Electronic structure properties of UO2 as a Mott insulator

NASA Astrophysics Data System (ADS)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

The effect of viscous flow and thermal flux on the rate of chemical reaction in dilute gases

NASA Astrophysics Data System (ADS)

Cukrowski, A. S.; Popielawski, J.

1986-11-01

Expression for the corrections describing the effect of viscous flow and thermal flux on the rate of chemical reaction have been derived for the reaction A + A = B + C described by Prigogine-Xhrouet and Present. These corrections are calculated for the velocity distribution function up to the second-order approximation for the Chapman-Enskog solution of the Boltzmann equation. These corrections are shown to be the same as those which would follow after application of the method of linearized-moments equations described by Eu and Li. The effects of viscous flow and thermal flux are presented as functions of activation energy of chemical reaction, temperature, density, coefficients of shear viscosity of thermal conductivity, and relevant gradients of mean molecular velocity or temperature. It is pointed out that for very slow reactions and for very large gradients (e.g. in shock waves) these effects can be quite significant.

Nonlinear responses of chiral fluids from kinetic theory

NASA Astrophysics Data System (ADS)

Hidaka, Yoshimasa; Pu, Shi; Yang, Di-Lun

2018-01-01

The second-order nonlinear responses of inviscid chiral fluids near local equilibrium are investigated by applying the chiral kinetic theory (CKT) incorporating side-jump effects. It is shown that the local equilibrium distribution function can be nontrivially introduced in a comoving frame with respect to the fluid velocity when the quantum corrections in collisions are involved. For the study of anomalous transport, contributions from both quantum corrections in anomalous hydrodynamic equations of motion and those from the CKT and Wigner functions are considered under the relaxation-time (RT) approximation, which result in anomalous charge Hall currents propagating along the cross product of the background electric field and the temperature (or chemical-potential) gradient and of the temperature and chemical-potential gradients. On the other hand, the nonlinear quantum correction on the charge density vanishes in the classical RT approximation, which in fact satisfies the matching condition given by the anomalous equation obtained from the CKT.

Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form

DOE PAGES

Jónsson, Elvar Örn; Lehtola, Susi; Jónsson, Hannes

2015-06-01

Results of Perdew–Zunger self-interaction corrected (PZ-SIC) density functional theory calculations of the atomization energy of 35 molecules are compared to those of high-level quantum chemistry calculations. While the PBE functional, which is commonly used in calculations of condensed matter, is known to predict on average too high atomization energy (overbinding of the molecules), the application of PZ-SIC gives a large overcorrection and leads to significant underestimation of the atomization energy. The exchange enhancement factor that is optimal for the generalized gradient approximation within the Kohn-Sham (KS) approach may not be optimal for the self-interaction corrected functional. The PBEsol functional, wheremore » the exchange enhancement factor was optimized for solids, gives poor results for molecules in KS but turns out to work better than PBE in PZ-SIC calculations. The exchange enhancement is weaker in PBEsol and the functional is closer to the local density approximation. Furthermore, the drop in the exchange enhancement factor for increasing reduced gradient in the PW91 functional gives more accurate results than the plateaued enhancement in the PBE functional. A step towards an optimal exchange enhancement factor for a gradient dependent functional of the PZ-SIC form is taken by constructing an exchange enhancement factor that mimics PBEsol for small values of the reduced gradient, and PW91 for large values. The average atomization energy is then in closer agreement with the high-level quantum chemistry calculations, but the variance is still large, the F 2 molecule being a notable outlier.« less

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE Office of Scientific and Technical Information (OSTI.GOV)

None, None

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE PAGES

None, None

2016-11-21

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Gravity Gradient Tensor of Arbitrary 3D Polyhedral Bodies with up to Third-Order Polynomial Horizontal and Vertical Mass Contrasts

NASA Astrophysics Data System (ADS)

Ren, Zhengyong; Zhong, Yiyuan; Chen, Chaojian; Tang, Jingtian; Kalscheuer, Thomas; Maurer, Hansruedi; Li, Yang

2018-03-01

During the last 20 years, geophysicists have developed great interest in using gravity gradient tensor signals to study bodies of anomalous density in the Earth. Deriving exact solutions of the gravity gradient tensor signals has become a dominating task in exploration geophysics or geodetic fields. In this study, we developed a compact and simple framework to derive exact solutions of gravity gradient tensor measurements for polyhedral bodies, in which the density contrast is represented by a general polynomial function. The polynomial mass contrast can continuously vary in both horizontal and vertical directions. In our framework, the original three-dimensional volume integral of gravity gradient tensor signals is transformed into a set of one-dimensional line integrals along edges of the polyhedral body by sequentially invoking the volume and surface gradient (divergence) theorems. In terms of an orthogonal local coordinate system defined on these edges, exact solutions are derived for these line integrals. We successfully derived a set of unified exact solutions of gravity gradient tensors for constant, linear, quadratic and cubic polynomial orders. The exact solutions for constant and linear cases cover all previously published vertex-type exact solutions of the gravity gradient tensor for a polygonal body, though the associated algorithms may differ in numerical stability. In addition, to our best knowledge, it is the first time that exact solutions of gravity gradient tensor signals are derived for a polyhedral body with a polynomial mass contrast of order higher than one (that is quadratic and cubic orders). Three synthetic models (a prismatic body with depth-dependent density contrasts, an irregular polyhedron with linear density contrast and a tetrahedral body with horizontally and vertically varying density contrasts) are used to verify the correctness and the efficiency of our newly developed closed-form solutions. Excellent agreements are obtained between our solutions and other published exact solutions. In addition, stability tests are performed to demonstrate that our exact solutions can safely be used to detect shallow subsurface targets.

Importance of Ionospheric Gradients for error Correction

NASA Astrophysics Data System (ADS)

Ravula, Ramprasad

Importance of Ionospheric Gradients for error Correction R. Ram Prasad1, P.Nagasekhar2 1Sai Spurthi Institute of Technology-JNTU Hyderabad,2Sai Spurthi Institute of Technology-JNTU Hyderabad Email ID:rams.ravula@gmail.com In India, Indian Space Research Organization (ISRO) has established with an objective to develop space technology and its application to various national tasks. To cater to the needs of civil aviation applications, GPS Aided Geo Augmented Navigation (GAGAN) system is being jointly implemented along with Airports Authority of India (AAI) over the Indian region. The most predominant parameter affecting the navigation accuracy of GAGAN is ionospheric delay which is a function of total number of electrons present in one square meter cylindrical cross sectional area in the line of site direction between the satellite and the user on the earth i.e. Total Electron Content (TEC).The irregular distribution of electron densities i.e. rate of TEC variation, causes Ionospheric gradients such as spatial gradients (Expressed in TECu/km) and temporal gradients (Expressed in TECu /minute). Among the satellite signals arriving to the earth in multiple directions, the signals which suffer from severe ionospheric gradients can be estimated i.e. Rate of TEC Index (ROTI) and Rate of TEC (ROT). These aspects which contribute to errors can be treated for improving GAGAN positional accuracy.

Quantum Corrections to the 'Atomistic' MOSFET Simulations

NASA Technical Reports Server (NTRS)

Asenov, Asen; Slavcheva, G.; Kaya, S.; Balasubramaniam, R.

2000-01-01

We have introduced in a simple and efficient manner quantum mechanical corrections in our 3D 'atomistic' MOSFET simulator using the density gradient formalism. We have studied in comparison with classical simulations the effect of the quantum mechanical corrections on the simulation of random dopant induced threshold voltage fluctuations, the effect of the single charge trapping on interface states and the effect of the oxide thickness fluctuations in decanano MOSFETs with ultrathin gate oxides. The introduction of quantum corrections enhances the threshold voltage fluctuations but does not affect significantly the amplitude of the random telegraph noise associated with single carrier trapping. The importance of the quantum corrections for proper simulation of oxide thickness fluctuation effects has also been demonstrated.

Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

PubMed

Patra, Bikash; Jana, Subrata; Samal, Prasanjit

2018-03-28

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree-Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee-Yang-Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lutsker, V.; Niehaus, T. A., E-mail: thomas.niehaus@physik.uni-regensburg.de; Aradi, B.

2015-11-14

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-range corrected functionals, which are advantageous in thermochemistry, as well as in the computation of vibrational, photoelectron, and optical spectra. The present work provides a detailed account of the implementation of DFTB for a long-range corrected functional in generalized Kohn-Sham theory. We apply themore » method to a set of organic molecules and compare ionization potentials and electron affinities with the original DFTB method and higher level theory. The new scheme cures the significant overpolarization in electric fields found for local DFTB, which parallels the functional dependence in first principles density functional theory (DFT). At the same time, the computational savings with respect to full DFT calculations are not compromised as evidenced by numerical benchmark data.« less

C library for topological study of the electronic charge density.

PubMed

Vega, David; Aray, Yosslen; Rodríguez, Jesús

2012-12-05

The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. Copyright © 2012 Wiley Periodicals, Inc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ullrich, C. A.; Kohn, W.

An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles.

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.

PubMed

Ziegler, Tom; Krykunov, Mykhaylo

2010-08-21

It is well known that time-dependent density functional theory (TD-DFT) based on standard gradient corrected functionals affords both a quantitative and qualitative incorrect picture of charge transfer transitions between two spatially separated regions. It is shown here that the well known failure can be traced back to the use of linear response theory. Further, it is demonstrated that the inclusion of higher order terms readily affords a qualitatively correct picture even for simple functionals based on the local density approximation. The inclusion of these terms is done within the framework of a newly developed variational approach to excitation energies called constrained variational density functional theory (CV-DFT). To second order [CV(2)-DFT] this theory is identical to adiabatic TD-DFT within the Tamm-Dancoff approximation. With inclusion of fourth order corrections [CV(4)-DFT] it affords a qualitative correct description of charge transfer transitions. It is finally demonstrated that the relaxation of the ground state Kohn-Sham orbitals to first order in response to the change in density on excitation together with CV(4)-DFT affords charge transfer excitations in good agreement with experiment. The new relaxed theory is termed R-CV(4)-DFT. The relaxed scheme represents an effective way in which to introduce double replacements into the description of single electron excitations, something that would otherwise require a frequency dependent kernel.

Efficient Multi-Dimensional Simulation of Quantum Confinement Effects in Advanced MOS Devices

NASA Technical Reports Server (NTRS)

Biegel, Bryan A.; Rafferty, Conor S.; Ancona, Mario G.; Yu, Zhi-Ping

2000-01-01

We investigate the density-gradient (DG) transport model for efficient multi-dimensional simulation of quantum confinement effects in advanced MOS devices. The formulation of the DG model is described as a quantum correction to the classical drift-diffusion model. Quantum confinement effects are shown to be significant in sub-100nm MOSFETs. In thin-oxide MOS capacitors, quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion or quantum effects in simulations dramatically improves the match between C-V simulations and measurements for oxide thickness down to 2 nm. Significant quantum corrections also occur in the I-V characteristics of short-channel (30 to 100 nm) n-MOSFETs, with current drive reduced by up to 70%. This effect is shown to result from reduced inversion charge due to quantum confinement of electrons in the channel. Also, subthreshold slope is degraded by 15 to 20 mV/decade with the inclusion of quantum effects via the density-gradient model, and short channel effects (in particular, drain-induced barrier lowering) are noticeably increased.

Expression of terrain and surface geology in high-resolution helicopter-borne gravity gradient (AGG) data: examples from Great Sand Dunes National Park, Rio Grande Rift, Colorado

USGS Publications Warehouse

Drenth, Benjamin J.

2013-01-01

Airborne gravity gradient (AGG) data are rapidly becoming standard components of geophysical mapping programs, due to their advantages in cost, access, and resolution advantages over measurements of the gravity field on the ground. Unlike conventional techniques that measure the gravity field, AGG methods measure derivatives of the gravity field. This means that effects of terrain and near-surface geology are amplified in AGG data, and that proper terrain corrections are critically important for AGG data processing. However, terrain corrections require reasonable estimates of density for the rocks and sediments that make up the terrain. A recommended philosophical approach is to use the terrain and surface geology, with their strong expression in AGG data, to the interpreter’s advantage. An example of such an approach is presented here for an area with very difficult ground access and little ground gravity data. Nettleton-style profiling is used with AGG data to estimate the densities of the sand dunefield and adjacent Precambrian rocks from the area of Great Sand Dunes National Park in southern Colorado. Processing of the AGG data using the density estimate for the dunefield allows buried structures, including a hypothesized buried basement bench, to be mapped beneath the sand dunes.

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.

PubMed

Thellamurege, Nandun M; Cui, Fengchao; Li, Hui

2013-08-28

A combined quantum mechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state.

Multi-Dimensional Quantum Effect Simulation Using a Density-Gradient Model and Script-Level Programming Techniques

NASA Technical Reports Server (NTRS)

Rafferty, Connor S.; Biegel, Bryan A.; Yu, Zhi-Ping; Ancona, Mario G.; Bude, J.; Dutton, Robert W.; Saini, Subhash (Technical Monitor)

1998-01-01

A density-gradient (DG) model is used to calculate quantum-mechanical corrections to classical carrier transport in MOS (Metal Oxide Semiconductor) inversion/accumulation layers. The model is compared to measured data and to a fully self-consistent coupled Schrodinger and Poisson equation (SCSP) solver. Good agreement is demonstrated for MOS capacitors with gate oxide as thin as 21 A. It is then applied to study carrier distribution in ultra short MOSFETs (Metal Oxide Semiconductor Field Effect Transistor) with surface roughness. This work represents the first implementation of the DG formulation on multidimensional unstructured meshes. It was enabled by a powerful scripting approach which provides an easy-to-use and flexible framework for solving the fourth-order PDEs (Partial Differential Equation) of the DG model.

Study of homogeneous bubble nucleation in liquid carbon dioxide by a hybrid approach combining molecular dynamics simulation and density gradient theory

NASA Astrophysics Data System (ADS)

Langenbach, K.; Heilig, M.; Horsch, M.; Hasse, H.

2018-03-01

A new method for predicting homogeneous bubble nucleation rates of pure compounds from vapor-liquid equilibrium (VLE) data is presented. It combines molecular dynamics simulation on the one side with density gradient theory using an equation of state (EOS) on the other. The new method is applied here to predict bubble nucleation rates in metastable liquid carbon dioxide (CO2). The molecular model of CO2 is taken from previous work of our group. PC-SAFT is used as an EOS. The consistency between the molecular model and the EOS is achieved by adjusting the PC-SAFT parameters to VLE data obtained from the molecular model. The influence parameter of density gradient theory is fitted to the surface tension of the molecular model. Massively parallel molecular dynamics simulations are performed close to the spinodal to compute bubble nucleation rates. From these simulations, the kinetic prefactor of the hybrid nucleation theory is estimated, whereas the nucleation barrier is calculated from density gradient theory. This enables the extrapolation of molecular simulation data to the whole metastable range including technically relevant densities. The results are tested against available experimental data and found to be in good agreement. The new method does not suffer from typical deficiencies of classical nucleation theory concerning the thermodynamic barrier at the spinodal and the bubble size dependence of surface tension, which is typically neglected in classical nucleation theory. In addition, the density in the center of critical bubbles and their surface tension is determined as a function of their radius. The usual linear Tolman correction to the capillarity approximation is found to be invalid.

Study of homogeneous bubble nucleation in liquid carbon dioxide by a hybrid approach combining molecular dynamics simulation and density gradient theory.

PubMed

Langenbach, K; Heilig, M; Horsch, M; Hasse, H

2018-03-28

A new method for predicting homogeneous bubble nucleation rates of pure compounds from vapor-liquid equilibrium (VLE) data is presented. It combines molecular dynamics simulation on the one side with density gradient theory using an equation of state (EOS) on the other. The new method is applied here to predict bubble nucleation rates in metastable liquid carbon dioxide (CO 2 ). The molecular model of CO 2 is taken from previous work of our group. PC-SAFT is used as an EOS. The consistency between the molecular model and the EOS is achieved by adjusting the PC-SAFT parameters to VLE data obtained from the molecular model. The influence parameter of density gradient theory is fitted to the surface tension of the molecular model. Massively parallel molecular dynamics simulations are performed close to the spinodal to compute bubble nucleation rates. From these simulations, the kinetic prefactor of the hybrid nucleation theory is estimated, whereas the nucleation barrier is calculated from density gradient theory. This enables the extrapolation of molecular simulation data to the whole metastable range including technically relevant densities. The results are tested against available experimental data and found to be in good agreement. The new method does not suffer from typical deficiencies of classical nucleation theory concerning the thermodynamic barrier at the spinodal and the bubble size dependence of surface tension, which is typically neglected in classical nucleation theory. In addition, the density in the center of critical bubbles and their surface tension is determined as a function of their radius. The usual linear Tolman correction to the capillarity approximation is found to be invalid.

Stabilization of the Rayleigh-Taylor instability in quantum magnetized plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, L. F.; Ye, W. H.; He, X. T.

2012-07-15

In this research, stabilization of the Rayleigh-Taylor instability (RTI) due to density gradients, magnetic fields, and quantum effects, in an ideal incompressible plasma, is studied analytically and numerically. A second-order ordinary differential equation (ODE) for the RTI including quantum corrections, with a continuous density profile, in a uniform external magnetic field, is obtained. Analytic expressions of the linear growth rate of the RTI, considering modifications of density gradients, magnetic fields, and quantum effects, are presented. Numerical approaches are performed to solve the second-order ODE. The analytical model proposed here agrees with the numerical calculation. It is found that the densitymore » gradients, the magnetic fields, and the quantum effects, respectively, have a stabilizing effect on the RTI (reduce the linear growth of the RTI). The RTI can be completely quenched by the magnetic field stabilization and/or the quantum effect stabilization in proper circumstances leading to a cutoff wavelength. The quantum effect stabilization plays a central role in systems with large Atwood number and small normalized density gradient scale length. The presence of external transverse magnetic fields beside the quantum effects will bring about more stability on the RTI. The stabilization of the linear growth of the RTI, for parameters closely related to inertial confinement fusion and white dwarfs, is discussed. Results could potentially be valuable for the RTI treatment to analyze the mixing in supernovas and other RTI-driven objects.« less

NMR and NQR parameters of ethanol crystal

NASA Astrophysics Data System (ADS)

Milinković, M.; Bilalbegović, G.

2012-04-01

Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.

Multiconfiguration Pair-Density Functional Theory.

PubMed

Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

2014-09-09

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, DaDi; Zheng, Xiao, E-mail: xz58@ustc.edu.cn; Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026

2015-04-21

We explore effects of orbital relaxation on Kohn–Sham frontier orbital energies in density functional theory by using a nonempirical scaling correction approach developed in Zheng et al. [J. Chem. Phys. 138, 174105 (2013)]. Relaxation of Kohn–Sham orbitals upon addition/removal of a fractional number of electrons to/from a finite system is determined by a systematic perturbative treatment. The information of orbital relaxation is then used to improve the accuracy of predicted Kohn–Sham frontier orbital energies by Hartree–Fock, local density approximation, and generalized gradient approximation methods. The results clearly highlight the significance of capturing the orbital relaxation effects. Moreover, the proposed scalingmore » correction approach provides a useful way of computing derivative gaps and Fukui quantities of N-electron finite systems (N is an integer), without the need to perform self-consistent-field calculations for (N ± 1)-electron systems.« less

The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-05-08

The Krieger, Li, and Iafrate approximation to the optimized effective potential including the self-interaction correction for density functional theory has been implemented in a molecular code, NWChem, that uses Gaussian functions to represent the Kohn and Sham spin-orbitals. The differences between the implementation of the self-interaction correction in codes where planewaves are used with an optimized effective potential are discussed. The importance of the localization of the spin-orbitals to maximize the exchange-correlation of the self-interaction correction is discussed. We carried out exchange-only calculations to compare the results obtained with these approximations, and those obtained with the local spin density approximation,more » the generalized gradient approximation and Hartree-Fock theory. Interesting results for the energy difference (GAP) between the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO, (spin-orbital energies of closed shell atoms and molecules) using the optimized effective potential and the self-interaction correction have been obtained. The effect of the diffuse character of the basis set on the HOMO and LUMO eigenvalues at the various levels is discussed. Total energies obtained with the optimized effective potential and the self-interaction correction show that the exchange energy with these approximations is overestimated and this will be an important topic for future work. (c) 2000 American Institute of Physics.« less

Comparison of H+ and He+ Plasmapause Locations Based on Resurrected and Reevaluated OGO-5 Ion Composition Data Base

NASA Technical Reports Server (NTRS)

Truhlik, Vladimir; Triskova, Ludmila; Benson, Robert F.; Bilitza, Dieter; Grebowsky, Joseph; Richards, Phil G.; Smilauer, Jan

2014-01-01

Orbiting Geophysical Observatory 5 (OGO 5) magnetospheric ion-composition data (H+, He+ and O+) from an ion spectrometer (Sharp, 1969) have been retrieved from old magnetic tapes archived at the National Space Science Data Center (NSSDC). The highly compressed binary format was converted into a user-friendly ASCII format and these data have been made available online. We have inspected reliability and consistency of this data set in state of the art current knowledge. Comparing with the climatological model IRI-2012 and the mathematical model FLIP a shift of absolute and relative ion densities with time was revealed. We have suggested a correction procedure of individual H+, He+ and O+ ion densities. Using the corrected data set, we investigated plasmapause locations based on density gradient in H+, and He+. Correlation coefficient of both locations was determined as approx. 0.886 and the typical difference (Delta)L approx. 0.1. The electron density at the He+ plasmapause location for all cases is >100/cu cm.

Sequential limiting in continuous and discontinuous Galerkin methods for the Euler equations

NASA Astrophysics Data System (ADS)

Dobrev, V.; Kolev, Tz.; Kuzmin, D.; Rieben, R.; Tomov, V.

2018-03-01

We present a new predictor-corrector approach to enforcing local maximum principles in piecewise-linear finite element schemes for the compressible Euler equations. The new element-based limiting strategy is suitable for continuous and discontinuous Galerkin methods alike. In contrast to synchronized limiting techniques for systems of conservation laws, we constrain the density, momentum, and total energy in a sequential manner which guarantees positivity preservation for the pressure and internal energy. After the density limiting step, the total energy and momentum gradients are adjusted to incorporate the irreversible effect of density changes. Antidiffusive corrections to bounds-compatible low-order approximations are limited to satisfy inequality constraints for the specific total and kinetic energy. An accuracy-preserving smoothness indicator is introduced to gradually adjust lower bounds for the element-based correction factors. The employed smoothness criterion is based on a Hessian determinant test for the density. A numerical study is performed for test problems with smooth and discontinuous solutions.

Density functional theory and chromium: Insights from the dimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Würdemann, Rolf; Kristoffersen, Henrik H.; Moseler, Michael

2015-03-28

The binding in small Cr clusters is re-investigated, where the correct description of the dimer in three charge states is used as criterion to assign the most suitable density functional theory approximation. The difficulty in chromium arises from the subtle interplay between energy gain from hybridization and energetic cost due to exchange between s and d based molecular orbitals. Variations in published bond lengths and binding energies are shown to arise from insufficient numerical representation of electron density and Kohn-Sham wave-functions. The best functional performance is found for gradient corrected (GGA) functionals and meta-GGAs, where we find severe differences betweenmore » functionals from the same family due to the importance of exchange. Only the “best fit” from Bayesian error estimation is able to predict the correct energetics for all three charge states unambiguously. With this knowledge, we predict small bond-lengths to be exclusively present in Cr{sub 2} and Cr{sub 2}{sup −}. Already for the dimer cation, solely long bond-lengths appear, similar to what is found in the trimer and in chromium bulk.« less

SNW 2000 Proceedings. Oxide Thickness Variation Induced Threshold Voltage Fluctuations in Decanano MOSFETs: a 3D Density Gradient Simulation Study

NASA Technical Reports Server (NTRS)

Asenov, Asen; Kaya, S.; Davies, J. H.; Saini, S.

2000-01-01

We use the density gradient (DG) simulation approach to study, in 3D, the effect of local oxide thickness fluctuations on the threshold voltage of decanano MOSFETs in a statistical manner. A description of the reconstruction procedure for the random 2D surfaces representing the 'atomistic' Si-SiO2 interface variations is presented. The procedure is based on power spectrum synthesis in the Fourier domain and can include either Gaussian or exponential spectra. The simulations show that threshold voltage variations induced by oxide thickness fluctuation become significant when the gate length of the devices become comparable to the correlation length of the fluctuations. The extent of quantum corrections in the simulations with respect to the classical case and the dependence of threshold variations on the oxide thickness are examined.

Efficient Multi-Dimensional Simulation of Quantum Confinement Effects in Advanced MOS Devices

NASA Technical Reports Server (NTRS)

Biegel, Bryan A.; Ancona, Mario G.; Rafferty, Conor S.; Yu, Zhiping

2000-01-01

We investigate the density-gradient (DG) transport model for efficient multi-dimensional simulation of quantum confinement effects in advanced MOS devices. The formulation of the DG model is described as a quantum correction ot the classical drift-diffusion model. Quantum confinement effects are shown to be significant in sub-100nm MOSFETs. In thin-oxide MOS capacitors, quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion of quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion of quantum effects in simulations dramatically improves the match between C-V simulations and measurements for oxide thickness down to 2 nm. Significant quantum corrections also occur in the I-V characteristics of short-channel (30 to 100 nm) n-MOSFETs, with current drive reduced by up to 70%. This effect is shown to result from reduced inversion charge due to quantum confinement of electrons in the channel. Also, subthreshold slope is degraded by 15 to 20 mV/decade with the inclusion of quantum effects via the density-gradient model, and short channel effects (in particular, drain-induced barrier lowering) are noticeably increased.

Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations.

PubMed

Kohut, Sviataslau V; Staroverov, Viktor N

2013-10-28

The exchange-correlation potential of Kohn-Sham density-functional theory, vXC(r), can be thought of as an electrostatic potential produced by the static charge distribution qXC(r) = -(1∕4π)∇(2)vXC(r). The total exchange-correlation charge, QXC = ∫qXC(r) dr, determines the rate of the asymptotic decay of vXC(r). If QXC ≠ 0, the potential falls off as QXC∕r; if QXC = 0, the decay is faster than coulombic. According to this rule, exchange-correlation potentials derived from standard generalized gradient approximations (GGAs) should have QXC = 0, but accurate numerical calculations give QXC ≠ 0. We resolve this paradox by showing that the charge density qXC(r) associated with every GGA consists of two types of contributions: a continuous distribution and point charges arising from the singularities of vXC(r) at each nucleus. Numerical integration of qXC(r) accounts for the continuous charge but misses the point charges. When the point-charge contributions are included, one obtains the correct QXC value. These findings provide an important caveat for attempts to devise asymptotically correct Kohn-Sham potentials by modeling the distribution qXC(r).

Density-functional theory applied to d- and f-electron systems

NASA Astrophysics Data System (ADS)

Wu, Xueyuan

Density functional theory (DFT) has been applied to study the electronic and geometric structures of prototype d- and f-electron systems. For the d-electron system, all electron DFT with gradient corrections to the exchange and correlation functionals has been used to investigate the properties of small neutral and cationic vanadium clusters. Results are in good agreement with available experimental and other theoretical data. For the f-electron system, a hybrid DFT, namely, B3LYP (Becke's 3-parameter hybrid functional using the correlation functional of Lee, Yang and Parr) with relativistic effective core potentials and cluster models has been applied to investigate the nature of chemical bonding of both the bulk and the surfaces of plutonium monoxide and dioxide. Using periodic models, the electronic and geometric structures of PuO2 and its (110) surface, as well as water adsorption on this surface have also been investigated using DFT in both local density approximation (LDA) and generalized gradient approximation (GGA) formalisms.

Three-dimensional autoradiographic localization of quench-corrected glycine receptor specific activity in the mouse brain using sup 3 H-strychnine as the ligand

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, W.F.; O'Gorman, S.; Roe, A.W.

1990-03-01

The autoradiographic analysis of neurotransmitter receptor distribution is a powerful technique that provides extensive information on the localization of neurotransmitter systems. Computer methodologies are described for the analysis of autoradiographic material which include quench correction, 3-dimensional display, and quantification based on anatomical boundaries determined from the tissue sections. These methodologies are applied to the problem of the distribution of glycine receptors measured by 3H-strychnine binding in the mouse CNS. The most distinctive feature of this distribution is its marked caudorostral gradient. The highest densities of binding sites within this gradient were seen in somatic motor and sensory areas; high densitiesmore » of binding were seen in branchial efferent and special sensory areas. Moderate levels were seen in nuclei related to visceral function. Densities within the reticular formation paralleled the overall gradient with high to moderate levels of binding. The colliculi had low and the diencephalon had very low levels of binding. No binding was seen in the cerebellum or the telencephalon with the exception of the amygdala, which had very low levels of specific binding. This distribution of glycine receptors correlates well with the known functional distribution of glycine synaptic function. These data are illustrated in 3 dimensions and discussed in terms of the significance of the analysis techniques on this type of data as well as the functional significance of the distribution of glycine receptors.« less

Nano-Transistor Modeling: Two Dimensional Green's Function Method

NASA Technical Reports Server (NTRS)

Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan

2001-01-01

Two quantum mechanical effects that impact the operation of nanoscale transistors are inversion layer energy quantization and ballistic transport. While the qualitative effects of these features are reasonably understood, a comprehensive study of device physics in two dimensions is lacking. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL (Drain Induced Barrier Lowering), and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI).

Van der Waals corrected DFT study of adsorption of groups VA and VIA hydrides on graphene monoxide

NASA Astrophysics Data System (ADS)

Notash, M. Yaghoobi; Ebrahimzadeh, A. Rastkar

2016-06-01

Adsorption properties of H2O, H2S, NH3 and PH3 on graphene monoxide (GMO) nano flack are investigated using density functional theory (DFT). Calculations were carried out by van der Waals correction and general gradient approximation. The adsorption energies and charge transfer between species are obtained and discussed for the considered positions of adsorbate molecules. Charge transfer analysis show that the gas molecules act as an electron acceptor in all cases. The analysis of the adsorption energies suggest GMO can be a good candidate for the adsorption of these molecules.

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

Vibrational and thermodynamic properties of β-HMX: a first-principles investigation.

PubMed

Wu, Zhongqing; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya

2011-05-28

Thermodynamic properties of β-HMX crystal are investigated using the quasi-harmonic approximation and density functional theory within the local density approximation (LDA), generalized gradient approximation (GGA), and GGA + empirical van der Waals (vdW) correction. It is found that GGA well describes the thermal expansion coefficient and heat capacity but fails to produce correct bulk modulus and equilibrium volume. The vdW correction improves the bulk modulus and volume, but worsens the thermal expansion coefficient and heat capacity. In contrast, LDA describes all thermodynamic properties with reasonable accuracy, and overall is a good exchange-correlation functional for β-HMX molecular crystal. The results also demonstrate significant contributions of phonons to the equation of state. The static calculation of equilibrium volume for β-HMX differs from the room-temperature value incorporating lattice vibrations by over 5%. Therefore, for molecular crystals, it is essential to include phonon contributions when calculated equation of state is compared with experimental data at ambient condition. © 2011 American Institute of Physics

High Efficiency, Low Distortion 3D Diffusion Tensor Imaging with Variable Density Spiral Fast Spin Echoes (3D DW VDS RARE)

PubMed Central

Frank, Lawrence R.; Jung, Youngkyoo; Inati, Souheil; Tyszka, J. Michael; Wong, Eric C.

