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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Three-dimensional magnetic interactions in quasi-two-dimensional PdAs 2 O 6

Millimeter-sized PdAs 2 O 6 single crystals are grown using the vapor transport technique. The magnetic order at T N = 140 K is studied by measuring magnetic properties, specific heat, and neutron single crystal diffraction. The anisotropic magnetic susceptibility and a metamagnetic transition observed in magnetic fields above 20 kOe suggest that the magnetic moment lies in the ab plane, consistent with the magnetic structure determined by neutron single crystal diffraction. Below 140 K, Pd 2+ ions order ferromagnetically in the ab plane but antiferromagnetically along the crystallographic c axis. The ordered moment is refined to be 2.09(2) μ B /Pd 2+ using the fitted magnetic form factor of Pd 2+ . A weak λ-type anomaly around T N was observed in specific heat and the magnetic entropy change across T N is 1.72 J mol -1 K. This small entropy change and the temperature dependence of the magnetic susceptibility support the presence of short range correlations in a wide temperature range T N 2 O 6 suggests that the magnetic interactions in PdAs 2 O 6 are dominated by Pd-(O-$As\atop{As}$-O)-Pd super-superexchange and three dimensional despite the quasi-two-dimensional arrangement of magnetic ions. Finally, the comparison with NiAs 2 O 6 suggests that increasing covalency of isostructural compounds is an effective approach to design and to discover new materials with higher magnetic order temperatures in the localized regime.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Formation of low-dimensional crystalline nucleus region during insulin amyloidogenesis process

Highlights: Black-Right-Pointing-Pointer We observe lag-phase crystallization process in insulin. Black-Right-Pointing-Pointer The crystallization is a result of the formation of higher order oligomers. Black-Right-Pointing-Pointer The crystallization also changes the secondary structure of the protein. Black-Right-Pointing-Pointer The spectroscopic signature can be used for amyloid inhibitors assay. -- Abstract: Insulin, as other amyloid proteins, can form amyloid fibrils at certain conditions. The self-assembled aggregation process of insulin can result in a variety of conformations, starting from small oligomers, going through various types of protofibrils, and finishing with bundles of fibrils. One of the most common consensuses among the various self-assembly processes that are suggested in the literature is the formation of an early stage nucleus conformation. Here we present an additional insight for the self-assembly process of insulin. We show that at the early lag phase of the process (prior to fibril formation) the insulin monomers self-assemble into ordered nanostructures. The most notable feature of this early self-assembly process is the formation of nanocrystalline nucleus regions with a strongly bound electron-hole confinement, which also change the secondary structure of the protein. Each step in the self-assembly process is characterized by an optical spectroscopic signature, and possesses a narrow size distribution. By following the spectroscopic signature we can measure the potency of amyloid fibrils inhibitors already at the lag phase. We further demonstrate it by the use of epigallocatechin gallate, a known inhibitor for insulin fibrils. The findings can result in a spectroscopic-based application for the analysis of amyloid fibrils inhibitors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Cryo-EM of the pathogenic VCP variant R155P reveals long-range conformational changes in the D2 ATPase ring

Single amino acid mutations in valosin containing protein (VCP/p97), a highly conserved member of the ATPases associated with diverse cellular activities (AAA) family of ATPases has been linked to a severe degenerative disease affecting brain, muscle and bone tissue. Previous studies have demonstrated the role of VCP mutations in altering the ATPase activity of the D2 ring; however the structural consequences of these mutations remain unclear. In this study, we report the three-dimensional (3D) map of the pathogenic VCP variant, R155P, as revealed by single-particle Cryo-Electron Microscopy (EM) analysis at 14 Å resolution. We show that the N-terminal R155P mutation induces a large structural reorganisation of the D2 ATPase ring. Results from docking studies using crystal structure data of available wild-type VCP in the EM density maps indicate that the major difference is localized at the interface between two protomers within the D2 ring. Consistent with a conformational change, the VCP R155P variant shifted the isoelectric point of the protein and reduced its interaction with its well-characterized cofactor, nuclear protein localization-4 (Npl4). Together, our results demonstrate that a single amino acid substitution in the N-terminal domain can relay long-range conformational changes to the distal D2 ATPase ring. Our results provide the first structural clues of how VCP mutations may influence the activity and function of the D2 ATPase ring. - Highlights: • p97{sub R155P} and p97{sub A232E} decrease the ability of p97 to bind to its co-factor Npl4. • p97{sub R155P} has a different isoelectric point than that of p97{sub R95G}, p97{sub A232E} and p97{sub WT}. • Mutation R155P changes principally the conformation of the D2 ring. • Mutation R155P modifies the interface between two protomers within the D2 ring.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Viral Capsid Change upon Encapsulation of Double-Stranded DNA into an Infectious Hypodermal and Hematopoietic Necrosis Virus-like Particle

