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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO){sub 24} nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO){sub 24} nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Variational symplectic particle-in-cell simulation of nonlinear mode conversion from extraordinary waves to Bernstein waves

In this paper, the nonlinear mode conversion of extraordinary waves in nonuniform magnetized plasmas is studied using the variational symplectic particle-in-cell simulation. The accuracy of the nonlinear simulation is guaranteed by the long-term accuracy and conservativeness of the symplectic algorithm. The spectra of the electromagnetic wave, the evolution of the wave reflectivity, the energy deposition profile, and the parameter-dependent properties of radio-frequency waves during the nonlinear mode conversion are investigated. It is illustrated that nonlinear effects significantly modify the physics of the radio-frequency injection in magnetized plasmas. The evolutions of the radio-frequency wave reflectivity and the energy deposition are observed, as well as the self-interaction of the Bernstein waves and mode excitations. Even for waves with small magnitude, nonlinear effects can also become important after continuous wave injections, which are common in the realistic radio-frequency wave heating and current drive experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A variational approach for dissipative quantum transport in a wide parameter space

Recent development of theoretical method for dissipative quantum transport has achieved notable progresses in the weak or strong electron-phonon coupling regime. However, a generalized theory for dissipative quantum transport in a wide parameter space had not been established. In this work, a variational polaron theory for dissipative quantum transport in a wide range of electron-phonon coupling is developed. The optimal polaron transformation is determined by the optimization of the Feynman-Bogoliubov upper bound of free energy. The free energy minimization ends up with an optimal mean-field Hamiltonian and a minimal interaction Hamiltonian. Hence, second-order perturbation can be applied to the transformed system, resulting in an accurate and efficient method for the treatment of dissipative quantum transport with different electron-phonon coupling strength. Numerical benchmark calculation on a single site model coupled to one phonon mode is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

An ultra-high vacuum chamber for scattering experiments featuring in-vacuum continuous in-plane variation of the angle between entrance and exit vacuum ports

A concept that enables in-vacuum continuous variation of the angle between two ports in one plane has been developed and implemented. The vacuum chamber allows for measuring scattering cross sections as a function of scattering angle and is intended for resonant inelastic X-ray scattering experiments. The angle between the ports can be varied in the range of 30°-150°, while the pressure change is less than 2 × 10{sup −10} mbars.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Minimum current principle and variational method in theory of space charge limited flow

In spirit of the principle of least action, which means that when a perturbation is applied to a physical system, its reaction is such that it modifies its state to “agree” with the perturbation by “minimal” change of its initial state. In particular, the electron field emission should produce the minimum current consistent with boundary conditions. It can be found theoretically by solving corresponding equations using different techniques. We apply here the variational method for the current calculation, which can be quite effective even when involving a short set of trial functions. The approach to a better result can be monitored by the total current that should decrease when we on the right track. Here, we present only an illustration for simple geometries of devices with the electron flow. The development of these methods can be useful when the emitter and/or anode shapes make difficult the use of standard approaches. Though direct numerical calculations including particle-in-cell technique are very effective, but theoretical calculations can provide an important insight for understanding general features of flow formation and even sometimes be realized by simpler routines.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Duty factor variation possibility from 1% to 100% with PKU microwave driven Cs-free volume H{sup −} sources

Microwave driven cesium-free volume H{sup −} sources, that have the ability to deliver tens of mA H{sup −} at 35 keV both in CW and 10% duty factor (100 Hz/1 ms), were developed at Peking University (PKU) [S. X. Peng et al., in Proceeding of IPAC 2015, WEPWA027, Richmond, Virginia, USA, 3–8 May 2015]. Recently, special efforts were paid on the investigation of duty factor variation possibility from 1% to 100% with them. Most of the experiments were carried out with a pulsed length (τ) of 1 ms and different intervals of 99 ms, 49 ms, 39 ms, 29 ms, 19 ms, 9 ms, 4 ms, 2 ms, 1 ms, 0.5 ms, and 0 ms, respectively. Other experiments were focused on CW operation and fixed duty factor of 1%. Experimental results prove that PKU H{sup −} sources can deliver tens of mA H{sup −} at duty factor from 1% to 100%. The RF power efficiency increases steadily with the increasing of duty factor from 1% to CW at a fixed pulsed length. Under a given duty factor and pulsed length, RF power efficiency keeps constant and the H{sup −} current increases with RF power linearly. Details will be presented in the paper.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Variation in the electrical properties of ion beam irradiated cadmium selenate nanowires

