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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Development of a CNS-permeable reactivator for nerve agent exposure: an iterative, multi-disciplinary approach

Nerve agents have experienced a resurgence in recent times with their use against civilian targets during the attacks in Syria (2012), the poisoning of Sergei and Yulia Skripal in the United Kingdom (2018) and Alexei Navalny in Russia (2020), strongly renewing the importance of antidote development against these lethal substances. The current standard treatment against their effects relies on the use of small molecule-based oximes that can efficiently restore acetylcholinesterase (AChE) activity. Despite their efficacy in reactivating AChE, the action of drugs like 2-pralidoxime (2-PAM) is primarily limited to the peripheral nervous system (PNS) and, thus, provides no significant protection to the central nervous system (CNS). This lack of action in the CNS stems from their ionic nature that, on one end makes them very powerful reactivators and on the other renders them ineffective at crossing the Blood Brain Barrier (BBB) to reach the CNS. In this report, we describe the use of an iterative approach composed of parallel chemical and in silico syntheses, computational modeling, and a battery of detailed in vitro and in vivo assays that resulted in the identification of a promising, novel CNS-permeable oxime reactivator. Additional experiments to determine acute and chronic toxicity are ongoing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Model-based iterative reconstruction with adaptive regularization for artifact reduction in electron tomography

Obtaining high-quality 3D reconstructions from electron tomography of crystalline particles embedded in lighter support elements is crucial for various material systems such as catalysts for fuel cell applications. However, significant challenges arise due to the limited tilt range, sparse and low signal-to-noise ratio of the measurements. In addition, small metal particles can cause strong streaking and shading artifacts in the 3D reconstructions when using conventional reconstruction algorithms due to the presence of Bragg diffraction and the large scattering cross-section difference between the materials of the particles and the background support regions. These artifacts lead to errors in the downstream characterization affecting extraction of critical features such as the size of the metal particles, their distribution and the volume of the lighter support regions. In this paper, we present a two-stage algorithm based on metal artifact reduction, utilizing model-based iterative reconstruction methods with adaptive adjustment of regularization parameters. Our approach yields high-quality 3D reconstructions compared to traditional algorithms, accurately capturing both the metal particles as well as the background support. We demonstrate the effectiveness of our algorithm through simulated and experimental bright-field electron tomography data, showing significant improvements in reconstruction quality compared to traditional methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Iterative map-making with two-level preconditioning for polarized cosmic microwave background data sets: A worked example for ground-based experiments

Context. An estimation of the sky signal from streams of time ordered data (TOD) acquired by the cosmic microwave background (CMB) experiments is one of the most important steps in the context of CMB data analysis referred to as the map-making problem. The continuously growing CMB data sets render the CMB map-making problem progressively more challenging in terms of computational cost and memory in particular in the context of ground-based experiments with their operational limitations as well as the presence of contaminants. Aims. We study a recently proposed, novel class of the Preconditioned Conjugate Gradient (PCG) solvers which invoke two-level preconditioners in the context of the ground-based CMB experiments. We compare them against the PCG solvers commonly used in the map-making context considering their precision and time-to-solution. Methods. We compare these new methods on realistic, simulated data sets reflecting the characteristics of current and forthcoming CMB ground-based experiments. We develop a divide-and-conquer implementation of the approach where each processor performs a sequential map-making for a subset of the TOD. Results. We find that considering the map level residuals, the new class of solvers permits us to achieve a tolerance that is better than the standard approach by up to three orders of magnitude, where the residual level often saturates before convergence is reached. This often corresponds to an important improvement in the precision of the recovered power spectra in particular on the largest angular scales. The new method also typically requires fewer iterations to reach a required precision and therefore shorter run times are required for a single map-making solution. However, the construction of an appropriate two-level preconditioner can be as costly as a single standard map-making run. Nevertheless, if the same problem needs to be solved multiple times, for example, as in Monte Carlo simulations, this cost is incurred only once, and the method should be competitive, not only as far as its precision is concerned but also its performance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Application of ECH to the study of transport in ITER baseline scenario-like discharges in DIII-D

