Magnetic axis safety factor of finite β spheromaks and transition from spheromaks to toroidal magnetic bubbles
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Bellan, Paul M.↗
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Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)
We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional
Accurate prediction of lattice constants is very important in applications of density functional theory. In this work, we assess the efficacy of a non-empirical meta-generalized gradient approximation proposed by Tao and Mo (TM) by calculating the lattice constants as well as bulk moduli of 33 crystalline semiconductors within the TM scheme. We find that the TM functional is able to produce very accurate lattice constants, with a mean absolute error of 0.038 Å, and bulk moduli with a mean absolute error of 3.2 GPa, improving upon commonly-used semilocal density functionals, such as the LSDA, PBE, SOGGA, PBEsol, TPSS, M06L, and SCAN. The high computational efficiency and remarkable agreements with the corresponding experimental values suggest that the TM functional can be a very competitive candidate in electronic structure theory. We attribute the accuracy of the TM functional to be the result of its satisfaction of many exact or nearly-exact conditions related to the exchange-correlation energy and the associated hole, leading to an improved description of the short- as well as intermediate-range van der Waals interactions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A unified theory of zonal flow shears and density corrugations in drift wave turbulence
A unified theory of zonal flow shears and density corrugations in drift wave turbulence is presented. Polarization and density advection beat excitation are studied in combination with modulational response. Noise is driven by two-time flux correlation. While the effective zonal flow eddy viscosity can go negative, the zonal diffusivity is positive definite. There is no inverse cascade of density corrugation. The connection between avalanches and corrugations is discussed. Here, the zonal cross-correlation is identified and calculated. Conditions for alignment of zonal shears and corrugation gradients are determined, and the implications for staircase structure are discussed. We show that the synergy of beat noise and modulational effects is stronger than either alone. Strong zonal flows can be excited well below the modulational instability threshold. In the context of L–H transition, zonal noise quenches turbulence overshoot by eliminating the threshold for zonal flow excitation. The power threshold for L–H transition is lowered.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Interstitial rotating shield brachytherapy for prostate cancer
Purpose: To present a novel needle, catheter, and radiation source system for interstitial rotating shield brachytherapy (I-RSBT) of the prostate. I-RSBT is a promising technique for reducing urethra, rectum, and bladder dose relative to conventional interstitial high-dose-rate brachytherapy (HDR-BT). Methods: A wire-mounted 62 GBq{sup 153}Gd source is proposed with an encapsulated diameter of 0.59 mm, active diameter of 0.44 mm, and active length of 10 mm. A concept model I-RSBT needle/catheter pair was constructed using concentric 50 and 75 μm thick nickel-titanium alloy (nitinol) tubes. The needle is 16-gauge (1.651 mm) in outer diameter and the catheter contains a 535 μm thick platinum shield. I-RSBT and conventional HDR-BT treatment plans for a prostate cancer patient were generated based on Monte Carlo dose calculations. In order to minimize urethral dose, urethral dose gradient volumes within 0–5 mm of the urethra surface were allowed to receive doses less than the prescribed dose of 100%. Results: The platinum shield reduced the dose rate on the shielded side of the source at 1 cm off-axis to 6.4% of the dose rate on the unshielded side. For the case considered, for the same minimum dose to the hottest 98% of the clinical target volume (D{sub 98%}), I-RSBT reduced urethral D{sub 0.1cc} below that of conventional HDR-BT by 29%, 33%, 38%, and 44% for urethral dose gradient volumes within 0, 1, 3, and 5 mm of the urethra surface, respectively. Percentages are expressed relative to the prescription dose of 100%. For the case considered, for the same urethral dose gradient volumes, rectum D{sub 1cc} was reduced by 7%, 6%, 6%, and 6%, respectively, and bladder D{sub 1cc} was reduced by 4%, 5%, 5%, and 6%, respectively. Treatment time to deliver 20 Gy with I-RSBT was 154 min with ten 62 GBq {sup 153}Gd sources. Conclusions: For the case considered, the proposed{sup 153}Gd-based I-RSBT system has the potential to lower the urethral dose relative to HDR-BT by 29%–44% if the clinician allows a urethral dose gradient volume of 0–5 mm around the urethra to receive a dose below the prescription. A multisource approach is necessary in order to deliver the proposed {sup 153}Gd-based I-RSBT technique in reasonable treatment times.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Real-Space Multiple-Scattering Theory and Its Applications at Exascale
In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a many-electron system is reduced to a one-electron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential, also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the many-electron system. Even though the exact functional form of the exchange-correlation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involve a self-consistent process that iterates between two computational tasks: (1) solving an one-electron Schrödinger equation, also known as Kohn–Sham equation, to obtain the electron density and, if needed, the magnetic moment density, and (2) solving the Poisson equation to obtain the electrostatic potential corresponding to the electron density and constructing the effective potential by adding the exchange–correlation potential to the electrostatic potential. This self-consistent process proceeds until a convergence criteria is reached.