2009-01-01

We present an acquisition and reconstruction method designed to acquire high resolution 3D fast spin echo diffusion tensor images while mitigating the major sources of artifacts in DTI - field distortions, eddy currents and motion. The resulting images, being 3D, are of high SNR, and being fast spin echoes, exhibit greatly reduced field distortions. This sequence utilizes variable density spiral acquisition gradients, which allow for the implementation of a self-navigation scheme by which both eddy current and motion artifacts are removed. The result is that high resolution 3D DTI images are produced without the need for eddy current compensating gradients or B0 field correction. In addition, a novel method for fast and accurate reconstruction of the non-Cartesian data is employed. Results are demonstrated in the brains of normal human volunteers. PMID:19778618

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2014-03-25

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored in this paper by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the trainingmore » and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. Finally, the range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.« less

Polyhedral shape model for terrain correction of gravity and gravity gradient data based on an adaptive mesh

NASA Astrophysics Data System (ADS)

Guo, Zhikui; Chen, Chao; Tao, Chunhui

2016-04-01

Since 2007, there are four China Da yang cruises (CDCs), which have been carried out to investigate polymetallic sulfides in the southwest Indian ridge (SWIR) and have acquired both gravity data and bathymetry data on the corresponding survey lines(Tao et al., 2014). Sandwell et al. (2014) published a new global marine gravity model including the free air gravity data and its first order vertical gradient (Vzz). Gravity data and its gradient can be used to extract unknown density structure information(e.g. crust thickness) under surface of the earth, but they contain all the mass effect under the observation point. Therefore, how to get accurate gravity and its gradient effect of the existing density structure (e.g. terrain) has been a key issue. Using the bathymetry data or ETOPO1 (http://www.ngdc.noaa.gov/mgg/global/global.html) model at a full resolution to calculate the terrain effect could spend too much computation time. We expect to develop an effective method that takes less time but can still yield the desired accuracy. In this study, a constant-density polyhedral model is used to calculate the gravity field and its vertical gradient, which is based on the work of Tsoulis (2012). According to gravity field attenuation with distance and variance of bathymetry, we present an adaptive mesh refinement and coarsening strategies to merge both global topography data and multi-beam bathymetry data. The local coarsening or size of mesh depends on user-defined accuracy and terrain variation (Davis et al., 2011). To depict terrain better, triangular surface element and rectangular surface element are used in fine and coarse mesh respectively. This strategy can also be applied to spherical coordinate in large region and global scale. Finally, we applied this method to calculate Bouguer gravity anomaly (BGA), mantle Bouguer anomaly(MBA) and their vertical gradient in SWIR. Further, we compared the result with previous results in the literature. Both synthetic model tests and field applications indicate that the adaptive terrain correction method can be adopted as a rapid and accurate tool of marine gravity data processing. References Davis, K. &Kass, M.A. & Li, Y., 2011. Rapid gravity and gravity gradiometry terrain corrections via an adaptive quadtree mesh discretization, EXPLOR GEOPHYS, 42, 88-97. Sandwell, D.T., Müller, R.D., Smith, W.H., Garcia, E. & Francis, R., 2014. New global marine gravity model from CryoSat-2 and Jason-1 reveals buried tectonic structure, SCIENCE, 346, 65-67. Tao, C., Li, H., Jin, X., Zhou, J., Wu, T., He, Y., Deng, X., Gu, C., Zhang, G. & Liu, W., 2014. Seafloor hydrothermal activity and polymetallic sulfide exploration on the southwest Indian ridge, CHINESE SCI BULL, 59, 2266-2276. Tsoulis, D., 2012. Analytical computation of the full gravity tensor of a homogeneous arbitrarily shaped polyhedral source using line integrals, GEOPHYSICS, 77, F1-F11.

Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

PubMed

Silvestrelli, Pier Luigi; Ambrosetti, Alberto

2014-03-28

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H2, H2O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

Improved algorithm for computerized detection and quantification of pulmonary emphysema at high-resolution computed tomography (HRCT)

NASA Astrophysics Data System (ADS)

Tylen, Ulf; Friman, Ola; Borga, Magnus; Angelhed, Jan-Erik

2001-05-01

Emphysema is characterized by destruction of lung tissue with development of small or large holes within the lung. These areas will have Hounsfield values (HU) approaching -1000. It is possible to detect and quantificate such areas using simple density mask technique. The edge enhancement reconstruction algorithm, gravity and motion of the heart and vessels during scanning causes artefacts, however. The purpose of our work was to construct an algorithm that detects such image artefacts and corrects them. The first step is to apply inverse filtering to the image removing much of the effect of the edge enhancement reconstruction algorithm. The next step implies computation of the antero-posterior density gradient caused by gravity and correction for that. Motion artefacts are in a third step corrected for by use of normalized averaging, thresholding and region growing. Twenty healthy volunteers were investigated, 10 with slight emphysema and 10 without. Using simple density mask technique it was not possible to separate persons with disease from those without. Our algorithm improved separation of the two groups considerably. Our algorithm needs further refinement, but may form a basis for further development of methods for computerized diagnosis and quantification of emphysema by HRCT.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Neaton, Jeffrey B.

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methodsmore » and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.« less

Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Gritsenko, O. V.; van Gisbergen, S. J. A.; Görling, A.; Baerends, E. J.

2000-11-01

Time-dependent density functional theory (TDDFT) is applied for calculation of the excitation energies of the dissociating H2 molecule. The standard TDDFT method of adiabatic local density approximation (ALDA) totally fails to reproduce the potential curve for the lowest excited singlet 1Σu+ state of H2. Analysis of the eigenvalue problem for the excitation energies as well as direct derivation of the exchange-correlation (xc) kernel fxc(r,r',ω) shows that ALDA fails due to breakdown of its simple spatially local approximation for the kernel. The analysis indicates a complex structure of the function fxc(r,r',ω), which is revealed in a different behavior of the various matrix elements K1c,1cxc (between the highest occupied Kohn-Sham molecular orbital ψ1 and virtual MOs ψc) as a function of the bond distance R(H-H). The effect of nonlocality of fxc(r,r') is modeled by using different expressions for the corresponding matrix elements of different orbitals. Asymptotically corrected ALDA (ALDA-AC) expressions for the matrix elements K12,12xc(στ) are proposed, while for other matrix elements the standard ALDA expressions are retained. This approach provides substantial improvement over the standard ALDA. In particular, the ALDA-AC curve for the lowest singlet excitation qualitatively reproduces the shape of the exact curve. It displays a minimum and approaches a relatively large positive energy at large R(H-H). ALDA-AC also produces a substantial improvement for the calculated lowest triplet excitation, which is known to suffer from the triplet instability problem of the restricted KS ground state. Failure of the ALDA for the excitation energies is related to the failure of the local density as well as generalized gradient approximations to reproduce correctly the polarizability of dissociating H2. The expression for the response function χ is derived to show the origin of the field-counteracting term in the xc potential, which is lacking in the local density and generalized gradient approximations and which is required to obtain a correct polarizability.

Effect of various commercial buffers on sperm viability and capacitation.

PubMed

Andrisani, Alessandra; Donà, Gabriella; Ambrosini, Guido; Bonanni, Guglielmo; Bragadin, Marcantonio; Cosmi, Erich; Clari, Giulio; Armanini, Decio; Bordin, Luciana

2014-08-01

A wide variety of sperm preparation protocols are currently available for assisted conception. They include density gradient separation and washing methods. Both aim at isolating and capacitating as much motile sperm as possible for subsequent oocyte fertilization. The aim of this study was to examine the effects of four commercial sperm washing buffers on sperm viability and capacitation. Semen samples from 48 healthy donors (normal values of sperm count, motility, morphology, and volume) were analyzed. After separation (density gradient 40/80%), sperm were incubated in various buffers then analysed for reactive oxygen species (ROS) production, viability, tyrosine phosphorylation (Tyr-P), cholera toxin B subunit (CTB) labeling, and the acrosome reaction (AR). The buffers affected ROS generation in various ways resulting either in rapid cell degeneration (when the amount of ROS was too high for cell survival) or the inability of the cells to maintain correct functioning (when ROS were too few). Only when the correct ROS generation curve was maintained, suitable membrane reorganization, evidenced by CTB labeling was achieved, leading to the highest percentages of both Tyr-P- and acrosome-reacted-cells. Distinguishing each particular pathological state of the sperm sample would be helpful to select the preferred buffer treatment since both ROS production and membrane reorganization can be significantly altered by commercial buffers.

Synthesis and First Principles Investigation of HMX/NMP Cocrystal Explosive

NASA Astrophysics Data System (ADS)

Lin, He; Zhu, Shun-Guan; Zhang, Lin; Peng, Xin-Hua; LI, Hong-Zhen

2013-10-01

1,3,5,7-Tetranitro-l,3,5,7-tetrazocine (HMX)/N-methyl-2-pyrrolidone (NMP) cocrystal explosive was prepared by a solution evaporation method. This cocrystal explosive crystallized in the trigonal system (space group ? ), with cell parameters a = 16.605(8) Å and c = 31.496(4) Å. Theoretical investigations of the formation mechanism of HMX/NMP cocrystal were carried out in Cambridge serial total energy package (CASTEP) based on dispersion-corrected density functional theory (DFT-D) with a plane wave scheme. The exchange-correlation potential was treated with the Perdew-Burke-Ernzerhof function of generalized gradient approximation, and dispersion force was correlated using Grimme's method. The band structure, density of states, projected density of states, and Mulliken populations were calculated at the generalized gradient approximation level. The results showed that the main host-guest interactions in HMX/NMP cocrystal were hydrogen bonds and stacking interactions, which were the same as those analyzed using X-ray diffraction. Theoretical investigations of HMX/NMP cocrystal explosive may provide the basis for the preparation of cocrystal explosive composed of HMX and energetic materials.

Two-dimensional imaging of two types of radicals by the CW-EPR method

NASA Astrophysics Data System (ADS)

Czechowski, Tomasz; Krzyminiewski, Ryszard; Jurga, Jan; Chlewicki, Wojciech

2008-01-01

The CW-EPR method of image reconstruction is based on sample rotation in a magnetic field with a constant gradient (50 G/cm). In order to obtain a projection (radical density distribution) along a given direction, the EPR spectra are recorded with and without the gradient. Deconvolution, then gives the distribution of the spin density. Projection at 36 different angles gives the information that is necessary for reconstruction of the radical distribution. The problem becomes more complex when there are at least two types of radicals in the sample, because the deconvolution procedure does not give satisfactory results. We propose a method to calculate the projections for each radical, based on iterative procedures. The images of density distribution for each radical obtained by our procedure have proved that the method of deconvolution, in combination with iterative fitting, provides correct results. The test was performed on a sample of polymer PPS Br 111 ( p-phenylene sulphide) with glass fibres and minerals. The results indicated a heterogeneous distribution of radicals in the sample volume. The images obtained were in agreement with the known shape of the sample.

Plasma Irregularity Production in the Polar Cap F-Region Ionosphere

NASA Astrophysics Data System (ADS)

Lamarche, Leslie

Plasma in the Earth's ionosphere is highly irregular on scales ranging between a few centimeters and hundreds of kilometers. Small-scale irregularities or plasma waves can scatter radio waves resulting in a loss of signal for navigation and communication networks. The polar region is particularly susceptible to strong disturbances due to its direct connection with the Sun's magnetic field and energetic particles. In this thesis, factors that contribute to the production of decameter-scale plasma irregularities in the polar F region ionosphere are investigated. Both global and local control of irregularity production are studied, i.e. we consider global solar control through solar illumination and solar wind as well as much more local control by plasma density gradients and convection electric field. In the first experimental study, solar control of irregularity production is investigated using the Super Dual Auroral Radar Network (SuperDARN) radar at McMurdo, Antarctica. The occurrence trends for irregularities are analyzed statistically and a model is developed that describes the location of radar echoes within the radar's field-of-view. The trends are explained through variations in background plasma density with solar illumination affecting radar beam propagation. However, it is found that the irregularity occurrence during the night is higher than expected from ray tracing simulations based on a standard ionospheric density model. The high occurrence at night implies an additional source of plasma density and it is proposed that large-scale density enhancements called polar patches may be the source of this density. Additionally, occurrence maximizes around the terminator due to different competing irregularity production processes that favor a more or less sunlit ionosphere. The second study is concerned with modeling irregularity characteristics near a large-scale density gradient reversal, such as those expected near polar patches, with a particular focus on the asymmetry of the irregularity growth rate across the gradient reversal. Directional dependencies on the plasma density gradient, plasma drift, and wavevector are analyzed in the context of the recently developed general fluid theory of the gradient-drift instability. In the ionospheric F region, the strongest asymmetry is found when an elongated structure is oriented along the radar's boresight and moving perpendicular to its direction of elongation. These results have important implications for finding optimal configurations for oblique-scanning ionospheric radars such as SuperDARN to observe gradient reversals. To test the predictions of the developed model and the general theory of the gradient-drift instability, an experimental investigation is presented focusing on decameter-scale irregularities near a polar patch and the previously uninvestigated directional dependence of irregularity characteristics. Backscatter power and occurrence of irregularities are analyzed using measurements from the SuperDARN radar at Rankin Inlet, Canada, while background density gradients and convection electric fields are found from the north face of the Resolute Bay Incoherent Scatter Radar. It is shown that irregularity occurrence tends to follow the expected trends better than irregularity power, suggesting that while the gradient-drift instability may be a dominant process in generating small-scale irregularities, other mechanisms such as a shear-driven instability or nonlinear process may exert greater control over their intensity. It is concluded from this body of work that the production of small-scale plasma irregularities in the polar F-region ionosphere is controlled both by global factors such as solar illumination as well as local plasma density gradients and electric fields. In general, linear gradient-drift instability theory describes small-scale irregularity production well, particularly for low-amplitude perturbations. The production of irregularities is complex, and while ground-based radars are invaluable tools to study the ionosphere, care must be taken to interpret results correctly.

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

PubMed

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

Thermal stability of mullite RMn₂O₅ (R  =  Bi, Y, Pr, Sm or Gd): combined density functional theory and experimental study.

PubMed

Li, Chenzhe; Thampy, Sampreetha; Zheng, Yongping; Kweun, Joshua M; Ren, Yixin; Chan, Julia Y; Kim, Hanchul; Cho, Maenghyo; Kim, Yoon Young; Hsu, Julia W P; Cho, Kyeongjae

2016-03-31

Understanding and effectively predicting the thermal stability of ternary transition metal oxides with heavy elements using first principle simulations are vital for understanding performance of advanced materials. In this work, we have investigated the thermal stability of mullite RMn2O5 (R  =  Bi, Pr, Sm, or Gd) structures by constructing temperature phase diagrams using an efficient mixed generalized gradient approximation (GGA) and the GGA  +  U method. Simulation predicted stability regions without corrections on heavy elements show a 4-200 K underestimation compared to our experimental results. We have found the number of d/f electrons in the heavy elements shows a linear relationship with the prediction deviation. Further correction on the strongly correlated electrons in heavy elements could significantly reduce the prediction deviations. Our corrected simulation results demonstrate that further correction of R-site elements in RMn2O5 could effectively reduce the underestimation of the density functional theory-predicted decomposition temperature to within 30 K. Therefore, it could produce an accurate thermal stability prediction for complex ternary transition metal oxide compounds with heavy elements.

The RPA Atomization Energy Puzzle.

PubMed

Ruzsinszky, Adrienn; Perdew, John P; Csonka, Gábor I

2010-01-12

There is current interest in the random phase approximation (RPA), a "fifth-rung" density functional for the exchange-correlation energy. RPA has full exact exchange and constructs the correlation with the help of the unoccupied Kohn-Sham orbitals. In many cases (uniform electron gas, jellium surface, and free atom), the correction to RPA is a short-ranged effect that is captured by a local spin density approximation (LSDA) or a generalized gradient approximation (GGA). Nonempirical density functionals for the correction to RPA were constructed earlier at the LSDA and GGA levels (RPA+), but they are constructed here at the fully nonlocal level (RPA++), using the van der Waals density functional (vdW-DF) of Langreth, Lundqvist, and collaborators. While they make important and helpful corrections to RPA total and ionization energies of free atoms, they correct the RPA atomization energies of molecules by only about 1 kcal/mol. Thus, it is puzzling that RPA atomization energies are, on average, about 10 kcal/mol lower than those of accurate values from experiment. We find here that a hybrid of 50% Perdew-Burke-Ernzerhof GGA with 50% RPA+ yields atomization energies much more accurate than either one does alone. This suggests a solution to the puzzle: While the proper correction to RPA is short-ranged in some systems, its contribution to the correlation hole can spread out in a molecule with multiple atomic centers, canceling part of the spread of the exact exchange hole (more so than in RPA or RPA+), making the true exchange-correlation hole more localized than in RPA or RPA+. This effect is not captured even by the vdW-DF nonlocality, but it requires the different kind of full nonlocality present in a hybrid functional.

Practical estimate of gradient nonlinearity for implementation of apparent diffusion coefficient bias correction.

PubMed

Malkyarenko, Dariya I; Chenevert, Thomas L

2014-12-01

To describe an efficient procedure to empirically characterize gradient nonlinearity and correct for the corresponding apparent diffusion coefficient (ADC) bias on a clinical magnetic resonance imaging (MRI) scanner. Spatial nonlinearity scalars for individual gradient coils along superior and right directions were estimated via diffusion measurements of an isotropicic e-water phantom. Digital nonlinearity model from an independent scanner, described in the literature, was rescaled by system-specific scalars to approximate 3D bias correction maps. Correction efficacy was assessed by comparison to unbiased ADC values measured at isocenter. Empirically estimated nonlinearity scalars were confirmed by geometric distortion measurements of a regular grid phantom. The applied nonlinearity correction for arbitrarily oriented diffusion gradients reduced ADC bias from 20% down to 2% at clinically relevant offsets both for isotropic and anisotropic media. Identical performance was achieved using either corrected diffusion-weighted imaging (DWI) intensities or corrected b-values for each direction in brain and ice-water. Direction-average trace image correction was adequate only for isotropic medium. Empiric scalar adjustment of an independent gradient nonlinearity model adequately described DWI bias for a clinical scanner. Observed efficiency of implemented ADC bias correction quantitatively agreed with previous theoretical predictions and numerical simulations. The described procedure provides an independent benchmark for nonlinearity bias correction of clinical MRI scanners.

Optical tomography for flow visualization of the density field around a revolving helicopter rotor blade

NASA Technical Reports Server (NTRS)

Snyder, R.; Hesselink, L.

1984-01-01

In this paper, a tomographic procedure for reconstructing the density field around a helicopter rotor blade tip from remote optical line-of-sight measurements is discussed. Numerical model studies have been carried out to investigate the influence of the number of available views, limited width viewing, and ray bending on the reconstruction. Performance is measured in terms of the mean-square error. It is found that very good reconstructions can be obtained using only a small number of views even when the width of view is smaller than the spatial extent of the object. An iterative procedure is used to correct for ray bending due to refraction associated with the sharp density gradients (shocks).

Combining Step Gradients and Linear Gradients in Density.

PubMed

Kumar, Ashok A; Walz, Jenna A; Gonidec, Mathieu; Mace, Charles R; Whitesides, George M

2015-06-16

Combining aqueous multiphase systems (AMPS) and magnetic levitation (MagLev) provides a method to produce hybrid gradients in apparent density. AMPS—solutions of different polymers, salts, or surfactants that spontaneously separate into immiscible but predominantly aqueous phases—offer thermodynamically stable steps in density that can be tuned by the concentration of solutes. MagLev—the levitation of diamagnetic objects in a paramagnetic fluid within a magnetic field gradient—can be arranged to provide a near-linear gradient in effective density where the height of a levitating object above the surface of the magnet corresponds to its density; the strength of the gradient in effective density can be tuned by the choice of paramagnetic salt and its concentrations and by the strength and gradient in the magnetic field. Including paramagnetic salts (e.g., MnSO4 or MnCl2) in AMPS, and placing them in a magnetic field gradient, enables their use as media for MagLev. The potential to create large steps in density with AMPS allows separations of objects across a range of densities. The gradients produced by MagLev provide resolution over a continuous range of densities. By combining these approaches, mixtures of objects with large differences in density can be separated and analyzed simultaneously. Using MagLev to add an effective gradient in density also enables tuning the range of densities captured at an interface of an AMPS by simply changing the position of the container in the magnetic field. Further, by creating AMPS in which phases have different concentrations of paramagnetic ions, the phases can provide different resolutions in density. These results suggest that combining steps in density with gradients in density can enable new classes of separations based on density.

Recent assimilation developments of FOAM the Met Office ocean forecast system

NASA Astrophysics Data System (ADS)

Lea, Daniel; Martin, Matthew; Waters, Jennifer; Mirouze, Isabelle; While, James; King, Robert

2015-04-01

FOAM is the Met Office's operational ocean forecasting system. This system comprises a range of models from a 1/4 degree resolution global to 1/12 degree resolution regional models and shelf seas models at 7 km resolution. The system is made up of the ocean model NEMO (Nucleus for European Modeling of the Ocean), the Los Alomos sea ice model CICE and the NEMOVAR assimilation run in 3D-VAR FGAT mode. Work is ongoing to transition to both a higher resolution global ocean model at 1/12 degrees and to run FOAM in coupled models. The FOAM system generally performs well. One area of concern however is the performance in the tropics where spurious oscillations and excessive vertical velocity gradients are found after assimilation. NEMOVAR includes a balance operator which in the extra-tropics uses geostrophic balance to produce velocity increments which balance the density increments applied. In the tropics, however, the main balance is between the pressure gradients produced by the density gradient and the applied wind stress. A scheme is presented which aims to maintain this balance when increments are applied. Another issue in FOAM is that there are sometimes persistent temperature and salinity errors which are not effectively corrected by the assimilation. The standard NEMOVAR has a single correlation length scale based on the local Rossby radius. This means that observations in the extra tropics have influence on the model only on short length-scales. In order to maximise the information extracted from the observations and to correct large scale model biases a multiple correlation length-scale scheme has been developed. This includes a larger length scale which spreads observation information further. Various refinements of the scheme are also explored including reducing the longer length scale component at the edge of the sea ice and in areas with high potential vorticity gradients. A related scheme which varies the correlation length scale in the shelf seas is also described.

Simulation of Ultra-Small MOSFETs Using a 2-D Quantum-Corrected Drift-Diffusion Model

NASA Technical Reports Server (NTRS)

Biegel, Bryan A.; Rafferty, Conor S.; Yu, Zhiping; Dutton, Robert W.; Ancona, Mario G.; Saini, Subhash (Technical Monitor)

1998-01-01

We describe an electronic transport model and an implementation approach that respond to the challenges of device modeling for gigascale integration. We use the density-gradient (DG) transport model, which adds tunneling and quantum smoothing of carrier density profiles to the drift-diffusion model. We present the current implementation of the DG model in PROPHET, a partial differential equation solver developed by Lucent Technologies. This implementation approach permits rapid development and enhancement of models, as well as run-time modifications and model switching. We show that even in typical bulk transport devices such as P-N diodes and BJTs, DG quantum effects can significantly modify the I-V characteristics. Quantum effects are shown to be even more significant in small, surface transport devices, such as sub-0.1 micron MOSFETs. In thin-oxide MOS capacitors, we find that quantum effects may reduce gate capacitance by 25% or more. The inclusion of quantum effects in simulations dramatically improves the match between C-V simulations and measurements. Significant quantum corrections also occur in the I-V characteristics of short-channel MOSFETs due to the gate capacitance correction.

Planar isotropy of passive scalar turbulent mixing with a mean perpendicular gradient.

PubMed

Danaila, L; Dusek, J; Le Gal, P; Anselmet, F; Brun, C; Pumir, A

1999-08-01

A recently proposed evolution equation [Vaienti et al., Physica D 85, 405 (1994)] for the probability density functions (PDF's) of turbulent passive scalar increments obtained under the assumptions of fully three-dimensional homogeneity and isotropy is submitted to validation using direct numerical simulation (DNS) results of the mixing of a passive scalar with a nonzero mean gradient by a homogeneous and isotropic turbulent velocity field. It is shown that this approach leads to a quantitatively correct balance between the different terms of the equation, in a plane perpendicular to the mean gradient, at small scales and at large Péclet number. A weaker assumption of homogeneity and isotropy restricted to the plane normal to the mean gradient is then considered to derive an equation describing the evolution of the PDF's as a function of the spatial scale and the scalar increments. A very good agreement between the theory and the DNS data is obtained at all scales. As a particular case of the theory, we derive a generalized form for the well-known Yaglom equation (the isotropic relation between the second-order moments for temperature increments and the third-order velocity-temperature mixed moments). This approach allows us to determine quantitatively how the integral scale properties influence the properties of mixing throughout the whole range of scales. In the simple configuration considered here, the PDF's of the scalar increments perpendicular to the mean gradient can be theoretically described once the sources of inhomogeneity and anisotropy at large scales are correctly taken into account.

Analysis and correction of gradient nonlinearity bias in apparent diffusion coefficient measurements.

PubMed

Malyarenko, Dariya I; Ross, Brian D; Chenevert, Thomas L

2014-03-01

Gradient nonlinearity of MRI systems leads to spatially dependent b-values and consequently high non-uniformity errors (10-20%) in apparent diffusion coefficient (ADC) measurements over clinically relevant field-of-views. This work seeks practical correction procedure that effectively reduces observed ADC bias for media of arbitrary anisotropy in the fewest measurements. All-inclusive bias analysis considers spatial and time-domain cross-terms for diffusion and imaging gradients. The proposed correction is based on rotation of the gradient nonlinearity tensor into the diffusion gradient frame where spatial bias of b-matrix can be approximated by its Euclidean norm. Correction efficiency of the proposed procedure is numerically evaluated for a range of model diffusion tensor anisotropies and orientations. Spatial dependence of nonlinearity correction terms accounts for the bulk (75-95%) of ADC bias for FA = 0.3-0.9. Residual ADC non-uniformity errors are amplified for anisotropic diffusion. This approximation obviates need for full diffusion tensor measurement and diagonalization to derive a corrected ADC. Practical scenarios are outlined for implementation of the correction on clinical MRI systems. The proposed simplified correction algorithm appears sufficient to control ADC non-uniformity errors in clinical studies using three orthogonal diffusion measurements. The most efficient reduction of ADC bias for anisotropic medium is achieved with non-lab-based diffusion gradients. Copyright © 2013 Wiley Periodicals, Inc.

Analysis and correction of gradient nonlinearity bias in ADC measurements

PubMed Central

Malyarenko, Dariya I.; Ross, Brian D.; Chenevert, Thomas L.

2013-01-01

Purpose Gradient nonlinearity of MRI systems leads to spatially-dependent b-values and consequently high non-uniformity errors (10–20%) in ADC measurements over clinically relevant field-of-views. This work seeks practical correction procedure that effectively reduces observed ADC bias for media of arbitrary anisotropy in the fewest measurements. Methods All-inclusive bias analysis considers spatial and time-domain cross-terms for diffusion and imaging gradients. The proposed correction is based on rotation of the gradient nonlinearity tensor into the diffusion gradient frame where spatial bias of b-matrix can be approximated by its Euclidean norm. Correction efficiency of the proposed procedure is numerically evaluated for a range of model diffusion tensor anisotropies and orientations. Results Spatial dependence of nonlinearity correction terms accounts for the bulk (75–95%) of ADC bias for FA = 0.3–0.9. Residual ADC non-uniformity errors are amplified for anisotropic diffusion. This approximation obviates need for full diffusion tensor measurement and diagonalization to derive a corrected ADC. Practical scenarios are outlined for implementation of the correction on clinical MRI systems. Conclusions The proposed simplified correction algorithm appears sufficient to control ADC non-uniformity errors in clinical studies using three orthogonal diffusion measurements. The most efficient reduction of ADC bias for anisotropic medium is achieved with non-lab-based diffusion gradients. PMID:23794533

Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruiz Ruiz, J.; White, A. E.; Ren, Y.

2015-12-15

Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which ismore » shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.« less

Constraints on the Cosmic-Ray Density Gradient beyond the Solar Circle from Fermi γ-ray Observations of the Third Galactic Quadrant

DOE PAGES

Ackermann, M.; Ajello, M.; Baldini, L.; ...

2010-12-17

Here,we report an analysis of the interstellar γ-ray emission in the third Galactic quadrant measured by the Fermi Large Area Telescope. The window encompassing the Galactic plane from longitude 210° to 250° has kinematically well-defined segments of the Local and the Perseus arms, suitable to study the cosmic-ray (CR) densities across the outer Galaxy. We measure no large gradient with Galactocentric distance of the γ-ray emissivities per interstellar H atom over the regions sampled in this study. The gradient depends, however, on the optical depth correction applied to derive the H I column densities. No significant variations are found inmore » the interstellar spectra in the outer Galaxy, indicating similar shapes of the CR spectrum up to the Perseus arm for particles with GeV to tens of GeV energies. The emissivity as a function of Galactocentric radius does not show a large enhancement in the spiral arms with respect to the interarm region. The measured emissivity gradient is flatter than expectations based on a CR propagation model using the radial distribution of supernova remnants and uniform diffusion properties. In this context, observations require a larger halo size and/or a flatter CR source distribution than usually assumed. The molecular mass calibrating ratio, X CO = N(H 2)/W CO, is found to be (2.08 ± 0.11) × 10 20 cm -2(K km s –1) –1 in the Local arm clouds and is not significantly sensitive to the choice of H I spin temperature. No significant variations are found for clouds in the interarm region.« less

Correction of geometric distortion in Propeller echo planar imaging using a modified reversed gradient approach.

PubMed

Chang, Hing-Chiu; Chuang, Tzu-Chao; Lin, Yi-Ru; Wang, Fu-Nien; Huang, Teng-Yi; Chung, Hsiao-Wen

2013-04-01

This study investigates the application of a modified reversed gradient algorithm to the Propeller-EPI imaging method (periodically rotated overlapping parallel lines with enhanced reconstruction based on echo-planar imaging readout) for corrections of geometric distortions due to the EPI readout. Propeller-EPI acquisition was executed with 360-degree rotational coverage of the k-space, from which the image pairs with opposite phase-encoding gradient polarities were extracted for reversed gradient geometric and intensity corrections. The spatial displacements obtained on a pixel-by-pixel basis were fitted using a two-dimensional polynomial followed by low-pass filtering to assure correction reliability in low-signal regions. Single-shot EPI images were obtained on a phantom, whereas high spatial resolution T2-weighted and diffusion tensor Propeller-EPI data were acquired in vivo from healthy subjects at 3.0 Tesla, to demonstrate the effectiveness of the proposed algorithm. Phantom images show success of the smoothed displacement map concept in providing improvements of the geometric corrections at low-signal regions. Human brain images demonstrate prominently superior reconstruction quality of Propeller-EPI images with modified reversed gradient corrections as compared with those obtained without corrections, as evidenced from verification against the distortion-free fast spin-echo images at the same level. The modified reversed gradient method is an effective approach to obtain high-resolution Propeller-EPI images with substantially reduced artifacts.

Density Gradients in Chemistry Teaching

ERIC Educational Resources Information Center

Miller, P. J.

1972-01-01

Outlines experiments in which a density gradient might be used to advantage. A density gradient consists of a column of liquid, the composition and density of which varies along its length. The procedure can be used in analysis of solutions and mixtures and in density measures of solids. (Author/TS)

Fast conjugate phase image reconstruction based on a Chebyshev approximation to correct for B0 field inhomogeneity and concomitant gradients.

PubMed

Chen, Weitian; Sica, Christopher T; Meyer, Craig H

2008-11-01

Off-resonance effects can cause image blurring in spiral scanning and various forms of image degradation in other MRI methods. Off-resonance effects can be caused by both B0 inhomogeneity and concomitant gradient fields. Previously developed off-resonance correction methods focus on the correction of a single source of off-resonance. This work introduces a computationally efficient method of correcting for B0 inhomogeneity and concomitant gradients simultaneously. The method is a fast alternative to conjugate phase reconstruction, with the off-resonance phase term approximated by Chebyshev polynomials. The proposed algorithm is well suited for semiautomatic off-resonance correction, which works well even with an inaccurate or low-resolution field map. The proposed algorithm is demonstrated using phantom and in vivo data sets acquired by spiral scanning. Semiautomatic off-resonance correction alone is shown to provide a moderate amount of correction for concomitant gradient field effects, in addition to B0 imhomogeneity effects. However, better correction is provided by the proposed combined method. The best results were produced using the semiautomatic version of the proposed combined method.

Spiral MRI on a 9.4T Vertical-bore Superconducting Magnet Using Unshielded and Self-shielded Gradient Coils

PubMed Central

Kodama, Nao; Setoi, Ayana; Kose, Katsumi

2018-01-01

Spiral MRI sequences were developed for a 9.4T vertical standard bore (54 mm) superconducting magnet using unshielded and self-shielded gradient coils. Clear spiral images with 64-shot scan were obtained with the self-shielded gradient coil, but severe shading artifacts were observed for the spiral-scan images acquired with the unshielded gradient coil. This shading artifact was successfully corrected with a phase-correction technique using reference scans that we developed based on eddy current field measurements. We therefore concluded that spiral imaging sequences can be installed even for unshielded gradient coils if phase corrections are performed using the reference scans. PMID:28367906

Spiral MRI on a 9.4T Vertical-bore Superconducting Magnet Using Unshielded and Self-shielded Gradient Coils.

PubMed

Kodama, Nao; Setoi, Ayana; Kose, Katsumi

2018-04-10

Spiral MRI sequences were developed for a 9.4T vertical standard bore (54 mm) superconducting magnet using unshielded and self-shielded gradient coils. Clear spiral images with 64-shot scan were obtained with the self-shielded gradient coil, but severe shading artifacts were observed for the spiral-scan images acquired with the unshielded gradient coil. This shading artifact was successfully corrected with a phase-correction technique using reference scans that we developed based on eddy current field measurements. We therefore concluded that spiral imaging sequences can be installed even for unshielded gradient coils if phase corrections are performed using the reference scans.

Validating Experimental and Theoretical Langmuir Probe Analyses

NASA Astrophysics Data System (ADS)

Pilling, Lawrence Stuart; Carnegie, Dale

2004-11-01

Analysis of Langmuir probe characteristics contains a paradox in that it is unknown a priori which theory is applicable before it is applied. Often theories are assumed to be correct when certain criteria are met although they may not validate the approach used. We have analysed the Langmuir probe data from cylindrical double and single probes acquired from a DC discharge plasma over a wide variety of conditions. This discharge contains a dual temperature distribution and hence fitting a theoretically generated curve is impractical. To determine the densities an examination of the current theories was necessary. For the conditions where the probe radius is the same order of magnitude as the Debye length, the gradient expected for orbital motion limited (OML) is approximately the same as the radial motion gradients. An analysis of the gradients from the radial motion theory was able to resolve the differences from the OML gradient value of two. The method was also able to determine whether radial or OML theories applied without knowledge of the electron temperature. Only the position of the space charge potential is necessary to determine the applicable theory.

