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DOE OSTI2021

Hybrid Machine Learning for Scanning Near-Field Optical Spectroscopy

The underlying physics behind an experimental observation often lacks a simple analytical description. This is especially the case for scanning probe microscopy techniques, where the interaction between the probe and the sample is nontrivial. Realistic modeling to include the details of the probe is always exponentially more difficult than its "spherical cow" counterparts. On the other hand, a well-trained artificial neural network based on real data can grasp the hidden correlation between the signal and sample properties. In this work, we show that, via a combination of model calculation and experimental data acquisition, a physics-infused hybrid neural network can predict the tip-sample interaction in the widely used scattering-type scanning near-field optical microscope. This hybrid network provides a long-sought solution for accurate extraction of material properties from tip-specific raw data. The methodology can be extended to other scanning probe microscopy techniques as well as other data-oriented physical problems in general.

36 MATERIALS SCIENCE↗

DOE OSTI2021

From thermal catalysis to plasma catalysis: a review of surface processes and their characterizations

The use of atmospheric pressure plasma to enhance catalytic chemical reactions involves complex surface processes induced by the interactions of plasma-generated fluxes with catalyst surfaces. Industrial implementation of plasma catalysis necessitates optimizing the design and realization of plasma catalytic reactors that enable chemical reactions that are superior to conventional thermal catalysis approaches. This requires the fundamental understanding of essential plasma-surface interaction mechanisms of plasma catalysis from the aspect of experimental investigation and theoretical analysis or computational modeling. In addition, experimental results are essential to validate the relative theoretical models and hypotheses of plasma catalysis that was rarely understood so far, compared to conventional thermal catalysis. This overview focuses on two important application areas, nitrogen fixation and methane reforming, and presents a comparison of important aspects of the state of knowledge of these applications when performed using either plasma-catalysis or conventional thermal catalysis. We discuss the potential advantage of plasma catalysis over thermal catalysis from the aspects of plasma induced synergistic effect and in situ catalyst regeneration. In-situ/operando surface characterization of catalysts in plasma catalytic reactors is a significant challenge since the high pressure of realistic plasma catalysis systems preclude the application of many standard surface characterization techniques that operate in a low-pressure environment. Here, we present a review of the status of experimental approaches to probe gas-surface interaction mechanisms of plasma catalysis, including an appraisal of demonstrated approaches for integrating surface diagnostic tools into plasma catalytic reactors.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Functional methods for Heavy Quark Effective Theory

We use functional methods to compute one-loop effects in Heavy Quark Effective Theory. The covariant derivative expansion technique facilitates the efficient extraction of matching coefficients and renormalization group evolution equations. This paper pro- vides the first demonstration that such calculations can be performed through the algebraic evaluation of the path integral for the class of effective field theories that are (i) constructed using a non-trivial one-to-many mode decomposition of the UV theory, and (ii) valid for non-relativistic kinematics. We discuss the interplay between operators that appear at intermediate steps and the constraints imposed by the residual Lorentz symmetry that is encoded as reparameterization invariance within the effective description. The tools presented here provide a systematic approach for computing corrections to higher order in the heavy mass expansion; precision applications include predictions for experimental data and connections to theoretical tests via lattice QCD. A set of pedagogical appendices comprehensively reviews modern approaches to performing functional calculations algebraically, and derives contributions from a term with open covariant derivatives for the first time.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Surface-enhanced stimulated Raman spectroscopy with squeezed photonic states

Recent advances in generating light in specific quantum states facilitate new sensing applications and enhance or revitalize established measurement and sensing techniques. Stimulated Raman spectroscopy (SRS), a measurement modality based on Raman scattering, could benefit from tuning the quantum properties of the pump and the Stokes lights or the properties of quantum states of the stimulating and excitation fields. Additionally, this modality could also benefit from field enhancement accompanied by plasmon excitation in the surface regions of metal nanoparticles. We present a theoretical investigation of stimulated Raman scattering involving squeezed states of light. The concept of surface- and quantum-enhanced stimulated Raman scattering is introduced. Furthermore, expressions for the respective SRS transition rates are derived, and their dependence on the quantum states of the optical field is discussed, with particular emphasis on the squeezing parameters characterizing these states. For cases involving surface enhancements, we also employ classical computational electrodynamics to guide our exploration of atomically large systems that support plasmon excitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Comparative Study of Differentially Private Data Synthesis Methods