Recent DIII-D experiments in the ITER Baseline Scenario (IBS) have shown strong increases in fluctuations and correlated reduction of confinement associated with entering the electron-heating-dominated regime with strong electron cyclotron heating (ECH). The addition of 3.2 MW of 110 GHz EC power deposited at ρ~0.42 to IBS discharges with ~3 MW of neutral beam injection causes large increases in low-k and medium-k turbulent density fluctuations observed with Doppler backscatter (DBS), beam emission spectroscopy (BES) and phase-contrast imaging (PCI) diagnostics, correlated with decreases in the energy, particle, and momentum confinement times. Power balance calculations show the electron heat diffusivity χ e increases significantly in the mid-radius region 0.4<ρ<0.8, which is roughly the same region where the DBS and BES diagnostics show the increases in turbulent density fluctuations. Confinement of angular momentum is also reduced during ECH. Studies with the TGYRO transport solver show that the model of turbulent transport embodied in the TGLF code quantitatively reproduces the measured transport in both the neutral beam (NB)-only and in the NB plus EC cases. A simple model of the decrease in toroidal rotation with EC power is set forth, which exhibits a bifurcation in the rotational state of the discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Status of the design of the ITER ECE diagnostic

In this study, the baseline design for the ITER electron cyclotron emission (ECE) diagnostic has entered the detailed preliminary design phase. Two plasma views are planned, a radial view and an oblique view that is sensitive to distortions in the electron momentum distribution near the average thermal momentum. Both views provide high spatial resolution electron temperature profiles when the momentum distribution remains Maxwellian. The ECE diagnostic system consists of the front-end optics, including two 1000 K calibration sources, in equatorial port plug EP9, the 70-1000 GHz transmission system from the front-end to the diagnostics hall, and the ECE instrumentation in the diagnostics hall. The baseline ECE instrumentation will include two Michelson interferometers that can simultaneously measure ordinary and extraordinary mode ECE from 70 to 1000 GHz, and two heterodyne radiometer systems, covering 122-230 GHz and 244-355 GHz. Significant design challenges include 1) developing highly-reliable 1000 K calibration sources and the associated shutters/mirrors, 2) providing compliant couplings between the front-end optics and the polarization splitter box that accommodate displacements of the vacuum vessel during plasma operations and bake out, 3) protecting components from damage due to stray ECH radiation and other intense millimeter wave emission and 4) providing the low-loss broadband transmission system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

EC power management in ITER for NTM control: the path from the commissioning phase to demonstration discharges

Time dependent simulations that evolve consistently the magnetic equilibrium and plasma pressure profiles and the width and frequency rotation of magnetic islands under the effect of the Electron Cyclotron feedback system are used to assess whether the control of NTMs on ITER is compatible with other simulataneous functionalities of the EC system, like core heating and current profile tailoring, or sawtooth control. Furthermore, results indicate that the power needs for control can be reduced if the EC power is reserved and if pre-emptive control is used as opposed to an active search for an already developed island.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion

In this work, an extension is proposed to the standard iterative Boltzmann inversion (IBI) method used to derive coarse-grained potentials. It is shown that the inclusion of target data from multiple states yields a less state-dependent potential, and is thus better suited to simulate systems over a range of thermodynamic states than the standard IBI method. The inclusion of target data from multiple states forces the algorithm to sample regions of potential phase space that match the radial distribution function at multiple state points, thus producing a derived potential that is more representative of the underlying interactions. It is shown that the algorithm is able to converge to the true potential for a system where the underlying potential is known. It is also shown that potentials derived via the proposed method better predict the behavior of n-alkane chains than those derived via the standard IBI method. Additionally, through the examination of alkane monolayers, it is shown that the relative weight given to each state in the fitting procedure can impact bulk system properties, allowing the potentials to be further tuned in order to match the properties of reference atomistic and/or experimental systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Self-consistent iteration procedure in analyzing reflectivity and spectroscopic ellipsometry data of multilayered materials and their interfaces

