new point of view. In particular, we emphasize the description of gluing by a path integral over a space of polarized boundary conditions, which are given by leaves of some Lagrangian foliation in the phase space. We think of this path integral as a non-local (d – 1)-dimensional gluing theory associated to the parent local d-dimensional QFT. This is a novel point of view paving the way for applications of the standard QFT techniques (that do not rely on locality) to the gluing theory. We describe various properties of this procedure and spell out conditions under which symmetries of the parent theory lead to symmetries of the gluing theory. The purpose of this paper is to set up a playground for the companion paper where these techniques are applied to obtain new results in supersymmetric theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2017

Walking the Filament of Feasibility: Global Optimization of Highly-Constrained, Multi-Modal Interplanetary Trajectories Using a Novel Stochastic Search Technique

Interplanetary trajectory optimization problems are highly complex and are characterized by a large number of decision variables and equality and inequality constraints as well as many locally optimal solutions. Stochastic global search techniques, coupled with a large-scale NLP solver, have been shown to solve such problems but are inadequately robust when the problem constraints become very complex. In this work, we present a novel search algorithm that takes advantage of the fact that equality constraints effectively collapse the solution space to lower dimensionality. This new approach walks the filament'' of feasibility to efficiently find the global optimal solution.

Englander, Arnold C.↗

NASA NTRS2017

Walking the Filament of Feasibility: Global Optimization of Highly-Constrained, Multi-Modal Interplanetary Trajectories Using a Novel Stochastic Search Technique

Englander, Arnold C.↗

DOE OSTI2022

Probing Distinctive Redox Mechanism in Ni-Rich Cathode Via Real-Time Quick X-Ray Absorption Spectroscopy

X-ray radiation damage on the measuring system has been a critical issue regularly for a long-time exposure to X-ray beam during the in operando characterizations, which is particularly severe when the applied X-ray energy is near the absorption edges (M, L, K, etc.) of the interest element. Here, to minimize the negative effects raised by beam radiation, we employ quick X-ray absorption spectroscopy (QXAS) to study the electrochemical reaction mechanism of a Ni-rich layered structure cathode for lithium-ion batteries. With the advanced QXAS technique, the electronic structure and local coordination environment of the transition metals (TMs) are monitored in-operando with limited radiation damage. Compared to the conventional step-mode X-ray absorption spectroscopy, the QXAS can provide more reliable oxidation state change and more detailed local structure evolutions surrounding TMs (Ni and Co) in Ni-rich layered oxides. By leveraging these advantages of QXAS, we demonstrated that the Ni dominates the electrochemical process with the Co being almost electrochemically inactive. Reversible Ni ions movement between TMs sites and Li sites is also revealed by the time-resolved QXAS technique.

25 ENERGY STORAGE↗

NASA NTRS2001

Rotation of EOFs by the Independent Component Analysis: Towards A Solution of the Mixing Problem in the Decomposition of Geophysical Time Series

The Independent Component Analysis is a recently developed technique for component extraction. This new method requires the statistical independence of the extracted components, a stronger constraint that uses higher-order statistics, instead of the classical decorrelation, a weaker constraint that uses only second-order statistics. This technique has been used recently for the analysis of geophysical time series with the goal of investigating the causes of variability in observed data (i.e. exploratory approach). We demonstrate with a data simulation experiment that, if initialized with a Principal Component Analysis, the Independent Component Analysis performs a rotation of the classical PCA (or EOF) solution. This rotation uses no localization criterion like other Rotation Techniques (RT), only the global generalization of decorrelation by statistical independence is used. This rotation of the PCA solution seems to be able to solve the tendency of PCA to mix several physical phenomena, even when the signal is just their linear sum.

Aires, Filipe↗

NASA NTRS2000

Rotation of EOFs by the Independent Component Analysis: Towards a Solution of the Mixing Problem in the Decomposition of Geophysical Time Series

Aires, Filipe↗

DOE OSTI2022

The Dependence of the Type Ia Supernova Host Bias on Observation or Fitting Technique

