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At least 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

A Second Look at 12 Candidate Dual AGNs Using BAYMAX

We present an analysis of 12 optically selected dual active galactic nucleus (AGN) candidates at z < 0.34. Each candidate was originally identified via double-peaked [O III] λ5007 emission lines and received follow-up Chandra and Hubble Space Telescope (HST) observations. Because the X-ray data are low-count (<100 counts) with small separations (<1''), a robust analysis is necessary for classifying each source. Pairing long-slit [O III] observations with existing Chandra observations, we re-analyze the X-ray observations with Bayesian AnalYsis of AGNs in X-rays to determine whether the X-ray emission from each system is more likely a single or dual point source. We find that 4 of the 12 sources are likely dual X-ray point-source systems. We examine each point source's spectra via a Monte Carlo method that probabilistically identifies the likely origin of each photon. When doing so, we find that (i) the secondary X-ray point sources in two of the systems have L(X)< 10(exp 40) erg/s, such that we cannot rule out a non-AGN origin, (ii) one source has a secondary with L(X)> 10(exp 40) erg/s but a spectrum that is too soft to definitively preclude being X-ray emitting diffuse gas that was photoionized by the primary AGN, and (iii) one system (SDSS J1126+2944) is a dual AGN. Additionally, using complementary HST observations, we analyze a subsample of systems that are visually identified as merging. Our results suggest that dual AGNs may preferentially reside in mergers with small separations, consistent with both simulations and observations.

Adi Foord↗
DOE OSTI2021

Failure prediction and estimation of failure parameters

Machine-learning methods and apparatus are disclosed to determine frictional state or other parameters in an earthquake zone or other failing medium, using acoustic emission, seismic waves, or other detectable indicators of microscopic processes. Predictions of future failures are demonstrated in different regimes. A classifier is trained using time series of acoustic emission data along with historic data of frictional state or failure events. In disclosed examples, random forests and gradient boost trees are used, and grid-search or EGO procedures are used for hyperparameter tuning. Once trained, the classifier can be applied to testing or live data in order to assess a frictional state, assess seismic hazard, or make predictions regarding a future failure event. The technology has been developed in a double direct shear apparatus, but can be widely applied to seismic faults, other terrestrial failures, or failures in man-made structures. Variations are disclosed.

Johnson, Paul Allan↗
DOE OSTI2024

Preparing angular momentum eigenstates using engineered quantum walks

Coupled angular-momentum eigenstates are widely used in atomic and nuclear physics calculations and are building blocks for spin networks and the Schur transform. To combine two angular momenta J 1 and J 2 , forming eigenstates of their total angular momentum J=J 1 +J 2 , we develop a quantum-walk scheme that does not require inputting O(j 3 ) nonzero Clebsch–Gordan (CG) coefficients classically. In fact, our scheme may be regarded as a unitary method for computing CG coefficients on quantum computers with a typical complexity of O⁡(j) and a worst-case complexity of O⁡(j 3 ). Equivalently, our scheme provides decompositions of the dense CG unitary into sparser unitary operations. Our scheme prepares angular-momentum eigenstates using a sequence of Hamiltonians to move an initial state deterministically to desired final states, which are usually highly entangled states in the computational basis. In contrast with usual quantum walks, whose Hamiltonians are prescribed, we engineer the Hamiltonians in su⁡(2)×su⁡(2), which are inspired by, but different from, Hamiltonians that govern magnetic resonances and dipole interactions. To achieve a deterministic preparation of both ket and bra states, we use projection and destructive interference to double pinch the quantum walks, such that each step is a unit-probability population transfer within a two-level system. We test our state preparation scheme on classical computers, reproducing tables of CG coefficients. Finally, we also implement small test problems on current quantum hardware.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

A General Model for the Electrochemical Double Layer in Solids

It has long been clear that electrochemical double layer / space charge zone in the vicinity of interfaces and other extended defects greatly influences transport and reactivity. Over the past several years, multiple microscopic measurements of defect concentrations in the vicinity of solid-solid interfaces made clear that dilute-case thermodynamic theories to describe the behavior of charged species in space charge zones are untenable. Inhomogeneous thermodynamics – i.e., phase field models – have delivered the most success in describing both microscopic and macroscopic experiments. We still need a generalized approach that quantitatively reproduces the microscopic and macroscopic evidence, while remaining accessible to a wide range of researchers and engineers. In my talk I will present such a framework, which builds on the previously introduced Poisson-Cahn theory but utilizes data science methods which come into the thermodynamic framework in a well-defined way. I will review recent applications to both microscopic and macroscopic datasets while previewing our plans for connecting the theory to atomistic / first principles calculations and experiment simultaneously. I will also review plans for releasing open source code that runs on desktop-level computational resources.