For multilayered materials, reflectivity depends on the complex dielectric function of all the constituent layers, and a detailed analysis is required to separate them. Furthermore, for some cases, new quantum states can occur at the interface which may change the optical properties of the material. In this paper, we discuss various aspects of such analysis, and present a self-consistent iteration procedure, a versatile method to extract and separate the complex dielectric function of each individual layer of a multilayered system. As a case study, we apply this method to LaAlO{sub 3}/SrTiO{sub 3} heterostructure in which we are able to separate the effects of the interface from the LaAlO{sub 3} film and the SrTiO{sub 3} substrate. Our method can be applied to other complex multilayered systems with various numbers of layers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Development of Acoustic Model-Based Iterative Reconstruction Technique for Thick-Concrete Imaging

Ultrasound signals have been used extensively for non-destructive evaluation (NDE). However, typical reconstruction techniques, such as the synthetic aperture focusing technique (SAFT), are limited to quasi-homogenous thin media. New ultrasonic systems and reconstruction algorithms are in need for one-sided NDE of non-homogenous thick objects. An application example space is imaging of reinforced concrete structures for commercial nuclear power plants (NPPs). These structures provide important foundation, support, shielding, and containment functions. Identification and management of aging and degradation of concrete structures is fundamental to the proposed long-term operation of NPPs. Another example is geothermal and oil/gas production wells. These multi-layered structures are composed of steel, cement, and several types of soil and rocks. Ultrasound systems with greater penetration range and image quality will allow for better monitoring of the well's health and prediction of high-pressure hydraulic fracturing of the rock. These application challenges need to be addressed with an integrated imaging approach, where the application, hardware, and reconstruction software are highly integrated and optimized. Therefore, we are developing an ultrasonic system with Model-Based Iterative Reconstruction (MBIR) as the image reconstruction backbone. As the first implementation of MBIR for ultrasonic signals, this paper document the first implementation of the algorithm and show reconstruction results for synthetically generated data.

concrete NDE↗
DOE OSTI2017

Progress Implementing a Model-Based Iterative Reconstruction Algorithm for Ultrasound Imaging of Thick Concrete

All commercial nuclear power plants (NPPs) in the United States contain concrete structures. These structures provide important foundation, support, shielding, and containment functions. Identification and management of aging and the degradation of concrete structures is fundamental to the proposed long-term operation of NPPs. Concrete structures in NPPs are often inaccessible and contain large volumes of massively thick concrete. While acoustic imaging using the synthetic aperture focusing technique (SAFT) works adequately well for thin specimens of concrete such as concrete transportation structures, enhancements are needed for heavily reinforced, thick concrete. We argue that image reconstruction quality for acoustic imaging in thick concrete could be improved with Model-Based Iterative Reconstruction (MBIR) techniques. MBIR works by designing a probabilistic model for the measurements (forward model) and a probabilistic model for the object (prior model). Both models are used to formulate an objective function (cost function). The final step in MBIR is to optimize the cost function. Previously, we have demonstrated a first implementation of MBIR for an ultrasonic transducer array system. The original forward model has been upgraded to account for direct arrival signal. Updates to the forward model will be documented and the new algorithm will be assessed with synthetic and empirical samples.

concrete NDE↗
DOE OSTI2017

An iterative forward analysis technique to determine the equation of state of dynamically compressed materials

Here, we developed an iterative forward analysis (IFA) technique with the ability to use hydrocode simulations as a fitting function for analysis of dynamic compression experiments. The IFA method optimizes over parameterized quantities in the hydrocode simulations, breaking the degeneracy of contributions to the measured material response. Velocity profiles from synthetic data generated using a hydrocode simulation are analyzed as a first-order validation of the technique. We also analyze multiple magnetically driven ramp compression experiments on copper and compare with more conventional techniques. Excellent agreement is obtained in both cases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

A structural coarse-grained model for clays using simple iterative Boltzmann inversion