A novel technique for real-time estimation of edge pedestal density gradients via reflectometer time delay data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeng, L., E-mail: zeng@fusion.gat.com; Doyle, E. J.; Rhodes, T. L.

2016-11-15

A new model-based technique for fast estimation of the pedestal electron density gradient has been developed. The technique uses ordinary mode polarization profile reflectometer time delay data and does not require direct profile inversion. Because of its simple data processing, the technique can be readily implemented via a Field-Programmable Gate Array, so as to provide a real-time density gradient estimate, suitable for use in plasma control systems such as envisioned for ITER, and possibly for DIII-D and Experimental Advanced Superconducting Tokamak. The method is based on a simple edge plasma model with a linear pedestal density gradient and low scrape-off-layermore » density. By measuring reflectometer time delays for three adjacent frequencies, the pedestal density gradient can be estimated analytically via the new approach. Using existing DIII-D profile reflectometer data, the estimated density gradients obtained from the new technique are found to be in good agreement with the actual density gradients for a number of dynamic DIII-D plasma conditions.« less

Correction of geometric distortion in Propeller echo planar imaging using a modified reversed gradient approach

PubMed Central

Chang, Hing-Chiu; Chuang, Tzu-Chao; Wang, Fu-Nien; Huang, Teng-Yi; Chung, Hsiao-Wen

2013-01-01

Objective This study investigates the application of a modified reversed gradient algorithm to the Propeller-EPI imaging method (periodically rotated overlapping parallel lines with enhanced reconstruction based on echo-planar imaging readout) for corrections of geometric distortions due to the EPI readout. Materials and methods Propeller-EPI acquisition was executed with 360-degree rotational coverage of the k-space, from which the image pairs with opposite phase-encoding gradient polarities were extracted for reversed gradient geometric and intensity corrections. The spatial displacements obtained on a pixel-by-pixel basis were fitted using a two-dimensional polynomial followed by low-pass filtering to assure correction reliability in low-signal regions. Single-shot EPI images were obtained on a phantom, whereas high spatial resolution T2-weighted and diffusion tensor Propeller-EPI data were acquired in vivo from healthy subjects at 3.0 Tesla, to demonstrate the effectiveness of the proposed algorithm. Results Phantom images show success of the smoothed displacement map concept in providing improvements of the geometric corrections at low-signal regions. Human brain images demonstrate prominently superior reconstruction quality of Propeller-EPI images with modified reversed gradient corrections as compared with those obtained without corrections, as evidenced from verification against the distortion-free fast spin-echo images at the same level. Conclusions The modified reversed gradient method is an effective approach to obtain high-resolution Propeller-EPI images with substantially reduced artifacts. PMID:23630654

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

PubMed

Blood-Forsythe, Martin A; Markovich, Thomas; DiStasio, Robert A; Car, Roberto; Aspuru-Guzik, Alán

2016-03-01

An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density functional theory (DFT) is the range-separated many-body dispersion (MBD) method [A. Ambrosetti et al. , J. Chem. Phys. , 2014, 140 , 18A508], in which the correlation energy is modeled at short-range by a semi-local density functional and at long-range by a model system of coupled quantum harmonic oscillators. In this work, we develop analytical gradients of the MBD energy with respect to nuclear coordinates, including all implicit coordinate dependencies arising from the partitioning of the charge density into Hirshfeld effective volumes. To demonstrate the efficiency and accuracy of these MBD gradients for geometry optimizations of systems with intermolecular and intramolecular interactions, we optimized conformers of the benzene dimer and isolated small peptides with aromatic side-chains. We find excellent agreement with the wavefunction theory reference geometries of these systems (at a fraction of the computational cost) and find that MBD consistently outperforms the popular TS and D3(BJ) dispersion corrections. To demonstrate the performance of the MBD model on a larger system with supramolecular interactions, we optimized the C 60 @C 60 H 28 buckyball catcher host-guest complex. In our analysis, we also find that neglecting the implicit nuclear coordinate dependence arising from the charge density partitioning, as has been done in prior numerical treatments, leads to an unacceptable error in the MBD forces, with relative errors of ∼20% (on average) that can extend well beyond 100%.

PANCHROMATIC HUBBLE ANDROMEDA TREASURY. XII. MAPPING STELLAR METALLICITY DISTRIBUTIONS IN M31

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gregersen, Dylan; Seth, Anil C.; Williams, Benjamin F.

We present a study of spatial variations in the metallicity of old red giant branch stars in the Andromeda galaxy. Photometric metallicity estimates are derived by interpolating isochrones for over seven million stars in the Panchromatic Hubble Andromeda Treasury (PHAT) survey. This is the first systematic study of stellar metallicities over the inner 20 kpc of Andromeda’s galactic disk. We see a clear metallicity gradient of −0.020 ± 0.004 dex kpc{sup −1} from ∼4–20 kpc assuming a constant red giant branch age. This metallicity gradient is derived after correcting for the effects of photometric bias and completeness and dust extinction, and ismore » quite insensitive to these effects. The unknown age gradient in M31's disk creates the dominant systematic uncertainty in our derived metallicity gradient. However, spectroscopic analyses of galaxies similar to M31 show that they typically have small age gradients that make this systematic error comparable to the 1σ error on our metallicity gradient measurement. In addition to the metallicity gradient, we observe an asymmetric local enhancement in metallicity at radii of 3–6 kpc that appears to be associated with Andromeda’s elongated bar. This same region also appears to have an enhanced stellar density and velocity dispersion.« less

Connections between density, wall-normal velocity, and coherent structure in a heated turbulent boundary layer

NASA Astrophysics Data System (ADS)

Saxton-Fox, Theresa; Gordeyev, Stanislav; Smith, Adam; McKeon, Beverley

2015-11-01

Strong density gradients associated with turbulent structure were measured in a mildly heated turbulent boundary layer using an optical sensor (Malley probe). The Malley probe measured index of refraction gradients integrated along the wall-normal direction, which, due to the proportionality of index of refraction and density in air, was equivalently an integral measure of density gradients. The integral output was observed to be dominated by strong, localized density gradients. Conditional averaging and Pearson correlations identified connections between the streamwise gradient of density and the streamwise gradient of wall-normal velocity. The trends were suggestive of a process of pick-up and transport of heat away from the wall. Additionally, by considering the density field as a passive marker of structure, the role of the wall-normal velocity in shaping turbulent structure in a sheared flow was examined. Connections were developed between sharp gradients in the density and flow fields and strong vertical velocity fluctuations. This research is made possible by the Department of Defense through the National Defense & Engineering Graduate Fellowship (NDSEG) Program and by the Air Force Office of Scientific Research Grant # FA9550-12-1-0060.

Fast conjugate phase image reconstruction based on a Chebyshev approximation to correct for B0 field inhomogeneity and concomitant gradients

PubMed Central

Chen, Weitian; Sica, Christopher T.; Meyer, Craig H.

2008-01-01

Off-resonance effects can cause image blurring in spiral scanning and various forms of image degradation in other MRI methods. Off-resonance effects can be caused by both B0 inhomogeneity and concomitant gradient fields. Previously developed off-resonance correction methods focus on the correction of a single source of off-resonance. This work introduces a computationally efficient method of correcting for B0 inhomogeneity and concomitant gradients simultaneously. The method is a fast alternative to conjugate phase reconstruction, with the off-resonance phase term approximated by Chebyshev polynomials. The proposed algorithm is well suited for semiautomatic off-resonance correction, which works well even with an inaccurate or low-resolution field map. The proposed algorithm is demonstrated using phantom and in vivo data sets acquired by spiral scanning. Semiautomatic off-resonance correction alone is shown to provide a moderate amount of correction for concomitant gradient field effects, in addition to B0 imhomogeneity effects. However, better correction is provided by the proposed combined method. The best results were produced using the semiautomatic version of the proposed combined method. PMID:18956462

Autocalibrating motion-corrected wave-encoding for highly accelerated free-breathing abdominal MRI.

PubMed

Chen, Feiyu; Zhang, Tao; Cheng, Joseph Y; Shi, Xinwei; Pauly, John M; Vasanawala, Shreyas S

2017-11-01

To develop a motion-robust wave-encoding technique for highly accelerated free-breathing abdominal MRI. A comprehensive 3D wave-encoding-based method was developed to enable fast free-breathing abdominal imaging: (a) auto-calibration for wave-encoding was designed to avoid extra scan for coil sensitivity measurement; (b) intrinsic butterfly navigators were used to track respiratory motion; (c) variable-density sampling was included to enable compressed sensing; (d) golden-angle radial-Cartesian hybrid view-ordering was incorporated to improve motion robustness; and (e) localized rigid motion correction was combined with parallel imaging compressed sensing reconstruction to reconstruct the highly accelerated wave-encoded datasets. The proposed method was tested on six subjects and image quality was compared with standard accelerated Cartesian acquisition both with and without respiratory triggering. Inverse gradient entropy and normalized gradient squared metrics were calculated, testing whether image quality was improved using paired t-tests. For respiratory-triggered scans, wave-encoding significantly reduced residual aliasing and blurring compared with standard Cartesian acquisition (metrics suggesting P < 0.05). For non-respiratory-triggered scans, the proposed method yielded significantly better motion correction compared with standard motion-corrected Cartesian acquisition (metrics suggesting P < 0.01). The proposed methods can reduce motion artifacts and improve overall image quality of highly accelerated free-breathing abdominal MRI. Magn Reson Med 78:1757-1766, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Imprinting high-gradient topographical structures onto optical surfaces using magnetorheological finishing: manufacturing corrective optical elements for high-power laser applications.

PubMed

Menapace, Joseph A; Ehrmann, Paul E; Bayramian, Andrew J; Bullington, Amber; Di Nicola, Jean-Michel G; Haefner, Constantin; Jarboe, Jeffrey; Marshall, Christopher; Schaffers, Kathleen I; Smith, Cal

2016-07-01

Corrective optical elements form an important part of high-precision optical systems. We have developed a method to manufacture high-gradient corrective optical elements for high-power laser systems using deterministic magnetorheological finishing (MRF) imprinting technology. Several process factors need to be considered for polishing ultraprecise topographical structures onto optical surfaces using MRF. They include proper selection of MRF removal function and wheel sizes, detailed MRF tool and interferometry alignment, and optimized MRF polishing schedules. Dependable interferometry also is a key factor in high-gradient component manufacture. A wavefront attenuating cell, which enables reliable measurement of gradients beyond what is attainable using conventional interferometry, is discussed. The results of MRF imprinting a 23 μm deep structure containing gradients over 1.6 μm / mm onto a fused-silica window are presented as an example of the technique's capabilities. This high-gradient element serves as a thermal correction plate in the high-repetition-rate advanced petawatt laser system currently being built at Lawrence Livermore National Laboratory.

Imprinting high-gradient topographical structures onto optical surfaces using magnetorheological finishing: Manufacturing corrective optical elements for high-power laser applications

DOE PAGES

Menapace, Joseph A.; Ehrmann, Paul E.; Bayramian, Andrew J.; ...

2016-03-15

Corrective optical elements form an important part of high-precision optical systems. We have developed a method to manufacture high-gradient corrective optical elements for high-power laser systems using deterministic magnetorheological finishing (MRF) imprinting technology. Several process factors need to be considered for polishing ultraprecise topographical structures onto optical surfaces using MRF. They include proper selection of MRF removal function and wheel sizes, detailed MRF tool and interferometry alignment, and optimized MRF polishing schedules. Dependable interferometry also is a key factor in high-gradient component manufacture. A wavefront attenuating cell, which enables reliable measurement of gradients beyond what is attainable using conventional interferometry,more » is discussed. The results of MRF imprinting a 23 μm deep structure containing gradients over 1.6 μm / mm onto a fused-silica window are presented as an example of the technique’s capabilities. As a result, this high-gradient element serves as a thermal correction plate in the high-repetition-rate advanced petawatt laser system currently being built at Lawrence Livermore National Laboratory.« less

Orbital measurements of the Earth's radiation budget during the first decade of the space program

NASA Technical Reports Server (NTRS)

Bandeen, W. R.

1982-01-01

The instrumentation and data analysis methods applied to data from the Explorer 7, TIROS 2, 3, 4, and 7, and Nimbus 2 and 3 experimental satellites are summarized. Problems encountered in analyzing these data included: determining the value of the solar constant, inaccuracies introduced by degradation of the sensors in orbit, the need to infer the total reflected and emitted radiation from filtered measurements, the development of corrections for anisotropy in order to determine the outgoing flux densities at the moment of measurement, and the development of corrections to account for diurnal variability. The corrections for long- and shortwave anisotropy and historical determinations of the solar constant and albedo are treated in detail. These early measurements indicated that the planetary albedo was lower, the emitted radiation higher, and the equator-to-pole gradient of net radiation greater than previously supposed.

Single fiber lignin distributions based on the density gradient column method

Treesearch

Brian Boyer; Alan W. Rudie

2007-01-01

The density gradient column method was used to determine the effects of uniform and non-uniform pulping processes on variation in individual fiber lignin concentrations of the resulting pulps. A density gradient column uses solvents of different densities and a mixing process to produce a column of liquid with a smooth transition from higher density at the bottom to...

Distortion correction of echo-planar diffusion-weighted images of uterine cervix.

PubMed

deSouza, Nandita M; Orton, Matthew; Downey, Kate; Morgan, Veronica A; Collins, David J; Giles, Sharon L; Payne, Geoffrey S

2016-05-01

To investigate the clinical utility of the reverse gradient algorithm in correcting distortions in diffusion-weighted images of the cervix and for increasing diagnostic performance. Forty-one patients ages 25-72 years (mean 40 ± 11 years) with suspected or early stage cervical cancer were imaged at 3T using an endovaginal coil. T2 -weighted (W) and diffusion-weighted images with right and left phase-encode gradient directions were obtained coronal to the cervix (b = 0, 100, 300, 500, 800 s mm(-2) ). Differences in angle of the endocervical canal to the x-axis between T2 W and right-gradient, left-gradient, and corrected images were measured. Uncorrected and corrected images were assessed for diagnostic performance when viewed together with T2 W images by two independent observers against subsequent histology. The angles of the endocervical canal relative to the x-axis were significantly different between the T2 W images and the right-gradient images (P = 0.007), approached significance for left-gradient images (P = 0.055), and were not significantly different after correction (P = 0.95). Corrected images enabled a definitive diagnosis in 34% (n = 14) of patients classified as equivocal on uncorrected images. Tumor volume in this subset was 0.18 ± 0.44 cm(3) (mean ± SD; sensitivity of detection 100% [8/8], specificity 50% [3/6] for an experienced observer). Correction did not improve diagnostic performance for the less-experienced observer. Distortion-corrected diffusion-weighted images improved correspondence with T2 W images and diagnostic performance in a third of cases. © 2015 The Authors Journal of Magnetic Resonance Imaging published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine.

Forward calculation of gravity and its gradient using polyhedral representation of density interfaces: an application of spherical or ellipsoidal topographic gravity effect

NASA Astrophysics Data System (ADS)

Zhang, Yi; Chen, Chao

2018-02-01

A density interface modeling method using polyhedral representation is proposed to construct 3-D models of spherical or ellipsoidal interfaces such as the terrain surface of the Earth and applied to forward calculating gravity effect of topography and bathymetry for regional or global applications. The method utilizes triangular facets to fit undulation of the target interface. The model maintains almost equal accuracy and resolution at different locations of the globe. Meanwhile, the exterior gravitational field of the model, including its gravity and gravity gradients, is obtained simultaneously using analytic solutions. Additionally, considering the effect of distant relief, an adaptive computation process is introduced to reduce the computational burden. Then features and errors of the method are analyzed. Subsequently, the method is applied to an area for the ellipsoidal Bouguer shell correction as an example and the result is compared to existing methods, which shows our method provides high accuracy and great computational efficiency. Suggestions for further developments and conclusions are drawn at last.

Eliminating cubic terms in the pseudopotential lattice Boltzmann model for multiphase flow

NASA Astrophysics Data System (ADS)

Huang, Rongzong; Wu, Huiying; Adams, Nikolaus A.

2018-05-01

It is well recognized that there exist additional cubic terms of velocity in the lattice Boltzmann (LB) model based on the standard lattice. In this work, elimination of these cubic terms in the pseudopotential LB model for multiphase flow is investigated, where the force term and density gradient are considered. By retaining high-order (≥3 ) Hermite terms in the equilibrium distribution function and the discrete force term, as well as introducing correction terms in the LB equation, the additional cubic terms of velocity are entirely eliminated. With this technique, the computational simplicity of the pseudopotential LB model is well maintained. Numerical tests, including stationary and moving flat and circular interface problems, are carried out to show the effects of such cubic terms on the simulation of multiphase flow. It is found that the elimination of additional cubic terms is beneficial to reduce the numerical error, especially when the velocity is relatively large. Numerical results also suggest that these cubic terms mainly take effect in the interfacial region and that the density-gradient-related cubic terms are more important than the other cubic terms for multiphase flow.

Dynamic density functional theory with hydrodynamic interactions: theoretical development and application in the study of phase separation in gas-liquid systems.

PubMed

Kikkinides, E S; Monson, P A

2015-03-07

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.

Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kikkinides, E. S.; Monson, P. A.

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van dermore » Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.« less

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mardirossian, Narbe; Head-Gordon, Martin

2013-12-18

A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA) density functional with nonlocal correlation (VV10) is presented in this paper. Instead of truncating the B97-type power series inhomogeneity correction factors (ICF) for the exchange, same-spin correlation, and opposite-spin correlation functionals uniformly, all 16 383 combinations of the linear parameters up to fourth order (m = 4) are considered. These functionals are individually fit to a training set and the resulting parameters are validated on a primary test set in order to identify the 3 optimal ICF expansions. Through this procedure, it is discovered that the functional that performs best onmore » the training and primary test sets has 7 linear parameters, with 3 additional nonlinear parameters from range-separation and nonlocal correlation. The resulting density functional, ωB97X-V, is further assessed on a secondary test set, the parallel-displaced coronene dimer, as well as several geometry datasets. Finally and furthermore, the basis set dependence and integration grid sensitivity of ωB97X-V are analyzed and documented in order to facilitate the use of the functional.« less

A straightforward method for measuring the range of apparent density of microplastics.

PubMed

Li, Lingyun; Li, Mengmeng; Deng, Hua; Cai, Li; Cai, Huiwen; Yan, Beizhan; Hu, Jun; Shi, Huahong

2018-10-15

Density of microplastics has been regarded as the primary property that affect the distribution and bioavailability of microplastics in the water column. For measuring the density of microplastis, we developed a simple and rapid method based on density gradient solutions. In this study, we tested four solvents to make the density gradient solutions, i.e., ethanol (0.8 g/cm 3 ), ultrapure water (1.0 g/cm 3 ), saturated NaI (1.8 g/cm 3 ) and ZnCl 2 (1.8 g/cm 3 ). Density of microplastics was measured via observing the float or sink status in the density gradient solutions. We found that density gradient solutions made from ZnCl 2 had a larger uncertainty in measuring density than that from NaI, most likely due to a higher surface tension of ZnCl 2 solution. Solutions made from ethanol, ultrapure water, and NaI showed consistent density results with listed densities of commercial products, indicating that these density gradient solutions were suitable for measuring microplastics with a density range of 0.8-1.8 g/cm 3 . Copyright © 2018 Elsevier B.V. All rights reserved.

Density, structure, and dynamics of water: The effect of van der Waals interactions

NASA Astrophysics Data System (ADS)

Wang, Jue; Román-Pérez, G.; Soler, Jose M.; Artacho, Emilio; Fernández-Serra, M.-V.

2011-01-01

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

Validating experimental and theoretical Langmuir probe analyses

NASA Astrophysics Data System (ADS)

Pilling, L. S.; Carnegie, D. A.

2007-08-01

Analysis of Langmuir probe characteristics contains a paradox in that it is unknown a priori which theory is applicable before it is applied. Often theories are assumed to be correct when certain criteria are met although they may not validate the approach used. We have analysed the Langmuir probe data from cylindrical double and single probes acquired from a dc discharge plasma over a wide variety of conditions. This discharge contains a dual-temperature distribution and hence fitting a theoretically generated curve is impractical. To determine the densities, an examination of the current theories was necessary. For the conditions where the probe radius is the same order of magnitude as the Debye length, the gradient expected for orbital-motion limited (OML) is approximately the same as the radial-motion gradients. An analysis of the 'gradients' from the radial-motion theory was able to resolve the differences from the OML gradient value of two. The method was also able to determine whether radial or OML theories applied without knowledge of the electron temperature, or separation of the ion and electron contributions. Only the value of the space potential is necessary to determine the applicable theory.

Comparing simulation of plasma turbulence with experiment. II. Gyrokinetic simulations

NASA Astrophysics Data System (ADS)

Ross, David W.; Dorland, William

2002-12-01

The direct quantitative correspondence between theoretical predictions and the measured plasma fluctuations and transport is tested by performing nonlinear gyrokinetic simulations with the GS2 code. This is a continuation of previous work with gyrofluid simulations [D. W. Ross et al., Phys. Plasmas 9, 177 (2002)], and the same L-mode reference discharge in the DIII-D tokamak [J. L. Luxon and L. G. Davis, Fusion Technol. 8, 441 (1985)] is studied. The simulated turbulence is dominated by ion temperature gradient (ITG) modes, corrected by trapped-electron, passing-electron and impurity effects. The energy fluxes obtained in the gyrokinetic simulations are comparable to, even somewhat higher than, those of the earlier work, and the simulated ion thermal transport, corrected for E×B flow shear, exceeds the experimental value by more than a factor of 2. The simulation also overestimates the density fluctuation level. Varying the local temperature gradient shows a stiff response in the flux and an apparent up-shift from the linear mode threshold [A. M. Dimits et al., Phys. Plasmas 7, 969 (2000)]. This effect is insufficient, within the estimated error, to bring the results into conformity with the experiment.

Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials

NASA Astrophysics Data System (ADS)

Callewaert, Vincent; Saniz, Rolando; Barbiellini, Bernardo; Bansil, Arun; Partoens, Bart

2017-08-01

We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.

A modified gradient approach for the growth of low-density InAs quantum dot molecules by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Sharma, Nandlal; Reuter, Dirk

2017-11-01

Two vertically stacked quantum dots that are electronically coupled, so called quantum dot molecules, are of great interest for the realization of solid state building blocks for quantum communication networks. We present a modified gradient approach to realize InAs quantum dot molecules with a low areal density so that single quantum dot molecules can be optically addressed. The individual quantum dot layers were prepared by solid source molecular beam epitaxy depositing InAs on GaAs(100). The bottom quantum dot layer has been grown without substrate rotation resulting in an In-gradient across the surface, which translated into a density gradient with low quantum dot density in a certain region of the wafer. For the top quantum dot layer, separated from the bottom quantum dot layer by a 6 nm thick GaAs barrier, various InAs amounts were deposited without an In-gradient. In spite of the absence of an In-gradient, a pronounced density gradient is observed for the top quantum dots. Even for an In-amount slightly below the critical thickness for a single dot layer, a density gradient in the top quantum dot layer, which seems to reproduce the density gradient in the bottom layer, is observed. For more or less In, respectively, deviations from this behavior occur. We suggest that the obvious influence of the bottom quantum dot layer on the growth of the top quantum dots is due to the strain field induced by the buried dots.

Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method

NASA Astrophysics Data System (ADS)

Aykol, Muratahan; Doak, Jeff W.; Wolverton, C.

2017-06-01

We evaluate the energetic stabilities of white, red, and black allotropes of phosphorus using density functional theory (DFT) and hybrid functional methods, van der Waals (vdW) corrections (DFT+vdW and hybrid+vdW), vdW density functionals, and random phase approximation (RPA). We find that stability of black phosphorus over red-V (i.e., the violet form) is not ubiquitous among these methods, and the calculated enthalpies for the reaction phosphorus (red-V)→phosphorus (black) are scattered between -20 and 40 meV/atom. With local density and generalized gradient approximations, and hybrid functionals, mean absolute errors (MAEs) in densities of P allotropes relative to experiments are found to be around 10%-25%, whereas with vdW-inclusive methods, MAEs in densities drop below ˜5 %. While the inconsistency among the density functional methods could not shed light on the stability puzzle of black versus red phosphorus, comparison of their accuracy in predicting densities and the supplementary RPA results on relative stabilities indicate that opposite to the common belief, black and red phosphorus are almost degenerate, or the red-V (violet) form of phosphorus might even be the ground state.

The Effect of Concomitant Fields in Fast Spin Echo Acquisition on Asymmetric MRI Gradient Systems

PubMed Central

Tao, Shengzhen; Weavers, Paul T.; Trzasko, Joshua D.; Huston, John; Shu, Yunhong; Gray, Erin M.; Foo, Thomas K.F.; Bernstein, Matt A.

2017-01-01

Purpose To investigate the effect of the asymmetric gradient concomitant fields (CF) with zeroth and first-order spatial dependence on fast/turbo spin-echo acquisitions, and to demonstrate the effectiveness of their real-time compensation. Methods After briefly reviewing the CF produced by asymmetric gradients, the effects of the additional zeroth and first-order CFs on these systems are investigated using extended-phase graph simulations. Phantom and in vivo experiments are performed to corroborate the simulation. Experiments are performed before and after the real-time compensations using frequency tracking and gradient pre-emphasis to demonstrate their effectiveness in correcting the additional CFs. The interaction between the CFs and prescan-based correction to compensate for eddy currents is also investigated. Results It is demonstrated that, unlike the second-order CFs on conventional gradients, the additional zeroth/first-order CFs on asymmetric gradients cause substantial signal loss and dark banding in fast spin-echo acquisitions within a typical brain-scan field of view. They can confound the prescan correction for eddy currents and degrade image quality. Performing real-time compensation successfully eliminates the artifacts. Conclusions We demonstrate that the zeroth/first-order CFs specific to asymmetric gradients can cause substantial artifacts, including signal loss and dark bands for brain imaging. These effects can be corrected using real-time compensation. PMID:28643408

Engineering zonal cartilage through bioprinting collagen type II hydrogel constructs with biomimetic chondrocyte density gradient.

PubMed

Ren, Xiang; Wang, Fuyou; Chen, Cheng; Gong, Xiaoyuan; Yin, Li; Yang, Liu

2016-07-20

Cartilage tissue engineering is a promising approach for repairing and regenerating cartilage tissue. To date, attempts have been made to construct zonal cartilage that mimics the cartilaginous matrix in different zones. However, little attention has been paid to the chondrocyte density gradient within the articular cartilage. We hypothesized that the chondrocyte density gradient plays an important role in forming the zonal distribution of extracellular matrix (ECM). In this study, collagen type II hydrogel/chondrocyte constructs were fabricated using a bioprinter. Three groups were created according to the total cell seeding density in collagen type II pre-gel: Group A, 2 × 10(7) cells/mL; Group B, 1 × 10(7) cells/mL; and Group C, 0.5 × 10(7) cells/mL. Each group included two types of construct: one with a biomimetic chondrocyte density gradient and the other with a single cell density. The constructs were cultured in vitro and harvested at 0, 1, 2, and 3 weeks for cell viability testing, reverse-transcription quantitative PCR (RT-qPCR), biochemical assays, and histological analysis. We found that total ECM production was positively correlated with the total cell density in the early culture stage, that the cell density gradient distribution resulted in a gradient distribution of ECM, and that the chondrocytes' biosynthetic ability was affected by both the total cell density and the cell distribution pattern. Our results suggested that zonal engineered cartilage could be fabricated by bioprinting collagen type II hydrogel constructs with a biomimetic cell density gradient. Both the total cell density and the cell distribution pattern should be optimized to achieve synergistic biological effects.

In vitro cell-mediated immunity after thermal injury is not impaired. Density gradient purification of mononuclear cells is associated with spurious (artifactual) immunosuppression.

PubMed Central

Xu, D Z; Deitch, E A; Sittig, K; Qi, L; McDonald, J C

1988-01-01

Mononuclear cells isolated by density gradient centrifugation from the peripheral blood of burn patients, but not healthy volunteers, are contaminated with large numbers of nonmononuclear cells. These contaminating leukocytes could cause artifactual alterations in standard in vitro tests of lymphocyte function. Thus, we compared the in vitro blastogenic response of density gradient purified leukocytes and T-cell purified lymphocytes from 13 burn patients to mitogenic (PHA) and antigenic stimuli. The mitogenic and antigenic response of the patients' density gradient purified leukocytes were impaired compared to healthy volunteers (p less than 0.01). However, when the contaminating nonlymphocytes were removed, the patients' cells responded normally to both stimuli. Thus, density gradient purified mononuclear cells from burn patients are contaminated by leukocytes that are not phenotypically or functionally lymphocytes. Since the lymphocytes from burn patients respond normally to PHA and alloantigens after the contaminating nonlymphocyte cell population has been removed, it appears that in vitro assays of lymphocyte function using density gradient purified leukocytes may give spurious results. PMID:2973771

Ray tracing evaluation of a technique for correcting the refraction errors in satellite tracking data

NASA Technical Reports Server (NTRS)

Gardner, C. S.; Rowlett, J. R.; Hendrickson, B. E.

1978-01-01

Errors may be introduced in satellite laser ranging data by atmospheric refractivity. Ray tracing data have indicated that horizontal refractivity gradients may introduce nearly 3-cm rms error when satellites are near 10-degree elevation. A correction formula to compensate for the horizontal gradients has been developed. Its accuracy is evaluated by comparing it to refractivity profiles. It is found that if both spherical and gradient correction formulas are employed in conjunction with meteorological measurements, a range resolution of one cm or less is feasible for satellite elevation angles above 10 degrees.

Mitigating illumination gradients in a SAR image based on the image data and antenna beam pattern

DOEpatents

Doerry, Armin W.

2013-04-30

Illumination gradients in a synthetic aperture radar (SAR) image of a target can be mitigated by determining a correction for pixel values associated with the SAR image. This correction is determined based on information indicative of a beam pattern used by a SAR antenna apparatus to illuminate the target, and also based on the pixel values associated with the SAR image. The correction is applied to the pixel values associated with the SAR image to produce corrected pixel values that define a corrected SAR image.

Effects of density gradients and fluctuations at the plasma edge on ECEI measurements at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Vanovac, B.; Wolfrum, E.; Denk, S. S.; Mink, F.; Laggner, F. M.; Birkenmeier, G.; Willensdorfer, M.; Viezzer, E.; Hoelzl, M.; Freethy, S. J.; Dunne, M. G.; Lessig, A.; Luhmann, N. C., Jr.; the ASDEX Upgrade Team; the EUROfusion MST1 Team

2018-04-01

Electron cyclotron emission imaging (ECEI) provides measurements of electron temperature (T e ) and its fluctuations (δT e ). However, when measuring at the plasma edge, in the steep gradient region, radiation transport effects must be taken into account. It is shown that due to these effects, the scrape-off layer region is not accessible to the ECEI measurements in steady state conditions and that the signal is dominated by the shine-through emission. Transient effects, such as filaments, can change the radiation transport locally, but cannot be distinguished from the shine-through. Local density measurements are essential for the correct interpretation of the electron cyclotron emission, since the density fluctuations influence the temperature measurements at the plasma edge. As an example, a low frequency 8 kHz mode, which causes 10%-15% fluctuations in the signal level of the ECEI, is analysed. The same mode has been measured with the lithium beam emission spectroscopy density diagnostic, and is very well correlated in time with high frequency magnetic fluctuations. With radiation transport modelling of the electron cyclotron radiation in the ECEI geometry, it is shown that the density contributes significantly to the radiation temperature (T rad) and the experimental observations have shown the amplitude modulation in both density and temperature measurements. The poloidal velocity of the low frequency mode measured by the ECEI is 3 km s-1. The calculated velocity of the high frequency mode measured with the magnetic pick-up coils is about 25 km s-1. Velocities are compared with the E × B background flow velocity and possible explanations for the origin of the low frequency mode are discussed.

On the Measurement of Elemental Abundance Ratios in Inner Galaxy H II Regions

NASA Technical Reports Server (NTRS)

Simpson, Janet P.; Rubin, Robert H.; Colgan, Sean W. J.; Erickson, Edwin F.; Haas, Michael R.