More luminous Type Ia supernovae prefer less massive hosts and regions of higher star formation. This correlation is inverted during width–color–luminosity light-curve standardization resulting in step-like biases of distance measurements with respect to host properties. Using the PMAS/PPak Integral-field Supernovahosts COmpilation (PISCO) supernova host sample and Sloan Digital Sky Survey, Galaxy Evolution Explorer, and Two Micron All Sky Survey photometry, we compare host stellar mass and specific star-formation rate (sSFR) from different observation methods, including local versus global, and fitting techniques to measure their impact on the host step biases. Mass-step measurements for all our mass samples are consistent within a 1σ significance from –0.03 ± 0.02 mag to –0.04 ± 0.02 mag. Including or excluding UV information had no effect on measured mass-step size or location. sSFR step sizes are more significant than mass-step measurements and varied from 0.05 ± 0.03 mag (Hα) and 0.06 ± 0.02 mag (UV) for a 51 host sample. The sSFR step location is influenced by the mass sample used to normalize star formation and by sSFR tracer choice. The step size is reduced to 0.04 ± 0.03 mag when using all available 73 hosts with Hα measurements. This 73 PISCO host subsample overall lacked a clear step signal, but here we are searching for whether different choices of mass or sSFR estimation can create a step signal. We find no evidence that different observation or fitting techniques choices can create a distance measurement step in either mass or sSFR.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2018

MoonBEAM: A Beyond Earth-Orbit Gamma-Ray Burst Detector for Multi-Messenger Astronomy

Moon Burst Energetics All-sky Monitor (MoonBEAM) is a CubeSat concept of deploying gamma-ray detectors in cislunar space to increase gamma-ray burst detections and improve localization precision with the timing triangulation technique. A gamma-ray instrument in cislunar orbit will have greatly reduced sky blockage compared to instruments in low Earth orbit. Working in conjunction with another instrument in low Earth orbit, MoonBEAM can also help constrain the arrival direction of the wavefront to an annulus on the sky by utilizing the light arrival times between the different orbits. This method has been demonstrated by the Interplanetary Gamma- Ray Burst Timing Network. However, delays in data downlink for instruments outside the Tracking and Data Relay Satellite network prevent rapid follow-up observations. We present here a gamma-ray CubeSat concept in Earth-Moon L3 halo orbit that is capable of faster response and provide a timing baseline for localization improvement. Such an instrument would aid in the gravitational wave follow-up observations in other wavelengths to identify the gamma-ray burst afterglow and kilonova emission. Reducing the region of interest makes identifying afterglows much faster, allowing for rapid on-source observations and monitoring of the rise and decay times. It will also prevent source confusion between two transients and enable robust association. A gamma-ray detection could also increase the confidence of a simultaneous but marginal gravitational wave signal, extending the detection horizon. MoonBEAM is a 12U CubeSat concept of deploying gamma-ray detectors in cislunar space to increase gamma-ray burst detections and improve localization precision with the timing triangulation technique. Such an instrument would probe the extreme processes in cosmic collision of compact objects and facilitate multi-messenger time-domain astronomy to explore the end of stellar life cycles and black hole formations.

gamma-ray Cubesat↗

DOE OSTI2021

In situ and operando force-based atomic force microscopy for probing local functionality in energy storage materials

Electrochemical energy storage is the key enabling component of electric vehicles and solar-/wind-based energy technologies. The enhancement of energy stored requires the detailed understanding of charge storage mechanisms and local electrochemical and electromechanical phenomena over a variety of length scales from atoms to full cells. Classical electrochemical techniques, such as voltammetry, represent the macroscopic electrochemical properties, and consequently do not allow to extract important information about local electrochemical reactions, ions adsorption, intercalations, and transport. Understanding, controlling, and tuning the local electrochemical functionalities in functional energy materials require in situ/operando techniques which limit the use of structural and functional characterization techniques that provide local information. Here, force-based atomic force microscopies (AFMs) have provided novel insights into locally probing electrochemical mechanisms on tens of nanometer and even molecular length scales and provide a viable pathway to probe electrochemical processes in situ/operando. In this review, we highlight the contributions in the development and application of force-based AFM methods to elucidate the local charge storage mechanism in a variety of energy-related materials. We will focus in particular on methods or AFM modalities in a liquid electrolyte environment.

25 ENERGY STORAGE↗

NASA NTRS1993

Calculating intersections of surfaces in screen space

When surfaces intersect, one may desire to highlight the intersection curve in order to make the shape of the penetrating surfaces more visible. Highlighting the intersection is especially helpful when the surfaces become transparent, because transparency makes the intersections less evident. A technique for locating intersections in screen space using only the information locally available to a pixel is discussed. The technique is designed to exploit parallelism at the pixel level and was implemented on the Pixel-Planes 5 graphics supercomputer.

Banks, David C.↗

NASA NTRS1982

Analysis of airfoil leading edge separation bubbles

A local inviscid-viscous interaction technique was developed for the analysis of low speed airfoil leading edge transitional separation bubbles. In this analysis an inverse boundary layer finite difference analysis is solved iteratively with a Cauchy integral representation of the inviscid flow which is assumed to be a linear perturbation to a known global viscous airfoil analysis. Favorable comparisons with data indicate the overall validity of the present localized interaction approach. In addition numerical tests were performed to test the sensitivity of the computed results to the mesh size, limits on the Cauchy integral, and the location of the transition region.