David Mebane↗
DOE OSTI2021

Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene

In the current study, we present nonadiabatic (NAMD) and adiabatic molecular dynamics simulations of the transition-state dynamics of photoexcited cyclooctatetraene (COT). The equilibrium-state structure and absorption spectra are analyzed using the semiempirical Austin Model 1 potential. The NAMD simulations are obtained by a surface-hopping algorithm. We analyzed in detail an active excited to ground state relaxation pathway accompanied by an S 2 /S 3 (D 2d ) → S 1 (D 8h ) → S o (D 4h ) → S o (D 2d ) double-bond shifting mechanism. The simulated excitation lifetime is in good agreement with experiment. The first excited singlet state S1 plays a crucial role in the photochemistry. Here, the obtained critical molecular conformations, energy barrier, and transition-state lifetime results will provide a basis for further investigations of the bond-order inversion and photoswitching process of COT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High-temperature 2D ferromagnetism in conjugated microporous porphyrin-type polymers

The need for magnetic 2D materials that are stable to the enviroment and have high Curie temperatures is very important for various electronic and spintronic applications. We have found that two-dimensional porphyrin-type aza-conjugated microporous polymer crystals are such a material (Fe-aza-CMPs). Fe-aza-CMPs are stable to CO, CO 2 , and O 2 atmospheres and show unusual adsorption, electronic, and magnetic properties. Indeed, they are semiconductors with small energy band gaps ranging from 0.27 eV to 0.626 eV. CO, CO 2 , and O 2 molecules can be attached in three different ways where single, double, or triple molecules are bound to iron atoms in Fe-aza-CMPs. For different attachment configurations we find that for CO and CO 2 a uniform distribution of the molecules is most energetically favorable while for O 2 molecules aggregation is most energetically preferable. The magnetic moments decrease from 4 to 2 to 0 for singly, doubly, triply occupied configurations for all gasses respectively. The most interesting magnetic properties are found for O 2 molecules attached to the Fe-aza-CMP. For a single attachment configuration we find that an antiferromagnetic state is favorable. When two O 2 molecules are attached, the calculations show the highest exchange integral with a value of J = 1071 μeV. This value has been verified by two independent methods where in the first method J is calculated by the energy difference between ferromagnetic and anitferromagnetic configurations. The second method is based on the frozen magnon approach where the magnon dispersion curve has been fitted by the Ising model. Finally, for the second method J has been estimated at J = 1100 μeV in excellent agreement with the first method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Novel method for the identification of the production flavor of neutral charmed mesons

We propose a new algorithm for the identification of the production flavor of neutral D mesons in the Belle II experiment. The algorithm exploits the correlation between the flavor of a reconstructed neutral D meson (signal D meson) and the electric charges of particles reconstructed in the rest of the e + e – →$c\bar{c}$ event. These include those originating from the decay of the other charm hadron produced in the event, as well as those possibly produced in association with the signal D meson. We develop the algorithm using simulation and calibrate it in data using decay modes that identify the flavor of the decaying neutral D meson. We use a data sample of e + e – collisions, corresponding to 362 fb –1 of integrated luminosity, collected by Belle II at center-of-mass energies near the Υ(4S) mass. The effective tagging efficiency in data is (47.91±0.07 (stat) ±0.51 (syst)) %, independent of the neutral-D-meson decay mode. This charm flavor tagger will approximately double the effective sample size of many CP-violation and charm-mixing measurements that so far have exclusively relied on neutral D mesons originating from D* ± decays. While developed for Belle II, the basic principles underlying the charm flavor tagger can be used in other experiments, including those at hadron colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

First Double-Differential Cross Section Measurement of Neutral-Current 𝜋 0 Production in Neutrino-Argon Scattering in the MicroBooNE Detector