2004-01-01

Although abundance gradients in the Milky Way Galaxy certainly exist, details remain uncertain, particularly in the inner Galaxy, where stars and H II regions in the Galactic plane are obscured optically. In this paper we revisit two previously studied, inner Galaxy H II regions: G333.6-0.2 and W43. We observed three new positions in G333.6-0.2 with the Kuiper Airborne Observatory and reobserved the central position with the Infrared Space Observatory's Long Wavelength Spectrometer in far-infrared lines of S++, N++, N+, and O++. We also added the N+ lines at 122 and 205 microns to the suite of lines measured in W43 by Simpson et al.. The measured electron densities range from approx. 40 to over 4000 per cu cm in a single HII region, indicating that abundance analyses must consider density variations, since the critical densities of the observed lines range from 40 to 9000 per cu cm. We propose a method to handle density variations and make new estimates of the S/H and N/H abundance ratios. We find that our sulfur abundance estimates for G333.6-0.2 and W43 agree with the S/H abundance ratios expected for the gradient previously reported by Simpson et al., with the S/H values revised to be smaller owing to changes in collisional excitation cross sections. The estimated N/H, S/H, and N/S ratios are the most reliable because of their small corrections for unseen ionization states (< or approx. 10%). The estimated N/S ratios for the two sources are smaller than what would be calculated from the N/H and S/H ratios in our previous paper. If all low excitation H II regions had similar changes to their N/S ratios as a result of adding measurements of N+ to previous measurements of N++, there would be no or only a very small gradient in N/S. This is interesting because nitrogen is considered to be a secondary element and sulfur is a primary element in galactic chemical evolution calculations. We compute models of the two H II regions to estimate corrections for the other unseen ionization states. We find, with large uncertainties, that oxygen does not, have a high abundance, with the result that the N/O ratio is as high (approx. 0.35) as previously reported. The reasons for the uncertainty in the ionization corrections for oxygen are both the non-uniqueness of the H II region models and the sensitivity of these models to different input atomic data and stellar atmosphere models. We discuss these predictions and conclude that only a few of the latest models adequately reproduce H II region observations, including the well-known, relatively-large observed Ne++/O++ ratios in low- and moderate-excitation H II regions.

Large Eddy Simulations of Compositional Density Currents Flowing Over a Mobile Bed

NASA Astrophysics Data System (ADS)

Kyrousi, Foteini; Zordan, Jessica; Leonardi, Alessandro; Juez, Carmelo; Zanello, Francesca; Armenio, Vincenzo; Franca, Mário J.

2017-04-01

Density currents are a ubiquitous phenomenon caused by natural events or anthropogenic activities, and play an important role in the global sediment cycle; they are agents of long distance sediment transport in lakes, seas and oceans. Density gradients induced by salinity, temperature differences, or by the presence of suspended material are all possible triggers of a current. Such flows can travel long distances while eroding or depositing bed materials. This can provoke rapid topological changes, which makes the estimation of their transport capacity of prime interest for environmental engineering. Despite their relevance, field data regarding their dynamics is limited due to density currents scattered and unpredictable occurrence in nature. For this reason, laboratory experiments and numerical simulations have been a preferred way to investigate sediment transport processes associated to density currents. The study of entrainment and deposition processes requires detailed data of velocities spatial and temporal distributions in the boundary layer and bed shear stress, which are troublesome to obtain in laboratory. Motivated by this, we present 3D wall-resolved Large Eddy Simulations (LES) of density currents generated by lock-exchange. The currents travel over a smooth flat bed, which includes a section composed by erodible fine sediment susceptible of eroding. Several sediment sizes and initial density gradients are considered. The grid is set to resolve the velocity field within the boundary layer of the current (a tiny fraction of the total height), which in turn allows to obtain predictions of the bed shear stress. The numerical outcomes are compared with experimental data obtained with an analogous laboratory setting. In laboratory experiments salinity was chosen for generating the initial density gradient in order to facilitate the identification of entrained particles, since salt does not hinder the possibility to track suspended particles. Under these circumstances, it is possible to focus alone on the effect of the dynamics of the current on the particles entrainment. To achieve this, LES-filtered Navier-Stokes equations are coupled with two scalar transport equations: one for salinity and one for sediment concentration. We discuss the use of different sediment pick-up and settling formulations, which are key factors in reproducing the correct erosion and sedimentation mechanisms. The simulations show the emergence of longitudinal bed forms, and highlight the role of turbulent structures in the entrainment pattern for different regions within the current.

Virus purification by CsCl density gradient using general centrifugation.

PubMed

Nasukawa, Tadahiro; Uchiyama, Jumpei; Taharaguchi, Satoshi; Ota, Sumire; Ujihara, Takako; Matsuzaki, Shigenobu; Murakami, Hironobu; Mizukami, Keijirou; Sakaguchi, Masahiro

2017-11-01

Virus purification by cesium chloride (CsCl) density gradient, which generally requires an expensive ultracentrifuge, is an essential technique in virology. Here, we optimized virus purification by CsCl density gradient using general centrifugation (40,000 × g, 2 h, 4 °C), which showed almost the same purification ability as conventional CsCl density gradient ultracentrifugation (100,000 × g, 1 h, 4 °C) using phages S13' and φEF24C. Moreover, adenovirus strain JM1/1 was also successfully purified by this method. We suggest that general centrifugation can become a less costly alternative to ultracentrifugation for virus purification by CsCl densiy gradient and will thus encourage research in virology.

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nozirov, Farhod, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com; Stachów, Michał, E-mail: michal.stachow@gmail.com; Kupka, Teobald, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com

2014-04-14

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd)more » with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)« less

Ionospheric Impacts on UHF Space Surveillance

NASA Astrophysics Data System (ADS)

Jones, J. C.

2017-12-01

Earth's atmosphere contains regions of ionized plasma caused by the interaction of highly energetic solar radiation. This region of ionization is called the ionosphere and varies significantly with altitude, latitude, local solar time, season, and solar cycle. Significant ionization begins at about 100 km (E layer) with a peak in the ionization at about 300 km (F2 layer). Above the F2 layer, the atmosphere is mostly ionized but the ion and electron densities are low due to the unavailability of neutral molecules for ionization so the density decreases exponentially with height to well over 1000 km. The gradients of these variations in the ionosphere play a significant role in radio wave propagation. These gradients induce variations in the index of refraction and cause some radio waves to refract. The amount of refraction depends on the magnitude and direction of the electron density gradient and the frequency of the radio wave. The refraction is significant at HF frequencies (3-30 MHz) with decreasing effects toward the UHF (300-3000 MHz) range. UHF is commonly used for tracking of space objects in low Earth orbit (LEO). While ionospheric refraction is small for UHF frequencies, it can cause errors in range, azimuth angle, and elevation angle estimation by ground-based radars tracking space objects. These errors can cause significant errors in precise orbit determinations. For radio waves transiting the ionosphere, it is important to understand and account for these effects. Using a sophisticated radio wave propagation tool suite and an empirical ionospheric model, we calculate the errors induced by the ionosphere in a simulation of a notional space surveillance radar tracking objects in LEO. These errors are analyzed to determine daily, monthly, annual, and solar cycle trends. Corrections to surveillance radar measurements can be adapted from our simulation capability.

Multi-Dimensional Quantum Tunneling and Transport Using the Density-Gradient Model

NASA Technical Reports Server (NTRS)

Biegel, Bryan A.; Yu, Zhi-Ping; Ancona, Mario; Rafferty, Conor; Saini, Subhash (Technical Monitor)

1999-01-01

We show that quantum effects are likely to significantly degrade the performance of MOSFETs (metal oxide semiconductor field effect transistor) as these devices are scaled below 100 nm channel length and 2 nm oxide thickness over the next decade. A general and computationally efficient electronic device model including quantum effects would allow us to monitor and mitigate these effects. Full quantum models are too expensive in multi-dimensions. Using a general but efficient PDE solver called PROPHET, we implemented the density-gradient (DG) quantum correction to the industry-dominant classical drift-diffusion (DD) model. The DG model efficiently includes quantum carrier profile smoothing and tunneling in multi-dimensions and for any electronic device structure. We show that the DG model reduces DD model error from as much as 50% down to a few percent in comparison to thin oxide MOS capacitance measurements. We also show the first DG simulations of gate oxide tunneling and transverse current flow in ultra-scaled MOSFETs. The advantages of rapid model implementation using the PDE solver approach will be demonstrated, as well as the applicability of the DG model to any electronic device structure.

Use of Total Electron Content data to analyze ionosphere electron density gradients

NASA Astrophysics Data System (ADS)

Nava, B.; Radicella, S. M.; Leitinger, R.; Coisson, P.

In presence of electron density gradients the thin shell approximation for the ionosphere used together with a simple mapping function to convert slant Total Electron Content TEC to vertical TEC could lead to TEC conversion errors Therefore these mapping function errors can be used to identify the effects of the electron density gradients in the ionosphere In the present work high precision GPS derived slant TEC data have been used to investigate the effects of the electron density gradients in the middle and low latitude ionosphere under geomagnetic quiet and disturbed conditions In particular the data corresponding to the geographic area of the American sector for the days 5-7 April 2000 have been used to perform a complete analysis of mapping function errors based on the coinciding pierce point technique The results clearly illustrate the electron density gradient effects according to the locations considered and to the actual levels of disturbance of the ionosphere

A meta-GGA level screened range-separated hybrid functional by employing short range Hartree-Fock with a long range semilocal functional.

PubMed

Jana, Subrata; Samal, Prasanjit

2018-03-28

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been applied to the meta-GGA rung by using the density matrix expansion based semilocal exchange hole (or functional). The hybrid functional proposed here utilizes the spherically averaged density matrix expansion based exchange hole in the range separation scheme. For slowly varying density correction the range separation scheme is employed only through the local density approximation based exchange hole coupled with the corresponding fourth order gradient approximate Tao-Mo enhancement factor. The comprehensive testing and performance of the newly constructed functional indicates its applicability in describing several molecular properties. The most appealing feature of this present screened hybrid functional is that it will be practically very useful in describing solid-state properties at the meta-GGA level.

Correction of eddy current distortions in high angular resolution diffusion imaging.

PubMed

Zhuang, Jiancheng; Lu, Zhong-Lin; Vidal, Christine Bouteiller; Damasio, Hanna

2013-06-01

To correct distortions caused by eddy currents induced by large diffusion gradients during high angular resolution diffusion imaging without any auxiliary reference scans. Image distortion parameters were obtained by image coregistration, performed only between diffusion-weighted images with close diffusion gradient orientations. A linear model that describes distortion parameters (translation, scale, and shear) as a function of diffusion gradient directions was numerically computed to allow individualized distortion correction for every diffusion-weighted image. The assumptions of the algorithm were successfully verified in a series of experiments on phantom and human scans. Application of the proposed algorithm in high angular resolution diffusion images markedly reduced eddy current distortions when compared to results obtained with previously published methods. The method can correct eddy current artifacts in the high angular resolution diffusion images, and it avoids the problematic procedure of cross-correlating images with significantly different contrasts resulting from very different gradient orientations or strengths. Copyright © 2012 Wiley Periodicals, Inc.

Floristic composition and across-track reflectance gradient in Landsat images over Amazonian forests

NASA Astrophysics Data System (ADS)

Muro, Javier; doninck, Jasper Van; Tuomisto, Hanna; Higgins, Mark A.; Moulatlet, Gabriel M.; Ruokolainen, Kalle

2016-09-01

Remotely sensed image interpretation or classification of tropical forests can be severely hampered by the effects of the bidirectional reflection distribution function (BRDF). Even for narrow swath sensors like Landsat TM/ETM+, the influence of reflectance anisotropy can be sufficiently strong to introduce a cross-track reflectance gradient. If the BRDF could be assumed to be linear for the limited swath of Landsat, it would be possible to remove this gradient during image preprocessing using a simple empirical method. However, the existence of natural gradients in reflectance caused by spatial variation in floristic composition of the forest can restrict the applicability of such simple corrections. Here we use floristic information over Peruvian and Brazilian Amazonia acquired through field surveys, complemented with information from geological maps, to investigate the interaction of real floristic gradients and the effect of reflectance anisotropy on the observed reflectances in Landsat data. In addition, we test the assumption of linearity of the BRDF for a limited swath width, and whether different primary non-inundated forest types are characterized by different magnitudes of the directional reflectance gradient. Our results show that a linear function is adequate to empirically correct for view angle effects, and that the magnitude of the across-track reflectance gradient is independent of floristic composition in the non-inundated forests we studied. This makes a routine correction of view angle effects possible. However, floristic variation complicates the issue, because different forest types have different mean reflectances. This must be taken into account when deriving the correction function in order to avoid eliminating natural gradients.

Gravity-height correlations for unrest at calderas

NASA Astrophysics Data System (ADS)

Berrino, G.; Rymer, H.; Brown, G. C.; Corrado, G.

1992-11-01

Calderas represent the sites of the world's most serious volcanic hazards. Although eruptions are not frequent at such structures on the scale of human lifetimes, there are nevertheless often physical changes at calderas that are measurable over periods of years or decades. Such calderas are said to be in a state of unrest, and it is by studying the nature of this unrest that we may begin to understand the dynamics of eruption precursors. Here we review combined gravity and elevation data from several restless calderas, and present new data on their characteristic signatures during periods of inflation and deflation. We find that unless the Bouguer gravity anomaly at a caldera is extremely small, the free-air gradient used to correct gravity data for observed elevation changes must be the measured or calculated gradient, and not the theoretical gradient, use of which may introduce significant errors. In general, there are two models that fit most of the available data. The first involves a Mogi-type point source, and the second is a Bouguer-type infinite horizontal plane source. The density of the deforming material (usually a magma chamber) is calculated from the gravity and ground deformation data, and the best fitting model is, to a first approximation, the one producing the most realistic density. No realistic density is obtained where there are real density changes, or where the data do not fit the point source or slab model. We find that a point source model fits most of the available data, and that most data are for periods of caldera inflation. The limited examples of deflation from large silicic calderas indicate that the amount of mass loss, or magma drainage, is usually much less than the mass gain during the preceding magma intrusion. In contrast, deflationary events at basaltic calderas formed in extensional tectonic environments are associated with more significant mass loss as magma is injected into the associated fissure swarms.

Sap flow measurements combining sap-flux density radial profiles with punctual sap-flux density measurements in oak trees (Quercus ilex and Quercus pyrenaica) - water-use implications in a water-limited savanna-

NASA Astrophysics Data System (ADS)

Reyes, J. Leonardo; Lubczynski1, Maciek W.

2010-05-01

Sap flow measurement is a key aspect for understanding how plants use water and their impacts on the ecosystems. A variety of sensors have been developed to measure sap flow, each one with its unique characteristics. When the aim of a research is to have accurate tree water use calculations, with high temporal and spatial resolution (i.e. scaled), a sensor with high accuracy, high measurement efficiency, low signal-to-noise ratio and low price is ideal, but such has not been developed yet. Granier's thermal dissipation probes (TDP) have been widely used in many studies and various environmental conditions because of its simplicity, reliability, efficiency and low cost. However, it has two major flaws when is used in semi-arid environments and broad-stem tree species: it is often affected by high natural thermal gradients (NTG), which distorts the measurements, and it cannot measure the radial variability of sap-flux density in trees with sapwood thicker than two centimeters. The new, multi point heat field deformation sensor (HFD) is theoretically not affected by NTG, and it can measure the radial variability of the sap flow at different depths. However, its high cost is a serious limitation when simultaneous measurements are required in several trees (e.g. catchment-scale studies). The underlying challenge is to develop a monitoring schema in which HFD and TDP are combined to satisfy the needs of measurement efficiency and accuracy in water accounting. To assess the level of agreement between TDP and HFD methods in quantifying sap flow rates and temporal patterns on Quercus ilex (Q.i ) and Quercus pyrenaica trees (Q.p.), three measurement schemas: standard TDP, TDP-NTG-corrected and HFD were compared in dry season at the semi-arid Sardon area, near Salamanca in Spain in the period from June to September 2009. To correct TDP measurements with regard to radial sap flow variability, a radial sap flux density correction factor was applied and tested by adjusting TDP measurements using the HFD-measured radial profiles. The standard TDP daily mean of sap-flux density was 95% higher than the 2cm equivalent of the HFD for Q. ilex and 70% higher for Q. pyrenaica. NTG-corrected TDP daily mean of sap-flux density was 34% higher than HFD for Q. ilex and 47% lower for Q. pyrenaica. Regarding sap flow measurements, the standard TDP sap flow was 81% higher than HFD sap flow for Q. ilex and 297% for Q. pyrenaica. The NTG-corrected TDP sap flow was 24% higher than HFD sap flow for Q. ilex and 23% for Q. pyrenaica. The radial correction, for TDP-NTG-corrected sap-flux density, produced sap-flow measurements in well agreement with HFD, just slightly lower (-3% Q.i. and -4% Q.p.). The TDP-HFD sap flow data acquired in dry season over the savanna type of sparsely distributed oak trees (Q. ilex & Q. pyrenaica) showed that the TDP method must be corrected for NTG and for radial variability of sap flux density in trees with sapwood thicker than 2 cm. If such corrections are not taken into consideration, the amount of accounted water used by the trees is prone to overestimation, especially for Quercus pyrenaica. The obtained results indicate also that the combination of HFD and TDP leads to an efficient and accurate operational sap flow measurement schema that is currently in the optimization stage.

Particle simulation of electromagnetic emissions from electrostatic instability driven by an electron ring beam on the density gradient

NASA Astrophysics Data System (ADS)

Horký, Miroslav; Omura, Yoshiharu; Santolík, Ondřej

2018-04-01

This paper presents the wave mode conversion between electrostatic and electromagnetic waves on the plasma density gradient. We use 2-D electromagnetic code KEMPO2 implemented with the generation of density gradient to simulate such a conversion process. In the dense region, we use ring beam instability to generate electron Bernstein waves and we study the temporal evolution of wave spectra, velocity distributions, Poynting flux, and electric and magnetic energies to observe the wave mode conversion. Such a conversion process can be a source of electromagnetic emissions which are routinely measured by spacecraft on the plasmapause density gradient.

Density-Gradient-Driven trapped-electron-modes in improved-confinement RFP plasmas

NASA Astrophysics Data System (ADS)

Duff, James; Sarff, John; Ding, Weixing; Brower, David; Parke, Eli; Chapman, Brett; Terry, Paul; Pueschel, M. J.; Williams, Zach

2017-10-01

Short wavelength density fluctuations in improved-confinement MST plasmas exhibit multiple features characteristic of the trapped-electron-mode (TEM). Core transport in the RFP is normally governed by magnetic stochasticity stemming from long wavelength tearing modes that arise from current profile peaking, which are suppressed via inductive control for this work. The improved confinement is associated with an increase in the pressure gradient that can destabilize drift waves. The measured density fluctuations have f 50 kHz, kϕρs < 0.14 , and propagate in the electron drift direction. Their spectral emergence coincides with a sharp decrease in global tearing mode associated fluctuations, their amplitude increases with local density gradient, and they exhibit a density-gradient threshold at R /Ln 15 . The GENE code, modified for the RFP, predicts the onset of density-gradient-driven TEM for these strong-gradient plasma conditions. While nonlinear analysis shows a large Dimits shift associated with predicted strong zonal flows, the inclusion of residual magnetic fluctuations, comparable to experimental magnetic fluctuations, causes a collapse of the zonal flows and an increase in the predicted transport to a level close to the experimentally measured heat flux. Work supported by US DOE.

Ab initio structures and polarizabilities of sodium clusters

NASA Astrophysics Data System (ADS)

Kronik, Leeor; Vasiliev, Igor; Jain, Manish; Chelikowsky, James R.

2001-09-01

We present quantitative ab initio calculations for Na cluster structures and polarizabilities, for all cluster sizes up to 20 atoms. Our calculations are performed by combining an ab initio core-corrected pseudopotential and a gradient-corrected density functional within a real space approach. We find the cluster bonding to be very floppy and catalog a host of low-energy quasi-degenerate isomers for all second-decade clusters. The existence of these isomers results in a band of polarizability values for each cluster size even at zero temperature. This eliminates any finer structure in the polarizability curve. We further show that the experimental polarizability values are consistently underestimated by calculations at zero temperature. By computing the effects of structure expansion and distortion due to a finite temperature we arrive at a quantitative agreement between theory and experiment.

Al7CX (X=Li-Cs) clusters: Stability and the prospect for cluster materials

NASA Astrophysics Data System (ADS)

Ashman, C.; Khanna, S. N.; Pederson, M. R.; Kortus, J.

2000-12-01

Al7C clusters, recently found to have a high-electron affinity and exceptional stability, are shown to form ionic molecules when combined with alkali-metal atoms. Our studies, based on an ab initio gradient-corrected density-functional scheme, show that Al7CX (X=Li-Cs) clusters have a very low-electron affinity and a high-ionization potential. When combined, the two- and four-atom composite clusters of Al7CLi units leave the Al7C clusters almost intact. Preliminary studies indicate that Al7CLi may be suitable to form cluster-based materials.

Tempest Simulations of Collisionless Damping of the Geodesic-Acoustic Mode in Edge-Plasma Pedestals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, X. Q.; Xiong, Z.; Nevins, W. M.

The fully nonlinear (full-f) four-dimensional TEMPEST gyrokinetic continuum code correctly produces the frequency and collisionless damping of geodesic-acoustic modes (GAMs) and zonal flow, with fully nonlinear Boltzmann electrons for the inverse aspect ratio {epsilon} scan and the tokamak safety factor q scan in homogeneous plasmas. TEMPEST simulations show that the GAMs exist in the edge pedestal for steep density and temperature gradients in the form of outgoing waves. The enhanced GAM damping may explain experimental beam emission spectroscopy measurements on the edge q scaling of the GAM amplitude.

Tempest Simulations of Collisionless Damping of the Geodesic-Acoustic Mode in Edge-Plasma Pedestals

NASA Astrophysics Data System (ADS)

Xu, X. Q.; Xiong, Z.; Gao, Z.; Nevins, W. M.; McKee, G. R.

2008-05-01

The fully nonlinear (full-f) four-dimensional TEMPEST gyrokinetic continuum code correctly produces the frequency and collisionless damping of geodesic-acoustic modes (GAMs) and zonal flow, with fully nonlinear Boltzmann electrons for the inverse aspect ratio γ scan and the tokamak safety factor q scan in homogeneous plasmas. TEMPEST simulations show that the GAMs exist in the edge pedestal for steep density and temperature gradients in the form of outgoing waves. The enhanced GAM damping may explain experimental beam emission spectroscopy measurements on the edge q scaling of the GAM amplitude.

TEMPEST simulations of collisionless damping of the geodesic-acoustic mode in edge-plasma pedestals.

PubMed

Xu, X Q; Xiong, Z; Gao, Z; Nevins, W M; McKee, G R

2008-05-30

The fully nonlinear (full-f) four-dimensional TEMPEST gyrokinetic continuum code correctly produces the frequency and collisionless damping of geodesic-acoustic modes (GAMs) and zonal flow, with fully nonlinear Boltzmann electrons for the inverse aspect ratio scan and the tokamak safety factor q scan in homogeneous plasmas. TEMPEST simulations show that the GAMs exist in the edge pedestal for steep density and temperature gradients in the form of outgoing waves. The enhanced GAM damping may explain experimental beam emission spectroscopy measurements on the edge q scaling of the GAM amplitude.

Dynamic Aberration Correction for Conformal Window of High-Speed Aircraft Using Optimized Model-Based Wavefront Sensorless Adaptive Optics.

PubMed

Dong, Bing; Li, Yan; Han, Xin-Li; Hu, Bin

2016-09-02

For high-speed aircraft, a conformal window is used to optimize the aerodynamic performance. However, the local shape of the conformal window leads to large amounts of dynamic aberrations varying with look angle. In this paper, deformable mirror (DM) and model-based wavefront sensorless adaptive optics (WSLAO) are used for dynamic aberration correction of an infrared remote sensor equipped with a conformal window and scanning mirror. In model-based WSLAO, aberration is captured using Lukosz mode, and we use the low spatial frequency content of the image spectral density as the metric function. Simulations show that aberrations induced by the conformal window are dominated by some low-order Lukosz modes. To optimize the dynamic correction, we can only correct dominant Lukosz modes and the image size can be minimized to reduce the time required to compute the metric function. In our experiment, a 37-channel DM is used to mimic the dynamic aberration of conformal window with scanning rate of 10 degrees per second. A 52-channel DM is used for correction. For a 128 × 128 image, the mean value of image sharpness during dynamic correction is 1.436 × 10(-5) in optimized correction and is 1.427 × 10(-5) in un-optimized correction. We also demonstrated that model-based WSLAO can achieve convergence two times faster than traditional stochastic parallel gradient descent (SPGD) method.

The effect of density gradients on hydrometers

NASA Astrophysics Data System (ADS)

Heinonen, Martti; Sillanpää, Sampo

2003-05-01

Hydrometers are simple but effective instruments for measuring the density of liquids. In this work, we studied the effect of non-uniform density of liquid on a hydrometer reading. The effect induced by vertical temperature gradients was investigated theoretically and experimentally. A method for compensating for the effect mathematically was developed and tested with experimental data obtained with the MIKES hydrometer calibration system. In the tests, the method was found reliable. However, the reliability depends on the available information on the hydrometer dimensions and density gradients.

Inertial effects in suspension dynamics

NASA Astrophysics Data System (ADS)

Subramanian, Ganesh

2002-04-01

This work analyses the role of small but finite particle inertia on the microstructure of suspensions of heavy particles subjected to an external flow. The magnitude of particle inertia is characterized by the Stokes number (St), defined as the ratio of the inertial relaxation time of a particle to the flow time scale. Fluid inertia is neglected so that the fluid motion satisfies the quasi-steady Stokes equations. The statistics of the particles is governed by a Fokker-Planck equation in position and velocity space. For small St, a multiple scales formalism is developed to solve for the phase-space probability density of a single spherical Brownian particle in a linear flow. Though valid for an arbitrary flow field, the method fails for a spatially varying mass and drag coefficient. In all cases, however, a Chapman-Enskog-like formulation provides a valid multi-scale description of the dynamics both for a single Brownian particle and a suspension of interacting particles. For long times, the leading order solution simplifies to the product of a local Maxwellian in velocity space and a spatial density satisfying the Smoluchowski equation. The higher order corrections capture both short-time momentum relaxations and long-time deviations from the Maxwellian. The inertially corrected Smoluchowski equation includes a non-Fickian term at O( St). The pair problem is solved to O(St) for non-Brownian spherical particles in simple shear flow. In contrast to the zero inertia case, the relative trajectories of two particles are asymmetric. Open trajectories in the plane of shear suffer a downward displacement in the velocity gradient direction. The surface of the reference sphere 'repels' nearby trajectories that spiral out onto a new stable limit cycle in the shearing plane. This limit cycle acts as a local attractor and all in-plane trajectories from an initial offset of O(St½ ) or less approach the limit cycle. The topology of the off-plane trajectories is more complicated because the gradient displacement changes sign away from the plane of shear. The 'neutral' off-plane trajectory with zero net gradient displacement acts to separate trajectories spiralling onto contact from those that go off to infinity. The aforementioned asymmetry leads to a non-Newtonian rheology and self-diffusivities in the gradient and vorticity directions that scale as St2ln St and St2, respectively.

Density-Gradient-Driven trapped-electron-modes in improved-confinement RFP plasmas

NASA Astrophysics Data System (ADS)

Duff, James

2016-10-01

Short wavelength density fluctuations in improved-confinement MST plasmas exhibit multiple features characteristic of the trapped-electron-mode (TEM), strong evidence that drift wave turbulence emerges in RFP plasmas when transport associated with MHD tearing is reduced. Core transport in the RFP is normally governed by magnetic stochasticity stemming from long wavelength tearing modes that arise from current profile peaking. Using inductive control, the tearing modes are reduced and global confinement is increased to values expected for a comparable tokamak plasma. The improved confinement is associated with a large increase in the pressure gradient that can destabilize drift waves. The measured density fluctuations have frequencies >50 kHz, wavenumbers k_phi*rho_s<0.14, and propagate in the electron drift direction. Their spectral emergence coincides with a sharp decrease in fluctuations associated with global tearing modes. Their amplitude increases with the local density gradient, and they exhibit a density-gradient threshold at R/L_n 15, higher than in tokamak plasmas by R/a. the GENE code, modified for RFP equilibria, predicts the onset of microinstability for these strong-gradient plasma conditions. The density-gradient-driven TEM is the dominant instability in the region where the measured density fluctuations are largest, and the experimental threshold-gradient is close to the predicted critical gradient for linear stability. While nonlinear analysis shows a large Dimits shift associated with predicted strong zonal flows, the inclusion of residual magnetic fluctuations causes a collapse of the zonal flows and an increase in the predicted transport to a level close to the experimentally measured heat flux. Similar circumstances could occur in the edge region of tokamak plasmas when resonant magnetic perturbations are applied for the control of ELMs. Work supported by US DOE.

Gradient nonlinearity calibration and correction for a compact, asymmetric magnetic resonance imaging gradient system.

PubMed

Tao, S; Trzasko, J D; Gunter, J L; Weavers, P T; Shu, Y; Huston, J; Lee, S K; Tan, E T; Bernstein, M A

2017-01-21

Due to engineering limitations, the spatial encoding gradient fields in conventional magnetic resonance imaging cannot be perfectly linear and always contain higher-order, nonlinear components. If ignored during image reconstruction, gradient nonlinearity (GNL) manifests as image geometric distortion. Given an estimate of the GNL field, this distortion can be corrected to a degree proportional to the accuracy of the field estimate. The GNL of a gradient system is typically characterized using a spherical harmonic polynomial model with model coefficients obtained from electromagnetic simulation. Conventional whole-body gradient systems are symmetric in design; typically, only odd-order terms up to the 5th-order are required for GNL modeling. Recently, a high-performance, asymmetric gradient system was developed, which exhibits more complex GNL that requires higher-order terms including both odd- and even-orders for accurate modeling. This work characterizes the GNL of this system using an iterative calibration method and a fiducial phantom used in ADNI (Alzheimer's Disease Neuroimaging Initiative). The phantom was scanned at different locations inside the 26 cm diameter-spherical-volume of this gradient, and the positions of fiducials in the phantom were estimated. An iterative calibration procedure was utilized to identify the model coefficients that minimize the mean-squared-error between the true fiducial positions and the positions estimated from images corrected using these coefficients. To examine the effect of higher-order and even-order terms, this calibration was performed using spherical harmonic polynomial of different orders up to the 10th-order including even- and odd-order terms, or odd-order only. The results showed that the model coefficients of this gradient can be successfully estimated. The residual root-mean-squared-error after correction using up to the 10th-order coefficients was reduced to 0.36 mm, yielding spatial accuracy comparable to conventional whole-body gradients. The even-order terms were necessary for accurate GNL modeling. In addition, the calibrated coefficients improved image geometric accuracy compared with the simulation-based coefficients.

Horizontal density-gradient effects on simulation of flow and transport in the Potomac Estuary

USGS Publications Warehouse

Schaffranek, Raymond W.; Baltzer, Robert A.; ,

1990-01-01

A two-dimensional, depth-integrated, hydrodynamic/transport model of the Potomac Estuary between Indian Head and Morgantown, Md., has been extended to include treatment of baroclinic forcing due to horizontal density gradients. The finite-difference model numerically integrates equations of mass and momentum conservation in conjunction with a transport equation for heat, salt, and constituent fluxes. Lateral and longitudinal density gradients are determined from salinity distributions computed from the convection-diffusion equation and an equation of state that expresses density as a function of temperature and salinity; thus, the hydrodynamic and transport computations are directly coupled. Horizontal density variations are shown to contribute significantly to momentum fluxes determined in the hydrodynamic computation. These fluxes lead to enchanced tidal pumping, and consequently greater dispersion, as is evidenced by numerical simulations. Density gradient effects on tidal propagation and transport behavior are discussed and demonstrated.

Use of total electron content data to analyze ionosphere electron density gradients

NASA Astrophysics Data System (ADS)

Nava, B.; Radicella, S. M.; Leitinger, R.; Coïsson, P.

In the presence of electron density gradients the thin shell approximation for the ionosphere, used together with a simple mapping function to convert slant total electron content (TEC) to vertical TEC, could lead to TEC conversion errors. These "mapping function errors" can therefore be used to detect the electron density gradients in the ionosphere. In the present work GPS derived slant TEC data have been used to investigate the effects of the electron density gradients in the middle and low latitude ionosphere under geomagnetic quiet and disturbed conditions. In particular the data corresponding to the geographic area of the American Sector for the days 5-7 April 2000 have been used to perform a complete analysis of mapping function errors based on the "coinciding pierce point technique". The results clearly illustrate the electron density gradient effects according to the locations considered and to the actual levels of disturbance of the ionosphere. In addition, the possibility to assess an ionospheric shell height able to minimize the mapping function errors has been verified.

Correction of Thermal Gradient Errors in Stem Thermocouple Hygrometers

PubMed Central

Michel, Burlyn E.

1979-01-01

Stem thermocouple hygrometers were subjected to transient and stable thermal gradients while in contact with reference solutions of NaCl. Both dew point and psychrometric voltages were directly related to zero offset voltages, the latter reflecting the size of the thermal gradient. Although slopes were affected by absolute temperature, they were not affected by water potential. One hygrometer required a correction of 1.75 bars water potential per microvolt of zero offset, a value that was constant from 20 to 30 C. PMID:16660685

Reduction of susceptibility-induced signal losses in multi-gradient-echo images: application to improved visualization of the subthalamic nucleus.