When sharing data among researchers or releasing data for public use, there is a risk of exposing sensitive information of individuals in the data set. Data synthesis is a statistical disclosure limitation technique for releasing synthetic data sets with pseudo individual records. Traditional data synthesis techniques often rely on strong assumptions of a data intruder’s behaviors and background knowledge to assess disclosure risk. Differential privacy (DP) formulates a theoretical approach for a strong and robust privacy guarantee in data release without having to model intruders’ behaviors. Efforts have been made aiming to incorporate the DP concept in the data synthesis process. Here, we examine current DIfferentially Private Data Synthesis (DIPS) techniques for releasing individual-level surrogate data for the original data, compare the techniques conceptually and evaluate the statistical utility and inferential properties of the synthetic data via each DIPS technique through extensive simulation studies. Our work sheds light on the practical feasibility and utility of the various DIPS approaches, and suggests future research directions for DIPS.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

Theoretical Study of the Low-Lying States of TiHe(+),TiNe(+),TiAr(+),VAr(+),CrHe(+),CrAr(+),FeHe(+),FeAr(+),CoHe(+),and CoAr(+)

The potential energy curves for the manifold of molecular states dissociating to the lowest transition metal ion states derived from the 3d(sup n+1) and 3d(sup n)4s(sup 1) occupations have been determined for selected transition-metal ion- rare gas systems. These curves have been computed using large basis sets, and the state-averaged complete- active-space self-consistent-field/multireference configuration interaction level of electron correlation treatment. In general, the families of curves derived from the 3d(sup n+1) and 3d(sup n)4s(sup 1) metal occupations are disjoint; however, for Ti(+) there is a strong mixing of the 3d(sup 2)4s(sup 1) and 3d(sup 3) asymptotes, because of the small separation between the asymptotes. This mixing leads to a failure of single-reference-based techniques; this is discussed in the context of our previous single-reference-based treatments.

Partridge, Harry↗

NASA NTRS1986

Vortex shedding from solid rocket propellant inhibitors

Vortex shedding frequency caused by the protrusion of inhibitors into the flow field of a solid rocket motor is investigated by experimental and mathematical models. The time dependent Navier-Stokes equations are solved using a finite difference technique assuming incompressible, two-dimensional flow under both laminar and turbulent flow conditions. For laminar flow, explicit solutions are obtained using a vorticity-transport equation in place of the Navier-Stokes equations. For turbulent flow, a two-equation (k-epsilon) model is used for turbulent modeling and the SIMPLE algorithm is employed as the computational scheme. Cold flow tests were conducted to confirm the basic flow structure and to determine the vortex shedding frequency under both laminar and turbulent flow conditions. The vortex shedding frequencies were determined using a stroboscope to measure the oscillating frequency of yarn tufts which were fastened to one inhibitor in the models. A hot-film anemometer established the velocity history behind the inhibitor. Good agreement between the theoretical results and measurements of the vortex shedding frequencies is demonstrated.

Shu, P. H.↗

NASA NTRS1991

Theoretical models for duct acoustic propagation and radiation

The development of computational methods in acoustics has led to the introduction of analysis and design procedures which model the turbofan inlet as a coupled system, simultaneously modeling propagation and radiation in the presence of realistic internal and external flows. Such models are generally large, require substantial computer speed and capacity, and can be expected to be used in the final design stages, with the simpler models being used in the early design iterations. Emphasis is given to practical modeling methods that have been applied to the acoustical design problem in turbofan engines. The mathematical model is established and the simplest case of propagation in a duct with hard walls is solved to introduce concepts and terminologies. An extensive overview is given of methods for the calculation of attenuation in uniform ducts with uniform flow and with shear flow. Subsequent sections deal with numerical techniques which provide an integrated representation of duct propagation and near- and far-field radiation for realistic geometries and flight conditions.