Cesium-137 is a crucial byproduct of nuclear energy generation and is environmentally threatening due to its long half-life and affinity for naturally occurring micaceous clays. Current experimental observations of illite and phlogopite mica indicate that Cs+ is capable of exchanging with K+ bound in the anhydrous interlayers of layered silicates, forming sharp exchange fronts, leading to interstratification of Cs- and K-illite. We introduce here a coarse-grained (CG) model of the anhydrous illite interlayer developed using iterative Boltzmann inversion that qualitatively and quantitatively reproduces features of a previously proposed feedback mechanism of ion exchange. The CG model represents a 70-fold speedup over all-atom models of clay systems and predicts interlayer expansion for K-illite near ion exchange fronts. Contrary to the longstanding theory that ion exchange in a neighboring layer increases the binding of K in lattice counterion sites leading to interstratification, we find that the presence of neighboring exchanged layers leads to short-range structural relaxations that increase basal spacing and decrease cohesion of the neighboring K-illite layers. We also provide evidence that the formation of alternating Cs- and K-illite interlayers (i.e., ordered interstratification) is both thermodynamically and mechanically favorable compared to exchange in adjacent interlayers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Anisotropic modeling and joint-MAP stitching for improved ultrasound model-based iterative reconstruction of large and thick specimens

One-sided non-destructive evaluation (NDE) is widely used to inspect materials, such as concrete structures in nuclear power plants (NPP). A widely used method for one-sided NDE is the synthetic aperture focusing technique (SAFT). The SAFT algorithm produces reasonable results when inspecting simple structures. However, for complex structures, such as heavily reinforced thick concrete structures, SAFT results in artifacts and hence there is a need for a more sophisticated inversion technique. Model-based iterative reconstruction (MBIR) algorithms, which are typically equivalent to regularized inversion techniques, offer a powerful framework to incorporate complex models for the physics, detector miscalibrations and the materials being imaged to obtain high quality reconstructions. Previously, we have proposed an ultrasonic MBIR method that signifcantly improves reconstruction quality compared to SAFT. However, the method made some simplifying assumptions on the propagation model and did not disucss ways to handle data that is obtained by raster scanning a system over a surface to inspect large regions. In this paper, we propose a novel MBIR algorithm that incorporates an anisotropic forward model and allows for the joint processing of data obtained from a system that raster scans a large surface. We demonstrate that the new MBIR method can produce dramatic improvements in reconstruction quality compared to SAFT and suppresses articfacts compared to the perviously presented MBIR approach.

Almansouri, Hani↗
DOE OSTI2018

Tests of a full-scale ITER toroidal interferometer and polarimeter (TIP) prototype on the DIII-D tokamak (invited)

A full-scale ITER toroidal interferometer and polarimeter (TIP) prototype, including an active feedback alignment system, has been installed and tested on the DIII-D tokamak. In the TIP prototype, a two-color interferometry measurement of line-integrated density is carried out at 10.59 μm and 5.22 μm using a CO 2 and quantum cascade laser, respectively, while a separate polarimetry measurement of the plasma-induced Faraday effect is made at 10.59 μm. The TIP prototype is equipped with a piezo tip/tilt stage active feedback alignment system that minimizes noise in the measurement and keeps the diagnostic aligned throughout DIII-D discharges. The measured phase resolution for the polarimeter and interferometer is 0.05° (100 Hz bandwidth) and 1.9° (1 kHz bandwidth), respectively. Here, the corresponding line-integrated density resolution for the vibration-compensated interferometer is δnL = 1.5 × 10 18 m -2 , and the magnetic field-weighted line-integrated density from the polarimeter is δnBL = 1.5 × 10 19 Tm -2 . Both interferometer and polarimeter measurements during DIII-D discharges compare well with the expectations based on calculations using Thomson scattering measured density profiles and magnetic equilibrium reconstructions. Additionally, larger bandwidth interferometer measurements show that the diagnostic is a sensitive monitor of core density fluctuations with demonstrated measurements of Alfvén eigenmodes and tearing modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

First results from the implementation of the ITER diagnostic residual gas analyzer prototype at Wendelstein 7-X