PubMed

Volz, Steffen; Hattingen, Elke; Preibisch, Christine; Gasser, Thomas; Deichmann, Ralf

2009-05-01

T2-weighted gradient echo (GE) images yield good contrast of iron-rich structures like the subthalamic nuclei due to microscopic susceptibility induced field gradients, providing landmarks for the exact placement of deep brain stimulation electrodes in Parkinson's disease treatment. An additional advantage is the low radio frequency (RF) exposure of GE sequences. However, T2-weighted images are also sensitive to macroscopic field inhomogeneities, resulting in signal losses, in particular in orbitofrontal and temporal brain areas, limiting anatomical information from these areas. In this work, an image correction method for multi-echo GE data based on evaluation of phase information for field gradient mapping is presented and tested in vivo on a 3 Tesla whole body MR scanner. In a first step, theoretical signal losses are calculated from the gradient maps and a pixelwise image intensity correction is performed. In a second step, intensity corrected images acquired at different echo times TE are combined using optimized weighting factors: in areas not affected by macroscopic field inhomogeneities, data acquired at long TE are weighted more strongly to achieve the contrast required. For large field gradients, data acquired at short TE are favored to avoid signal losses. When compared to the original data sets acquired at different TE and the respective intensity corrected data sets, the resulting combined data sets feature reduced signal losses in areas with major field gradients, while intensity profiles and a contrast-to-noise (CNR) analysis between subthalamic nucleus, red nucleus and the surrounding white matter demonstrate good contrast in deep brain areas.

The effect of shear flow and the density gradient on the Weibel instability growth rate in the dense plasma

NASA Astrophysics Data System (ADS)

Amininasab, S.; Sadighi-Bonabi, R.; Khodadadi Azadboni, F.

2018-02-01

Shear stress effect has been often neglected in calculation of the Weibel instability growth rate in laser-plasma interactions. In the present work, the role of the shear stress in the Weibel instability growth rate in the dense plasma with density gradient is explored. By increasing the density gradient, the shear stress threshold is increasing and the range of the propagation angles of growing modes is limited. Therefore, by increasing steps of the density gradient plasma near the relativistic electron beam-emitting region, the Weibel instability occurs at a higher stress flow. Calculations show that the minimum value of the stress rate threshold for linear polarization is greater than that of circular polarization. The Wiebel instability growth rate for linear polarization is 18.3 times circular polarization. One sees that for increasing stress and density gradient effects, there are smaller maximal growth rates for the range of the propagation angles of growing modes /π 2 < θ m i n < π and /3 π 2 < θ m i n < 2 π in circular polarized plasma and for /k c ω p < 4 in linear polarized plasma. Therefore, the shear stress and density gradient tend to stabilize the Weibel instability for /k c ω p < 4 in linear polarized plasma. Also, the shear stress and density gradient tend to stabilize the Weibel instability for the range of the propagation angles of growing modes /π 2 < θ m i n < π and /3 π 2 < θ m i n < 2 π in circular polarized plasma.

Comparison of two sperm processing techniques for low complexity assisted fertilization: sperm washing followed by swim-up and discontinuous density gradient centrifugation.

PubMed

Fácio, Cássio L; Previato, Lígia F; Machado-Paula, Ligiane A; Matheus, Paulo Cs; Araújo, Edilberto

2016-12-01

This study aimed to assess and compare sperm motility, concentration, and morphology recovery rates, before and after processing through sperm washing followed by swim-up or discontinuous density gradient centrifugation in normospermic individuals. Fifty-eight semen samples were used in double intrauterine insemination procedures; 17 samples (group 1) were prepared with sperm washing followed by swim-up, and 41 (group 2) by discontinuous density gradient centrifugation. This prospective non-randomized study assessed seminal parameters before and after semen processing. A dependent t-test was used for the same technique to analyze seminal parameters before and after semen processing; an independent t-test was used to compare the results before and after processing for both techniques. The two techniques produced decreases in sample concentration (sperm washing followed by swim-up: P<0.000006; discontinuous density gradient centrifugation: P=0.008457) and increases in motility and normal morphology sperm rates after processing. The difference in sperm motility between the two techniques was not statistically significant. Sperm washing followed by swim-up had better morphology recovery rates than discontinuous density gradient centrifugation (P=0.0095); and the density gradient group had better concentration recovery rates than the swim-up group (P=0.0027). The two methods successfully recovered the minimum sperm values needed to perform intrauterine insemination. Sperm washing followed by swim-up is indicated for semen with high sperm concentration and better morphology recovery rates. Discontinuous density gradient centrifugation produced improved concentration recovery rates.

Density Gradient Columns for Chemical Displays.

ERIC Educational Resources Information Center

Guenther, William B.

1986-01-01

Procedures for preparing density gradient columns for chemical displays are presented. They include displays illustrating acid-base reactions, metal ion equilibria, and liquid density. The lifetime of these metastable displays is surprising, some lasting for months in display cabinets. (JN)

Effects of low central fuelling on density and ion temperature profiles in reversed shear plasmas on JT-60U

NASA Astrophysics Data System (ADS)

Takenaga, H.; Ide, S.; Sakamoto, Y.; Fujita, T.; JT-60 Team

2008-07-01

Effects of low central fuelling on density and ion temperature profiles have been investigated using negative ion based neutral beam injection and electron cyclotron heating (ECH) in reversed shear plasmas on JT-60U. Strong internal transport barrier (ITB) was maintained in density and ion temperature profiles, when central fuelling was decreased by switching positive ion based neutral beam injection to ECH after the strong ITB formation. Similar density and ion temperature ITBs were formed for the low and high central fuelling cases during the plasma current ramp-up phase. Strong correlation between the density gradient and the ion temperature gradient was observed, indicating that particle transport and ion thermal transport are strongly coupled or the density gradient assists the ion temperature ITB formation through suppression of drift wave instabilities such as ion temperature gradient mode. These results support that the density and ion temperature ITBs can be formed under reactor relevant conditions.

Is Urografin density gradient centrifugation suitable to separate nonculturable cells from Escherichia coli populations?

PubMed

Arana, Inés; Orruño, Maite; Seco, Carolina; Muela, Alicia; Barcina, Isabel

2008-03-01

The ability of Urografin or Percoll density gradient centrifugations to separate nonculturable subpopulations from heterogeneous Escherichia coli populations was analysed. Bacterial counts (total, active and culturable cells) and flow cytometric analyses were carried out in all recovered bands. After Urografin centrifugation, and despite the different origin of E. coli populations, a common pattern was obtained. High-density bands were formed mainly by nonculturable cells. However, the increase in cell density would not be common to all nonculturable cells, since part of this subpopulations banded in low-density zones, mixed with culturable cells. Bands obtained after Percoll centrifugation were heterogeneous and culturable and nonculturable cells were recovered along the gradient. Thus, fractionation in Urografin cannot be only attributed to changes in buoyant densities during the transition from culturable to nonculturable state. Urografin density gradients allow us to obtain enriched fractions in nonculturable subpopulations from a heterogeneous population, but working conditions should be carefully chosen to avoid Urografin toxicity.

Effect of density gradient centrifugation on reactive oxygen species in human semen.

PubMed

Takeshima, Teppei; Yumura, Yasushi; Kuroda, Shinnosuke; Kawahara, Takashi; Uemura, Hiroji; Iwasaki, Akira

2017-06-01

Density gradient centrifugation can separate motile sperm from immotile sperm and other cells for assisted reproduction, but may also remove antioxidants from seminal plasma, resulting in oxidative stress. Therefore, we investigated reactive oxygen species (ROS) concentrations and distribution in semen before and after density gradient centrifugation. We assessed semen volume, sperm concentration, sperm motility, and ROS levels before and after density gradient centrifugation (300 x g for 20 minutes) in 143 semen samples from 118 patients. The ROS removal rate was evaluated in ROS-positive samples and ROS formation rate in ROS-negative samples. Thirty-eight of 143 untreated samples (26.6%) were ROS-positive; sperm motility was significantly lower in these samples than in ROS-negative samples (p < 0.05). After density gradient centrifugation, only seven of the 38 ROS-positive samples (18.42%) exhibited a ROS-positive lower layer (containing motile sperm) with a ROS removal rate of 81.58%, whereas the upper layer was ROS-positive in 24 samples (63.16%). In the ROS-negative group (n = 105), ROS was detected in 19 samples after centrifugation (18.10%, ROS generation rate), of which 18 were ROS-positive only in the upper layer or interface and the other was ROS-positive in both layers. Density gradient centrifugation can separate motile sperm from immotile sperm as well as remove ROS (including newly generated ROS). This data supports the view that density gradient centrifugation can select motile spermatozoa without enhancing oxidative stress. ROS: reactive oxygen species; SOD: superoxide dismutase; GPx: glutathione peroxidase; DNA: deoxyribonucleic acid; DGC: density gradient centrifugation; IUI: intrauterine insemination; IVF: in vitro fertilization; HEPES: 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid; EDTA: ethylenediaminetetraacetic acid; HTF: HEPES-buffered human tubal fluid; IMSI: intracytoplasmic morphologically selected sperm injection; SMAS: sperm motility analyzing system; CASA: computer-assisted semen analyzer; WHO: World Health Organization.

Imaging of the outer valence orbitals of CO by electron momentum spectroscopy — Comparison with high level MRSD-CI and DFT calculations

NASA Astrophysics Data System (ADS)

Fan, X. W.; Chen, X. J.; Zhou, S. J.; Zheng, Y.; Brion, C. E.; Frey, R.; Davidson, E. R.

1997-09-01

A newly constructed energy dispersive multichannel electron momentum spectrometer has been used to image the electron density of the outer valence orbitals of CO with high precision. Binding energy spectra are obtained at a coincidence energy resolution of 1.2 eV fwhm. The measured electron density profiles in momentum space for the outer valence orbitals of CO are compared with cross sections calculated using SCF wavefunctions with basis sets of varying complexity up to near-Hartree-Fock limit in quality. The effects of correlation and electronic relaxation on the calculated momentum profiles are investigated using large MRSD-CI calculations of the full ion-neutral overlap distributions, as well as large basis set DFT calculations with local and non-local (gradient corrected) functionals.

On the role of electronic friction for dissociative adsorption and scattering of hydrogen molecules at a Ru(0001) surface.

PubMed

Füchsel, Gernot; Schimka, Selina; Saalfrank, Peter

2013-09-12

The role of electronic friction and, more generally, of nonadiabatic effects during dynamical processes at the gas/metal surface interface is still a matter of discussion. In particular, it is not clear if electronic nonadiabaticity has an effect under "mild" conditions, when molecules in low rovibrational states interact with a metal surface. In this paper, we investigate the role of electronic friction on the dissociative sticking and (inelastic) scattering of vibrationally and rotationally cold H2 molecules at a Ru(0001) surface theoretically. For this purpose, classical molecular dynamics with electronic friction (MDEF) calculations are performed and compared to MD simulations without friction. The two H atoms move on a six-dimensional potential energy surface generated from gradient-corrected density functional theory (DFT), that is, all molecular degrees of freedom are accounted for. Electronic friction is included via atomic friction coefficients obtained from an embedded atom, free electron gas (FEG) model, with embedding densities taken from gradient-corrected DFT. We find that within this model, dissociative sticking probabilities as a function of impact kinetic energies and impact angles are hardly affected by nonadiabatic effects. If one accounts for a possibly enhanced electronic friction near the dissociation barrier, on the other hand, reduced sticking probabilities are observed, in particular, at high impact energies. Further, there is always an influence on inelastic scattering, in particular, as far as the translational and internal energy distribution of the reflected molecules is concerned. Additionally, our results shed light on the role played by the velocity distribution of the incident molecular beam for adsorption probabilities, where, in particular, at higher impact energies, large effects are found.

A new DFT functional based on spin-states and SN2 barriers

NASA Astrophysics Data System (ADS)

Swart, M.; Solà, M.; Bickelhaupt, F. M.

2012-12-01

We recently reported a study into what causes the dramatic differences between OPBE and PBE for reaction barriers, spin-state energies, hydrogen-bonding and π-π stacking energies.1 It was achieved by smoothly switching from OPBE to PBE at a predefined point P of the reduced density gradient s. By letting the point P run as function of the reduced density gradient s, with values from s=0.1 to s=10, we could determine which part of the exchange functional determines its behavior for the different interactions. Based on the thus obtained results, we created a new exchange functional that showed the good results of OPBE for reaction barriers and spin-state energies, and combined it with the good (H-bonds) and reasonable (π-stacking) results of PBE for weak interactions. In other words, it combined the best of OPBE with the best of PBE. Encouraged by these good results, we have further improved the new exchange functional and fine-tuned its parameters.2 Similar to the switched functional from ref. 1, our new SSB functional2 works well for SN2 barriers (see e.g. ref. 3), spin states and H-bonding interactions. Moreover, by including Grimme's dispersion corrections4,5 (to give our final SSB-D functional) it also works well for π-π stacking interactions.2 In summary, we have constructed a new GGA exchange functional that when combined with the sPBE correlation functional6 gives the correct spin ground-state of iron complexes, and small deviations for SN2 barriers (2.7 kcalṡmol-1), geometries (0.005 Å), Hbond distances (0.012 Å), weak interactions (S22 set, 0.5 kcalṡmol-1), and transition-metal ligand distances (0.008 Å).

Real-time distortion correction of spiral and echo planar images using the gradient system impulse response function.

PubMed

Campbell-Washburn, Adrienne E; Xue, Hui; Lederman, Robert J; Faranesh, Anthony Z; Hansen, Michael S

2016-06-01

MRI-guided interventions demand high frame rate imaging, making fast imaging techniques such as spiral imaging and echo planar imaging (EPI) appealing. In this study, we implemented a real-time distortion correction framework to enable the use of these fast acquisitions for interventional MRI. Distortions caused by gradient waveform inaccuracies were corrected using the gradient impulse response function (GIRF), which was measured by standard equipment and saved as a calibration file on the host computer. This file was used at runtime to calculate the predicted k-space trajectories for image reconstruction. Additionally, the off-resonance reconstruction frequency was modified in real time to interactively deblur spiral images. Real-time distortion correction for arbitrary image orientations was achieved in phantoms and healthy human volunteers. The GIRF-predicted k-space trajectories matched measured k-space trajectories closely for spiral imaging. Spiral and EPI image distortion was visibly improved using the GIRF-predicted trajectories. The GIRF calibration file showed no systematic drift in 4 months and was demonstrated to correct distortions after 30 min of continuous scanning despite gradient heating. Interactive off-resonance reconstruction was used to sharpen anatomical boundaries during continuous imaging. This real-time distortion correction framework will enable the use of these high frame rate imaging methods for MRI-guided interventions. Magn Reson Med 75:2278-2285, 2016. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Real-time distortion correction of spiral and echo planar images using the gradient system impulse response function

PubMed Central

Campbell-Washburn, Adrienne E; Xue, Hui; Lederman, Robert J; Faranesh, Anthony Z; Hansen, Michael S

2015-01-01

Purpose MRI-guided interventions demand high frame-rate imaging, making fast imaging techniques such as spiral imaging and echo planar imaging (EPI) appealing. In this study, we implemented a real-time distortion correction framework to enable the use of these fast acquisitions for interventional MRI. Methods Distortions caused by gradient waveform inaccuracies were corrected using the gradient impulse response function (GIRF), which was measured by standard equipment and saved as a calibration file on the host computer. This file was used at runtime to calculate the predicted k-space trajectories for image reconstruction. Additionally, the off-resonance reconstruction frequency was modified in real-time to interactively de-blur spiral images. Results Real-time distortion correction for arbitrary image orientations was achieved in phantoms and healthy human volunteers. The GIRF predicted k-space trajectories matched measured k-space trajectories closely for spiral imaging. Spiral and EPI image distortion was visibly improved using the GIRF predicted trajectories. The GIRF calibration file showed no systematic drift in 4 months and was demonstrated to correct distortions after 30 minutes of continuous scanning despite gradient heating. Interactive off-resonance reconstruction was used to sharpen anatomical boundaries during continuous imaging. Conclusions This real-time distortion correction framework will enable the use of these high frame-rate imaging methods for MRI-guided interventions. PMID:26114951

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

Analytic Expressions for the Gravity Gradient Tensor of 3D Prisms with Depth-Dependent Density

NASA Astrophysics Data System (ADS)

Jiang, Li; Liu, Jie; Zhang, Jianzhong; Feng, Zhibing

2017-12-01

Variable-density sources have been paid more attention in gravity modeling. We conduct the computation of gravity gradient tensor of given mass sources with variable density in this paper. 3D rectangular prisms, as simple building blocks, can be used to approximate well 3D irregular-shaped sources. A polynomial function of depth can represent flexibly the complicated density variations in each prism. Hence, we derive the analytic expressions in closed form for computing all components of the gravity gradient tensor due to a 3D right rectangular prism with an arbitrary-order polynomial density function of depth. The singularity of the expressions is analyzed. The singular points distribute at the corners of the prism or on some of the lines through the edges of the prism in the lower semi-space containing the prism. The expressions are validated, and their numerical stability is also evaluated through numerical tests. The numerical examples with variable-density prism and basin models show that the expressions within their range of numerical stability are superior in computational accuracy and efficiency to the common solution that sums up the effects of a collection of uniform subprisms, and provide an effective method for computing gravity gradient tensor of 3D irregular-shaped sources with complicated density variation. In addition, the tensor computed with variable density is different in magnitude from that with constant density. It demonstrates the importance of the gravity gradient tensor modeling with variable density.

Generalization of Equivalent Crystal Theory to Include Angular Dependence

NASA Technical Reports Server (NTRS)

Ferrante, John; Zypman, Fredy R.

2004-01-01

In the original Equivalent Crystal Theory, each atomic site in the real crystal is assigned an equivalent lattice constant, in general different from the ground state one. This parameter corresponds to a local compression or expansion of the lattice. The basic method considers these volumetric transformations and, in addition, introduces the possibility that the reference lattice is anisotropically distorted. These distortions however, were introduced ad-hoc. In this work, we generalize the original Equivalent Crystal Theory by systematically introducing site-dependent directional distortions of the lattice, whose corresponding distortions account for the dependence of the energy on anisotropic local density variations. This is done in the spirit of the original framework, but including a gradient term in the density. This approach is introduced to correct a deficiency in the original Equivalent Crystal Theory and other semiempirical methods in quantitatively obtaining the correct ratios of the surface energies of low index planes of cubic metals (100), (110), and (111). We develop here the basic framework, and apply it to the calculation of Fe (110) and Fe (111) surface energy formation. The results, compared with first principles calculations, show an improvement over previous semiempirical approaches.

A Class of Prediction-Correction Methods for Time-Varying Convex Optimization

NASA Astrophysics Data System (ADS)

Simonetto, Andrea; Mokhtari, Aryan; Koppel, Alec; Leus, Geert; Ribeiro, Alejandro

2016-09-01

This paper considers unconstrained convex optimization problems with time-varying objective functions. We propose algorithms with a discrete time-sampling scheme to find and track the solution trajectory based on prediction and correction steps, while sampling the problem data at a constant rate of $1/h$, where $h$ is the length of the sampling interval. The prediction step is derived by analyzing the iso-residual dynamics of the optimality conditions. The correction step adjusts for the distance between the current prediction and the optimizer at each time step, and consists either of one or multiple gradient steps or Newton steps, which respectively correspond to the gradient trajectory tracking (GTT) or Newton trajectory tracking (NTT) algorithms. Under suitable conditions, we establish that the asymptotic error incurred by both proposed methods behaves as $O(h^2)$, and in some cases as $O(h^4)$, which outperforms the state-of-the-art error bound of $O(h)$ for correction-only methods in the gradient-correction step. Moreover, when the characteristics of the objective function variation are not available, we propose approximate gradient and Newton tracking algorithms (AGT and ANT, respectively) that still attain these asymptotical error bounds. Numerical simulations demonstrate the practical utility of the proposed methods and that they improve upon existing techniques by several orders of magnitude.

A flux-gradient system for simultaneous measurement of the CH4, CO2, and H2O fluxes at a lake-air interface.

PubMed

Xiao, Wei; Liu, Shoudong; Li, Hanchao; Xiao, Qitao; Wang, Wei; Hu, Zhenghua; Hu, Cheng; Gao, Yunqiu; Shen, Jing; Zhao, Xiaoyan; Zhang, Mi; Lee, Xuhui

2014-12-16

Inland lakes play important roles in water and greenhouse gas cycling in the environment. This study aims to test the performance of a flux-gradient system for simultaneous measurement of the fluxes of water vapor, CO2, and CH4 at a lake-air interface. The concentration gradients over the water surface were measured with an analyzer based on the wavelength-scanned cavity ring-down spectroscopy technology, and the eddy diffusivity was measured with a sonic anemometer. Results of a zero-gradient test indicate a flux measurement precision of 4.8 W m(-2) for water vapor, 0.010 mg m(-2) s(-1) for CO2, and 0.029 μg m(-2) s(-1) for CH4. During the 620 day measurement period, 97%, 69%, and 67% of H2O, CO2, and CH4 hourly fluxes were higher in magnitude than the measurement precision, which confirms that the flux-gradient system had adequate precision for the measurement of the lake-air exchanges. This study illustrates four strengths of the flux-gradient method: (1) the ability to simultaneously measure the flux of H2O, CO2, and CH4; (2) negligibly small density corrections; (3) the ability to resolve small CH4 gradient and flux; and (4) continuous and noninvasive operation. The annual mean CH4 flux (1.8 g CH4 m(-2) year(-1)) at this hypereutrophic lake was close to the median value for inland lakes in the world (1.6 g CH4 m(-2) year(-1)). The system has adequate precision for CH4 flux for broad applications but requires further improvement to resolve small CO2 flux in many lakes.

Development and validation of a critical gradient energetic particle driven Alfven eigenmode transport model for DIII-D tilted neutral beam experiments

DOE PAGES

Waltz, Ronald E.; Bass, Eric M.; Heidbrink, William W.; ...

2015-10-30

Recent experiments with the DIII-D tilted neutral beam injection (NBI) varying the beam energetic particle (EP) source profiles have provided strong evidence that unstable Alfven eigenmodes (AE) drive stiff EP transport at a critical EP density gradient. Here the critical gradient is identified by the local AE growth rate being equal to the local ITG/TEM growth rate at the same low toroidal mode number. The growth rates are taken from the gyrokinetic code GYRO. Simulation show that the slowing down beam-like EP distribution has a slightly lower critical gradient than the Maxwellian. The ALPHA EP density transport code, used tomore » validate the model, combines the low-n stiff EP critical density gradient AE mid-core transport with the energy independent high-n ITG/TEM density transport model controling the central core EP density profile. For the on-axis NBI heated DIII-D shot 146102, while the net loss to the edge is small, about half the birth fast ions are transported from the central core r/a < 0.5 and the central density is about half the slowing down density. Lastly, these results are in good agreement with experimental fast ion pressure profiles inferred from MSE constrained EFIT equilibria.« less

Quantum corrections to the stress-energy tensor in thermodynamic equilibrium with acceleration

NASA Astrophysics Data System (ADS)

Becattini, F.; Grossi, E.

2015-08-01

We show that the stress-energy tensor has additional terms with respect to the ideal form in states of global thermodynamic equilibrium in flat spacetime with nonvanishing acceleration and vorticity. These corrections are of quantum origin and their leading terms are second order in the gradients of the thermodynamic fields. Their relevant coefficients can be expressed in terms of correlators of the stress-energy tensor operator and the generators of the Lorentz group. With respect to previous assessments, we find that there are more second-order coefficients and that all thermodynamic functions including energy density receive acceleration and vorticity dependent corrections. Notably, also the relation between ρ and p , that is, the equation of state, is affected by acceleration and vorticity. We have calculated the corrections for a free real scalar field—both massive and massless—and we have found that they increase, particularly for a massive field, at very high acceleration and vorticity and very low temperature. Finally, these nonideal terms depend on the explicit form of the stress-energy operator, implying that different stress-energy tensors of the scalar field—canonical or improved—are thermodynamically inequivalent.

Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

NASA Astrophysics Data System (ADS)

Pederson, Mark R.; Baruah, Tunna; Kao, Der-you; Basurto, Luis

2016-04-01

We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C60, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexity of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C60 molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

PubMed

Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda, Evanildo G; Sauer, Stephan P A

2016-02-05

Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles with noniterative triple excitations [CCSD(T)] calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr, and the AQZP basis set for Xe. For the dimers also, zero-point vibrational (ZPV) corrections are obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, ZPV, and relativistic corrections for the shieldings and chemical shifts is analyzed. © 2015 Wiley Periodicals, Inc.

The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface

NASA Astrophysics Data System (ADS)

Morbec, Juliana M.; Kratzer, Peter

2017-01-01

Using first-principles calculations based on density-functional theory (DFT), we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111) surface. We found that the inclusion of vdW corrections strongly affects the binding of both anthracene/Ag(111) and pentacene/Ag(111), yielding adsorption heights and energies more consistent with the experimental results than standard DFT calculations with generalized gradient approximation (GGA). For anthracene/Ag(111) the effect of the vdW interactions is even more dramatic: we found that "pure" DFT-GGA calculations (without including vdW corrections) result in preference for a tilted configuration, in contrast to the experimental observations of flat-lying adsorption; including vdW corrections, on the other hand, alters the binding geometry of anthracene/Ag(111), favoring the flat configuration. The electronic structure obtained using a self-consistent vdW scheme was found to be nearly indistinguishable from the conventional DFT electronic structure once the correct vdW geometry is employed for these physisorbed systems. Moreover, we show that a vdW correction scheme based on a hybrid functional DFT calculation (HSE) results in an improved description of the highest occupied molecular level of the adsorbed molecules.

X-ray tomography characterization of density gradient aerogel in laser targets

NASA Astrophysics Data System (ADS)

Borisenko, L.; Orekhov, A.; Musgrave, C.; Nazarov, W.; Merkuliev, Yu; Borisenko, N.

2016-04-01

The low-density solid laser target characterization studies begun with the SkyScan 1074 computer microtomograph (CMT) [1, 2] are now continued with higher resolution of SkyScan 1174. The research is particularly focused on the possibility to obtain, control and measure precisely the gradient density polymers for laser target production. Repeatability of the samples and possibility to obtain stable gradients are analysed. The measurements were performed on the mm-scale divinyl benzene (DVB) rods.

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

NASA Astrophysics Data System (ADS)

Seino, Junji; Kageyama, Ryo; Fujinami, Mikito; Ikabata, Yasuhiro; Nakai, Hiromi

2018-06-01

A semi-local kinetic energy density functional (KEDF) was constructed based on machine learning (ML). The present scheme adopts electron densities and their gradients up to third-order as the explanatory variables for ML and the Kohn-Sham (KS) kinetic energy density as the response variable in atoms and molecules. Numerical assessments of the present scheme were performed in atomic and molecular systems, including first- and second-period elements. The results of 37 conventional KEDFs with explicit formulae were also compared with those of the ML KEDF with an implicit formula. The inclusion of the higher order gradients reduces the deviation of the total kinetic energies from the KS calculations in a stepwise manner. Furthermore, our scheme with the third-order gradient resulted in the closest kinetic energies to the KS calculations out of the presented functionals.

Properties of ion temperature gradient and trapped electron modes in tokamak plasmas with inverted density profiles

NASA Astrophysics Data System (ADS)

Du, Huarong; Jhang, Hogun; Hahm, T. S.; Dong, J. Q.; Wang, Z. X.

2017-12-01

We perform a numerical study of linear stability of the ion temperature gradient (ITG) mode and the trapped electron mode (TEM) in tokamak plasmas with inverted density profiles. A local gyrokinetic integral equation is applied for this study. From comprehensive parametric scans, we obtain stability diagrams for ITG modes and TEMs in terms of density and temperature gradient scale lengths. The results show that, for the inverted density profile, there exists a normalized threshold temperature gradient above which the ITG mode and the TEM are either separately or simultaneously unstable. The instability threshold of the TEM for the inverted density profile is substantially different from that for normal and flat density profiles. In addition, deviations are found on the ITG threshold from an early analytic theory in sheared slab geometry with the adiabatic electron response [T. S. Hahm and W. M. Tang, Phys. Fluids B 1, 1185 (1989)]. A possible implication of this work on particle transport in pellet fueled tokamak plasmas is discussed.

Dynamic Aberration Correction for Conformal Window of High-Speed Aircraft Using Optimized Model-Based Wavefront Sensorless Adaptive Optics

PubMed Central

Dong, Bing; Li, Yan; Han, Xin-li; Hu, Bin

2016-01-01

For high-speed aircraft, a conformal window is used to optimize the aerodynamic performance. However, the local shape of the conformal window leads to large amounts of dynamic aberrations varying with look angle. In this paper, deformable mirror (DM) and model-based wavefront sensorless adaptive optics (WSLAO) are used for dynamic aberration correction of an infrared remote sensor equipped with a conformal window and scanning mirror. In model-based WSLAO, aberration is captured using Lukosz mode, and we use the low spatial frequency content of the image spectral density as the metric function. Simulations show that aberrations induced by the conformal window are dominated by some low-order Lukosz modes. To optimize the dynamic correction, we can only correct dominant Lukosz modes and the image size can be minimized to reduce the time required to compute the metric function. In our experiment, a 37-channel DM is used to mimic the dynamic aberration of conformal window with scanning rate of 10 degrees per second. A 52-channel DM is used for correction. For a 128 × 128 image, the mean value of image sharpness during dynamic correction is 1.436 × 10−5 in optimized correction and is 1.427 × 10−5 in un-optimized correction. We also demonstrated that model-based WSLAO can achieve convergence two times faster than traditional stochastic parallel gradient descent (SPGD) method. PMID:27598161

Density gradients at hydrogel interfaces for enhanced cell penetration.

PubMed

Simona, B R; Hirt, L; Demkó, L; Zambelli, T; Vörös, J; Ehrbar, M; Milleret, V

2015-04-01

We report that stiffness gradients facilitate infiltration of cells through otherwise cell-impermeable hydrogel interfaces. By enabling the separation of hydrogel manufacturing and cell seeding, and by improving cell colonization of additively manufactured hydrogel elements, interfacial density gradients present a promising strategy to progress in the creation of 3D tissue models.

Spatial and temporal demographic variation drives within-season fluctuations in sexual selection.

PubMed

Kasumovic, Michael M; Bruce, Matthew J; Andrade, Maydianne C B; Herberstein, Marie E

2008-09-01

Our understanding of selection in nature stems mainly from whole-season and cross-sectional estimates of selection gradients. These estimates suggest that selection is relatively constant within, but fluctuates between seasons. However, the strength of selection depends on demographics, and because demographics can vary within seasons, there is a gap in our understanding regarding the extent to which seasonal fluctuations in demographics may cause variation in selection. Here we use two populations of the golden orb-web spider (Nephila plumipes) that differ in density to examine how demographics change within a season and whether there are correlated shifts in selection. We demonstrate that there is within-season variation in sex ratio and density at multiple spatial and temporal scales. This variation led to changes in the competitive challenges that males encountered at different times of the season and was correlated with significant variation in selection gradients on male size and weight between sampling periods. We highlight the importance of understanding the biology of the organism under study to correctly determine the relevant scale in which to examine selection. We also argue that studies may underestimate the true variation in selection by averaging values, leading to misinterpretation of the effect of selection on phenotypic evolution.

High angular resolution diffusion imaging with stimulated echoes: compensation and correction in experiment design and analysis.

PubMed

Lundell, Henrik; Alexander, Daniel C; Dyrby, Tim B

2014-08-01

Stimulated echo acquisition mode (STEAM) diffusion MRI can be advantageous over pulsed-gradient spin-echo (PGSE) for diffusion times that are long compared with T2 . It therefore has potential for biomedical diffusion imaging applications at 7T and above where T2 is short. However, gradient pulses other than the diffusion gradients in the STEAM sequence contribute much greater diffusion weighting than in PGSE and lead to a disrupted experimental design. Here, we introduce a simple compensation to the STEAM acquisition that avoids the orientational bias and disrupted experiment design that these gradient pulses can otherwise produce. The compensation is simple to implement by adjusting the gradient vectors in the diffusion pulses of the STEAM sequence, so that the net effective gradient vector including contributions from diffusion and other gradient pulses is as the experiment intends. High angular resolution diffusion imaging (HARDI) data were acquired with and without the proposed compensation. The data were processed to derive standard diffusion tensor imaging (DTI) maps, which highlight the need for the compensation. Ignoring the other gradient pulses, a bias in DTI parameters from STEAM acquisition is found, due both to confounds in the analysis and the experiment design. Retrospectively correcting the analysis with a calculation of the full B matrix can partly correct for these confounds, but an acquisition that is compensated as proposed is needed to remove the effect entirely. © 2014 The Authors. NMR in Biomedicine published by John Wiley & Sons, Ltd.

Eye model for the ground squirrel

NASA Astrophysics Data System (ADS)

Sussman, Dafna; Chou, B. Ralph; Lakshminarayanan, Vasudevan

2011-11-01

This paper presents an anatomically-correct eye model for the ground squirrel, a diurnal, highly-developed mammal with high visual acuity. This model can assist in understanding the relationship between ocular structural development and its corresponding function. The eye model is constructed based on anatomical measurements of thicknesses and indices of refraction of the various ocular media. The model then derives the gradient index distribution of the crystalline lens using a ray tracing method with a Monte Carlo optimization. Results indicate a diffraction-limited ocular behaviour, implying the visual acuity of the ground squirrel is more likely to be limited by photoreceptor density and diffraction effects, than by ocular geometry.