Eisenbach, Markus↗
Multiresolution GPC-Structured Control of a Single-Loop Cold-Flow Chemical Looping Testbed
Chemical looping is a near-zero emission process for generating power from coal. It is based on a multi-phase gas-solid flow and has extremely challenging nonlinear, multi-scale dynamics with jumps, producing large dynamic model uncertainty, which renders traditional robust control techniques, such as linear parameter varying H ∞ design, largely inapplicable. This process complexity is addressed in the present work through the temporal and the spatiotemporal multiresolution modeling along with the corresponding model-based control laws. Namely, the nonlinear autoregressive with exogenous input model structure, nonlinear in the wavelet basis, but linear in parameters, is used to identify the dominant temporal chemical looping process dynamics. The control inputs and the wavelet model parameters are calculated by optimizing a quadratic cost function using a gradient descent method. The respective identification and tracking error convergence of the proposed self-tuning identification and control schemes, the latter using the unconstrained generalized predictive control structure, is separately ascertained through the Lyapunov stability theorem. The rate constraint on the control signal in the temporal control law is then imposed and the control topology is augmented by an additional control loop with self-tuning deadbeat controller which uses the spatiotemporal wavelet riser dynamics representation. The novelty of this work is three-fold: (1) developing the self-tuning controller design methodology that consists in embedding the real-time tunable temporal highly nonlinear, but linearly parametrizable, multiresolution system representations into the classical rate-constrained generalized predictive quadratic optimal control structure, (2) augmenting the temporal multiresolution loop by a more complex spatiotemporal multiresolution self-tuning deadbeat control loop, and (3) demonstrating the effectiveness of the proposed methodology in producing fast recursive real-time algorithms for controlling highly uncertain nonlinear multiscale processes. The latter is shown through the data from the implemented temporal and augmented spatiotemporal solutions of a difficult chemical looping cold flow tracking control problem.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Reviews and syntheses: Australian vegetation phenology: new insights from satellite remote sensing and digital repeat photography
Phenology is the study of periodic biological occurrences and can provide important insights into the influence of climatic variability and change on ecosystems. Understanding Australia's vegetation phenology is a challenge due to its diverse range of ecosystems, from savannas and tropical rainforests to temperate eucalypt woodlands, semi-arid scrublands, and alpine grasslands. These ecosystems exhibit marked differences in seasonal patterns of canopy development and plant life-cycle events, much of which deviates from the predictable seasonal phenological pulse of temperate deciduous and boreal biomes. Many Australian ecosystems are subject to irregular events (i.e. drought, flooding, cyclones, and fire) that can alter ecosystem composition, structure, and functioning just as much as seasonal change. We show how satellite remote sensing and ground-based digital repeat photography (i.e. phenocams) can be used to improve understanding of phenology in Australian ecosystems. First, we examine temporal variation in phenology on the continental scale using the enhanced vegetation index (EVI), calculated from MODerate resolution Imaging Spectroradiometer (MODIS) data. Spatial gradients are revealed, ranging from regions with pronounced seasonality in canopy development (i.e. tropical savannas) to regions where seasonal variation is minimal (i.e. tropical rainforests) or high but irregular (i.e. arid ecosystems). Next, we use time series colour information extracted from phenocam imagery to illustrate a range of phenological signals in four contrasting Australian ecosystems. These include greening and senescing events in tropical savannas and temperate eucalypt understorey, as well as strong seasonal dynamics of individual trees in a seemingly static evergreen rainforest. We also demonstrate how phenology links with ecosystem gross primary productivity (from eddy covariance) and discuss why these processes are linked in some ecosystems but not others. We conclude that phenocams have the potential to greatly improve the current understanding of Australian ecosystems.
59 BASIC BIOLOGICAL SCIENCES↗
Perturbation torques on a 750-foot extensible boom due to electrodynamic interactions
Torques, gravity-gradient force, and Coulomb drag due to electrodynamic interactions calculated for 750-foot extensible boom antenna for Radio Astronomy Explorer
RADIO ASTRONOMY EXPLORER /RAE/ SATELLITE↗
A method for calculating unsteady turbulent boundary layers in two- and three-dimensional flows.
The governing equations for an unsteady turbulent boundary layer on a swept infinite cylinder, composed of a continuity equation, a pair of momentum equations and a pair of rate equations for the shear stress, based on the turbulent kinetic-energy equation, are solved numerically. These rate equations for the shear-stress express a balance between the convection, production, dissipation and diffusion of the turbulent shear stress components. Due to the physical model of turbulence employed, this system of equations is hyperbolic. An explicit, second-order accurate, conditionally stable difference scheme for this system, together with appropriate boundary and initial conditions, is formulated and developed into a computer program. Calculations for oscillating free stream flows with no pressure gradient show significant unsteady effects on the turbulent boundary layer.
Singleton, R. E.↗
Diffusion with chemical reaction: An attempt to explain number density anomalies in experiments involving alkali vapor
The mutual diffusion of two reacting gases is examined which takes place in a bath of inert gas atoms. Solutions are obtained between concentric spheres, each sphere acting as a source for one of the reactants. The calculational model is used to illustrate severe number density gradients observed in absorption experiments with alkali vapor. Severe gradients result when sq root k/D R is approximately 5 where k, D, and R are respectively the second order rate constant, the multicomponent diffusion constant, and the geometrical dimension of the experiment.
