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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Multicenter transition-metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information-processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to characterize their magnetic behavior, and in particular, the isotropic magnetic exchange coupling, J, between its magnetic centers. Due to the large size of typical MCTMs, density functional theory is the only practical electronic structure method for evaluating the J coupling. Here, we assess the accuracy of different density functional approximations for predicting the magnetic couplings of eight dinuclear transition-metal complexes, including five dimanganese, two dicopper, and one divanadium with known reliable experimental J couplings spanning from ferromagnetic to strong antiferromagnetic. The density functionals considered include global hybrid functionals which mix semilocal density functional approximations and exact exchange with a fixed admixing parameter, six local hybrid functionals where the admixing parameters are extended to be spatially dependent, the SCAN and r 2 SCAN meta-generalized gradient approximations (GGAs), and two widely used GGAs. We found that global hybrids tested in this work have a tendency to over-correct the error in magnetic coupling parameters from the Perdew–Burke–Ernzerhof (PBE) GGA as seen for manganese complexes. The performance of local hybrid density functionals shows no improvement in terms of bias and is scattered without a clear trend, suggesting that more efforts are needed for the extension from global to local hybrid density functionals for this particular property. The SCAN and r 2 SCAN meta-GGAs are found to perform as well as benchmark global hybrids on most tested complexes. We further analyze the charge density redistribution of meta-GGAs as well as global and local hybrid density functionals with respect to that of PBE, in connection to the self-interaction error or delocalization error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Mechanism of mismatch recognition revealed by human MutS[beta] bound to unpaired DNA loops

DNA mismatch repair corrects replication errors, thus reducing mutation rates and microsatellite instability. Genetic defects in this pathway cause Lynch syndrome and various cancers in humans. Binding of a mispaired or unpaired base by bacterial MutS and eukaryotic MutS{alpha} is well characterized. We report here crystal structures of human MutS{beta} in complex with DNA containing insertion-deletion loops (IDL) of two, three, four or six unpaired nucleotides. In contrast to eukaryotic MutS{alpha} and bacterial MutS, which bind the base of a mismatched nucleotide, MutS{beta} binds three phosphates in an IDL. DNA is severely bent at the IDL; unpaired bases are flipped out into the major groove and partially exposed to solvent. A normal downstream base pair can become unpaired; a single unpaired base can thereby be converted to an IDL of two nucleotides and recognized by MutS{beta}. The C-terminal dimerization domains form an integral part of the MutS structure and coordinate asymmetrical ATP hydrolysis by Msh2 and Msh3 with mismatch binding to signal for repair.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

The many-body expansion for aqueous systems revisited: III. Hofmeister ion – water interactions

We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing anions and cations at the two opposite ends of the Hofmeister series, viz. the kosmotropes Ca2+, SO42- and chaotropes NH4+ and ClO4- with 9 water molecules to quantify the how these ions in altering the interaction between the water molecules in their immediate surrounding. The current results are contrasted to the ones reported earlier for water clusters as well as for alkali metal and halide ion aqueous clusters of the same size, which lie in the middle of the Hofmeister series. Through this analysis, noteworthy differences between the MBE of kosmotropes and chaotropes were identified. The MBE of kosmotropes is dominated by ion-water interactions that extends beyond the 4-body term, the point at which the MBE of pure water converges. The percentage contribution of the 2- B to the total cluster binding energy is noticeably larger. The disruption due to the dominant ion results in weak, unfavorable water-water interactions. The MBE for chaotropes, on the other hand, was found to converge more quickly as it more closely resembles that of pure water clusters. Chaotropes exhibit weaker overall binding energies and ion-water interactions with more favorable water-water interactions, somewhat recovering the pattern of the 2-4 body terms exemplified by pure water clusters. More importantly, both kosmotropic and chaotropic ions exhibit an anticorrelation between the 2-B ion-water (I-W) and water-water (W-W) interactions as well as between the 3-B (I-W-W) and (I-W) interactions. The consideration of two different structural arrangements (ion inside and outside of a water cluster) suggests that fully solvated (ion inside) chaotropes disrupt the hydrogen bonding network in a similar manner as partially solvated (ion outside) kosmotropes and offer useful insights into the modeling requirements of bulk vs. an interface. Finally, the 2-B contribution to the total Basis Set Superposition Error (BSSE) correction for the kosmotropic and chaotropic ions follows the previously reported erf profile vs. intermolecular distance. When scaled for the corresponding dimer energies and distances, a single profile fits the current results together with all previously reported ones for the pure water and halide water clusters.