The key feature of nanowires consists in the pronounced change in properties induced by the low dimensionality and high surface to volume ratio. The study of electrical transport properties of nanowires is important for electronic device applications. Energetic ions create changes, which may be structural or chemical, in a material along their track and these changes might alter the material’s properties. The demand of the modern technology is to understand the effect of radiation on the different properties of the material for its further applications. The present study is on the high-energy Nickel ion beam (160 MeV Ni{sup +12}) induced modifications in the electrical and structural properties of the cadmium selenate nanowires. An enhancement in the electrical conductivity of irradiated wires was observed as the ion fluence was increased especially in the forward I–V characteristics. The creation of defects by ion irradiation and the synergy of the ions during their passage in the sample with the intrinsic charge carriers may be responsible for the variation in the transport properties of the irradiated nanowires.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

A promising limited angular computed tomography reconstruction via segmentation based regional enhancement and total variation minimization

X-ray computed tomography (CT) is a powerful and common inspection technique used for the industrial non-destructive testing. However, large-sized and heavily absorbing objects cause the formation of artifacts because of either the lack of specimen penetration in specific directions or the acquisition of data from only a limited angular range of views. Although the sparse optimization-based methods, such as the total variation (TV) minimization method, can suppress artifacts to some extent, reconstructing the images such that they converge to accurate values remains difficult because of the deficiency in continuous angular data and inconsistency in the projections. To address this problem, we use the idea of regional enhancement of the true values and suppression of the illusory artifacts outside the region to develop an efficient iterative algorithm. This algorithm is based on the combination of regional enhancement of the true values and TV minimization for the limited angular reconstruction. In this algorithm, the segmentation approach is introduced to distinguish the regions of different image knowledge and generate the support mask of the image. A new regularization term, which contains the support knowledge to enhance the true values of the image, is incorporated into the objective function. Then, the proposed optimization model is solved by variable splitting and the alternating direction method efficiently. A compensation approach is also designed to extract useful information from the initial projections and thus reduce false segmentation result and correct the segmentation support and the segmented image. The results obtained from comparing both simulation studies and real CT data set reconstructions indicate that the proposed algorithm generates a more accurate image than do the other reconstruction methods. The experimental results show that this algorithm can produce high-quality reconstructed images for the limited angular reconstruction and suppress the illusory artifacts caused by the deficiency in valid data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

The sensitivity of the electron transport within bulk zinc-blende gallium nitride to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley

Within the framework of a semi-classical three-valley Monte Carlo simulation approach, we analyze the steady-state and transient electron transport that occurs within bulk zinc-blende gallium nitride. In particular, we examine how the steady-state and transient electron transport that occurs within this material changes in response to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley. These results are then contrasted with those corresponding to a number of other compound semiconductors of interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Direct prediction of nonlinear tearing mode saturation using a variational principle

It is shown that the variational principle of multi-region relaxed magnetohydrodynamics (MRxMHD) can be used to predict the stability and nonlinear saturation of tearing modes in strong guide field configurations without resolving the dynamics and without explicit dependence on the plasma resistivity. While the magnetic helicity is not a good invariant for tearing modes, we show that the saturated tearing mode can be obtained as an MRxMHD state of a priori unknown helicity by appropriately constraining the current profile. The predicted saturated island width in a tearing-unstable force-free slab equilibrium is shown to reproduce the theoretical scaling at small values of Δ' and the scaling obtained from resistive magnetohydrodynamics simulations at large Δ'.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Variational design principles for nonequilibrium colloidal assembly