Eversman, Walter↗

NASA NTRS1976

A theoretical analysis of the current-voltage characteristics of solar cells

Various mechanisms which limit the conversion efficiency of silicon solar cells were studied. The effects of changes in solar cell geometry such as layer thickness on performance were examined. The effects of various antireflecting layers were also examined. It was found that any single film antireflecting layer results in a significant surface loss of photons. The use of surface texturing techniques or low loss antireflecting layers can enhance by several percentage points the conversion efficiency of silicon cells. The basic differences between n(+)-p-p(+) and p(+)-n-n(+) cells are treated. A significant part of the study was devoted to the importance of surface region lifetime and heavy doping effects on efficiency. Heavy doping bandgap reduction effects are enhanced by low surface layer lifetimes, and conversely, the reduction in solar cell efficiency due to low surface layer lifetime is further enhanced by heavy doping effects. A series of computer studies is reported which seeks to determine the best cell structure and doping levels for maximum efficiency.

Dunbar, P. M.↗

DOE OSTI2021

Near L-edge Single and Multiple Photoionization of Doubly Charged Iron Ions

Using the photon-ion merged-beams technique at a synchrotron light source, we have measured relative cross sections for single and up to five-fold photoionization of Fe 2+ ions in the energy range of 690-920 eV. This range contains thresholds and resonances associated with ionization and excitation of 2p and 2s electrons. Calculations were performed to simulate the total absorption spectra. The theoretical results show very good agreement with the experimental data, if overall energy shifts of up to 2.5 eV are applied to the calculated resonance positions and assumptions are made about the initial experimental population of the various levels of the Fe 2+ ([Ar]3d 6 ) ground configuration. Furthermore, we performed extensive calculations of the Auger cascades that result when an electron is removed from the 2p subshell of Fe 2+ . These computations lead to a better agreement with the measured product-charge-state distributions as compared to earlier work. We conclude that the L-shell absorption features of low-charged iron ions are useful for identifying gas-phase iron in the interstellar medium and for discriminating against the various forms of condensed-phase iron bound to composite interstellar dust grains.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1981

Investigation of direct integrated optics modulators

Direct optical modulation techniques applicable to integrated optical data preprocessors were studied. Emphasis was placed on the analysis and fabrication of a field effect type modulator. A series of computer modeling studies were performed to determine the effects of semiconductor cladding on the fields of propagating waves in planar dielectric waveguides. These studies predicted that changes in the propagation characteristics of waveguides clad with silicon and gallium arsenide could be made large enough to be useful in modulators. These effects are dependent on the complex permittivity and thickness of the cladding. Since the conductivity of the cladding can be changed by the photon generation of hole-electron pairs, incoherent light may be used as the input to modulate a coherent light beam. Waveguides were fabricated and silicon claddings were applied to verify the theoretical predictions.

Batchman, T. E.↗

NASA NTRS1994

Aeroacoustic sensitivity analysis and optimal aeroacoustic design of turbomachinery blades

During the first year of the project, we have developed a theoretical analysis - and wrote a computer code based on this analysis - to compute the sensitivity of unsteady aerodynamic loads acting on airfoils in cascades due to small changes in airfoil geometry. The steady and unsteady flow though a cascade of airfoils is computed using the full potential equation. Once the nominal solutions have been computed, one computes the sensitivity. The analysis takes advantage of the fact that LU decomposition is used to compute the nominal steady and unsteady flow fields. If the LU factors are saved, then the computer time required to compute the sensitivity of both the steady and unsteady flows to changes in airfoil geometry is quite small. The results to date are quite encouraging, and may be summarized as follows: (1) The sensitivity procedure has been validated by comparing the results obtained by 'finite difference' techniques, that is, computing the flow using the nominal flow solver for two slightly different airfoils and differencing the results. The 'analytic' solution computed using the method developed under this grant and the finite difference results are found to be in almost perfect agreement. (2) The present sensitivity analysis is computationally much more efficient than finite difference techniques. We found that using a 129 by 33 node computational grid, the present sensitivity analysis can compute the steady flow sensitivity about ten times more efficiently that the finite difference approach. For the unsteady flow problem, the present sensitivity analysis is about two and one-half times as fast as the finite difference approach. We expect that the relative efficiencies will be even larger for the finer grids which will be used to compute high frequency aeroacoustic solutions. Computational results show that the sensitivity analysis is valid for small to moderate sized design perturbations. (3) We found that the sensitivity analysis provided important insight into how airfoils should be modified to improve their aeroelastic stability. Using this insight, we redesigned an aeroelastically unstable cascade to produce a stable cascade.