In this study, we aimed to encapsulate the sizable double-stranded DNA (dsDNA, 3.9 kbp) into a small-sized infectious hypodermal and hematopoietic necrosis virus-like particle (IHHNV-VLP; T = 1) and compared the changes in capsid structure between dsDNA-filled VLP and empty VLP. Based on our encapsulation protocol, IHHNV-VLP was able to load dsDNA at an efficiency of 30–40% (w/w) into its cavity. Structural analysis revealed two subclasses of IHHNV-VLP, so-called empty and dsDNA-filled VLPs. The three-dimensional (3D) structure of the empty VLP produced in E. coli was similar to that of the empty IHHNV-VLP produced in Sf9 insect cells. The size of the dsDNA-filled VLP was slightly bigger (50 Å) than its empty VLP counterpart; however, the capsid structure was drastically altered. The capsid was about 1.5-fold thicker due to the thickening of the capsid interior, presumably from DNA–capsid interaction evident from capsid protrusions or nodules on the interior surface. In addition, the morphological changes of the capsid exterior were particularly observed in the vicinity of the five-fold axes, where the counter-clockwise twisting of the “tripod” structure at the vertex of the five-fold channel was evident, resulting in a widening of the channel’s opening. Whether these capsid changes are similar to virion capsid maturation in the host cells remains to be investigated. Nevertheless, the ability of IHHNV-VLP to encapsulate the sizable dsDNA has opened up the opportunity to package a dsDNA vector that can insert exogenous genes and target susceptible shrimp cells in order to halt viral infection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Numerical fluid dynamics for FRG flow equations: Zero-dimensional QFTs as numerical test cases. I. The O ( N ) model

The functional renormalization group (FRG) approach is a powerful tool for studies of a large variety of systems, ranging from statistical physics over the theory of the strong interaction to gravity. The practical application of this approach relies on the derivation of so-called flow equations, which describe the change of the quantum effective action under the variation of a coarse-graining parameter. In the present work, we discuss in detail a novel approach to solve such flow equations. This approach relies on the fact that RG equations can be rewritten such that they exhibit similarities with the conservation laws of fluid dynamics. This observation can be exploited in different ways. First of all, we show that this allows to employ powerful numerical techniques developed in the context of fluid dynamics to solve RG equations. In particular, it allows us to reliably treat the emergence of nonanalytic behavior in the RG flow of the effective action as it is expected to occur in studies of, e.g., spontaneous symmetry breaking. Second, the analogy between RG equations and fluid dynamics offers the opportunity to gain novel insights into RG flows and their interpretation in general, including the irreversibility of RG flows. Further, we work out this connection in practice by applying it to zero-dimensional quantum-field theoretical models. The generalization to higher-dimensional models is also discussed. Our findings are expected to help improving future FRG studies of quantum field theories in higher dimensions both on a qualitative and quantitative level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Design and dynamic modeling of printed circuit heat exchangers for supercritical carbon dioxide Brayton power cycles