Epoxide reduction with hydrazine on graphene: a first principles study.

PubMed

Kim, Min Chan; Hwang, Gyeong S; Ruoff, Rodney S

2009-08-14

Mechanisms for epoxide reduction with hydrazine on a single-layer graphene sheet are examined using quantum mechanical calculations within the framework of gradient-corrected spin-polarized density-functional theory. We find that the reduction reaction is mainly governed by epoxide ring opening which is initiated by H transfer from hydrazine or its derivatives. In addition, our calculations suggest that the epoxide reduction by hydrazine may predominantly follow a direct Eley-Rideal mechanism rather than a Langmuir-Hinshelwood mechanism. We also discuss the generation of various hydrazine derivatives during the reduction of graphene oxide with hydrazine and their potential contribution to lowering the barrier height of epoxide ring opening.

Automated correction of improperly rotated diffusion gradient orientations in diffusion weighted MRI.

PubMed

Jeurissen, Ben; Leemans, Alexander; Sijbers, Jan

2014-10-01

Ensuring one is using the correct gradient orientations in a diffusion MRI study can be a challenging task. As different scanners, file formats and processing tools use different coordinate frame conventions, in practice, users can end up with improperly oriented gradient orientations. Using such wrongly oriented gradient orientations for subsequent diffusion parameter estimation will invalidate all rotationally variant parameters and fiber tractography results. While large misalignments can be detected by visual inspection, small rotations of the gradient table (e.g. due to angulation of the acquisition plane), are much more difficult to detect. In this work, we propose an automated method to align the coordinate frame of the gradient orientations with that of the corresponding diffusion weighted images, using a metric based on whole brain fiber tractography. By transforming the gradient table and measuring the average fiber trajectory length, we search for the transformation that results in the best global 'connectivity'. To ensure a fast calculation of the metric we included a range of algorithmic optimizations in our tractography routine. To make the optimization routine robust to spurious local maxima, we use a stochastic optimization routine that selects a random set of seed points on each evaluation. Using simulations, we show that our method can recover the correct gradient orientations with high accuracy and precision. In addition, we demonstrate that our technique can successfully recover rotated gradient tables on a wide range of clinically realistic data sets. As such, our method provides a practical and robust solution to an often overlooked pitfall in the processing of diffusion MRI. Copyright © 2014 Elsevier B.V. All rights reserved.

Sedimentation dynamics and equilibrium profiles in multicomponent mixtures of colloidal particles.

PubMed

Spruijt, E; Biesheuvel, P M

2014-02-19

In this paper we give a general theoretical framework that describes the sedimentation of multicomponent mixtures of particles with sizes ranging from molecules to macroscopic bodies. Both equilibrium sedimentation profiles and the dynamic process of settling, or its converse, creaming, are modeled. Equilibrium profiles are found to be in perfect agreement with experiments. Our model reconciles two apparently contradicting points of view about buoyancy, thereby resolving a long-lived paradox about the correct choice of the buoyant density. On the one hand, the buoyancy force follows necessarily from the suspension density, as it relates to the hydrostatic pressure gradient. On the other hand, sedimentation profiles of colloidal suspensions can be calculated directly using the fluid density as apparent buoyant density in colloidal systems in sedimentation-diffusion equilibrium (SDE) as a result of balancing gravitational and thermodynamic forces. Surprisingly, this balance also holds in multicomponent mixtures. This analysis resolves the ongoing debate of the correct choice of buoyant density (fluid or suspension): both approaches can be used in their own domain. We present calculations of equilibrium sedimentation profiles and dynamic sedimentation that show the consequences of these insights. In bidisperse mixtures of colloids, particles with a lower mass density than the homogeneous suspension will first cream and then settle, whereas particles with a suspension-matched mass density form transient, bimodal particle distributions during sedimentation, which disappear when equilibrium is reached. In all these cases, the centers of the distributions of the particles with the lowest mass density of the two, regardless of their actual mass, will be located in equilibrium above the so-called isopycnic point, a natural consequence of their hard-sphere interactions. We include these interactions using the Boublik-Mansoori-Carnahan-Starling-Leland (BMCSL) equation of state. Finally, we demonstrate that our model is not limited to hard spheres, by extending it to charged spherical particles, and to dumbbells, trimers and short chains of connected beads.

Ultra-fine-scale filamentary structures in the Outer Corona and the Solar Magnetic Field

NASA Technical Reports Server (NTRS)

Woo, Richard

2006-01-01

Filamentary structures following magnetic field lines pervade the Sun's atmosphere and offer us insight into the solar magnetic field. Radio propagation measurements have shown that the smallest filamentary structures in the solar corona are more than 2 orders of magnitude finer than those seen in solar imaging. Here we use radio Doppler measurements to characterize their transverse density gradient and determine their finest scale in the outer corona at 20-30 R(circled dot operator), where open magnetic fields prevail. Filamentary structures overly active regions have the steepest gradient and finest scale, while those overlying coronal holes have the shallowest gradient and least finest scale. Their organization by the underlying corona implies that these subresolution structures extend radially from the entire Sun, confirming that they trace the coronal magnetic field responsible for the radial expansion of the solar wind. That they are rooted all over the Sun elucidates the association between the magnetic field of the photosphere and that of the corona, as revealed by the similarity between the power spectra of the photospheric field and the coronal density fluctuations. This association along with the persistence of filamentary structures far from the Sun demonstrate that subresolution magnetic fields must play an important role not only in magnetic coupling of the photosphere and corona, but also in coronal heating and solar wind acceleration through the process of small-scale magnetic reconnection. They also explain why current widely used theoretical models that extrapolate photospheric magnetic fields into the corona do not predict the correct source of the solar wind.

Gradient nonlinearity calibration and correction for a compact, asymmetric magnetic resonance imaging gradient system

PubMed Central

Tao, S; Trzasko, J D; Gunter, J L; Weavers, P T; Shu, Y; Huston, J; Lee, S K; Tan, E T; Bernstein, M A

2017-01-01

Due to engineering limitations, the spatial encoding gradient fields in conventional magnetic resonance imaging cannot be perfectly linear and always contain higher-order, nonlinear components. If ignored during image reconstruction, gradient nonlinearity (GNL) manifests as image geometric distortion. Given an estimate of the GNL field, this distortion can be corrected to a degree proportional to the accuracy of the field estimate. The GNL of a gradient system is typically characterized using a spherical harmonic polynomial model with model coefficients obtained from electromagnetic simulation. Conventional whole-body gradient systems are symmetric in design; typically, only odd-order terms up to the 5th-order are required for GNL modeling. Recently, a high-performance, asymmetric gradient system was developed, which exhibits more complex GNL that requires higher-order terms including both odd- and even-orders for accurate modeling. This work characterizes the GNL of this system using an iterative calibration method and a fiducial phantom used in ADNI (Alzheimer’s Disease Neuroimaging Initiative). The phantom was scanned at different locations inside the 26-cm diameter-spherical-volume of this gradient, and the positions of fiducials in the phantom were estimated. An iterative calibration procedure was utilized to identify the model coefficients that minimize the mean-squared-error between the true fiducial positions and the positions estimated from images corrected using these coefficients. To examine the effect of higher-order and even-order terms, this calibration was performed using spherical harmonic polynomial of different orders up to the 10th-order including even- and odd-order terms, or odd-order only. The results showed that the model coefficients of this gradient can be successfully estimated. The residual root-mean-squared-error after correction using up to the 10th-order coefficients was reduced to 0.36 mm, yielding spatial accuracy comparable to conventional whole-body gradients. The even-order terms were necessary for accurate GNL modeling. In addition, the calibrated coefficients improved image geometric accuracy compared with the simulation-based coefficients. PMID:28033119

Merging Features and Optical-Near Infrared Color Gradients of Early-type Galaxies

NASA Astrophysics Data System (ADS)

Kim, Duho; Im, M.

2012-01-01

It has been suggested that merging plays an important role in the formation and the evolution of early-type galaxies (ETGs). Optical-NIR color gradients of ETGs in high density environments are found to be less steep than those of ETGs in low density environments, hinting frequent merger activities in ETGs in high density environments. In order to examine if the flat color gradients are the result of dry mergers, we studied the relations between merging features, color gradient, and environments of 198 low redshift ETGs selected from Sloan Digital Sky Survey (SDSS) Stripe82. Near Infrared (NIR) images are taken from UKIRT Infrared Deep Sky Survey (UKIDSS) Large Area Survey (LAS). Color(r-K) gradients of ETGs with tidal features are a little flatter than relaxed ETGs, but not significant. We found that massive (>1011.3 M⊙) relaxed ETGs have 2.5 times less scattered color gradients than less massive ETGs. The less scattered color gradients of massive ETGs could be evidence of dry merger processes in the evolution of massive ETGs. We found no relation between color gradients of ETGs and their environments.

Influence of eddy current, Maxwell and gradient field corrections on 3D flow visualization of 3D CINE PC-MRI data.

PubMed

Lorenz, Ramona; Bock, Jelena; Snyder, Jeff; Korvink, Jan G; Jung, Bernd A; Markl, Michael

2014-07-01

The measurement of velocities based on phase contrast MRI can be subject to different phase offset errors which can affect the accuracy of velocity data. The purpose of this study was to determine the impact of these inaccuracies and to evaluate different correction strategies on three-dimensional visualization. Phase contrast MRI was performed on a 3 T system (Siemens Trio) for in vitro (curved/straight tube models; venc: 0.3 m/s) and in vivo (aorta/intracranial vasculature; venc: 1.5/0.4 m/s) data. For comparison of the impact of different magnetic field gradient designs, in vitro data was additionally acquired on a wide bore 1.5 T system (Siemens Espree). Different correction methods were applied to correct for eddy currents, Maxwell terms, and gradient field inhomogeneities. The application of phase offset correction methods lead to an improvement of three-dimensional particle trace visualization and count. The most pronounced differences were found for in vivo/in vitro data (68%/82% more particle traces) acquired with a low venc (0.3 m/s/0.4 m/s, respectively). In vivo data acquired with high venc (1.5 m/s) showed noticeable but only minor improvement. This study suggests that the correction of phase offset errors can be important for a more reliable visualization of particle traces but is strongly dependent on the velocity sensitivity, object geometry, and gradient coil design. Copyright © 2013 Wiley Periodicals, Inc.

Influence of Eddy Current, Maxwell and Gradient Field Corrections on 3D Flow Visualization of 3D CINE PC-MRI Data

PubMed Central

Lorenz, R.; Bock, J.; Snyder, J.; Korvink, J.G.; Jung, B.A.; Markl, M.

2013-01-01

Purpose The measurement of velocities based on PC-MRI can be subject to different phase offset errors which can affect the accuracy of velocity data. The purpose of this study was to determine the impact of these inaccuracies and to evaluate different correction strategies on 3D visualization. Methods PC-MRI was performed on a 3 T system (Siemens Trio) for in vitro (curved/straight tube models; venc: 0.3 m/s) and in vivo (aorta/intracranial vasculature; venc: 1.5/0.4 m/s) data. For comparison of the impact of different magnetic field gradient designs, in vitro data was additionally acquired on a wide bore 1.5 T system (Siemens Espree). Different correction methods were applied to correct for eddy currents, Maxwell terms and gradient field inhomogeneities. Results The application of phase offset correction methods lead to an improvement of 3D particle trace visualization and count. The most pronounced differences were found for in vivo/in vitro data (68%/82% more particle traces) acquired with a low venc (0.3 m/s/0.4 m/s, respectively). In vivo data acquired with high venc (1.5 m/s) showed noticeable but only minor improvement. Conclusion This study suggests that the correction of phase offset errors can be important for a more reliable visualization of particle traces but is strongly dependent on the velocity sensitivity, object geometry, and gradient coil design. PMID:24006013

Method and means for a spatial and temporal probe for laser-generated plumes based on density gradients

DOEpatents

Yeung, Edward S.; Chen, Guoying

1990-05-01

A method and means for a spatial and temporal probe for laser generated plumes based on density gradients includes generation of a plume of vaporized material from a surface by an energy source. The probe laser beam is positioned so that the plume passes through the probe laser beam. Movement of the probe laser beam caused by refraction from the density gradient of the plume is monitored. Spatial and temporal information, correlated to one another, is then derived.

Elevation correction factor for absolute pressure measurements

NASA Technical Reports Server (NTRS)

Panek, Joseph W.; Sorrells, Mark R.

1996-01-01

With the arrival of highly accurate multi-port pressure measurement systems, conditions that previously did not affect overall system accuracy must now be scrutinized closely. Errors caused by elevation differences between pressure sensing elements and model pressure taps can be quantified and corrected. With multi-port pressure measurement systems, the sensing elements are connected to pressure taps that may be many feet away. The measurement system may be at a different elevation than the pressure taps due to laboratory space or test article constraints. This difference produces a pressure gradient that is inversely proportional to height within the interface tube. The pressure at the bottom of the tube will be higher than the pressure at the top due to the weight of the tube's column of air. Tubes with higher pressures will exhibit larger absolute errors due to the higher air density. The above effect is well documented but has generally been taken into account with large elevations only. With error analysis techniques, the loss in accuracy from elevation can be easily quantified. Correction factors can be applied to maintain the high accuracies of new pressure measurement systems.

Product suitability of wood...determined by density gradients across growth rings

Treesearch

Robert M. Echols

1972-01-01

The suitability of wood for various uses can be determined by synthesizing single growth-ring density curves from accumulated means of wood density classes. Wood density gradients across growth rings were measured in large increment cores from 46-year-old ponderosa pines (Pinus ponderosa Laws.) by using X-rays. Of the 48 trees analyzed, 36 had been...

Numerical Study on Density Gradient Carbon-Carbon Composite for Vertical Launching System

NASA Astrophysics Data System (ADS)

Yoon, Jin-Young; Kim, Chun-Gon; Lim, Juhwan

2018-04-01

This study presents new carbon-carbon (C/C) composite that has a density gradient within single material, and estimates its heat conduction performance by a numerical method. To address the high heat conduction of a high-density C/C, which can cause adhesion separation in the steel structures of vertical launching systems, density gradient carbon-carbon (DGCC) composite is proposed due to its exhibiting low thermal conductivity as well as excellent ablative resistance. DGCC is manufactured by hybridizing two different carbonization processes into a single carbon preform. One part exhibits a low density using phenolic resin carbonization to reduce heat conduction, and the other exhibits a high density using thermal gradient-chemical vapor infiltration for excellent ablative resistance. Numerical analysis for DGCC is performed with a heat conduction problem, and internal temperature distributions are estimated by the forward finite difference method. Material properties of the transition density layer, which is inevitably formed during DGCC manufacturing, are assumed to a combination of two density layers for numerical analysis. By comparing numerical results with experimental data, we validate that DGCC exhibits a low thermal conductivity, and it can serve as highly effective ablative material for vertical launching systems.

A refined model of sedimentary rock cover in the southeastern part of the Congo basin from GOCE gravity and vertical gravity gradient observations

NASA Astrophysics Data System (ADS)

Martinec, Zdeněk; Fullea, Javier

2015-03-01

We aim to interpret the vertical gravity and vertical gravity gradient of the GOCE-GRACE combined gravity model over the southeastern part of the Congo basin to refine the published model of sedimentary rock cover. We use the GOCO03S gravity model and evaluate its spherical harmonic representation at or near the Earth's surface. In this case, the gradiometry signals are enhanced as compared to the original measured GOCE gradients at satellite height and better emphasize the spatial pattern of sedimentary geology. To avoid aliasing, the omission error of the modelled gravity induced by the sedimentary rocks is adjusted to that of the GOCO03S gravity model. The mass-density Green's functions derived for the a priori structure of the sediments show a slightly greater sensitivity to the GOCO03S vertical gravity gradient than to the vertical gravity. Hence, the refinement of the sedimentary model is carried out for the vertical gravity gradient over the basin, such that a few anomalous values of the GOCO03S-derived vertical gravity gradient are adjusted by refining the model. We apply the 5-parameter Helmert's transformation, defined by 2 translations, 1 rotation and 2 scale parameters that are searched for by the steepest descent method. The refined sedimentary model is only slightly changed with respect to the original map, but it significantly improves the fit of the vertical gravity and vertical gravity gradient over the basin. However, there are still spatial features in the gravity and gradiometric data that remain unfitted by the refined model. These may be due to lateral density variation that is not contained in the model, a density contrast at the Moho discontinuity, lithospheric density stratifications or mantle convection. In a second step, the refined sedimentary model is used to find the vertical density stratification of sedimentary rocks. Although the gravity data can be interpreted by a constant sedimentary density, such a model does not correspond to the gravitational compaction of sedimentary rocks. Therefore, the density model is extended by including a linear increase in density with depth. Subsequent L2 and L∞ norm minimization procedures are applied to find the density parameters by adjusting both the vertical gravity and the vertical gravity gradient. We found that including the vertical gravity gradient in the interpretation of the GOCO03S-derived data reduces the non-uniqueness of the inverse gradiometric problem for density determination. The density structure of the sedimentary formations that provide the optimum predictions of the GOCO03S-derived gravity and vertical gradient of gravity consists of a surface density contrast with respect to surrounding rocks of 0.24-0.28 g/cm3 and its decrease with depth of 0.05-0.25 g/cm3 per 10 km. Moreover, the case where the sedimentary rocks are gravitationally completely compacted in the deepest parts of the basin is supported by L∞ norm minimization. However, this minimization also allows a remaining density contrast at the deepest parts of the sedimentary basin of about 0.1 g/cm3.

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients.

PubMed

Łazarski, Roman; Burow, Asbjörn Manfred; Grajciar, Lukáš; Sierka, Marek

2016-10-30

A full implementation of analytical energy gradients for molecular and periodic systems is reported in the TURBOMOLE program package within the framework of Kohn-Sham density functional theory using Gaussian-type orbitals as basis functions. Its key component is a combination of density fitting (DF) approximation and continuous fast multipole method (CFMM) that allows for an efficient calculation of the Coulomb energy gradient. For exchange-correlation part the hierarchical numerical integration scheme (Burow and Sierka, Journal of Chemical Theory and Computation 2011, 7, 3097) is extended to energy gradients. Computational efficiency and asymptotic O(N) scaling behavior of the implementation is demonstrated for various molecular and periodic model systems, with the largest unit cell of hematite containing 640 atoms and 19,072 basis functions. The overall computational effort of energy gradient is comparable to that of the Kohn-Sham matrix formation. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Dynamically balanced absolute sea level of the global ocean derived from near-surface velocity observations

NASA Astrophysics Data System (ADS)

Niiler, Pearn P.; Maximenko, Nikolai A.; McWilliams, James C.

2003-11-01

The 1992-2002 time-mean absolute sea level distribution of the global ocean is computed for the first time from observations of near-surface velocity. For this computation, we use the near-surface horizontal momentum balance. The velocity observed by drifters is used to compute the Coriolis force and the force due to acceleration of water parcels. The anomaly of horizontal pressure gradient is derived from satellite altimetry and corrects the temporal bias in drifter data distribution. NCEP reanalysis winds are used to compute the force due to Ekman currents. The mean sea level gradient force, which closes the momentum balance, is integrated for mean sea level. We find that our computation agrees, within uncertainties, with the sea level computed from the geostrophic, hydrostatic momentum balance using historical mean density, except in the Antarctic Circumpolar Current. A consistent horizontally and vertically dynamically balanced, near-surface, global pressure field has now been derived from observations.

Tripolar vortex formation in dense quantum plasma with ion-temperature-gradients

NASA Astrophysics Data System (ADS)

Qamar, Anisa; Ata-ur-Rahman, Mirza, Arshad M.

2012-05-01

We have derived system of nonlinear equations governing the dynamics of low-frequency electrostatic toroidal ion-temperature-gradient mode for dense quantum magnetoplasma. For some specific profiles of the equilibrium density, temperature, and ion velocity gradients, the nonlinear equations admit a stationary solution in the form of a tripolar vortex. These results are relevant to understand nonlinear structure formation in dense quantum plasmas in the presence of equilibrium ion-temperature and density gradients.

Gravity gradient preprocessing at the GOCE HPF

NASA Astrophysics Data System (ADS)

Bouman, J.; Rispens, S.; Gruber, T.; Schrama, E.; Visser, P.; Tscherning, C. C.; Veicherts, M.

2009-04-01

One of the products derived from the GOCE observations are the gravity gradients. These gravity gradients are provided in the Gradiometer Reference Frame (GRF) and are calibrated in-flight using satellite shaking and star sensor data. In order to use these gravity gradients for application in Earth sciences and gravity field analysis, additional pre-processing needs to be done, including corrections for temporal gravity field signals to isolate the static gravity field part, screening for outliers, calibration by comparison with existing external gravity field information and error assessment. The temporal gravity gradient corrections consist of tidal and non-tidal corrections. These are all generally below the gravity gradient error level, which is predicted to show a 1/f behaviour for low frequencies. In the outlier detection the 1/f error is compensated for by subtracting a local median from the data, while the data error is assessed using the median absolute deviation. The local median acts as a high-pass filter and it is robust as is the median absolute deviation. Three different methods have been implemented for the calibration of the gravity gradients. All three methods use a high-pass filter to compensate for the 1/f gravity gradient error. The baseline method uses state-of-the-art global gravity field models and the most accurate results are obtained if star sensor misalignments are estimated along with the calibration parameters. A second calibration method uses GOCE GPS data to estimate a low degree gravity field model as well as gravity gradient scale factors. Both methods allow to estimate gravity gradient scale factors down to the 10-3 level. The third calibration method uses high accurate terrestrial gravity data in selected regions to validate the gravity gradient scale factors, focussing on the measurement band. Gravity gradient scale factors may be estimated down to the 10-2 level with this method.

Preprocessing of gravity gradients at the GOCE high-level processing facility

NASA Astrophysics Data System (ADS)

Bouman, Johannes; Rispens, Sietse; Gruber, Thomas; Koop, Radboud; Schrama, Ernst; Visser, Pieter; Tscherning, Carl Christian; Veicherts, Martin

2009-07-01

One of the products derived from the gravity field and steady-state ocean circulation explorer (GOCE) observations are the gravity gradients. These gravity gradients are provided in the gradiometer reference frame (GRF) and are calibrated in-flight using satellite shaking and star sensor data. To use these gravity gradients for application in Earth scienes and gravity field analysis, additional preprocessing needs to be done, including corrections for temporal gravity field signals to isolate the static gravity field part, screening for outliers, calibration by comparison with existing external gravity field information and error assessment. The temporal gravity gradient corrections consist of tidal and nontidal corrections. These are all generally below the gravity gradient error level, which is predicted to show a 1/ f behaviour for low frequencies. In the outlier detection, the 1/ f error is compensated for by subtracting a local median from the data, while the data error is assessed using the median absolute deviation. The local median acts as a high-pass filter and it is robust as is the median absolute deviation. Three different methods have been implemented for the calibration of the gravity gradients. All three methods use a high-pass filter to compensate for the 1/ f gravity gradient error. The baseline method uses state-of-the-art global gravity field models and the most accurate results are obtained if star sensor misalignments are estimated along with the calibration parameters. A second calibration method uses GOCE GPS data to estimate a low-degree gravity field model as well as gravity gradient scale factors. Both methods allow to estimate gravity gradient scale factors down to the 10-3 level. The third calibration method uses high accurate terrestrial gravity data in selected regions to validate the gravity gradient scale factors, focussing on the measurement band. Gravity gradient scale factors may be estimated down to the 10-2 level with this method.

Blob dynamics in TORPEX poloidal null configurations

NASA Astrophysics Data System (ADS)

Shanahan, B. W.; Dudson, B. D.

2016-12-01

3D blob dynamics are simulated in X-point magnetic configurations in the TORPEX device via a non-field-aligned coordinate system, using an isothermal model which evolves density, vorticity, parallel velocity and parallel current density. By modifying the parallel gradient operator to include perpendicular perturbations from poloidal field coils, numerical singularities associated with field aligned coordinates are avoided. A comparison with a previously developed analytical model (Avino 2016 Phys. Rev. Lett. 116 105001) is performed and an agreement is found with minimal modification. Experimental comparison determines that the null region can cause an acceleration of filaments due to increasing connection length, but this acceleration is small relative to other effects, which we quantify. Experimental measurements (Avino 2016 Phys. Rev. Lett. 116 105001) are reproduced, and the dominant acceleration mechanism is identified as that of a developing dipole in a moving background. Contributions from increasing connection length close to the null point are a small correction.

Generalization of the van der Pauw Method: Analyzing Longitudinal Magnetoresistance Asymmetry to Quantify Doping Gradients

NASA Astrophysics Data System (ADS)

Grayson, M.; Zhou, Wang; Yoo, Heun-Mo; Prabhu-Gaunkar, S.; Tiemann, L.; Reichl, C.; Wegscheider, W.

A longitudinal magnetoresistance asymmetry (LMA) between a positive and negative magnetic field is known to occur in both the extreme quantum limit and the classical Drude limit in samples with a nonuniform doping density. By analyzing the current stream function in van der Pauw measurement geometry, it is shown that the electron density gradient can be quantitatively deduced from this LMA in the Drude regime. Results agree with gradients interpolated from local densities calibrated across an entire wafer, establishing a generalization of the van der Pauw method to quantify density gradients. Results will be shown of various semoconductor systems where this method is applied, from bulk doped semiconductors, to exfoliated 2D materials. McCormick Catalyst Award from Northwestern University, EECS Bridge Funding, and AFOSR FA9550-15-1-0247.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

NASA Astrophysics Data System (ADS)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.

PubMed

Antony, Jens; Grimme, Stefan; Liakos, Dimitrios G; Neese, Frank

2011-10-20

With dispersion-corrected density functional theory (DFT-D3) intermolecular interaction energies for a diverse set of noncovalently bound protein-ligand complexes from the Protein Data Bank are calculated. The focus is on major contacts occurring between the drug molecule and the binding site. Generalized gradient approximation (GGA), meta-GGA, and hybrid functionals are used. DFT-D3 interaction energies are benchmarked against the best available wave function based results that are provided by the estimated complete basis set (CBS) limit of the local pair natural orbital coupled-electron pair approximation (LPNO-CEPA/1) and compared to MP2 and semiempirical data. The size of the complexes and their interaction energies (ΔE(PL)) varies between 50 and 300 atoms and from -1 to -65 kcal/mol, respectively. Basis set effects are considered by applying extended sets of triple- to quadruple-ζ quality. Computed total ΔE(PL) values show a good correlation with the dispersion contribution despite the fact that the protein-ligand complexes contain many hydrogen bonds. It is concluded that an adequate, for example, asymptotically correct, treatment of dispersion interactions is necessary for the realistic modeling of protein-ligand binding. Inclusion of the dispersion correction drastically reduces the dependence of the computed interaction energies on the density functional compared to uncorrected DFT results. DFT-D3 methods provide results that are consistent with LPNO-CEPA/1 and MP2, the differences of about 1-2 kcal/mol on average (<5% of ΔE(PL)) being on the order of their accuracy, while dispersion-corrected semiempirical AM1 and PM3 approaches show a deviating behavior. The DFT-D3 results are found to depend insignificantly on the choice of the short-range damping model. We propose to use DFT-D3 as an essential ingredient in a QM/MM approach for advanced virtual screening approaches of protein-ligand interactions to be combined with similarly "first-principle" accounts for the estimation of solvation and entropic effects.

Temperature Gradients on the Cell Wall in the Critical Viscosity Experiment

NASA Technical Reports Server (NTRS)

Berg, Robert F.; Moldover, Michael R.

1993-01-01

Because of the diverging susceptibility delta rho/delta Tau near the liquid-vapor critical point, temperature gradients must be kept small to maintain adequate sample homogeneity. In our Science Requirements Document we paid particular attention to radial density gradients caused by equilibration of the xenon sample. Axial density gradients were addressed through the requirement that the cell's copper wall have a gradient less than 22 microK/m. This report re-examines the cell wall's temperature distribution in more detail by estimating all known significant contributions to temperature differences on the cell's wall.

Binding in pair potentials of liquid simple metals from nonlocality in electronic kinetic energy

NASA Technical Reports Server (NTRS)

Perrot, F.; March, N. H.

1990-01-01

The paper presents an explicit expression for the pair potential in liquid simple metals from low-order density-gradient theory when the superposition of single-center displaced charges is employed. Numerical results are presented for the gradient expansion pair interaction in liquid Na and Be. The low-order density-gradient equation for the pair potential is presented.

MEMS cantilever based magnetic field gradient sensor

NASA Astrophysics Data System (ADS)

Dabsch, Alexander; Rosenberg, Christoph; Stifter, Michael; Keplinger, Franz

2017-05-01

This paper describes major contributions to a MEMS magnetic field gradient sensor. An H-shaped structure supported by four arms with two circuit paths on the surface is designed for measuring two components of the magnetic flux density and one component of the gradient. The structure is produced from silicon wafers by a dry etching process. The gold leads on the surface carry the alternating current which interacts with the magnetic field component perpendicular to the direction of the current. If the excitation frequency is near to a mechanical resonance, vibrations with an amplitude within the range of 1-103 nm are expected. Both theoretical (simulations and analytic calculations) and experimental analysis have been carried out to optimize the structures for different strength of the magnetic gradient. In the same way the impact of the coupling structure on the resonance frequency and of different operating modes to simultaneously measure two components of the flux density were tested. For measuring the local gradient of the flux density the structure was operated at the first symmetrical and the first anti-symmetrical mode. Depending on the design, flux densities of approximately 2.5 µT and gradients starting from 1 µT mm-1 can be measured.

Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

NASA Astrophysics Data System (ADS)

Rolke, J.; Brion, C. E.

1996-06-01

The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.

Method and means for a spatial and temporal probe for laser-generated plumes based on density gradients

DOEpatents

Yeung, E.S.; Chen, G.

1990-05-01

A method and means are disclosed for a spatial and temporal probe for laser generated plumes based on density gradients includes generation of a plume of vaporized material from a surface by an energy source. The probe laser beam is positioned so that the plume passes through the probe laser beam. Movement of the probe laser beam caused by refraction from the density gradient of the plume is monitored. Spatial and temporal information, correlated to one another, is then derived. 15 figs.

Evaluation of effects of geometrical parameters on density distribution in compaction of PM gears

NASA Astrophysics Data System (ADS)

Khodaee, Alireza; Melander, Arne

2017-10-01

The usage of powder metallurgy (PM) for manufacturing of transmission components in automotive industries has been studied by many researchers. PM components have become of interest in recent years due to advancements in post processing possibilities such as hot isostatic pressing (HIP). Still in many of the forming process routes for making components from PM materials, the compaction of the powder into green component is the first step. Compaction is required to put the powder into the near net shape of the desired component and it causes a density gradient in the body of the green component. Basically the friction between powder particles and between the powder particles and die walls are the well-known roots for such density gradients in the compacted component. Looking at forming of PM gears, the gradient in density is one of the most important roots of problems in the processing of PM gears as well. That is because making a gear with full density and no pores will be very costly if large density gradients exist in the green component. The purpose of this study is to find the possible relations between the gear geometry and the density gradients in the green component after compaction in addition to the friction effects. For this purpose several gears should be tested. To reduce the research costs, the finite element (FE) method is used. First a FE model of the compaction process is developed and verified. To investigate the relations between the density gradients and the gear parameters such as addendum diameter (da) and the face width (b) several gear geometries have been studied. The compaction of selected gears is simulated using the FE model. The simulations results which are the distribution of density in the green component are evaluated and discussed and conclusion are made based on them.

Correlations between quasi-coherent fluctuations and the pedestal evolution during the inter-edge localized modes phase on DIII-D

DOE PAGES

Diallo, A.; Groebner, R. J.; Rhodes, T. L.; ...

2015-05-15

Direct measurements of the pedestal recovery during an edge-localized mode cycle provide evidence that quasi-coherent fluctuations (QCFs) play a role in the inter-ELM pedestal dynamics. When using fast Thomson scattering measurements, we found that the pedestal density and temperature evolutions are probed on sub-millisecond time scales to show a fast recovery of the density gradient compared to the temperature gradient. The temperature gradient appears to provide a drive for the onset of quasi-coherent fluctuations (as measured with the magnetic probe and the density diagnostics) localized in the pedestal. The amplitude evolution of these QCFs tracks the temperature gradient evolution includingmore » its saturation. Such correlation suggests that these QCFs play a key role in limiting the pedestal temperature gradient. Moreover, the saturation of the QCFs coincides with the pressure gradient reaching the kinetic-ballooning mode (KBM) critical gradient as predicted by EPED1. Furthermore, linear microinstability analysis using GS2 indicates that the steep gradient is near the KBM threshold. Finally, the modeling and the observations together suggest that QCFs are consistent with dominant KBMs, although microtearing cannot be excluded as subdominant.« less

Structure and State of Stress of the Chilean Subduction Zone from Terrestrial and Satellite-Derived Gravity and Gravity Gradient Data

NASA Astrophysics Data System (ADS)

Gutknecht, B. D.; Götze, H.-J.; Jahr, T.; Jentzsch, G.; Mahatsente, R.; Zeumann, St.