Herman, Kristina M.↗
DOE OSTI2014

Ideal solar cell equation in the presence of photon recycling

Previous derivations of the ideal solar cell equation based on Shockley's p-n junction diode theory implicitly assume negligible effects of photon recycling. This paper derives the equation in the presence of photon recycling that modifies the values of dark saturation and light-generated currents, using an approach applicable to arbitrary three-dimensional geometries with arbitrary doping profile and variable band gap. The work also corrects an error in previous work and proves the validity of the reciprocity theorem for charge collection in such a more general case with the previously neglected junction depletion region included.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Erratum: “Multi-point, high-speed passive ion velocity distribution diagnostic on the Pegasus Toroidal Experiment” [Rev. Sci. Instrum. 83, 10D516 (2012)]

This article corrects an error in M.G. Burke et al., 'Multi-point, high-speed passive ion velocity distribution diagnostic on the Pegasus Toroidal Experiment,' Rev. Sci. Instrum. 83, 10D516 (2012) pertaining to ion temperature. The conclusions of this paper are not altered by the revised ion temperature measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Conceptual design of extended magnetic probe set to improve 3D field detection in NSTX-U

Adding toroidal arrays of magnetic probes at the top and bottom of NSTX-U would improve both the detection of the multimodal plasma response to applied magnetic perturbations and the identification of the poloidal structure of unstable plasma modes, as well as contribute to the validation of MHD models, improve the understanding of the plasma response to external fields, and improve the error field correction. In this paper, the linear MHD code MARS-F/K has been used to identify poloidal locations that would improve the capability to measure stationary or near-stationary 3D fields that may result from the plasma response to external sources of non-axisymmetric fields. The study highlighted 6 poloidal positions where new arrays of both poloidal and radial magnetic field sensors would improve the poloidal resolution. Here, the proposed set of new arrays combined with the present ones is shown to be capable of measuring the poloidal structure of perturbations with n ≤ 6 and of detecting the multimodal plasma response. Assessment of the trade-off in the poloidal length of the probes leads to an ideal length between 10 cm and 30 cm. A method to configure the probes of a toroidal array based on the singular value decomposition condition number is proposed, and an ideal solution and a low-cost one are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A unified thermionic and thermionic-field emission (TE–TFE) model for ideal Schottky reverse-bias leakage current

We present a unified thermionic emission (TE) and thermionic-field emission (TFE) model for the ideal reverse-bias leakage current in Schottky junctions. The unified TE–TFE analytical model advances upon previous analytical TFE models by Murphy–Good and Padovani–Stratton, which are the two most widely adopted models by the community, in two major aspects: (i) the applicability of the TFE expression therein is extended to near-zero surface electric fields by an error-function correction, allowing for the calculation of the total current by a nontrivial sum of TE (over-the-barrier current) and TFE (below-the-barrier current) contributions; therefore, an accurate description of the TE-to-TFE transition region is captured analytically for the first time; (ii) image-force lowering is considered with much-simpler correction terms. Comparisons with the reference numerical model show that the unified TE–TFE model has excellent accuracy, as well as a 10 000× reduction in computation time. The unified model is further tested against experimental data from Schottky barrier diodes based on Si, 4H-SiC, GaN, and β-Ga 2 O 3 , revealing accurate extractions of barrier heights and correct descriptions of the ideal reverse leakage characteristics. With the extended applicable range, improved accuracy, and computational efficiency, the unified TE–TFE model is highly valuable for the design and analysis of devices based on Schottky junctions, as well as for potential integration in technology computer-aided design (TCAD) tools.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A magnetic diagnostic suite for the Pegasus-III experiment

Pegasus-III is an ultralow aspect ratio spherical tokamak providing a dedicated US experiment for comparative solenoid-free startup studies. A new magnetic diagnostic suite for equilibrium and low frequency (<200 kHz) magnetohydrodynamic mode analysis has been installed. These new diagnostics address the significant challenges of measuring magnetic field in a high noise environment with the majority constrained to fit in an 8 mm diagnostic gap on the high field side. Electrostatic switching noise generated by the 16 independent current feedback-controlled power supplies produces dV cm /dt ~ 1 kV/μs and volt level common mode noise on the magnetics. Immunity to this switching noise is accomplished through differential signal runs and signal processing, along with end-to-end electromagnetic interference shielding. The magnetic measurements are simultaneously digitized at 1 MHz and conditioned by precision 8 pole Butterworth filters with a corner frequency of 200 kHz to prevent aliasing down to the 16-bit level over the full passband. Ex-vessel calibrations of the B p coils were completed with a typical uncertainty of <0.5%. Stray toroidal field pickup from coil misalignment or positioning errors is corrected using a physics-based model. Comparisons of the corrected measurements to modeling agree to within 1.3% on average. This is within the 1.5% measurement uncertainty that a sensitivity analysis determined is needed for accurate fast boundary and equilibrium reconstruction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

IS QUASAR OPTICAL VARIABILITY A DAMPED RANDOM WALK?