Hall, Kenneth C.↗

DOE OSTI2020

Velocity Measurements in Channel Gas Flows in the Slip Regime by means of Molecular Tagging Velocimetry

Direct measurements of the slip velocity in rarefied gas flows produced by local thermodynamic non-equilibrium at the wall represent crucial information for the validation of existing theoretical and numerical models. In this work, molecular tagging velocimetry (MTV) by direct phosphorescence is applied to argon and helium flows at low pressures in a 1-mm deep channel. MTV has provided accurate measurements of the molecular displacement of the gas at average pressures of the order of 1 kPa. To the best of our knowledge, this work reports the very first flow visualizations of a gas in a confined domain and in the slip flow regime, with Knudsen numbers up to 0.014. MTV is cross-validated with mass flowrate measurements by the constant volume technique. The two diagnostic methods are applied simultaneously, and the measurements in terms of average velocity at the test section are in good agreement. Moreover, preliminary results of the slip velocity at the wall are computed from the MTV data by means of a reconstruction method

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1980

Analysis of localized fringes in the holographic optical Schlieren system

The relation between localization of interference fringes in classical and holographic interferometry is reviewed and an application of holographic interferometry is considered for which the object is a transparent medium with nonhomogeneous refractive index. The technique is based on the analysis of the optical path length change of the object wave as it propagates through a transparent medium. Phase shifts due to variations of the speed of light within the medium give rise to an interference pattern. The resulting interferogram can be used to determine the physical properties of the medium or transparent object. Such properties include the mass density of fluids, electron densities of plasmas, the temperature of fluids, the chemical species concentration of fluids, and the state of stress in solids. The optical wave used can be either a simple plane or spherical wave, or it may be a complicated spatial wave scattered by a diffusing screen. The mathematical theory on the formation and analysis of localized fringes, the general theoretical concepts used, and a computer code for analysis are included along with the inversion of fringe order data.

Kurtz, R. L.↗

NASA NTRS2014

Nonlinear Aeroelastic Analysis of the HIAD TPS Coupon in the NASA 8' High Temperature Tunnel: Theory and Experiment

The purpose of this work is to develop a set of theoretical and experimental techniques to characterize the aeroelasticity of the thermal protection system (TPS) on the NASA Hypersonic Inflatable Aerodynamic Decelerator (HIAD). A square TPS coupon experiences trailing edge oscillatory behavior during experimental testing in the 8' High Temperature Tunnel (HTT), which may indicate the presence of aeroelastic flutter. Several theoretical aeroelastic models have been developed, each corresponding to a different experimental test configuration. Von Karman large deflection theory is used for the plate-like components of the TPS, along with piston theory for the aerodynamics. The constraints between the individual TPS layers and the presence of a unidirectional foundation at the back of the coupon are included by developing the necessary energy expressions and using the Rayleigh Ritz method to derive the nonlinear equations of motion. Free vibrations and limit cycle oscillations are computed and the frequencies and amplitudes are compared with accelerometer and photogrammetry data from the experiments.