We report the first double-differential cross section measurement of neutral-current neutral pion (NC⁢𝜋 0 ) production in neutrino-argon scattering, as well as single-differential measurements of the same channel in terms of final states with and without protons. The kinematic variables of interest for these measurements are the 𝜋 0 momentum and the 𝜋 0 scattering angle with respect to the neutrino beam. A total of 4971 candidate NC⁢𝜋 0 events fully contained within the MicroBooNE detector are selected using data collected at a mean neutrino energy of ∼0.8 GeV from 6.4 ×10 20 protons on target from the Booster Neutrino Beam at the Fermi National Accelerator Laboratory. After extensive data-driven model validation to ensure unbiased unfolding, the Wiener-singular-value-decomposition method is used to extract nominal flux-averaged cross sections. The results are compared to predictions from commonly used neutrino event generators, which tend to overpredict the measured NC⁢𝜋 0 cross section, especially in the 0.2–0.5 GeV/c 𝜋 0 momentum range and at forward scattering angles. Events with at least one proton present in the final state are also underestimated. This data will help improve the modeling of NC⁢𝜋 0 production, which represents a major background in measurements of charge-parity violation in the neutrino sector and in searches for new physics beyond the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1985

Critical assessment of precracked specimen configuration and experimental test variables for stress corrosion testing of 7075-T6 aluminum alloy plate

A research program was conducted to critically assess the effects of precracked specimen configuration, stress intensity solutions, compliance relationships and other experimental test variables for stress corrosion testing of 7075-T6 aluminum alloy plate. Modified compact and double beam wedge-loaded specimens were tested and analyzed to determine the threshold stress intensity factor and stress corrosion crack growth rate. Stress intensity solutions and experimentally determined compliance relationships were developed and compared with other solutions available in the literature. Crack growth data suggests that more effective crack length measurement techniques are necessary to better characterize stress corrosion crack growth. Final load determined by specimen reloading and by compliance did not correlate well, and was considered a major source of interlaboratory variability. Test duration must be determined systematically, accounting for crack length measurement resolution, time for crack arrest, and experimental interferences. This work was conducted as part of a round robin program sponsored by ASTM committees G1.06 and E24.04 to develop a standard test method for stress corrosion testing using precracked specimens.

Domack, M. S.↗
NASA NTRS1995

Some Numerical Experiments on Detonation Wave Propagation

In this paper we present the results of a series of numerical experiments done on the propagation and initiation of a detonation wave. The calculations are performed in one-dimension, with considerable grid resolution. Of particular interest are the following questions: (1) the nature of periodic and chaotic instabilities generated by the wave; (2) the influence of the grid resolution on these instabilities; (3) the influence of the 'quality' of the numerical scheme; and (4) the influence of 'noise'. In the calculations, we use a second-order Total Variation Diminishing (TVD) scheme as the basic numerical method, with grid spacings as low as a fraction of a micron. Detonations waves are generated at the closed end of a tube, and allowed to propagate for approximately 20 cm. The required energy for successful initiation of the detonation will be measured for different cases of grid resolution and numerical schemes. A modified version of the TVD scheme has also been devised, which allows for much lower numerical diffusion of the radical species in the exponentially growing region behind the shock. The effect of this modification will be demonstrated. Oscillations in peak pressure and induction length are seen to develop in some cases: the oscillations can go through a sequence of modes, from a regular, high frequency mode to a low frequency mode with period doubling. A chaotic regime can also be obtained. General conclusions on the quality of algorithms will be presented. We will also discuss the performance of a version of the code developed on the IBM SP2 parallel computer.

Cambier, Jean-Luc↗
DOE OSTI2023

Band gap predictions of double perovskite oxides using machine learning

Abstract The compositional and structural variety inherent to oxide perovskites spawn wide-ranging applications. In perovskites, the band gap E g , a key material parameter for these applications, can be optimally controlled by varying the composition. Here, we implement a hierarchical screening process in which two cross-validated and predictive machine learning models for band gap classification and regression, trained using exhaustive datasets that span 68 elements of the periodic table, are applied sequentially. The classification model separates wide band gap materials, with E g ≥ 0.5 eV, from materials which have zero or relatively small band gaps, namely E g < 0.5 eV, and the second regression model quantitatively predicts the gap value of the wide band gap compounds. The study down-selects 13,589 cubic oxide perovskite compositions that are predicted to be experimentally formable, thermodynamically stable, and have a wide band gap. Of these, a subset of 310 compounds, which are predicted to be stable and formable with a confidence greater than 90%, are identified for further investigation. Our models are methodically analyzed via performance metrics and inter-dependence of model features to gain physical insight into the band gap prediction problem. Design maps to identify the variation of band gap with substitution of different elements are also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2021