The damped random walk (DRW) model is increasingly used to model the variability in quasar optical light curves, but it is still uncertain whether the DRW model provides an adequate description of quasar optical variability across all timescales. Using a sample of OGLE quasar light curves, we consider four modifications to the DRW model by introducing additional parameters into the covariance function to search for deviations from the DRW model on both short and long timescales. We find good agreement with the DRW model on timescales that are well sampled by the data (from a month to a few years), possibly with some intrinsic scatter in the additional parameters, but this conclusion depends on the statistical test employed and is sensitive to whether the estimates of the photometric errors are correct to within {approx}10%. On very short timescales (below a few months), we see some evidence of the existence of a cutoff below which the correlation is stronger than the DRW model, echoing the recent finding of Mushotzky et al. using quasar light curves from Kepler. On very long timescales (>a few years), the light curves do not constrain models well, but are consistent with the DRW model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

IMPROVED THEORETICAL PREDICTIONS OF MICROLENSING RATES FOR THE DETECTION OF PRIMORDIAL BLACK HOLE DARK MATTER

Primordial black holes (PBHs) remain a dark matter (DM) candidate of the Standard Model of Particle Physics. Previously, we proposed a new method of constraining the remaining PBH DM mass range using microlensing of stars monitored by NASA's Kepler mission. We improve this analysis using a more accurate treatment of the population of the Kepler source stars, their variability, and limb darkening. We extend the theoretically detectable PBH DM mass range down to 2 Multiplication-Sign 10{sup -10} M{sub Sun }, two orders of magnitude below current limits and one-third order of magnitude below our previous estimate. We address how to extract the DM properties, such as mass and spatial distribution, if PBH microlensing events were detected. We correct an error in a well-known finite-source limb-darkening microlensing formula and also examine the effects of varying the light curve cadence on PBH DM detectability. We also introduce an approximation for estimating the predicted rate of detection per star as a function of the star's properties, thus allowing for selection of source stars in future missions, and extend our analysis to planned surveys, such as the Wide-Field Infrared Survey Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

DIII-D research to address key challenges for ITER and fusion energy

DIII-D has made significant advances in the scientific basis for fusion energy. The physics mechanism of resonant magnetic perturbation (RMP) edge localized mode (ELM) suppression is revealed as field penetration at the pedestal top, and reduced coil set operation was demonstrated. Disruption runaway electrons were effectively quenched by shattered pellets; runaway dissipation is explained by pitch angle scattering. Modest thermal quench radiation asymmetries are well described NIMROD modeling. With good pedestal regulation and error field correction, low torque ITER baselines have been demonstrated and shown to be compatible with an ITER test blanket module simulator. However performance and long wavelength turbulence degrade as low rotation and electron heating are approached. The alternative QH mode scenario is shown to be compatible with high Greenwald density fraction, with an edge harmonic oscillation demonstrating good impurity flushing. Discharge optimization guided by the EPED model has discovered a new super H-mode with doubled pedestal height. Lithium injection also led to wider, higher pedestals. On the path to steady state, 1 MA has been sustained fully non inductively with β N = 4 and RMP ELM suppression, while a peaked current profile scenario provides attractive options for ITER and a β N = 5 future reactor. Energetic particle transport is found to exhibit a critical gradient behavior. Scenarios are shown to be compatible with radiative and snowflake diverter techniques. Physics studies reveal that the transition to H mode is locked in by a rise in ion diamagnetic flows. Intrinsic rotation in the plasma edge is demonstrated to arise from kinetic losses. New 3D magnetic sensors validate linear ideal MHD, but identify issues in nonlinear simulations. Detachment, characterized in 2D with sub-eV resolution, reveals a radiation shortfall in simulations. As a result, future facility development targets burning plasma physics with torque free electron heating, the path to steady state with increased off axis currents, and a new divertor solution for fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Dependence of neoclassical toroidal viscosity on the poloidal spectrum of applied nonaxisymmetric fields

This paper presents a single mode model that accurately predicts the coupling of applied nonaxisymmetric fields to the plasma response that induces neoclassical toroidal viscosity (NTV) torque in DIII-D H-mode plasmas. The torque is measured and modeled to have a sinusoidal dependence on the relative phase of multiple nonaxisymmetric field sources, including a minimum in which large amounts of nonaxisymmetric drive is decoupled from the NTV torque. This corresponds to the coupling and decoupling of the applied field to a NTV-driving mode spectrum. Modeling using the perturbed equilibrium nonambipolar transport (PENT) code confirms an effective single mode coupling between the applied field and the resultant torque, despite its inherent nonlinearity. Lastly, the coupling to the NTV mode is shown to have a similar dependence on the relative phasing as that of the IPEC dominant mode, providing a physical basis for the efficacy of this linear metric in predicting error field correction optima in NTV dominated regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