Fusion reactors and long pulse fusion experiments heavily depend on a continuous fuel cycle, which requires detailed monitoring of exhaust gases. We have used a diagnostic residual gas analyzer (DRGA) built as a prototype for ITER and integrated it on the most advanced stellarator fusion experiment, Wendelstein 7-X (W7-X). The DRGA was equipped with a sampling tube and assessed for gas time of flight sample response, effects of magnetic field on gas detection and practical aspects of use in a state of the art fusion environment. The setup was successfully commissioned and operated and was used to observe the gas composition of W7-X exhaust gases. The measured time of flight gas response was found to be in the order of a second for a 7 m sample tube. High values of magnetic field were found to affect the partial pressure readings of the DRGA and suggest that additional shielding is necessary in future experimental campaigns.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations

This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing on the driven similarity renormalization group (DSRG). Starting from the least approximate method—the linearized DSRG truncated to one-, two-, and three-body operators [LDSRG(3)]—we develop several approximate LDSRG(3) models with reduced computational cost. Through a perturbative analysis, we motivate a family of iterative LDSRG(3)-n and -n' (n = 1, 2, 3, 4) methods that contain a subset of the LDSRG(3) diagrams. Among these variants, the LDSRG(3)-2 scheme has the same computational complexity of coupled cluster theory with singles, doubles, and triples (CCSDT), but it outperforms CCSDT in the accuracy of the predicted correlation energies. We also propose and implement two perturbative triples corrections based on the linearized DSRG truncated to one- and two-body operators augmented with recursive semi-quadratic commutators [qDSRG(2)]. Overall, the resulting qDSRG(2)+(T) approach matches the accuracy of the “gold-standard” coupled cluster theory with singles, doubles, and perturbative triples model on the energetics of twenty-eight closed-shell atoms and small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Resistive contributions to the stability of DIII-D ITER baseline demonstration discharges

Here, measurements of the plasma response to applied n = 1 perturbations from DIII-D ITER baseline scenario (IBS) demonstration discharges exhibit increasing amplitude prior to disruption inducing mode locking events. Simulations reveal that changes in ideal and resistive stability impact the response in the DIII-D IBS regime, well below the pressure limit of the external kink mode. The dependencies of the response measurements on the plasma normalized internal inductance ℓ i and beta β N are qualitatively consistent with ideal MHD, although in most cases the amplitude of the measurements exceeds predictions, indicating that the experimental discharges are less stable than expected. Resistive MHD simulations of the response show improved compatibility with the measurements, and the closest agreement is obtained by including the experimental plasma rotation in the simulations. Although the input neutral beam torque is near zero, the simulations show that the corresponding level of rotation can lead to nearly complete screening of the pitch-resonant field component at the q = 2 surface. However, the simulation results exhibit a significant weakening of this screening effect at the lowest rotation levels in the data set, concurrent with predictions of elevated response amplitudes that are consistent with measurements. These comparisons with DIII-D data provide a qualitative validation of a linear, resistive MHD response model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Performance demonstration of vacuum microwave components critical for the operation of the ITER low-field side reflectometer

Final design studies in preparation for manufacturing have been performed for functional components of the vacuum portion of the ITER Low-Field Side Reflectometer (LFSR). These components consist of an antenna array, electron cyclotron heating (ECH) protection mirrors, phase calibration mirrors, and vacuum windows. Evaluation of these components was conducted at the LFSR test facility and DIII-D. The antenna array consists of six corrugated-waveguide antennas for simultaneous profile, fluctuation, and Doppler measurements. A diffraction grating, incorporated into the plasma-facing miter bend, provides protection of sensitive components from stray ECH at 170 GHz. For in situ phase calibration of the LFSR profile reflectometer, an embossed mirror is incorporated into the adjacent miter bend. Measurements of the radiated beam profile indicate that these components have a small, acceptable effect on mode conversion and beam quality. Baseline transmission characteristics of the dual-disk vacuum window are obtained and are used to guide ongoing developments. Preliminary simulations indicate that a surface-relief structure on the window surfaces can greatly improve transmission. The workability of real-time phase measurements was demonstrated on the DIII-D profile reflectometer. The new automated real-time analysis agrees well with the standard post-processing routine.

47 OTHER INSTRUMENTATION↗