2014-11-01

It is well known that the quality of gravity modelling of the Earth's lithosphere is heavily dependent on the limited number of available terrestrial gravity data. More recently, however, interest has grown within the geoscientific community to utilise the homogeneously measured satellite gravity and gravity gradient data for lithospheric scale modelling. Here, we present an interdisciplinary approach to determine the state of stress and rate of deformation in the Central Andean subduction system. We employed gravity data from terrestrial, satellite-based and combined sources using multiple methods to constrain stress, strain and gravitational potential energy (GPE). Well-constrained 3D density models, which were partly optimised using the combined regional gravity model IMOSAGA01C (Hosse et al. in Surv Geophys, 2014, this issue), were used as bases for the computation of stress anomalies on the top of the subducting oceanic Nazca plate and GPE relative to the base of the lithosphere. The geometries and physical parameters of the 3D density models were used for the computation of stresses and uplift rates in the dynamic modelling. The stress distributions, as derived from the static and dynamic modelling, reveal distinct positive anomalies of up to 80 MPa along the coastal Jurassic batholith belt. The anomalies correlate well with major seismicity in the shallow parts of the subduction system. Moreover, the pattern of stress distributions in the Andean convergent zone varies both along the north-south and west-east directions, suggesting that the continental fore-arc is highly segmented. Estimates of GPE show that the high Central Andes might be in a state of horizontal deviatoric tension. Models of gravity gradients from the Gravity field and steady-state Ocean Circulation Explorer (GOCE) satellite mission were used to compute Bouguer-like gradient anomalies at 8 km above sea level. The analysis suggests that data from GOCE add significant value to the interpretation of lithospheric structures, given that the appropriate topographic correction is applied.

Development and validation of a critical gradient energetic particle driven Alfven eigenmode transport model for DIII-D tilted neutral beam experiments

NASA Astrophysics Data System (ADS)

Waltz, R. E.; Bass, E. M.; Heidbrink, W. W.; VanZeeland, M. A.

2015-11-01

Recent experiments with the DIII-D tilted neutral beam injection (NBI) varying the beam energetic particle (EP) source profiles have provided strong evidence that unstable Alfven eigenmodes (AE) drive stiff EP transport at a critical EP density gradient [Heidbrink et al 2013 Nucl. Fusion 53 093006]. Here the critical gradient is identified by the local AE growth rate being equal to the local ITG/TEM growth rate at the same low toroidal mode number. The growth rates are taken from the gyrokinetic code GYRO. Simulation show that the slowing down beam-like EP distribution has a slightly lower critical gradient than the Maxwellian. The ALPHA EP density transport code [Waltz and Bass 2014 Nucl. Fusion 54 104006], used to validate the model, combines the low-n stiff EP critical density gradient AE mid-core transport with the Angioni et al (2009 Nucl. Fusion 49 055013) energy independent high-n ITG/TEM density transport model controling the central core EP density profile. For the on-axis NBI heated DIII-D shot 146102, while the net loss to the edge is small, about half the birth fast ions are transported from the central core r/a  <  0.5 and the central density is about half the slowing down density. These results are in good agreement with experimental fast ion pressure profiles inferred from MSE constrained EFIT equilibria.

Steep, Transient Density Gradients in the Martian Ionosphere Similar to the Ionopause at Venus

NASA Astrophysics Data System (ADS)

Duru, Firdevs; Gurnett, Donald; Frahm, Rudy; Winningham, D. L.; Morgan, David; Howes, Gregory

Using Mars Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS) on the Mars Express (MEX) spacecraft, the electron density can be measured by two methods: from the excitation of local plasma oscillations and from remote sounding. A study of the local electron density versus time for 1664 orbits revealed that in 132 orbits very sharp gradients in the electron density occurred that are similar to the ionopause boundary commonly observed at Venus. In 40 of these cases, remote sounding data have also confirmed identical locations of steep ionopause-like density gradients. Measurements from the Analyzer of Space Plasma and Energetic Atoms (ASPERA-3) Electron Spectrometer (ELS) and Ion Mass Analyzer (IMA) instruments (also on Mars Express) verify that these sharp decreases in the electron density occur somewhere between the end of the region where ionospheric photoelectrons are dominant and the magnetosheath. Combined studies of the two experiments reveal that the steep density gradients define a boundary where the magnetic fields change from open to closed. This study shows that, although the individual cases are from a wide range of altitudes, the average altitude of the boundary as a function of solar zenith angle is almost constant. The average altitude is approximately 500 km up to solar zenith angles of 60o, after which it shows a slight increase. The average thickness of the boundary is about 22 km according to remote sounding measurements. The altitude of the steep gradients shows an increase at locations with strong crustal magnetic fields.

Flow convergence caused by a salinity minimum in a tidal channel

USGS Publications Warehouse

Warner, John C.; Schoellhamer, David H.; Burau, Jon R.; Schladow, S. Geoffrey

2006-01-01

Residence times of dissolved substances and sedimentation rates in tidal channels are affected by residual (tidally averaged) circulation patterns. One influence on these circulation patterns is the longitudinal density gradient. In most estuaries the longitudinal density gradient typically maintains a constant direction. However, a junction of tidal channels can create a local reversal (change in sign) of the density gradient. This can occur due to a difference in the phase of tidal currents in each channel. In San Francisco Bay, the phasing of the currents at the junction of Mare Island Strait and Carquinez Strait produces a local salinity minimum in Mare Island Strait. At the location of a local salinity minimum the longitudinal density gradient reverses direction. This paper presents four numerical models that were used to investigate the circulation caused by the salinity minimum: (1) A simple one-dimensional (1D) finite difference model demonstrates that a local salinity minimum is advected into Mare Island Strait from the junction with Carquinez Strait during flood tide. (2) A three-dimensional (3D) hydrodynamic finite element model is used to compute the tidally averaged circulation in a channel that contains a salinity minimum (a change in the sign of the longitudinal density gradient) and compares that to a channel that contains a longitudinal density gradient in a constant direction. The tidally averaged circulation produced by the salinity minimum is characterized by converging flow at the bed and diverging flow at the surface, whereas the circulation produced by the constant direction gradient is characterized by converging flow at the bed and downstream surface currents. These velocity fields are used to drive both a particle tracking and a sediment transport model. (3) A particle tracking model demonstrates a 30 percent increase in the residence time of neutrally buoyant particles transported through the salinity minimum, as compared to transport through a constant direction density gradient. (4) A sediment transport model demonstrates increased deposition at the near-bed null point of the salinity minimum, as compared to the constant direction gradient null point. These results are corroborated by historically noted large sedimentation rates and a local maximum of selenium accumulation in clams at the null point in Mare Island Strait.

A density gradient of VAPG peptides on a cell-resisting surface achieves selective adhesion and directional migration of smooth muscle cells over fibroblasts.

PubMed

Yu, Shan; Zuo, Xingang; Shen, Tao; Duan, Yiyuan; Mao, Zhengwei; Gao, Changyou

2018-05-01

Selective adhesion and migration of smooth muscle cells (SMCs) over fibroblasts (FIBs) is required to prevent adventitia fibrosis in vascular regeneration. In this study, a uniform cell-resisting layer of poly(ethylene glycol) (PEG) with a density gradient of azide groups was generated on a substrate by immobilizing two kinds of PEG molecules in a gradient manner. A density gradient of alkynyl-functionalized Val-Ala-Pro-Gly (VAPG) peptides was then prepared on the PEG layer via click chemistry. The VAPG density gradient was characterized by fluorescence imaging, revealing the gradual enhancement of the fluorescent intensity along the substrate direction. The adhesion and mobility of SMCs were selectively enhanced on the VAPG density gradient, leading to directional migration toward the higher peptide density (up to 84%). In contrast, the adhesion and mobility of FIBs were significantly weakened. The net displacement of SMCs also significantly increased compared with that on tissue culture polystyrene (TCPS) and that of FIBs on the gradient. The mitogen-activated protein kinase (MAPK) signaling pathways related to cell migration were studied, showing higher expressions of functional proteins from SMCs on the VAPG-modified surface in a density-dependent manner. For the first time the selective adhesion and directional migration of SMCs over FIBs was achieved by an elaborative design of a gradient surface, leading to a new insight in design of novel vascular regenerative materials. Selective cell adhesion and migration guided by regenerative biomaterials are extremely important for the regeneration of targeted tissues, which can avoid the drawbacks of incorrect and uncontrolled responses of tissue cells to implants. For example, selectivity of smooth muscle cells (SMCs) over fibroblasts (FIBs) is required to prevent adventitia fibrosis in vascular regeneration. Herein we prepare a uniform cell-repelling layer, on which SMCs-selective Val-Ala-Pro-Gly (VAPG) peptides are immobilized in a continuous manner. Selective adhesion and enhanced and directional migration of SMCs over FIBs are achieved by the interplay of cell-repelling layer and gradient SMCs-selective VAPG peptides, paving a new way for the design of novel vascular grafts with enhanced biological performance. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Generation of multiple toroidal dust vortices by a non-monotonic density gradient in a direct current glow discharge plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaur, Manjit, E-mail: manjit@ipr.res.in; Bose, Sayak; Chattopadhyay, P. K.

2015-09-15

Observation of two well-separated dust vortices in an unmagnetized parallel plate DC glow discharge plasma is reported in this paper. A non-monotonic radial density profile, achieved by an especially designed cathode structure using a concentric metallic disk and ring of different radii, is observed to produce double dust tori between cathode and anode. PIV analysis of the still images of the double tori shows oppositely rotating dust structures between the central disk and the ring. Langmuir probe measurements of background plasma shows a non-uniform plasma density profile between the disk and the ring. Location and sense of rotation of themore » dust vortices coincides with the location and direction of the radial gradient in the ion drag force caused by the radial density gradient. The experimentally observed dust vorticity matches well with the calculated one using hydrodynamic formulations with shear in ion drag dominating over the dust charge gradient. These results corroborate that a radial gradient in the ion drag force directed towards cathode is the principal cause of dust rotation.« less

Preparation of synaptic plasma membrane and postsynaptic density proteins using a discontinuous sucrose gradient.

PubMed

Bermejo, Marie Kristel; Milenkovic, Marija; Salahpour, Ali; Ramsey, Amy J

2014-09-03

Neuronal subcellular fractionation techniques allow the quantification of proteins that are trafficked to and from the synapse. As originally described in the late 1960's, proteins associated with the synaptic plasma membrane can be isolated by ultracentrifugation on a sucrose density gradient. Once synaptic membranes are isolated, the macromolecular complex known as the post-synaptic density can be subsequently isolated due to its detergent insolubility. The techniques used to isolate synaptic plasma membranes and post-synaptic density proteins remain essentially the same after 40 years, and are widely used in current neuroscience research. This article details the fractionation of proteins associated with the synaptic plasma membrane and post-synaptic density using a discontinuous sucrose gradient. Resulting protein preparations are suitable for western blotting or 2D DIGE analysis.

Enviromental Effects on Internal Color Gradients of Early-Type Galaxies

NASA Astrophysics Data System (ADS)

La Barbera, F.; de Carvalho, R. R.; Gal, R. R.; Busarello, G.; Haines, C. P.; Mercurio, A.; Merluzzi, P.; Capaccioli, M.; Djorgovski, S. G.

2007-05-01

One of the most debated issues of observational and theoretical cosmology is that of how the environment affects the formation and evolution of galaxies. To gain new insight into this subject, we have derived surface photometry for a sample of 3,000 early-type galaxies belonging to 163 clusters with different richness, spanning a redshift range of 0.05 to 0.25. This large data-set is used to analyze how the color distribution inside galaxies depends on several parameters, such as cluster richness, local galaxy density, galaxy luminosity and redshift. We find that the internal color profile of galaxies strongly depends on the environment where galaxies reside. Galaxies in poor and rich clusters are found to follow two distinct trends in the color gradient vs. redshift diagram, with color gradients beeing less steep in rich rather than in poor clusters. No dependence of color gradients on galaxy luminosity is detected both for poor and rich clusters. We find that color gradients strongly depend on local galaxy density, with more shallow gradients in high density regions. Interestingly, this result holds only for low richness clusters, with color gradients of galaxies in rich clusters showing no dependence on local galaxy density. Our results support a reasonable picture whereby young early-type galaxies form in a dissipative collapse process, and then undergo increased (either major or minor) merging activity in richer rather than in poor clusters.

An empirical method to correct for temperature-dependent variations in the overlap function of CHM15k ceilometers

NASA Astrophysics Data System (ADS)

Hervo, Maxime; Poltera, Yann; Haefele, Alexander

2016-07-01

Imperfections in a lidar's overlap function lead to artefacts in the background, range and overlap-corrected lidar signals. These artefacts can erroneously be interpreted as an aerosol gradient or, in extreme cases, as a cloud base leading to false cloud detection. A correct specification of the overlap function is hence crucial in the use of automatic elastic lidars (ceilometers) for the detection of the planetary boundary layer or of low cloud. In this study, an algorithm is presented to correct such artefacts. It is based on the assumption of a homogeneous boundary layer and a correct specification of the overlap function down to a minimum range, which must be situated within the boundary layer. The strength of the algorithm lies in a sophisticated quality-check scheme which allows the reliable identification of favourable atmospheric conditions. The algorithm was applied to 2 years of data from a CHM15k ceilometer from the company Lufft. Backscatter signals corrected for background, range and overlap were compared using the overlap function provided by the manufacturer and the one corrected with the presented algorithm. Differences between corrected and uncorrected signals reached up to 45 % in the first 300 m above ground. The amplitude of the correction turned out to be temperature dependent and was larger for higher temperatures. A linear model of the correction as a function of the instrument's internal temperature was derived from the experimental data. Case studies and a statistical analysis of the strongest gradient derived from corrected signals reveal that the temperature model is capable of a high-quality correction of overlap artefacts, in particular those due to diurnal variations. The presented correction method has the potential to significantly improve the detection of the boundary layer with gradient-based methods because it removes false candidates and hence simplifies the attribution of the detected gradients to the planetary boundary layer. A particularly significant benefit can be expected for the detection of shallow stable layers typical of night-time situations. The algorithm is completely automatic and does not require any on-site intervention but requires the definition of an adequate instrument-specific configuration. It is therefore suited for use in large ceilometer networks.

Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

PubMed

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

PubMed

Kowalczyk, Tim; Le, Khoa; Irle, Stephan

2016-01-12

We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.

Communication: Correct charge transfer in CT complexes from the Becke'05 density functional

NASA Astrophysics Data System (ADS)

Becke, Axel D.; Dale, Stephen G.; Johnson, Erin R.

2018-06-01

It has been known for over twenty years that density functionals of the generalized-gradient approximation (GGA) type and exact-exchange-GGA hybrids with low exact-exchange mixing fraction yield enormous errors in the properties of charge-transfer (CT) complexes. Manifestations of this error have also plagued computations of CT excitation energies. GGAs transfer far too much charge in CT complexes. This error has therefore come to be called "delocalization" error. It remains, to this day, a vexing unsolved problem in density-functional theory (DFT). Here we report that a 100% exact-exchange-based density functional known as Becke'05 or "B05" [A. D. Becke, J. Chem. Phys. 119, 2972 (2003); 122, 064101 (2005)] predicts excellent charge transfers in classic CT complexes involving the electron donors NH3, C2H4, HCN, and C2H2 and electron acceptors F2 and Cl2. Our approach is variational, as in our recent "B05min" dipole moments paper [Dale et al., J. Chem. Phys. 147, 154103 (2017)]. Therefore B05 is not only an accurate DFT for thermochemistry but is promising as a solution to the delocalization problem as well.

Role of density gradient driven trapped electron mode turbulence in the H-mode inner core with electron heating

DOE PAGES

Ernst, D. R.; Burrell, K. H.; Guttenfelder, W.; ...

2016-05-10

In a series of DIII-D [J. L. Luxon, Nucl. Fusion 42 614 (2002)] low torque quiescent H-mode experiments show that density gradient driven TEM (DGTEM) turbulence dominates the inner core of H-Mode plasmas during strong electron cyclotron heating (ECH). By adding 3.4 MW ECH doubles T e/T i from 0.5 to 1.0, which halves the linear DGTEM critical density gradient, locally reducing density peaking, while transport in all channels displays extreme stiffness in the density gradient. This then suggests fusion -heating may degrade inner core confinement in H-Mode plasmas with moderate density peaking and low collisionality, with equal electron andmore » ion temperatures, key conditions expected in burning plasmas. Gyrokinetic simulations using GYRO [J. Candy and R. E. Waltz, J. Comp. Phys. 186 545 (2003)] (and GENE [F. Jenko et al., Phys. Plasmas 7, 1904 (2000)]) closely match not only particle, energy, and momentum fluxes, but also density fluctuation spectra from Doppler Backscattering (DBS), with and without ECH. Inner core DBS density fluctuations display discrete frequencies with adjacent toroidal mode numbers, which we identify as DGTEMs. GS2 [W. Dorland et al., Phys. Rev. Lett. 85 5579 (2000)] predictions show the DGTEM can be suppressed, to avoid degradation with electron heating, by broadening the current density profile to attain q 0 > q min > 1.« less

Pupil-segmentation-based adaptive optical correction of a high-numerical-aperture gradient refractive index lens for two-photon fluorescence endoscopy.

PubMed

Wang, Chen; Ji, Na

2012-06-01

The intrinsic aberrations of high-NA gradient refractive index (GRIN) lenses limit their image quality as well as field of view. Here we used a pupil-segmentation-based adaptive optical approach to correct the inherent aberrations in a two-photon fluorescence endoscope utilizing a 0.8 NA GRIN lens. By correcting the field-dependent aberrations, we recovered diffraction-limited performance across a large imaging field. The consequent improvements in imaging signal and resolution allowed us to detect fine structures that were otherwise invisible inside mouse brain slices.

The half-metallicity of Co2FeGe full Heusler alloy in (001) thin film: First principles study

NASA Astrophysics Data System (ADS)

Hyun, Jung-Min; Kim, Miyoung

2018-01-01

The electronic and magnetic properties of the Co2FeGe full Heusler alloy in (001) thin film are investigated using the first-principles electronic structure calculations within the density functional theory. We employ various exchange correlation functionals including the local density approximation (LDA), the generalized gradient approximation (GGA), and the additional + U corrections for strong on-site Coulomb interaction of transition metal 3d states, aiming to examine the correlation effect on the electronic structures which determine the spin gap and thus the half-metallicity. Our results reveal that the Co2FeGe thin film is metallic in both LDA and GGA, while the + U correction opens up the spin gap for spin minority channel in GGA+ U but not in LDA+U in contrast to its bulk alloy which is predicted to be half-metallic in both LDA+ U and GGA+ U approaches with total spin magnetic moment of 6 μ B . It is found that the surface states developed around the Fermi level and the enhanced 3d e g - t 2 g band splitting for the spin minority channel due to the correlation effect play critical roles to determine the emergence of the half-metallicity.

Ab initio DFT+U study of He atom incorporation into UO(2) crystals.

PubMed

Gryaznov, Denis; Heifets, Eugene; Kotomin, Eugene

2009-09-07

We present and discuss results of the density functional theory (DFT) for perfect UO(2) crystals with He atoms in octahedral interstitial positions therein. We have calculated basic bulk crystal properties and He incorporation energies into the low temperature anti-ferromagnetic UO(2) phase using several exchange-correlation functionals within the spin-polarized local density (LDA) and generalized gradient (GGA) approximations. In all DFT calculations we included the on-site correlation corrections using the Hubbard model (DFT+U approach). We analysed a potential crystalline symmetry reduction from tetragonal down to orthorhombic structure and confirmed the presence of the Jahn-Teller effect in a perfect UO(2). We discuss also the problem of a conducting electronic state arising when He is placed into a tetragonal antiferromagnetic phase of UO(2) commonly used in defect modelling. Consequently, we found a specific monoclinic lattice distortion which allowed us to restore the semiconducting state and properly estimate He incorporation energies. Unlike the bulk properties, the He incorporation energy strongly depends on several factors, including the supercell size, the use of spin polarization, the exchange-correlation functionals and on-site correlation corrections. We compare our results for the He incorporation with the previous shell model and ab initio DFT calculations.

A high speed model-based approach for wavefront sensorless adaptive optics systems

NASA Astrophysics Data System (ADS)

Lianghua, Wen; Yang, Ping; Shuai, Wang; Wenjing, Liu; Shanqiu, Chen; Xu, Bing

2018-02-01

To improve temporal-frequency property of wavefront sensorless adaptive optics (AO) systems, a fast general model-based aberration correction algorithm is presented. The fast general model-based approach is based on the approximately linear relation between the mean square of the aberration gradients and the second moment of far-field intensity distribution. The presented model-based method is capable of completing a mode aberration effective correction just applying one disturbing onto the deformable mirror(one correction by one disturbing), which is reconstructed by the singular value decomposing the correlation matrix of the Zernike functions' gradients. Numerical simulations of AO corrections under the various random and dynamic aberrations are implemented. The simulation results indicate that the equivalent control bandwidth is 2-3 times than that of the previous method with one aberration correction after applying N times disturbing onto the deformable mirror (one correction by N disturbing).

High-Resolution Multi-Shot Spiral Diffusion Tensor Imaging with Inherent Correction of Motion-Induced Phase Errors

PubMed Central

Truong, Trong-Kha; Guidon, Arnaud

2014-01-01

Purpose To develop and compare three novel reconstruction methods designed to inherently correct for motion-induced phase errors in multi-shot spiral diffusion tensor imaging (DTI) without requiring a variable-density spiral trajectory or a navigator echo. Theory and Methods The first method simply averages magnitude images reconstructed with sensitivity encoding (SENSE) from each shot, whereas the second and third methods rely on SENSE to estimate the motion-induced phase error for each shot, and subsequently use either a direct phase subtraction or an iterative conjugate gradient (CG) algorithm, respectively, to correct for the resulting artifacts. Numerical simulations and in vivo experiments on healthy volunteers were performed to assess the performance of these methods. Results The first two methods suffer from a low signal-to-noise ratio (SNR) or from residual artifacts in the reconstructed diffusion-weighted images and fractional anisotropy maps. In contrast, the third method provides high-quality, high-resolution DTI results, revealing fine anatomical details such as a radial diffusion anisotropy in cortical gray matter. Conclusion The proposed SENSE+CG method can inherently and effectively correct for phase errors, signal loss, and aliasing artifacts caused by both rigid and nonrigid motion in multi-shot spiral DTI, without increasing the scan time or reducing the SNR. PMID:23450457

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

The Relationships Between ELM Suppression, Pedestal Profiles, and Lithium Wall Coatings in NSTX

DOE Office of Scientific and Technical Information (OSTI.GOV)

D.P. Boyle, R. Maingi, P.B. Snyder, J. Manickam, T.H. Osborne, R.E. Bell, B.P. LeBlanc, and the NSTX Team

2012-08-17

Recently in the National Spherical Torus Experiment (NSTX), increasing lithium wall coatings suppressed edge localized modes (ELMs), gradually but not quite monotonically. This work details profile and stability analysis as ELMs disappeared throughout the lithium scan. While the quantity of lithium deposited between discharges did not uniquely determine the presence of ELMs, profile analysis demonstrated that lithium was correlated to wider density and pressure pedestals with peak gradients farther from the separatrix. Moreover, the ELMy and ELM-free discharges were cleanly separated by their density and pedestal widths and peak gradient locations. Ultimately, ELMs were only suppressed when lithium caused themore » density pedestal to widen and shift inward. These changes in the density gradient were directly reflected in the pressure gradient and calculated bootstrap current. This supports the theory that ELMs in NSTX are caused by peeling and/or ballooning modes, as kink/peeling modes are stabilized when the edge current and pressure gradient shift away from the separatrix. Edge stability analysis using ELITE corroborated this picture, as reconstructed equilibria from ELM-free discharges were generally farther from their kink/peeling stability boundaries than ELMy discharges. We conclude that density profile control provided by lithium is the key first step to ELM suppression in NSTX« less

The relationships between edge localized modes suppression, pedestal profiles and lithium wall coatings in NSTX

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boyle, D. P.; Maingi, R.; Snyder, P. B.

2011-01-01

Recently in the National Spherical Torus Experiment (NSTX), increasing lithium wall coatings suppressed edge localized modes (ELMs), gradually but not quite monotonically. This work details profile and stability analysis as ELMs disappeared throughout the lithium scan. While the quantity of lithium deposited between discharges did not uniquely determine the presence of ELMs, profile analysis demonstrated that lithium was correlated with wider density and pressure pedestals with peak gradients farther from the separatrix. Moreover, the ELMy and ELM-free discharges were cleanly separated by their density and pedestal widths and peak gradient locations. Ultimately, ELMs were only suppressed when lithium caused themore » density pedestal to widen and shift inward. These changes in the density gradient were directly reflected in the pressure gradient and calculated bootstrap current. This supports the theory that ELMs in NSTX are caused by peeling and/or ballooning modes, as kink/peeling modes are stabilized when the edge current and pressure gradient shift away from the separatrix. Edge stability analysis using ELITE corroborated this picture, as reconstructed equilibria from ELM-free discharges were generally farther from their kink/peeling stability boundaries than ELMy discharges. We conclude that density profile control provided by lithium is the key first step to ELM suppression in NSTX.« less

Purification of white spot syndrome virus by iodixanol density gradient centrifugation.

PubMed

Dantas-Lima, J J; Corteel, M; Cornelissen, M; Bossier, P; Sorgeloos, P; Nauwynck, H J

2013-10-01

Up to now, only a few brief procedures for purifying white spot syndrome virus (WSSV) have been described. They were mainly based on sucrose, NaBr and CsCl density gradient centrifugation. This work describes for the first time the purification of WSSV through iodixanol density gradients, using virus isolated from infected tissues and haemolymph of Penaeus vannamei (Boone). The purification from tissues included a concentration step by centrifugation (2.5 h at 60,000 g) onto a 50% iodixanol cushion and a purification step by centrifugation (3 h at 80,000 g) through a discontinuous iodixanol gradient (phosphate-buffered saline, 5%, 10%, 15% and 20%). The purification from infected haemolymph enclosed a dialysis step with a membrane of 1,000 kDa (18 h) and a purification step through the earlier iodixanol gradient. The gradients were collected in fractions and analysed. The number of particles, infectivity titre (in vivo), total protein and viral protein content were evaluated. The purification from infected tissues gave WSSV suspensions with a very high infectivity and an acceptable purity, while virus purified from haemolymph had a high infectivity and a very high purity. Additionally, it was observed that WSSV has an unusually low buoyant density and that it is very sensitive to high external pressures. © 2013 John Wiley & Sons Ltd.

Testing the nonlocal kinetic energy functional of an inhomogeneous, two-dimensional degenerate Fermi gas within the average density approximation

NASA Astrophysics Data System (ADS)

Towers, J.; van Zyl, B. P.; Kirkby, W.

2015-08-01

In a recent paper [B. P. van Zyl et al., Phys. Rev. A 89, 022503 (2014), 10.1103/PhysRevA.89.022503], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density functional theory of an inhomogeneous, two-dimensional (2D) Fermi gas. In this work, we provide a detailed comparison of self-consistent calculations within the ADA with the exact results of the Kohn-Sham density functional theory and the elementary Thomas-Fermi (TF) approximation. We demonstrate that the ADA for the 2D kinetic energy functional works very well under a wide variety of confinement potentials, even for relatively small particle numbers. Remarkably, the TF approximation for the kinetic energy functional, without any gradient corrections, also yields good agreement with the exact kinetic energy for all confining potentials considered, although at the expense of the spatial and kinetic energy densities exhibiting poor pointwise agreement, particularly near the TF radius. Our findings illustrate that the ADA kinetic energy functional yields accurate results for both the local and global equilibrium properties of an inhomogeneous 2D Fermi gas, without the need for any fitting parameters.

Spatial trends in leaf size of Amazonian rainforest trees

NASA Astrophysics Data System (ADS)

Malhado, A. C. M.; Malhi, Y.; Whittaker, R. J.; Ladle, R. J.; Ter Steege, H.; Aragão, L. E. O. C.; Quesada, C. A.; Araujo-Murakami, A.; Phillips, O. L.; Peacock, J.; Lopez-Gonzalez, G.; Baker, T. R.; Butt, N.; Anderson, L. O.; Arroyo, L.; Almeida, S.; Higuchi, N.; Killeen, T. J.; Monteagudo, A.; Neill, D.; Pitman, N.; Prieto, A.; Salomão, R. P.; Silva, N.; Vásquez-Martínez, R.; Laurance, W. F.

2009-02-01

Leaf size influences many aspects of tree function such as rates of transpiration and photosynthesis and, consequently, often varies in a predictable way in response to environmental gradients. The recent development of pan-Amazonian databases based on permanent botanical plots (e.g. RAINFOR, ATDN) has now made it possible to assess trends in leaf size across environmental gradients in Amazonia. Previous plot-based studies have shown that the community structure of Amazonian trees breaks down into at least two major ecological gradients corresponding with variations in soil fertility (decreasing south to northeast) and length of the dry season (increasing from northwest to south and east). Here we describe the results of the geographic distribution of leaf size categories based on 121 plots distributed across eight South American countries. We find that, as predicted, the Amazon forest is predominantly populated by tree species and individuals in the mesophyll size class (20.25-182.25 cm2). The geographic distribution of species and individuals with large leaves (>20.25 cm2) is complex but is generally characterized by a higher proportion of such trees in the north-west of the region. Spatially corrected regressions reveal weak correlations between the proportion of large-leaved species and metrics of water availability. We also find a significant negative relationship between leaf size and wood density.

Spatial trends in leaf size of Amazonian rainforest trees

NASA Astrophysics Data System (ADS)

Malhado, A. C. M.; Malhi, Y.; Whittaker, R. J.; Ladle, R. J.; Ter Steege, H.; Phillips, O. L.; Butt, N.; Aragão, L. E. O. C.; Quesada, C. A.; Araujo-Murakami, A.; Arroyo, L.; Peacock, J.; Lopez-Gonzalez, G.; Baker, T. R.; Anderson, L. O.; Almeida, S.; Higuchi, N.; Killeen, T. J.; Monteagudo, A.; Neill, D.; Pitman, N.; Prieto, A.; Salomão, R. P.; Vásquez-Martínez, R.; Laurance, W. F.

2009-08-01

Leaf size influences many aspects of tree function such as rates of transpiration and photosynthesis and, consequently, often varies in a predictable way in response to environmental gradients. The recent development of pan-Amazonian databases based on permanent botanical plots has now made it possible to assess trends in leaf size across environmental gradients in Amazonia. Previous plot-based studies have shown that the community structure of Amazonian trees breaks down into at least two major ecological gradients corresponding with variations in soil fertility (decreasing from southwest to northeast) and length of the dry season (increasing from northwest to south and east). Here we describe the geographic distribution of leaf size categories based on 121 plots distributed across eight South American countries. We find that the Amazon forest is predominantly populated by tree species and individuals in the mesophyll size class (20.25-182.25 cm2). The geographic distribution of species and individuals with large leaves (>20.25 cm2) is complex but is generally characterized by a higher proportion of such trees in the northwest of the region. Spatially corrected regressions reveal weak correlations between the proportion of large-leaved species and metrics of water availability. We also find a significant negative relationship between leaf size and wood density.

Complex mountain terrain and disturbance history drive variation in forest aboveground live carbon density in the western Oregon Cascades, USA

Treesearch

Harold S.J. Zald; Thomas A. Spies; Rupert Seidl; Robert J. Pabst; Keith A. Olsen; Ashley Steel

2016-01-01

Forest carbon (C) density varies tremendously across space due to the inherent heterogeneity of forest ecosystems. Variation of forest C density is especially pronounced in mountainous terrain, where environmental gradients are compressed and vary at multiple spatial scales. Additionally, the influence of environmental gradients may vary with forest age and...

Controls on stand transpiration and soil water utilization along a tree density gradient in a Neotropical savanna

Treesearch

Sandra J. Bucci; Fabian G. Scholz; Guillermo Goldstein; William A. Hoffmann; Frederick C. Meinzer; Augusto C. Franco; Thomas Giambelluca; Fernando Miralles-Wilhelm

2008-01-01

Environmental controls of stand-level tree transpiration (E) and seasonal patterns of soil water utilization were studied in five central Brazilian savanna (Cerrado) sites differing in tree density. Tree density of Cerrado vegetation in the study area consistently changes along topographic gradients from ~1,000 trees ha-1 in open savannas (campo...

Sinking velocities of phytoplankton measured on a stable density gradient by laser scanning

PubMed Central

Walsby, Anthony E; Holland, Daryl P

2005-01-01

Two particular difficulties in measuring the sinking velocities of phytoplankton cells are preventing convection within the sedimenting medium and determining the changing depth of the cells. These problems are overcome by using a density-stabilized sedimentation column scanned by a laser. For freshwater species, a suspension of phytoplankton is layered over a vertical density gradient of Percoll solution; as the cells sink down the column their relative concentration is measured by the forward scattering of light from a laser beam that repeatedly scans up and down the column. The Percoll gradient stabilizes the column, preventing vertical mixing by convection, radiation or perturbation of density by the descending cells. Measurements were made on suspensions of 15 μm polystyrene microspheres with a density of 1050 kg m−3; the mean velocity was 6.28 μm s−1, within 1.5% of that calculated by the Stokes equation, 6.36 μm s−1. Measurements made on the filamentous cyanobacterium Planktothrix rubescens gave mean velocities within the theoretical range of values based on the range of size, shape, orientation and density of the particles in a modified Stokes equation. Measurements on marine phytoplankton may require density gradients prepared with other substances. PMID:16849271

Optimized distortion correction technique for echo planar imaging.