Using large deviation theory and principles of stochastic optimal control, we show that rare molecular dynamics trajectories conditioned on assembling a specific target structure encode a set of interactions and external forces that lead to enhanced stability of that structure. Such a relationship can be formulated into a variational principle, for which we have developed an associated optimization algorithm and have used it to determine optimal forces for targeted self-assembly within nonequilibrium steady-states. We illustrate this perspective on inverse design in a model of colloidal cluster assembly within linear shear flow. We find that colloidal clusters can be assembled with high yield using specific short-range interactions of tunable complexity. Shear decreases the yields of rigid clusters, while small values of shear increase the yields of nonrigid clusters. The enhancement or suppression of the yield due to shear is rationalized with a generalized linear response theory. Furthermore, by studying 21 unique clusters made of six, seven, or eight particles, we uncover basic design principles for targeted assembly out of equilibrium.

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

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Discovery of a novel amino acid racemase through exploration of natural variation in Arabidopsis thaliana

Plants produce diverse low-molecular-weight compounds via specialized metabolism. Discovery of the pathways underlying production of these metabolites is an important challenge for harnessing the huge chemical diversity and catalytic potential in the plant kingdom for human uses, but this effort is often encumbered by the necessity to initially identify compounds of interest or purify a catalyst involved in their synthesis. Here, as an alternative approach, we have performed untargeted metabolite profiling and genome-wide association analysis on 440 natural accessions of Arabidopsis thaliana . This approach allowed us to establish genetic linkages between metabolites and genes. Investigation of one of the metabolite-gene associations led to the identification of N-malonyl-D-allo-isoleucine, and the discovery of a novel amino acid racemase involved in its biosynthesis. This finding provides, to our knowledge, the first functional characterization of a eukaryotic member of a large and widely conserved phenazine biosynthesis protein PhzF-like protein family. Unlike most of known eukaryotic amino acid racemases, the newly discovered enzyme does not require pyridoxal 5'-phosphate for its activity. In conclusion, this study thus identifies a new d-amino acid racemase gene family and advances our knowledge of plant d-amino acid metabolism that is currently largely unexplored. As a result, it also demonstrates that exploitation of natural metabolic variation by integrating metabolomics with genome-wide association is a powerful approach for functional genomics study of specialized metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Barrierless association of CF 2 and dissociation of C 2 F 4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C 2 F 4 ), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. In conclusion, our computed dissociation rate constants agree well with the recent experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A Variational Nodal Approach to 2D/1D Pin Resolved Neutron Transport for Pressurized Water Reactors

A two-dimensional/one-dimensional (2D/1D) variational nodal approach is presented for pressurized water reactor core calculations without fuel-moderator homogenization. A 2D/1D approximation to the within-group neutron transport equation is derived and converted to an even-parity form. The corresponding nodal functional is presented and discretized to obtain response matrix equations. Within the nodes, finite elements in the x-y plane and orthogonal functions in z are used to approximate the spatial flux distribution. On the radial interfaces, orthogonal polynomials are employed; on the axial interfaces, piecewise constants corresponding to the finite elements eliminate the interface homogenization that has been a challenge for method of characteristics (MOC)-based 2D/1D approximations. The angular discretization utilizes an even-parity integral method within the nodes, and low-order spherical harmonics (P N ) on the axial interfaces. The x-y surfaces are treated with high-order P N combined with quasi-reflected interface conditions. Furthermore, the method is applied to the C5G7 benchmark problems and compared to Monte Carlo reference calculations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