Due to the unique geometries and hydraulics of printed circuit heat exchangers and rapidly changing properties of supercritical carbon dioxide, the effective design and rating of printed circuit heat exchangers is an essential requirement for their use in supercritical carbon dioxide power cycles. In this study, one-dimensional design and dynamic models have been developed in Aspen Custom Modeler for printed circuit heat exchangers utilized in printed circuit heat exchangers Brayton power cycles. The design model is used to determine the optimal geometry parameters by minimizing the metal mass. The dynamic model is used to predict transient behavior and can be easily implemented into system-level models developed in Aspen Plus Dynamics for cycle performance evaluations. In these models, the heat transfer coefficient and friction factor are calculated using data reported by Heatric, a prominent printed circuit heat exchanger manufacturer. Both models are validated by comparing with the data from a small-scale exchanger used in the 100 kWe facility operated by the Naval Nuclear Laboratory, and then applied to design and simulate low- and high-temperature recuperators for a 10 MWe supercritical carbon dioxide indirect recompression closed Brayton cycle, which is of interest to the U.S. Department of Energy. The designs and dynamic responses of the printed circuit heat exchangers are compared with conventional shell-and-tube exchangers and microtube shell-and-tube exchangers for the same applications. Here, the simulation results indicate that the proposed printed circuit heat exchangers have fast dynamic responses due to their small metal masses and high heat transfer coefficients compared with the conventional shell-and-tube exchangers. Even though the metal masses of the designed PCHEs are slightly higher than those of the microtube shell-and-tube exchangers, the printed circuit heat exchangers are still promising candidates for heat recuperation because of their mature manufacturing procedures and abundant laboratory and industrial operating experience.

42 ENGINEERING↗
DOE OSTI2014

Fast conformational exchange between the sulfur-free and persulfide-bound rhodanese domain of E. coli YgaP

Highlights: • Three dimensional solution NMR structure of YgaP rhodanese domain. • Function validation of YgaP rhodanese domain to substrate Na{sub 2}S{sub 2}O{sub 3}. • Fast exchange between the intact and persulfide-intermediate rhodanese domain. - Abstract: Rhodanese domains are abundant structural modules that catalyze the transfer of a sulfur atom from thiolsulfates to cyanide via formation of a covalent persulfide intermediate that is bound to an essential conserved cysteine residue. In this study, the three-dimensional structure of the rhodanese domain of YgaP from Escherichia coli was determined using solution NMR. A typical rhodanese domain fold was observed, as expected from the high homology with the catalytic domain of other sulfur transferases. The initial sulfur-transfer step and formation of the rhodanese persulfide intermediate were monitored by addition of sodium thiosulfate using two-dimensional {sup 1}H–{sup 15}N correlation spectroscopy. Discrete sharp signals were observed upon substrate addition, indicting fast exchange between sulfur-free and persulfide-intermediate forms. Residues exhibiting pronounced chemical shift changes were mapped to the structure, and included both substrate binding and surrounding residues.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Numerical investigation of thermal runaway mitigation through a passive thermal management system

Prevention of thermal runaway and its propagation remains a technical barrier to the application of lithium-ion batteries. To mitigate thermal runaway in lithium-ion battery packs, heat sinks have been designed using various materials, such as phase-change materials or metal plates. In this study, aluminum plates were assembled into battery modules as heat sinks and the effect of plate thickness on thermal runaway mitigation was numerically investigated. A three-dimensional integrated multiphysics model was validated and calibrated with experimental data. It identified the mechanism and sequence of thermal runaway propagation in detail. Thermal mass and contact resistance are found to be the key design parameters for preventing thermal runaway propagation for the studied battery module configuration. In addition, this study provides further insights into the design of aluminum heat sinks for lithium-ion battery packs.

25 ENERGY STORAGE↗
DOE OSTI2022

Viscoelasticity-induced structure anisotropy in amorphous materials

Viscoelasticity-induced structural change in Zr 55 Cu 30 Ni 5 Al 10 metallic glass (Zr-MG) and amorphous selenium (a-Se) is investigated using synchrotron X-ray diffraction. By analyzing the two-dimensional diffraction pattern, two types of structural anisotropy with the feature of the residual elastic strain or heterogeneous intensity of diffraction rings are revealed. The origin of the structural anisotropy is attributed to the topological rearrangement in the Zr-MG and conformation rearrangement in the a-Se. In conclusion, our findings bring a structural identity to the phenomenological structureless deformation defect widely used in different amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Differentiable Hydrology Approach for Modeling With Time-Varying Parameters