SYSTEMATIC EFFECTS IN POLARIZING FOURIER TRANSFORM SPECTROMETERS FOR COSMIC MICROWAVE BACKGROUND OBSERVATIONS

The detection of the primordial B-mode polarization signal of the cosmic microwave background (CMB) would provide evidence for inflation. Yet as has become increasingly clear, the detection of a such a faint signal requires an instrument with both wide frequency coverage to reject foregrounds and excellent control over instrumental systematic effects. Using a polarizing Fourier transform spectrometer (FTS) for CMB observations meets both of these requirements. In this work, we present an analysis of instrumental systematic effects in polarizing FTSs, using the Primordial Inflation Explorer (PIXIE) as a worked example. We analytically solve for the most important systematic effects inherent to the FTS—emissive optical components, misaligned optical components, sampling and phase errors, and spin synchronous effects—and demonstrate that residual systematic error terms after corrections will all be at the sub-nK level, well below the predicted 100 nK B-mode signal.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Numerical optimization of three-dimensional coils for NSTX-U

A tool for the calculation of optimal three-dimensional (3D) perturbative magnetic fields in tokamaks has been developed. The IPECOPT code builds upon the stellarator optimization code STELLOPT to allow for optimization of linear ideal magnetohydrodynamic perturbed equilibrium (IPEC). This tool has been applied to NSTX-U equilibria, addressing which fields are the most effective at driving NTV torques. The NTV torque calculation is performed by the PENT code. Optimization of the normal field spectrum shows that fields with n = 1 character can drive a large core torque. It is also shown that fields with n = 3 features are capable of driving edge torque and some core torque. Coil current optimization (using the planned in-vessel and existing RWM coils) on NSTX-U suggest the planned coils set is adequate for core and edge torque control. In conclusion, comparison between error field correction experiments on DIII-D and the optimizer show good agreement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Modeling plasma toroidal flow profile control via NTV torque with n = 2 3D fields in MAST-U

Toroidal modeling utilizing the MARS-Q code shows that large (compared to electromagnetic torque) neoclassical toroidal viscous (NTV) torque can be achieved in the plasma core region in reference MAST(-U) L-mode plasmas, by applying the n=2 (n is the toroidal mode number) 3-D fields generated by the magnetic coils used for controlling the edge localized mode and/or by the error field correction coils. Large NTV torque, occurring at relatively slow plasma flow, in combination with strong variation of the torque amplitude versus the coil phasing of the 3-D coils, offers a tool to control the plasma toroidal rotation profile in spherical tokamaks. To effectively employ the toroidal NTV torque, the potentially fast initial flow needs to first be damped by 3-D fields. In conclusion, MARS-Q quasi-linear initial value simulations demonstrate that this is achievable in MAST-U, within the designed 3-D coil current capability for the device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

3D modeling of n = 1 RMP driven heat fluxes on the SPARC tokamak PFCs using HEAT

3D heat flux calculations at the lower outer divertor plate of SPARC using the HEAT code show that 3D fields generated from error field correction coils can lead to enhanced peak heat fluxes up to 15 times larger compared to the axisymmetric case. Previously employed to simulate axisymmetric heat flux on 3D plasma facing components, the HEAT code can now predict 3D heat flux generated by non-axisymmetric plasmas. This is achieved via a new HEAT module which leverages the 3D field line tracing capabilities of MAFOT starting from an M3D-C1 (MHD resistive code) perturbed equilibria. The resulting heat flux is assigned using the magnetic footprint and the heat flux layer model, an extension of the 2D heat flux model also known as the Eich, to 3D non-axisymmetric plasmas. For SPARC, the new capabilities of HEAT are used to calculate the 3D heat loads resulting from n = 1 perturbation fields (with n indicating the toroidal periodicity) applied through a toroidal array of six picture frame coils with different amplitude. The comparison with the unperturbed case shows significant changes in shape and intensity of the heat flux profile. The results show that the application of n = 1 3D field leads to a localized enhancement of the heat flux peak, influenced by the wetted area impacted by the magnetic footprint, and the appearance of a secondary heat flux peak, whose intensity depends on amplitude of the applied 3D field and toroidal location.

3D heat flux↗
DOE OSTI2023

Nonequilibrium spectral moment sum rules of the Holstein–Hubbard model

Abstract We derive a general procedure for evaluating the n th derivative of a time-dependent operator in the Heisenberg representation and employ this approach to calculate the zeroth to third spectral moment sum rules of the retarded electronic Green’s function and self-energy for a system described by the Holstein–Hubbard model allowing for arbitrary spatial and time variation of all parameters (including spatially homogeneous electric fields and parameter quenches). For a translationally invariant (but time-dependent) Hamiltonian, we also provide sum rules in momentum space. The sum rules can be applied to various different phenomena like time-resolved angle-resolved photoemission spectroscopy and benchmarking the accuracy of numerical many-body calculations. This work also corrects some errors found in earlier work on simpler models.

Physics↗