Carter, J. E.↗

NASA NTRS1984

Analysis of airfoil leading-edge separation bubbles

Vatsa, V. N.↗

DOE OSTI2022

Synchrotron-based techniques for characterizing STCH water-splitting materials

Understanding the role of oxygen vacancy–induced atomic and electronic structural changes to complex metal oxides during water-splitting processes is paramount to advancing the field of solar thermochemical hydrogen production (STCH). The formulation and confirmation of a mechanism for these types of chemical reactions necessitate a multifaceted experimental approach, featuring advanced structural characterization methods. Synchrotron X-ray techniques are essential to the rapidly advancing field of STCH in part due to properties such as high brilliance, high coherence, and variable energy that provide sensitivity, resolution, and rapid data acquisition times required for the characterization of complex metal oxides during water-splitting cycles. X-ray diffraction (XRD) is commonly used for determining the structures and phase purity of new materials synthesized by solid-state techniques and monitoring the structural integrity of oxides during water-splitting processes (e.g., oxygen vacancy–induced lattice expansion). X-ray absorption spectroscopy (XAS) is an element-specific technique and is sensitive to local atomic and electronic changes encountered around metal coordination centers during redox. While in operando measurements are desirable, the experimental conditions required for such measurements (high temperatures, controlled oxygen partial pressures, and H 2 O) practically necessitate in situ measurements that do not meet all operating conditions or ex situ measurements. Here, we highlight the application of synchrotron X-ray scattering and spectroscopic techniques using both in situ and ex situ measurements, emphasizing the advantages and limitations of each method as they relate to water-splitting processes. The best practices are discussed for preparing quenched states of reduction and performing synchrotron measurements, which focus on XRD and XAS at soft (e.g., oxygen K-edge, transition metal L-edges, and lanthanide M-edges) and hard (e.g., transition metal K-edges and lanthanide L-edges) X-ray energies. The X-ray absorption spectra of these complex oxides are a convolution of multiple contributions with accurate interpretation being contingent on computational methods. The state-of-the-art methods are discussed that enable peak positions and intensities to be related to material electronic and structural properties. Through careful experimental design, these studies can elucidate complex structure–property relationships as they pertain to nonstoichiometric water splitting. A survey of modern approaches for the evaluation of water-splitting materials at synchrotron sources under various experimental conditions is provided, and available software for data analysis is discussed.

08 HYDROGEN↗

DOE OSTI2025

Elucidation of Local Ordering and Atomic-Scale Structure in Polymer-Derived SiOC

Silicon oxycarbide (SiOC) is a versatile ceramic material with tunable microstructure and compositions that can be modulated through precursor chemistry and processing conditions. Though there are several noteworthy uses of SiOC across a range of application spaces, the difficulties in elucidating the short- to medium-range order within these materials have limited the maturation of strategies to precisely control SiC x O 4–x compositions for user-tailored applications. In this contribution, we implement a range of synchrotron scattering and spectroscopy methods coupled with stochastic modeling techniques to elucidate changes in local chemistry and structure associated with the pyrolysis of a commercially available SiOC polymer precursor. Stochastic modeling approaches provide valuable insights into decoupling local Si–O and Si–C environments while confirming predominate heterogeneous phases in materials. Using pyrolysis temperatures between 250 to 800 °C results in a heterogeneous material predominately composed of SiOC and amorphous SiO 2 domains. At 1100 °C, redistribution of Si–C pairs in the SiOC network and Si–O from the SiO 2 domains create a more ordered SiOC phase with local cubic SiC-like ordering. In addition, residual carbon leads to a detectable carbon phases at 1100 °C that persist at higher temperatures. These efforts address the difficulties of obtaining atomic-scale insights into the local structure and nanoscale heterogeneities in SiOC, providing pathways toward establishing structure–property relationships for future materials development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1977

A low speed two-dimensional study of flow separation on the GA(W)-1 airfoil with 30-percent chord Fowler flap

Measurements of flow fields with low speed turbulent boundary layers were made for the GA(W)-1 airfoil with a 0.30 c Fowler flap deflected 40 deg at angles of attack of 2.7 deg, 7.7 deg, and 12.8 deg, at a Reynolds number of 2.2 million, and a Mach number of 0.13. Details of velocity and pressure fields associated with the airfoil flap combination are presented for cases of narrow, optimum and wide slot gaps. Extensive flow field turbulence surveys were also conducted employing hot-film anemometry. For the optimum gap setting, the boundaries of the regions of flow reversal within the wake were determined by this technique for two angles of attack. Local skin friction distributions for the basic airfoil and the airfoil with flap (optimum gap) were obtained using the razor blade technique.