In the analysis of observational data with mathematical models, it is often desirable to let one or more model parameters vary with time to account for changing environmental conditions or to offer more flexibility. A standard approach for dynamic models is to allow for the number of parameters to grow as a function of time, leading to a high-dimensional inference problem for long data records. We propose using Hamiltonian Monte Carlo, a gradient-based Markov chain Monte Carlo (MCMC) method, to perform Bayesian inference for time-varying parameters (TVP) in hydrology models. As derivatives of model error functions with regard to parameters are not available in closed form, we implemented the GR4J rainfall-runoff models in Theano/PyMC3, and Jax/NumPyro, allowing for the application of automatic differentiation techniques. A simulation experiment assessing the viability of these methods for recovering underlying temporal variation in parameters indicates that a discrete Gaussian random walk-based prior appears to be best suited across a range of scenarios while the continuous-time Gaussian process compares relatively poorly. In an analysis of 20 years of daily real-world streamflow records from the Model Parameter Estimation Experiment (MOPEX) hydrology data set with increasing data sparsity and at multiple temporal resolutions, we find that TVP inference with gradient-based MCMC is a flexible and reliable approach for analyzing hydrology models with dynamic parameter sets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

The physical phenomena accompanying the sub-nanosecond high-voltage pulsed discharge in nitrogen

Results of one-dimensional Particle-in-Cell numerical simulations of mechanism of sub-nanosecond high-voltage pulsed discharge in nitrogen are presented. It is shown that the decrease of the cathode-anode gap changes drastically both the discharge dynamics and mechanism of runaway electrons generation responsible for the discharge initiation. It is obtained that the virtual cathode exists only during tens of picoseconds for short gaps. The conditions when the virtual cathode is not formed are found. Also, the comparison between the experimental [Rybka et al., Tech. Phys. Lett. 38, 653 (2012)] and simulation results indicates the dominant role of the virtual cathode in termination of runaway electrons generation and on separate nature of emission sources from the cathode surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Confinement effects of magnetic field on two-dimensional hydrogen atom in plasmas

In this study, for the first time, the Schrödinger equation with more general exponential cosine screened Coulomb (MGECSC) potential is solved numerically in the presence and in the absence of an external magnetic field within two-dimensional formalism using the asymptotic iteration method. The MGECSC potential includes four different potential forms when considering different sets of the parameters in the potential. The plasma screening effects in the weak and strong magnetic field regimes as well as the confinement effects of magnetic field on the two-dimensional hydrogen atom in Debye and quantum plasmas are investigated by solving the corresponding equations. It is found that applying a uniform magnetic field on the hydrogen atom embedded in a plasma leads to change in the profile of the total interaction potential. Thus, confinement effects of magnetic field on hydrogen atom embedded in Debye and quantum plasmas modeled by a MGECSC potential lead to shift bound state energies. This effect would be important to isolate the plasma from the external environment in the experimental applications of plasma physics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Predict-first experimental analysis using automated and integrated magnetohydrodynamic modeling

An integrated-modeling workflow has been developed in this paper for the purpose of performing predict-first analysis of transient-stability experiments. Starting from an existing equilibrium reconstruction from a past experiment, the workflow couples together the EFIT Grad-Shafranov solver [L. Lao et al., Fusion Sci. Technol. 48, 968 (2005)], the EPED model for the pedestal structure [P. B. Snyder et al., Phys. Plasmas 16, 056118 (2009)], and the NEO drift-kinetic-equation solver [E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 54, 015015 (2012)] (for bootstrap current calculations) in order to generate equilibria with self-consistent pedestal structures as the plasma shape and various scalar parameters (e.g., normalized β, pedestal density, and edge safety factor [q 95 ]) are changed. These equilibria are then analyzed using automated M3D-C1 extended-magnetohydrodynamic modeling [S. C. Jardin et al., Comput. Sci. Discovery 5, 014002 (2012)] to compute the plasma response to three-dimensional magnetic perturbations. This workflow was created in conjunction with a DIII-D experiment examining the effect of triangularity on the 3D plasma response. Several versions of the workflow were developed, and the initial ones were used to help guide experimental planning (e.g., determining the plasma current necessary to maintain the constant edge safety factor in various shapes). Subsequent validation with the experimental results was then used to revise the workflow, ultimately resulting in the complete model presented here. We show that quantitative agreement was achieved between the M3D-C1 plasma response calculated for equilibria generated by the final workflow and equilibria reconstructed from experimental data. A comparison of results from earlier workflows is used to show the importance of properly matching certain experimental parameters in the generated equilibria, including the normalized β, pedestal density, and q 95 . On the other hand, the details of the pedestal current did not significantly impact the plasma response in these equilibria. A comparison to the experimentally measured plasma response shows mixed agreement, indicating that while the equilibria are predicted well, additional analysis tools may be needed. In conclusion, we note the implications that these results have for the success of future predict-first studies, particularly the need for scans of uncertain parameters and for close collaboration between experimentalists and theorists.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