K in an Urban World: New Contexts for Hydraulic Conductivity

Abstract Hydraulic conductivity ( K ) is a key hydrologic parameter widely recognized to be difficult to estimate and constrain, with little consistent assessment in disturbed, urbanized soils. To estimate K , it is either measured, or simulated by pedotransfer functions, which relate K to easily measured soil properties. We measured K in urbanized soils by double‐ring infiltrometer ( K dring ), near‐saturated tension infiltrometry ( K minidisk ), and constant head borehole permeametry ( K borehole ), along with other soil properties across the major soil orders in 12 United States cities. We compared measured K with that predicted from the pedotransfer function, ROSETTA. We found that regardless of soil texture, K dring was consistently larger than K minidisk ; with the latter having slightly less sample variance. K borehole was dependent upon specific subsurface conditions, and contrary to common expectations, did not always decrease with depth. Based on either soil textural class, or percent textural separates (sand, silt clay), ROSETTA did not accurately predict measured K for surface nor subsurface soils. We go on to discuss how K varies in urban landscapes, the role of measurement methods and artifacts in the perception of this metric, and implications for hydrologic modeling. Overall, we aim to inspire consistency and coherence when addressing K ‐related challenges in sustainable urban water management.

Shuster, W. D.↗
DOE OSTI2021

Six–Electron Chemistry of a Binuclear Fe(III) Fused Porphyrin

Here in this special collection dedicated to Prof. Jean-Michel Savéant, we report on the synthesis and characterization of a novel binuclear Fe(III) fused porphyrin. Ultraviolet-visible spectroscopy confirms the extended electronic structure of this macrocycle. In addition, Fourier transform infrared spectroscopy indicates the Fe centers experience a relatively rigid ligand environment as compared to a structurally related mononuclear complex featuring an 18 π-aromatic porphyrin ligand. X-ray photoelectron and X-ray absorption near edge spectroscopies confirm the iron centers of both assemblies are Fe(III) in the as prepared, resting state. In comparison with the mononuclear porphyrin, electrochemical measurements show there is a doubling of the number of redox events associated with the fused, binuclear complex. In conclusion, key features of the fused-iron-porphyrin include: 1) bimetallic-iron sites, 2) a π-extended ligand capable of delocalizing electrons across the multimetallic scaffold, and 3) the ability to store up to six electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory

We have previously proposed the MPCC static embedding framework for quantum chemistry that self-consistently couples a high-level coupled cluster (CC) treatment of the fragment (active region) with a lower level, Møller–Plesset perturbation treatment of the environment. Our initial implementation was limited to single and double (SD) substitutions, with CCSD for the fragment and first-order perturbative SD amplitudes for the environment. Here, we extend the MPCC embedding treatment to triple substitutions, which is essential for achieving chemical accuracy in energy differences. To this end, we employ a CCSDT solver for the fragment subsystem. For the environment subsystem, we construct a perturbative estimate of the triples amplitudes, explicitly accounting for feedback from all fragment amplitudes. The resulting approach is denoted MPCCSDT(pt). We further introduce a more complete formulation in which feedback from the environment amplitudes to the fragment amplitudes is also included. This scheme involves an iterative treatment of the environment triples amplitudes and is denoted MPCCSDT(it). In addition, we assess the accuracy of the previously proposed low-level method by introducing a modified low-level approach that incorporates a lowest-order treatment of selected long-range effects, including spin fluctuations and charge polarization. All resulting approaches may be viewed as post-CCSD(T) methods. We therefore consider test cases for which CCSD(T) exhibits substantial deviations from CCSDT. These include (i) single- and triple-bond stretching in F 2 and N 2 , (ii) bond dissociation energies of selected molecules from the W4-11 dataset, and (iii) total atomization energies of transition metal hydrides. Our results demonstrate that inclusion of triples amplitudes at the fragment level alone is insufficient; a perturbative treatment of the environment triples amplitudes is required. For many energy-difference applications, feedback from the environment triples amplitudes to the fragment amplitudes is not essential, but it does play a role in the very challenging CoH and FeH molecules. A very interesting finding from our study is that in some challenging cases, we need an improved (second-order) perturbative method for the SD amplitudes, going beyond the first-order one used in our earlier work. In conclusion, considering both cost and accuracy, the MP2CCSDT(pt) model is the most promising for future applications among the candidates considered here.