Seetharam, H. C.↗

NASA NTRS2015

Effects of Vehicle Weight and True Versus Indicated Airspeed on BVI Noise During Steady Descending Flight

Blade-vortex interaction noise measurements are analyzed for an AS350B helicopter operated at 7000 ft elevation above sea level. Blade-vortex interaction (BVI) noise from four, 6 degree descent conditions are investigated with descents flown at 80 knot true and indicated airspeed, as well as 4400 and 3915 pound take-off weights. BVI noise is extracted from the acquired acoustic signals by way of a previously developed time-frequency analysis technique. The BVI extraction technique is shown to provide a better localization of BVI noise, compared to the standard Fourier transform integration method. Using this technique, it was discovered that large changes in BVI noise amplitude occurred due to changes in vehicle gross weight. Changes in BVI noise amplitude were too large to be due solely to changes in the vortex strength caused by varying vehicle weight. Instead, it is suggested that vehicle weight modifies the tip-path-plane angle of attack, as well as induced inflow, resulting in large variations of BVI noise. It was also shown that defining flight conditions by true airspeed, rather than indicated airspeed, provides more consistent BVI noise signals.

Stephenson, James H.↗

DOE OSTI2023

Structure optimization with stochastic density functional theory

Linear-scaling techniques for Kohn–Sham density functional theory are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the localization of the density matrix or accurate embedding approaches, limiting their applicability. In contrast, stochastic density functional theory (sDFT) achieves linear- and sub-linear scaling by statistically sampling the ground state density without relying on embedding or imposing localization. In return, ground state observables, such as the forces on the nuclei, fluctuate in sDFT, making optimizing the nuclear structure a highly non-trivial problem. In this work, we combine the most recent noise-reduction schemes for sDFT with stochastic optimization algorithms to perform structure optimization within sDFT. We compare the performance of the stochastic gradient descent approach and its variations (stochastic gradient descent with momentum) with stochastic optimization techniques that rely on the Hessian, such as the stochastic Broyden–Fletcher–Goldfarb–Shanno algorithm. In conclusion, we further provide a detailed assessment of the computational efficiency and its dependence on the optimization parameters of each method for determining the ground state structure of bulk silicon with varying supercell dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2021

Local Ultrasonic Resonance Spectroscopy of Lithium Metal Batteries for Aerospace Applications

As next-generation aircraft and vehicles continue to develop, so do their associated energy demands. Lithium metal batteries are a leading candidate to fulfill this energy requirement, but these batteries are prone to internal dendrite defects that can lead to catastrophic thermal runaway events. Current battery management systems are capable of mitigating such risks, but are unable to detect such defects until thermal runaway has already begun. Various nondestructive evaluation (NDE) techniques, particularly ultrasonic NDE, can directly monitor internal battery parameters giving them the potential to detect critical defects prior to catastrophic failure. However, most of the current battery NDE research has focused on improved battery state-of-charge (SOC) and stateof- health (SOH) monitoring with little emphasis on critical defect detection. Thus, a measurement technique sensitive to subtle battery defects is needed. In addition, the complex mechanics of ultrasound in porous, thin, multilayered batteries prompt the use of physics-based simulation to guide inspections. In this work, an ultrasonic NDE technique has been developed utilizing frequency domain analysis of local battery resonances to detect the presence of battery defects. This technique is a practical extension of local ultrasonic resonance spectroscopy (LURS) – which previously required non-contact laser ultrasonics – to measurements with piezoelectric contact and immersion scan transducers. To extend the technique to work with piezoelectric transducers, ultrasonic battery measurements were compared to a sans-battery calibration measurement. Then, a linear systems deconvolution was used to eliminate the transfer functions of extraneous factors such as the transducer and electronics, leaving only the frequency-dependent battery reflection coefficient. The LURS technique was first validated on stainless steel and aluminum plates, producing reflection coefficients in line with analytical and numerical finite element modeling (FEM) results. Functioning Li-metal pouch cells were then seeded with lithium chip defects prior to LURS measurements. The presence of these defects is shown to cause a measurable shift in the battery’s through-thickness local resonances. 2D, frequency-domain poroelastic models of ultrasonic propagation in a single-cell lithium metal pouch battery were created and corroborated these findings. Thus, this work has both extended and proven the feasibility of the LURS technique in the detection of local battery defects.

Ultrasound↗