EXPLORING ANTICORRELATIONS AND LIGHT ELEMENT VARIATIONS IN NORTHERN GLOBULAR CLUSTERS OBSERVED BY THE APOGEE SURVEY

We investigate the light-element behavior of red giant stars in northern globular clusters (GCs) observed by the SDSS-III Apache Point Observatory Galactic Evolution Experiment. We derive abundances of 9 elements (Fe, C, N, O, Mg, Al, Si, Ca, and Ti) for 428 red giant stars in 10 GCs. The intrinsic abundance range relative to measurement errors is examined, and the well-known C–N and Mg–Al anticorrelations are explored using an extreme-deconvolution code for the first time in a consistent way. We find that Mg and Al drive the population membership in most clusters, except in M107 and M71, the two most metal-rich clusters in our study, where the grouping is most sensitive to N. We also find a diversity in the abundance distributions, with some clusters exhibiting clear abundance bimodalities (for example M3 and M53) while others show extended distributions. The spread of Al abundances increases significantly as cluster average metallicity decreases as previously found by other works, which we take as evidence that low metallicity, intermediate mass AGB polluters were more common in the more metal-poor clusters. The statistically significant correlation of [Al/Fe] with [Si/Fe] in M15 suggests that {sup 28}Si leakage has occurred in this cluster. We also present C, N, and O abundances for stars cooler than 4500 K and examine the behavior of A(C+N+O) in each cluster as a function of temperature and [Al/Fe]. The scatter of A(C+N+O) is close to its estimated uncertainty in all clusters and independent of stellar temperature. A(C+N+O) exhibits small correlations and anticorrelations with [Al/Fe] in M3 and M13, but we cannot be certain about these relations given the size of our abundance uncertainties. Star-to-star variations of α-element (Si, Ca, Ti) abundances are comparable to our estimated errors in all clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Prediction of solar activity from solar background magnetic field variations in cycles 21-23

A comprehensive spectral analysis of both the solar background magnetic field (SBMF) in cycles 21-23 and the sunspot magnetic field in cycle 23 reported in our recent paper showed the presence of two principal components (PCs) of SBMF having opposite polarity, e.g., originating in the northern and southern hemispheres, respectively. Over a duration of one solar cycle, both waves are found to travel with an increasing phase shift toward the northern hemisphere in odd cycles 21 and 23 and to the southern hemisphere in even cycle 22. These waves were linked to solar dynamo waves assumed to form in different layers of the solar interior. In this paper, for the first time, the PCs of SBMF in cycles 21-23 are analyzed with the symbolic regression technique using Hamiltonian principles, allowing us to uncover the underlying mathematical laws governing these complex waves in the SBMF presented by PCs and to extrapolate these PCs to cycles 24-26. The PCs predicted for cycle 24 very closely fit (with an accuracy better than 98%) the PCs derived from the SBMF observations in this cycle. This approach also predicts a strong reduction of the SBMF in cycles 25 and 26 and, thus, a reduction of the resulting solar activity. This decrease is accompanied by an increasing phase shift between the two predicted PCs (magnetic waves) in cycle 25 leading to their full separation into the opposite hemispheres in cycle 26. The variations of the modulus summary of the two PCs in SBMF reveals a remarkable resemblance to the average number of sunspots in cycles 21-24 and to predictions of reduced sunspot numbers compared to cycle 24: 80% in cycle 25 and 40% in cycle 26.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

DOES THE VARIATION OF THE SOLAR INTRA-NETWORK HORIZONTAL FIELD FOLLOW THE SUNSPOT CYCLE?

The ubiquitousness of the solar inter-network horizontal magnetic field has been revealed by space-borne observations with high spatial resolution and polarization sensitivity. However, no consensus has been achieved on the origin of the horizontal field among solar physicists. For a better understanding, in this study, we analyze the cyclic variation of the inter-network horizontal field by using the spectro-polarimeter observations provided by the Solar Optical Telescope on board Hinode, covering the interval from 2008 April to 2015 February. The method of wavelength integration is adopted to achieve a high signal-to-noise ratio. It is found that from 2008 to 2015 the inter-network horizontal field does not vary when solar activity increases, and the average flux density of the inter-network horizontal field is 87 ± 1 G, In addition, the imbalance between horizontal and vertical fields also keeps invariant within the scope of deviation, i.e., 8.7 ± 0.5, from the solar minimum to maximum of solar cycle 24. This result confirms that the inter-network horizontal field is independent of the sunspot cycle. The revelation favors the idea that a local dynamo is creating and maintaining the solar inter-network horizontal field.

79 ASTRONOMY AND ASTROPHYSICS↗