Benjamin D. Goldman↗

DOE OSTI2025

SpecSims: A Scalable Speculative Tree-based Simulation Cloning Framework for Finite Memory Machines

Simulation cloning is a technique in which cloned simulations whose state spaces differ partially from their parent simulation due to intervening events are spawned at runtime and concurrently advanced. It is a powerful method to carry out what-if analysis by speculatively exploring and evaluating the impact of various permutations of intervening cascade of events. Due to the exponential growth in the number of possible clones even for a small number of distinct intervening events, the practical efficacy of the approach is often severely limited by the maximum available memory of the computing host. In this paper, we introduce a novel speculative simulation cloning framework that executes a simulation cloning campaign capable of efficiently exploring an exponentially large space of clone simulations created by permutation of intervening events under a finite memory constraint. We provide a theoretical analysis of the runtime characteristics of our proposed approach and highlight its novel advantages such as memory-aware and as-long-as-needed execution. Furthermore, in support of our analytical findings and to demonstrate its practical feasibility, we implement a prototype of the cloning framework on a shared memory system and report its performance characteristics in the context of a heat diffusion simulation, and a power grid simulation subject to cascading disruptions from geomagnetic disturbances.

Simulation framework↗

NASA NTRS2013

Review of Combustion Stability Characteristics of Swirl Coaxial Element Injectors

Liquid propellant rocket engine injectors using coaxial elements where the center liquid is swirled have become more common in the United States over the past several decades, although primarily for technology or advanced development programs. Currently, only one flight engine operates with this element type in the United States (the RL10 engine), while the element type is very common in Russian (and ex-Soviet) liquid propellant rocket engines. In the United States, the understanding of combustion stability characteristics of swirl coaxial element injectors is still very limited, despite the influx of experimental and theoretical information from Russia. The empirical and theoretical understanding is much less advanced than for the other prevalent liquid propellant rocket injector element types, the shear coaxial and like-on-like paired doublet. This paper compiles, compares and explores the combustion stability characteristics of swirl coaxial element injectors tested in the United States, dating back to J-2 and RL-10 development, and extending to very recent programs at the NASA MSFC using liquid oxygen and liquid methane and kerosene propellants. Included in this study are several other relatively recent design and test programs, including the Space Transportation Main Engine (STME), COBRA, J-2X, and the Common Extensible Cryogenic Engine (CECE). A presentation of the basic data characteristics is included, followed by an evaluation by several analysis techniques, including those included in Rocket Combustor Interactive Design and Analysis Computer Program (ROCCID), and methodologies described by Hewitt and Bazarov.

Hulka, J. R.↗

NASA NTRS2024

3D Cloud Masking Across A Broad Swath Using Multi-Angle Polarimetry and Deep Learning

Understanding the 3-dimensional structure of clouds is of crucial importance to modeling our changing climate. Active sensors, such as radar and lidar, provide accurate vertical cloud profiles, but are mostly restricted to along-track sampling. Passive sensors can capture a wide swath, but struggle to see beneath cloud tops. In essence, both types of products are restricted to two dimensions: as a cross-section in the active case, and an image in the passive case. However, multi-angle sensor configurations contain implicit information about 3D structure, due to parallax and atmospheric path differences. Extracting that implicit information can be challenging, requiring computationally expensive radiative transfer techniques. Machine learning, as an alternative, may be able to capture some of the complexity of a full 3D radiative transfer solution with significantly less computational expense. In this work, we make three contributions towards understanding 3D cloud structure from multi-angle polarimetry. First, we introduce a large-scale, publicly available dataset that fuses existing cloud products into a format more amenable to machine learning. This dataset treats multi-angle polarimetry as an input, and radar-based vertical cloud profiles as an output. Second, we describe and evaluate strong baseline machine learning models based that predict these profiles from the passive imagery. Notably, these models are trained only on center-swath labels, but can predict cloud profiles over the entire passive imagery swath. Third, we leverage the information-theoretic nature of machine learning to draw conclusions about the relative utility of various sensor configurations, including spectral channels, viewing angles, and polarimetry. These findings have implications for Earth-observing missions such as NASA’s Plankton, Aerosol, Cloud-ocean Ecosystem (PACE) and Atmosphere Observing System (AOS) missions, as well as in informing future applications of computer vision to atmospheric remote sensing.

clouds↗