Shee, Avijit [University of California, Berkeley, ↗
DOE OSTI2022

Dispatch Optimization, System Design and Cost Benefit Analysis of a Nuclear Reactor with Molten Salt Thermal Storage

Variable renewable energy availability has increased the volatility in energy prices in most markets. Nuclear power plants, with a large ratio of capital to variable costs, have historically operated as base load energy suppliers but the need for more flexible operation is increasing. We simulate the techno-economic performance of a 950 MWt nuclear power plant, based on the Westinghouse lead-cooled fast reactor, coupled with molten salt thermal storage as a method for flexible energy dispatch. We use the System Advisor Model to model the nuclear reactor thermal power input and power cycle operating modes. We combine this robust engineering model with a mixed-integer linear program model for optimized dispatch scheduling. We then simulate the coupled nuclear and thermal storage system under different market scenarios with varying price volatility. We find that the coupled plant outperforms the base plant under markets where energy price peaks fluctuate by a factor of two or more about the mean price. We show that a calculated power purchase agreement price for the plant improves by up to 10% when operating under California energy market conditions. Sensitivity analysis on the thermal storage cost shows that the optimal design remains unchanged even when doubling costs.

25 ENERGY STORAGE↗
NASA NTRS1993

Limiting factors for carbon based chemical double layer capacitors

The Chemical Double Layer (CDL) capacitor improves energy storage density dramatically when compared with conventional electrolytic capacitors. When compared to batteries, the CDL Capacitor is much less energy dense; however, the power density is orders of magnitude better. As a result, CDL-battery combinations present an interesting pulse power system with many potential applications. Due to the nature of the CDL it is inherently a low voltage device. The applications of the CDL can be tailored to auxiliary energy and burst mode storages which require fast charge/discharge cycles. Typical of the applications envisioned are power system backup, directed energy weapons concepts, electric automobiles, and electric actuators. In this paper, we will discuss some of the general characteristics of carbon-based CDL technology describing the structure, performance parameters, and methods of construction. Further, analytical and experimental results which define the state of the art are presented and described in terms of impact on applications.

Rose, M. Frank↗
NASA NTRS2004

Combined In-Plane and Through-the-Thickness Analysis for Failure Prediction of Bolted Composite Joints

Although two-dimensional methods provide accurate predictions of contact stresses and bolt load distribution in bolted composite joints with multiple bolts, they fail to capture the effect of thickness on the strength prediction. Typically, the plies close to the interface of laminates are expected to be the most highly loaded, due to bolt deformation, and they are usually the first to fail. This study presents an analysis method to account for the variation of stresses in the thickness direction by augmenting a two-dimensional analysis with a one-dimensional through the thickness analysis. The two-dimensional in-plane solution method based on the combined complex potential and variational formulation satisfies the equilibrium equations exactly, and satisfies the boundary conditions and constraints by minimizing the total potential. Under general loading conditions, this method addresses multiple bolt configurations without requiring symmetry conditions while accounting for the contact phenomenon and the interaction among the bolts explicitly. The through-the-thickness analysis is based on the model utilizing a beam on an elastic foundation. The bolt, represented as a short beam while accounting for bending and shear deformations, rests on springs, where the spring coefficients represent the resistance of the composite laminate to bolt deformation. The combined in-plane and through-the-thickness analysis produces the bolt/hole displacement in the thickness direction, as well as the stress state in each ply. The initial ply failure predicted by applying the average stress criterion is followed by a simple progressive failure. Application of the model is demonstrated by considering single- and double-lap joints of metal plates bolted to composite laminates.

Kradinov, V.↗
NASA NTRS2011

Manned NEO Mission EVA Challenges

The President has proposed to land astronauts on an asteroid by 2025. However, Manned NEO (Near Earth Objects) Missions will present a host of new and exciting problems that will need to be better defined and solved before such a mission is launched. Here I will focus on the challenges for conducting asteroidal EVAs. Specfically, crew locomotion, sampling, drilling, documentation, and instrument deployment issues arising from the micro gravity environments associated with NEOs. Therefore, novel methods and techniques will need to be developed and tested in order to achieve specific mission science objectives. Walking or driving on the surface will not be a realistic option due to the small sizes (10 s to 100 s of meters in diameter) and hence extremely low gravity of the present day known candidate NEOs. EVAs will have to be carried out with crew members either using a self propelled device (akin to the MMU and SAFER units used on Shuttle/ISS) and or tethers. When using tethers a grid system could be deployed which is anchored to the asteroid. These anchor points could be inserted by firing penetrators into the surface from the spacecraft while it is still at a safe standoff distance. These penetrators would pull double duty by being laden with scientific instrumentation to probe the subsurface. Dust and debris generated by sample collection and locomotion in a microgravity environment could also pose some problems that will require forethought.

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