Snow, W. L.↗
The earth resources technology satellite - Photographic facility quality control program
A detailed description is given of the quality control program used in the photographic laboratory of the NASA-ERTS Ground Data Handling System. The product response variables measured include tone reproduction, resolution, and low spatial frequency noise. In addition to product response variables, certain performance parameters of the laboratory printers and processors are frequently measured in order to produce consistent duplications of archival photography. A description is given of the operation and use of a densitometer/computer interface which is used to calculate three tone reproduction response variables - film speed, average gradient, and base plus fog density. This procedure eliminates the need for any hand plotting of D log E curves to manually determine response variables.
Shaffer, R. M.↗
Determination of astronomical refraction near the horizon in different seasons of the year
The results are presented of astronomical refraction measurements for zenith distances of 80-90 degrees performed in different seasons with a two inch universal instrument. The differences between observed and calculated refraction were found to exhibit seasonal variations, and the results were compared with data of atmospheric aerologic soundings. The great departures in observed refraction from that calculated with the Pulkovo tables were ascribed to temperature gradient changes within the ground kilometer layer of atmosphere.
Vasilenko, N. A.↗
On the atmosphere with exponential turbulence
An exact calculation is presented for the photon-average bending angle and intensity produced during occultation of a point source by an isothermal atmosphere with an exponential height dependence of turbulent power. The calculation is performed via an expansion in powers the gradients of average refractivity and turbulent power. Attention is given to conditions for the validity of the expansion. The results are compared with other expressions recently presented by Eshleman and Haugstad for the same distribution of refractivity, and discrepancies are noted. Finally, certain properties of photon averages which may be of importance for the reduction of occultation data, are discussed.
Hubbard, W. B.↗
Regional thermal and electric energy output of salt-gradient solar ponds in the U.S.
Salt-gradient solar pond thermal and electrical energy output was calculated for each of twelve regions within the United States as part of an effort to assess solar pond applicability and extent of requisite physical resources on a regional basis. The energy output level is one of the key factors affecting the economic feasibility of solar ponds. Calculated thermal energy output ranges from 6.9 Wt/sq m in Fairbanks, Alaska, to 73.1 Wt/sq m in Daggett, California, at an energy extraction temperature of 45 C. The output ranges from 0.0 Wt/sq m in Fairbanks to 63.2 Wt/sq m in Daggett at 60 C. Electrical energy output ranges from 0.0 We/sq m in Fairbanks to 3.11 We/sq m in Daggett. Although these estimates constitute a reasonable basis for regional comparison, site-specific analysis must be performed for an actual application design.
Singer, M. J.↗
Ozone perturbations by enhanced levels of CFCs, N2O, and CH4 A two-dimensional diabatic circulation study including uncertainty estimates
Observations made over the last few years suggest that the tropospheric concentrations of N2O, CH4, and O3 are increasing. Increases in the concentration of chlorofluorocarbons (CFCs) have been observed for some time. The present study is concerned with combined scenarios of future releases of N2O, CH4, and CFCs, which can affect the height profiles of ozone, while changes in latitudinal gradients of ozone may also be expected. Ozone perturbation calculations performed in the two-dimensional transport-chemistry model described by Stordal et al. (1985) are also presented, and the effects of increased levels of CFCs, N2O, and CH4 are examined. It is found that CH4 may be the most important ozone-perturbing trace species in connection with future tropospheric climatic impacts. A substantial increase in the tropospheric abundancy of CH4 could lead to large future ozone enhancements throughout the troposphere and lower stratosphere at middle and low latitudes.
Isaksen, I. S. A.↗
Thermosolutal convection during dendritic solidification
This paper presents a mathematical model for directional solidification of a binary alloy including a dendritic region underlying an all-liquid region. It is assumed initially that there exists a nonconvecting state with planar isotherms and isoconcentrates solidifying at a constant velocity. The stability of this system has been analyzed and nonlinear calculations are performed that show the effect of convection in the solidification process when the system is unstable. Results of calculations for various cases defined by the initial temperature gradient at the dendrite tips and varying strength of the gravitational field are presented for systems involving lead-tin alloys. The results show that the systems are stable for a gravitational constant of 0.0001 g(0) and that convection can be suppressed by appropriate choice of the container's size for higher values of the gravitational constant. It is also concluded that for the lead-tin systems considered, convection in the mushy zone is not significant below the upper 20 percent of the dendritic zone, if al all.
Heinrich, J. C.↗
A new calculation of the cosmic-ray antiproton spectrum in the Galaxy and heliospheric modulation effects on this spectrum using a drift plus wavy current sheet model
The expected interstellar antiproton spectrum arising from cosmic-ray interactions in the Galaxy is recalculated, and the modulation of both antiprotons and protons is calculated using a two-dimensional modulation model incorporating gradient and curvature drifts and a wavy current sheet as well as the usual diffusion, convection, and energy-loss effects. Significant differences in the antiproton/proton ratio for different solar magnetic field polarities are predicted as well as a 'low-energy' component for antiprotons below about 1 GeV.
Webber, W. R.↗