DO COROTATING INTERACTION REGION ASSOCIATED SHOCKS SURVIVE WHEN THEY PROPAGATE INTO THE HELIOSHEATH?

During the solar minimum at the distance of 42-52 AU from the Sun, Voyager 2 observed recurrent sharp, shock-like increases in the solar wind speed that look very much like forward shocks (Lazarus et al.). The shocks were produced by corotating interaction regions (CIRs) that originated near the Sun. After the termination shock (TS) crossing in 2007, Voyager 2 entered the heliosheath and has been observing the plasma emanated during the recent solar minima. Measurements show high variable flow, but there were no shocks detected in the heliosheath. When CIR-driven shocks propagate to the outer heliosphere, their structure changes due to collision and merging processes of CIRs. In this Letter, we explore an effect of the merging of CIRs on the structure of CIR-associated shocks. We use a three-dimensional MHD model to study the outward propagation of the shocks with characteristics similar to those observed by Voyager 2 at {approx}45 AU (Lazarus et al. 1999). We show that due to merging of CIRs (1) reverse shocks disappear, (2) forward shocks become weaker due to interaction with rarefaction regions from preceding CIRs, and (3) forward shocks significantly weaken in the heliosheath. Merged CIRs produce compression regions in the heliosheath with small fluctuations of plasma parameters. Amplitudes of the fluctuations diminish as they propagate deeper in the sheath. We conclude that interaction of shocks and rarefaction regions could be one of the explanations, why shocks produced by CIRs are not observed in the heliosheath by Voyager 2 while they were frequently observed upstream the TS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Micropinch formation dynamics in X pinches

High temporal resolution x-ray streak camera studies of micropinch formation in Cu hybrid x pinches reveal key plasma conditions. Analysis of Ne-like Cu lines indicate an average electron temperature of about 200 eV and 4.5×10 28 m -3 electron density. Here, the spectra suggest that the electron temperature jumps to about 1 keV, inferred from the continuum and the postcontinuum line emission that includes Li-like Cu lines. There is no sign of a rapid temperature change or a substantial surge in radiation emission during the 200 ps precontinuum x-ray burst, suggesting that the radiative collapse process does not play a major role in micropinch formation. Two-dimensional extended Magnetohydrodynamic (MHD) simulations, coupled to a collisional-radiative spectral analysis code, suggest the significance of the rapid radial implosion of high-temperature, low-density plasma, the axial outflow, and the dynamic plasma pressure in micropinch formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Investigating PID Shunting in Polycrystalline CIGS Devices via Multi-Scale, Multi-Technique Characterization

We investigated potential-induced degradation (PID) in CuIn 1-x Ga x Se 2 (CIGS) mini-modules stressed in the laboratory. Small cores were removed from the modules and were subjected to analysis. We completed a proof-of-concept correlative study relating cathodoluminescence to sodium content via time-of-flight secondary-ion mass spectrometry imaging. By comparing one-dimensional depth profile results and three-dimensional tomography results on stressed and unstressed CIGS mini-modules, we can see that PID in CIGS results from sodium migration through absorber, most likely via grain boundaries. Potassium concentration distributions show little change when adding a voltage bias to a temperature and humidity stress. This suggests doping with other large alkali ions, such as cesium and rubidium, rather than sodium can increase the PID resistance of CIGS modules.

14 SOLAR ENERGY↗