PubMed

Chen , N K; Wyrwicz, A M

2001-03-01

A new phase-shifted EPI pulse sequence is described that encodes EPI phase errors due to all off-resonance factors, including B(o) field inhomogeneity, eddy current effects, and gradient waveform imperfections. Combined with the previously proposed multichannel modulation postprocessing algorithm (Chen and Wyrwicz, MRM 1999;41:1206-1213), the encoded phase error information can be used to effectively remove geometric distortions in subsequent EPI scans. The proposed EPI distortion correction technique has been shown to be effective in removing distortions due to gradient waveform imperfections and phase gradient-induced eddy current effects. In addition, this new method retains advantages of the earlier method, such as simultaneous correction of different off-resonance factors without use of a complicated phase unwrapping procedure. The effectiveness of this technique is illustrated with EPI studies on phantoms and animal subjects. Implementation to different versions of EPI sequences is also described. Magn Reson Med 45:525-528, 2001. Copyright 2001 Wiley-Liss, Inc.

Sorting process of nanoparticles and applications of same

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tyler, Timothy P.; Henry, Anne-Isabelle; Van Duyne, Richard P.

In one aspect of the present invention, a method for sorting nanoparticles includes preparing a high-viscosity density gradient medium filled in a container, dispersing nanoparticles into an aqueous solution to form a suspension of the nanoparticles, each nanoparticle having one or more cores and a shell encapsulating the one or more cores, layering the suspension of the nanoparticles on the top of the high-viscosity density gradient medium in the container, and centrifugating the layered suspension of the nanoparticles on the top of the high-viscosity density gradient medium in the container at a predetermined speed for a predetermined period of timemore » to form a gradient of fractions of the nanoparticles along the container, where each fraction comprises nanoparticles in a respective one of aggregation states of the nanoparticles.« less

Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method.

PubMed

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2016-11-14

The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At 2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2016-11-01

The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

Electronic properties of copper aluminate examined by three theoretical approaches

NASA Astrophysics Data System (ADS)

Christensen, Niels; Svane, Axel

2010-03-01

Electronic properties of 3R.CuAlO2 are derived vs. pressure from ab initio band structure calculations within the local-density approximation (LDA), LDA+U scheme as well as the quasiparticle self-consistent GW approximation (QSGW, van Schilfgaarde, Kotani, and Falaev). The LDA underestimates the gap and places the Cu-3d states at too high energies. An effective U value, 8.2 eV, can be selected so that LDA+U lowers the 3d states to match XPS data and such that the lowest gap agrees rather well with optical absorption experiments. The electrical field gradient (EFG) on Cu is in error when calculated within the LDA. The agreement with experiment can be improved by LDA+U, but a larger U, 13.5 eV, is needed for full adjustment. QSGW yields correct Cu-EFG and, when electron-hole correlations are included, also correct band gaps. The QSGW and LDA band gap deformation potential values differ significantly.

Improved correlation between CT emphysema quantification and pulmonary function test by density correction of volumetric CT data based on air and aortic density.

PubMed

Kim, Song Soo; Seo, Joon Beom; Kim, Namkug; Chae, Eun Jin; Lee, Young Kyung; Oh, Yeon Mok; Lee, Sang Do

2014-01-01

To determine the improvement of emphysema quantification with density correction and to determine the optimal site to use for air density correction on volumetric computed tomography (CT). Seventy-eight CT scans of COPD patients (GOLD II-IV, smoking history 39.2±25.3 pack-years) were obtained from several single-vendor 16-MDCT scanners. After density measurement of aorta, tracheal- and external air, volumetric CT density correction was conducted (two reference values: air, -1,000 HU/blood, +50 HU). Using in-house software, emphysema index (EI) and mean lung density (MLD) were calculated. Differences in air densities, MLD and EI prior to and after density correction were evaluated (paired t-test). Correlation between those parameters and FEV1 and FEV1/FVC were compared (age- and sex adjusted partial correlation analysis). Measured densities (HU) of tracheal- and external air differed significantly (-990 ± 14, -1016 ± 9, P<0.001). MLD and EI on original CT data, after density correction using tracheal- and external air also differed significantly (MLD: -874.9 ± 27.6 vs. -882.3 ± 24.9 vs. -860.5 ± 26.6; EI: 16.8 ± 13.4 vs. 21.1 ± 14.5 vs. 9.7 ± 10.5, respectively, P<0.001). The correlation coefficients between CT quantification indices and FEV1, and FEV1/FVC increased after density correction. The tracheal air correction showed better results than the external air correction. Density correction of volumetric CT data can improve correlations of emphysema quantification and PFT. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

A cross-sectional analysis of the relationship between tobacco and alcohol outlet density and neighbourhood deprivation.

PubMed

Shortt, Niamh K; Tisch, Catherine; Pearce, Jamie; Mitchell, Richard; Richardson, Elizabeth A; Hill, Sarah; Collin, Jeff

2015-10-05

There is a strong socio-economic gradient in both tobacco-and alcohol-related harm. One possible factor contributing to this social gradient may be greater availability of tobacco and alcohol in more socially-deprived areas. A higher density of tobacco and alcohol outlets is not only likely to increase supply but also to raise awareness of tobacco/alcohol brands, create a competitive local market that reduces product costs, and influence local social norms relating to tobacco and alcohol consumption. This paper examines the association between the density of alcohol and tobacco outlets and neighbourhood-level income deprivation. Using a national tobacco retailer register and alcohol licensing data this paper calculates the density of alcohol and tobacco retail outlets per 10,000 population for small neighbourhoods across the whole of Scotland. Average outlet density was calculated for neighbourhoods grouped by their level of income deprivation. Associations between outlet density and deprivation were analysed using one way analysis of variance. There was a positive linear relationship between neighbourhood deprivation and outlets for both tobacco (p <0.001) and off-sales alcohol (p <0.001); the most deprived quintile of neighbourhoods had the highest densities of both. In contrast, the least deprived quintile had the lowest density of tobacco and both off-sales and on-sales alcohol outlets. The social gradient evident in alcohol and tobacco supply may be a contributing factor to the social gradient in alcohol- and tobacco-related disease. Policymakers should consider such gradients when creating tobacco and alcohol control policies. The potential contribution to public health, and health inequalities, of reducing the physical availability of both alcohol and tobacco products should be examined in developing broader supply-side interventions.

Blind retrospective motion correction of MR images.

PubMed

Loktyushin, Alexander; Nickisch, Hannes; Pohmann, Rolf; Schölkopf, Bernhard

2013-12-01

Subject motion can severely degrade MR images. A retrospective motion correction algorithm, Gradient-based motion correction, which significantly reduces ghosting and blurring artifacts due to subject motion was proposed. The technique uses the raw data of standard imaging sequences; no sequence modifications or additional equipment such as tracking devices are required. Rigid motion is assumed. The approach iteratively searches for the motion trajectory yielding the sharpest image as measured by the entropy of spatial gradients. The vast space of motion parameters is efficiently explored by gradient-based optimization with a convergence guarantee. The method has been evaluated on both synthetic and real data in two and three dimensions using standard imaging techniques. MR images are consistently improved over different kinds of motion trajectories. Using a graphics processing unit implementation, computation times are in the order of a few minutes for a full three-dimensional volume. The presented technique can be an alternative or a complement to prospective motion correction methods and is able to improve images with strong motion artifacts from standard imaging sequences without requiring additional data. Copyright © 2013 Wiley Periodicals, Inc., a Wiley company.

Detectability in Audio-Visual Surveys of Tropical Rainforest Birds: The Influence of Species, Weather and Habitat Characteristics.

PubMed

Anderson, Alexander S; Marques, Tiago A; Shoo, Luke P; Williams, Stephen E

2015-01-01

Indices of relative abundance do not control for variation in detectability, which can bias density estimates such that ecological processes are difficult to infer. Distance sampling methods can be used to correct for detectability, but in rainforest, where dense vegetation and diverse assemblages complicate sampling, information is lacking about factors affecting their application. Rare species present an additional challenge, as data may be too sparse to fit detection functions. We present analyses of distance sampling data collected for a diverse tropical rainforest bird assemblage across broad elevational and latitudinal gradients in North Queensland, Australia. Using audio and visual detections, we assessed the influence of various factors on Effective Strip Width (ESW), an intuitively useful parameter, since it can be used to calculate an estimate of density from count data. Body size and species exerted the most important influence on ESW, with larger species detectable over greater distances than smaller species. Secondarily, wet weather and high shrub density decreased ESW for most species. ESW for several species also differed between summer and winter, possibly due to seasonal differences in calling behavior. Distance sampling proved logistically intensive in these environments, but large differences in ESW between species confirmed the need to correct for detection probability to obtain accurate density estimates. Our results suggest an evidence-based approach to controlling for factors influencing detectability, and avenues for further work including modeling detectability as a function of species characteristics such as body size and call characteristics. Such models may be useful in developing a calibration for non-distance sampling data and for estimating detectability of rare species.

Detectability in Audio-Visual Surveys of Tropical Rainforest Birds: The Influence of Species, Weather and Habitat Characteristics

PubMed Central

Anderson, Alexander S.; Marques, Tiago A.; Shoo, Luke P.; Williams, Stephen E.

2015-01-01

Indices of relative abundance do not control for variation in detectability, which can bias density estimates such that ecological processes are difficult to infer. Distance sampling methods can be used to correct for detectability, but in rainforest, where dense vegetation and diverse assemblages complicate sampling, information is lacking about factors affecting their application. Rare species present an additional challenge, as data may be too sparse to fit detection functions. We present analyses of distance sampling data collected for a diverse tropical rainforest bird assemblage across broad elevational and latitudinal gradients in North Queensland, Australia. Using audio and visual detections, we assessed the influence of various factors on Effective Strip Width (ESW), an intuitively useful parameter, since it can be used to calculate an estimate of density from count data. Body size and species exerted the most important influence on ESW, with larger species detectable over greater distances than smaller species. Secondarily, wet weather and high shrub density decreased ESW for most species. ESW for several species also differed between summer and winter, possibly due to seasonal differences in calling behavior. Distance sampling proved logistically intensive in these environments, but large differences in ESW between species confirmed the need to correct for detection probability to obtain accurate density estimates. Our results suggest an evidence-based approach to controlling for factors influencing detectability, and avenues for further work including modeling detectability as a function of species characteristics such as body size and call characteristics. Such models may be useful in developing a calibration for non-distance sampling data and for estimating detectability of rare species. PMID:26110433

Alignment algorithms and per-particle CTF correction for single particle cryo-electron tomography.

PubMed

Galaz-Montoya, Jesús G; Hecksel, Corey W; Baldwin, Philip R; Wang, Eryu; Weaver, Scott C; Schmid, Michael F; Ludtke, Steven J; Chiu, Wah

2016-06-01

Single particle cryo-electron tomography (cryoSPT) extracts features from cryo-electron tomograms, followed by 3D classification, alignment and averaging to generate improved 3D density maps of such features. Robust methods to correct for the contrast transfer function (CTF) of the electron microscope are necessary for cryoSPT to reach its resolution potential. Many factors can make CTF correction for cryoSPT challenging, such as lack of eucentricity of the specimen stage, inherent low dose per image, specimen charging, beam-induced specimen motions, and defocus gradients resulting both from specimen tilting and from unpredictable ice thickness variations. Current CTF correction methods for cryoET make at least one of the following assumptions: that the defocus at the center of the image is the same across the images of a tiltseries, that the particles all lie at the same Z-height in the embedding ice, and/or that the specimen, the cryo-electron microscopy (cryoEM) grid and/or the carbon support are flat. These experimental conditions are not always met. We have developed a CTF correction algorithm for cryoSPT without making any of the aforementioned assumptions. We also introduce speed and accuracy improvements and a higher degree of automation to the subtomogram averaging algorithms available in EMAN2. Using motion-corrected images of isolated virus particles as a benchmark specimen, recorded with a DE20 direct detection camera, we show that our CTF correction and subtomogram alignment routines can yield subtomogram averages close to 4/5 Nyquist frequency of the detector under our experimental conditions. Copyright © 2016 Elsevier Inc. All rights reserved.

Alignment Algorithms and Per-Particle CTF Correction for Single Particle Cryo-Electron Tomography

PubMed Central

Galaz-Montoya, Jesús G.; Hecksel, Corey W.; Baldwin, Philip R.; Wang, Eryu; Weaver, Scott C.; Schmid, Michael F.; Ludtke, Steven J.; Chiu, Wah

2016-01-01

Single particle cryo-electron tomography (cryoSPT) extracts features from cryo-electron tomograms, followed by 3D classification, alignment and averaging to generate improved 3D density maps of such features. Robust methods to correct for the contrast transfer function (CTF) of the electron microscope are necessary for cryoSPT to reach its resolution potential. Many factors can make CTF correction for cryoSPT challenging, such as lack of eucentricity of the specimen stage, inherent low dose per image, specimen charging, beam-induced specimen motions, and defocus gradients resulting both from specimen tilting and from unpredictable ice thickness variations. Current CTF correction methods for cryoET make at least one of the following assumptions: that the defocus at the center of the image is the same across the images of a tiltseries, that the particles all lie at the same Z-height in the embedding ice, and/or that the specimen grid and carbon support are flat. These experimental conditions are not always met. We have developed a CTF correction algorithm for cryoSPT without making any of the aforementioned assumptions. We also introduce speed and accuracy improvements and a higher degree of automation to the subtomogram averaging algorithms available in EMAN2. Using motion-corrected images of isolated virus particles as a benchmark specimen, recorded with a DE20 direct detection camera, we show that our CTF correction and subtomogram alignment routines can yield subtomogram averages close to 4/5 Nyquist frequency of the detector under our experimental conditions. PMID:27016284

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bozkaya, Uğur, E-mail: ugur.bozkaya@hacettepe.edu.tr; Department of Chemistry, Atatürk University, Erzurum 25240; Sherrill, C. David

2016-05-07

An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the “gradient terms”: computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbitalmore » (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C{sub 10}H{sub 22}), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pederson, Mark R.; Baruah, Tunna; Basurto, Luis

We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C{sub 60}, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexitymore » of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C{sub 60} molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.« less

[Study of cubic boron nitride crystal UV absorption spectroscopy].

PubMed

Liu, Hai-Bo; Jia, Gang; Chen, Gang; Meng, Qing-Ju; Zhang, Tie-Chen

2008-07-01

UV absorption spectroscopy of artificial cubic boron nitride (cBN) single crystal flake, synthesized under high-temperature and high-pressure, was studied in the present paper. UV WINLAB spectrometer was used in the experiments, and MOLECULAR SPECTROSCOPY software was used for data analysis. The UV-cBN limit of 198 nm was showed in this test by a special fixture quartz sample. We calculated the energy gap by virtue of the formula: lambda0 = 1.24/E(g) (microm). The energy gap is 6. 26 eV. There are many viewpoints about the gap of cBN. By using the first-principles theory to calculate energy band structure and density of electronic states of cBN, an indirect transition due to electronics in valence band jumping into conduction band by absorbing photon can be confirmed. That leads to UV absorption. The method of calculation was based on the quantum mechanics of CASTEP in the commercial software package of Cerius2 in the Co. Accerlrys in the United States. The theory of CASTEP is based on local density approximation or gradient corrected LDA. The crystal parameter of cBN was input to the quantum mechanics of CASTEP in order to construct the crystal parameter model of cBN. We calculated the energy gap of cBN by the method of gradient corrected LDA. The method underestimates the value of nonconductor by about 1 to 2 eV. We gaot some opinions as follows: cBN is indirect band semiconductor. The energy gap is 4.76 eV, less than our experiment. The reason may be defect that we ignored in calculating process. It was reported that the results by first principles method of calculation of the band generally was less than the experimental results. This paper shows good UV characteristics of cBN because of the good agreement of experimental results with the cBN band width. That is a kind of development prospect of UV photo-electronic devices and high-temperature semiconductor devices.

STrategically Acquired Gradient Echo (STAGE) imaging, part I: Creating enhanced T1 contrast and standardized susceptibility weighted imaging and quantitative susceptibility mapping.

PubMed

Chen, Yongsheng; Liu, Saifeng; Wang, Yu; Kang, Yan; Haacke, E Mark

2018-02-01

To provide whole brain grey matter (GM) to white matter (WM) contrast enhanced T1W (T1WE) images, multi-echo quantitative susceptibility mapping (QSM), proton density (PD) weighted images, T1 maps, PD maps, susceptibility weighted imaging (SWI), and R2* maps with minimal misregistration in scanning times <5min. Strategically acquired gradient echo (STAGE) imaging includes two fully flow compensated double echo gradient echo acquisitions with a resolution of 0.67×1.33×2.0mm 3 acquired in 5min for 64 slices. Ten subjects were recruited and scanned at 3 Tesla. The optimum pair of flip angles (6° and 24° with TR=25ms at 3T) were used for both T1 mapping with radio frequency (RF) transmit field correction and creating enhanced GM/WM contrast (the T1WE). The proposed T1WE image was created from a combination of the proton density weighted (6°, PDW) and T1W (24°) images and corrected for RF transmit field variations. Prior to the QSM calculation, a multi-echo phase unwrapping strategy was implemented using the unwrapped short echo to unwrap the longer echo to speed up computation. R2* maps were used to mask deep grey matter and veins during the iterative QSM calculation. A weighted-average sum of susceptibility maps was generated to increase the signal-to-noise ratio (SNR) and the contrast-to-noise ratio (CNR). The proposed T1WE image has a significantly improved CNR both for WM to deep GM and WM to cortical GM compared to the acquired T1W image (the first echo of 24° scan) and the T1MPRAGE image. The weighted-average susceptibility maps have 80±26%, 55±22%, 108±33% SNR increases across the ten subjects compared to the single echo result of 17.5ms for the putamen, caudate nucleus, and globus pallidus, respectively. STAGE imaging offers the potential to create a standardized brain imaging protocol providing four pieces of quantitative tissue property information and multiple types of qualitative information in just 5min. Published by Elsevier Inc.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

PubMed

Li, Chen; Requist, Ryan; Gross, E K U

2018-02-28

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = R c , where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical R c by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M -1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇ R χ(R) and ∇ R n(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Fully kinetic Biermann battery and associated generation of pressure anisotropy

NASA Astrophysics Data System (ADS)

Schoeffler, K. M.; Loureiro, N. F.; Silva, L. O.

2018-03-01

The dynamical evolution of a fully kinetic, collisionless system with imposed background density and temperature gradients is investigated analytically. The temperature gradient leads to the generation of temperature anisotropy, with the temperature along the gradient becoming larger than that in the direction perpendicular to it. This causes the system to become unstable to pressure anisotropy driven instabilities, dominantly to the electron Weibel instability. When both density and temperature gradients are present and nonparallel to each other, we obtain a Biermann-like linear-in-time magnetic field growth. Accompanying particle-in-cell numerical simulations are shown to confirm our analytical results.

Correlation of Aerogravity and BHT Data to Develop a Geothermal Gradient Map of the Northern Western Desert of Egypt using an Artificial Neural Network

NASA Astrophysics Data System (ADS)

Mohamed, Haby S.; Abdel Zaher, Mohamed; Senosy, Mahmoud M.; Saibi, Hakim; El Nouby, Mohamed; Fairhead, J. Derek

2015-06-01

The northern part of the Western Desert of Egypt represents the second most promising area of hydrocarbon potential after the Gulf of Suez province. An artificial neural network (ANN) approach was used to develop a new predictive model for calculation of the geothermal gradients in this region based on gravity and corrected bottom-hole temperature (BHT) data. The best training data set was obtained with an ANN architecture composed of seven neurons in the hidden layer, which made it possible to predict the geothermal gradient with satisfactory efficiency. The BHT records of 116 deep oil wells (2,000-4,500 m) were used to evaluate the geothermal resources in the northern Western Desert. Corrections were applied to the BHT data to obtain the true formation equilibrium temperatures, which can provide useful constraints on the subsurface thermal regime. On the basis of these corrected data, the thermal gradient was computed for the linear sections of the temperature-versus-depth data at each well. The calculated geothermal gradient using temperature log data was generally 30 °C/km, with a few local high geothermal gradients in the northwestern parts of the study area explained by potential local geothermal fields. The Bouguer gravity values from the study area ranged from -60 mGal in the southern parts to 120 mGal in the northern areas, and exhibited NE-SW and E-W trends associated with geological structures. Although the northern Western Desert of Egypt has low regional temperature gradients (30 °C/km), several potential local geothermal fields were found (>40 °C/km). The heat flow at each well was also computed by combining sets of temperature gradients and thermal conductivity data. Aerogravity data were used to delineate the subsurface structures and tectonic framework of the region. The result of this study is a new geothermal gradient map of the northern Western Desert developed from gravity and BHT log data.

Generation of a wakefield undulator in plasma with transverse density gradient

DOE PAGES

Stupakov, Gennady V.

2017-11-30

Here, we show that a short relativistic electron beam propagating in a plasma with a density gradient perpendicular to the direction of motion generates a wakefield in which a witness bunch experiences a transverse force. A density gradient oscillating along the beam path would create a periodically varying force$-$an undulator, with an estimated strength of the equivalent magnetic field more than ten Tesla. This opens an avenue for creation of a high-strength, short-period undulators, which eventually may lead to all-plasma, free electron lasers where a plasma wakefield acceleration is naturally combined with a plasma undulator in a unifying, compact setup.

Generation of a wakefield undulator in plasma with transverse density gradient

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stupakov, Gennady V.

Here, we show that a short relativistic electron beam propagating in a plasma with a density gradient perpendicular to the direction of motion generates a wakefield in which a witness bunch experiences a transverse force. A density gradient oscillating along the beam path would create a periodically varying force$-$an undulator, with an estimated strength of the equivalent magnetic field more than ten Tesla. This opens an avenue for creation of a high-strength, short-period undulators, which eventually may lead to all-plasma, free electron lasers where a plasma wakefield acceleration is naturally combined with a plasma undulator in a unifying, compact setup.

Stability of Gradient Field Corrections for Quantitative Diffusion MRI.

PubMed

Rogers, Baxter P; Blaber, Justin; Welch, E Brian; Ding, Zhaohua; Anderson, Adam W; Landman, Bennett A

2017-02-11

In magnetic resonance diffusion imaging, gradient nonlinearity causes significant bias in the estimation of quantitative diffusion parameters such as diffusivity, anisotropy, and diffusion direction in areas away from the magnet isocenter. This bias can be substantially reduced if the scanner- and coil-specific gradient field nonlinearities are known. Using a set of field map calibration scans on a large (29 cm diameter) phantom combined with a solid harmonic approximation of the gradient fields, we predicted the obtained b-values and applied gradient directions throughout a typical field of view for brain imaging for a typical 32-direction diffusion imaging sequence. We measured the stability of these predictions over time. At 80 mm from scanner isocenter, predicted b-value was 1-6% different than intended due to gradient nonlinearity, and predicted gradient directions were in error by up to 1 degree. Over the course of one month the change in these quantities due to calibration-related factors such as scanner drift and variation in phantom placement was <0.5% for b-values, and <0.5 degrees for angular deviation. The proposed calibration procedure allows the estimation of gradient nonlinearity to correct b-values and gradient directions ahead of advanced diffusion image processing for high angular resolution data, and requires only a five-minute phantom scan that can be included in a weekly or monthly quality assurance protocol.

Response of bird species densities to habitat structure and fire history along a Midwestern open-forest gradient

USGS Publications Warehouse

Grundel, R.; Pavlovic, N.B.

2007-01-01

Oak savannas were historically common but are currently rare in the Midwestern United States. We assessed possible associations of bird species with savannas and other threatened habitats in the region by relating fire frequency and vegetation characteristics to seasonal densities of 72 bird species distributed across an open-forest gradient in northwestern Indiana. About one-third of the species did not exhibit statistically significant relationships with any combination of seven vegetation characteristics that included vegetation cover in five vertical strata, dead tree density, and tree height. For 40% of the remaining species, models best predicting species density incorporated tree density. Therefore, management based solely on manipulating tree density may not be an adequate strategy for managing bird populations along this open-forest gradient. Few species exhibited sharp peaks in predicted density under habitat conditions expected in restored savannas, suggesting that few savanna specialists occur among Midwestern bird species. When fire frequency, measured over fifteen years, was added to vegetation characteristics as a predictor of species density, it was incorporated into models for about one-quarter of species, suggesting that fire may modify habitat characteristics in ways that are important for birds but not captured by the structural habitat variables measured. Among those species, similar numbers had peaks in predicted density at low, intermediate, or high fire frequency. For species suggested by previous studies to have a preference for oak savannas along the open-forest gradient, estimated density was maximized at an average fire return interval of about one fire every three years. ?? The Cooper Ornithological Society 2007.

Is the bulk mode conversion important in high density helicon plasma?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Isayama, Shogo; Hada, Tohru; Shinohara, Shunjiro

2016-06-15

In a high-density helicon plasma production process, a contribution of Trivelpiece-Gould (TG) wave for surface power deposition is widely accepted. The TG wave can be excited either due to an abrupt density gradient near the plasma edge (surface conversion) or due to linear mode conversion from the helicon wave in a density gradient in the bulk region (bulk mode conversion). By numerically solving the boundary value problem of linear coupling between the helicon and the TG waves in a background with density gradient, we show that the efficiency of the bulk mode conversion strongly depends on the dissipation included inmore » the plasma, and the bulk mode conversion is important when the dissipation is small. Also, by performing FDTD simulation, we show the time evolution of energy flux associated with the helicon and the TG waves.« less

Reducing the gradient artefact in simultaneous EEG-fMRI by adjusting the subject's axial position.

PubMed

Mullinger, Karen J; Yan, Winston X; Bowtell, Richard

2011-02-01

Large artefacts that compromise EEG data quality are generated when electroencephalography (EEG) and functional magnetic resonance imaging (fMRI) are carried out concurrently. The gradient artefact produced by the time-varying magnetic field gradients is the largest of these artefacts. Although average artefact correction (AAS) and related techniques can remove the majority of this artefact, the need to avoid amplifier saturation necessitates the use of a large dynamic range and strong low-pass filtering in EEG recording. Any intrinsic reduction in the gradient artefact amplitude would allow data with a higher bandwidth to be acquired without amplifier saturation, thus increasing the frequency range of neuronal activity that can be investigated using combined EEG-fMRI. Furthermore, gradient artefact correction methods assume a constant artefact morphology over time, so their performance is compromised by subject movement. Since the resulting, residual gradient artefacts can easily swamp signals from brain activity, any reduction in their amplitude would be highly advantageous for simultaneous EEG-fMRI studies. The aim of this work was to investigate whether adjustment of the subject's axial position in the MRI scanner can reduce the amplitude of the induced gradient artefact, before and after artefact correction using AAS. The variation in gradient artefact amplitude as a function of the subject's axial position was first investigated in six subjects by applying gradient pulses along the three Cartesian axes. The results of this study showed that a significant reduction in the gradient artefact magnitude can be achieved by shifting the subject axially by 4 cm towards the feet relative to the standard subject position (nasion at iso-centre). In a further study, the 4-cm shift was shown to produce a 40% reduction in the RMS amplitude (and a 31% reduction in the range) of the gradient artefact generated during the execution of a standard multi-slice, EPI sequence. By picking out signals occurring at harmonics of the slice acquisition frequency, it was also shown that the 4-cm shift led to a 36% reduction in the residual gradient artefact after AAS. Functional and anatomical MR data quality is not affected by the 4-cm shift, as the head remains in the homogeneous region of the static magnet field and gradients. Copyright © 2010 Elsevier Inc. All rights reserved.

Optical characterization of clouds of fine liquid-nitrogen particles

NASA Technical Reports Server (NTRS)

Ingebo, Robert D.

1990-01-01

Characteristic drop size, D sub 32, of clouds of fine liquid nitrogen particles was measured with a scattered light scanning instrument developed at NASA-Lewis. Calibration of the instrument was accomplished with suspensions of monosized polystyrene spheres and the scattered light scanner was then used to investigate the mechanism of liquid nitrogen jet disintegration in high velocity gas flow. The Sauter mean diameter, D sub 32, was found to vary inversely with nitrogen gas mass-flux raised to the 1.33 power. Values of D sub 32 varied from 5 to 25 microns and the mass-flux exponent 1.33 agrees well with theory for liquid jet breakup in high velocity gas flow. Loss of fine particles due to the high vaporization rate of liquid nitrogen was avoided by sampling the spray 1.3 cm downstream of the nozzle orifice. The presence of high velocity and thermal gradients in the gas phase also made sampling of the particles quite difficult. As a result, it was necessary to correct the measurements for background noise produced by both highly turbulent gas flow and thermally induced density gradients in the gas phase.

High resolution Slovak Bouguer gravity anomaly map and its enhanced derivative transformations: new possibilities for interpretation of anomalous gravity fields

NASA Astrophysics Data System (ADS)

Pašteka, Roman; Zahorec, Pavol; Kušnirák, David; Bošanský, Marián; Papčo, Juraj; Szalaiová, Viktória; Krajňák, Martin; Ivan, Marušiak; Mikuška, Ján; Bielik, Miroslav

2017-06-01

The paper deals with the revision and enrichment of the present gravimetric database of the Slovak Republic. The output of this process is a new version of the complete Bouguer anomaly (CBA) field on our territory. Thanks to the taking into account of more accurate terrain corrections, this field has significantly higher quality and higher resolution capabilities. The excellent features of this map will allow us to re-evaluate and improve the qualitative interpretation of the gravity field when researching the structural and tectonic geology of the Western Carpathian lithosphere. In the contribution we also analyse the field of the new CBA based on the properties of various transformed fields - in particular the horizontal gradient, which by its local maximums defines important density boundaries in the lateral direction. All original and new transformed maps make a significant contribution to improving the geological interpretation of the CBA field. Except for the horizontal gradient field, we are also interested in a new special transformation of TDXAS, which excellently separates various detected anomalies of gravity field and improves their lateral delimitation.

Stripe nonuniformity correction for infrared imaging system based on single image optimization

NASA Astrophysics Data System (ADS)

Hua, Weiping; Zhao, Jufeng; Cui, Guangmang; Gong, Xiaoli; Ge, Peng; Zhang, Jiang; Xu, Zhihai

2018-06-01

Infrared imaging is often disturbed by stripe nonuniformity noise. Scene-based correction method can effectively reduce the impact of stripe noise. In this paper, a stripe nonuniformity correction method based on differential constraint is proposed. Firstly, the gray distribution of stripe nonuniformity is analyzed and the penalty function is constructed by the difference of horizontal gradient and vertical gradient. With the weight function, the penalty function is optimized to obtain the corrected image. Comparing with other single-frame approaches, experiments show that the proposed method performs better in both subjective and objective analysis, and does less damage to edge and detail. Meanwhile, the proposed method runs faster. We have also discussed the differences between the proposed idea and multi-frame methods. Our method is finally well applied in hardware system.

Density-Gradient Theory: A Macroscopic Approach to Quantum Confinement and Tunneling in Semiconductor Devices

DTIC Science & Technology

2011-01-01

that are attractive as luminescent biolabels, and possibly also for optoelectronic devices and solar cells . The equilibrium nature of such situations...The boundary layers as- sociated with the diffusion and Debye lengths are familiar, while that of LQ defines the layer in which the quantum in...circuits, transmission lines Diffusion -drift, density-gradient Semi-classical electron dynamics, Boltzmann transport Schrödinger, density- matrix, Wigner

DOE Office of Scientific and Technical Information (OSTI.GOV)

Constantin, Lucian A.; Fabiano, Eduardo; Della Sala, Fabio

We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e., the electron density, its gradient, and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for the exchange of any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, andmore » recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob’s ladder classification of non-empirical density functionals.« less

Isoelectric focusing of red blood cells in a density gradient stabilized column

NASA Technical Reports Server (NTRS)

Smolka, A. J. K.; Miller, T. Y.

1980-01-01

The effects of Ficoll and cell application pH on red blood cell electrophoretic mobility and focusing pH were investigated by focusing cells in a density gradient stabilized column. Sample loading, cell dispersion, column conductivity, resolution of separation, and the effect of Ampholines were examined.

Nonuniformity correction for an infrared focal plane array based on diamond search block matching.

PubMed

Sheng-Hui, Rong; Hui-Xin, Zhou; Han-Lin, Qin; Rui, Lai; Kun, Qian

2016-05-01

In scene-based nonuniformity correction algorithms, artificial ghosting and image blurring degrade the correction quality severely. In this paper, an improved algorithm based on the diamond search block matching algorithm and the adaptive learning rate is proposed. First, accurate transform pairs between two adjacent frames are estimated by the diamond search block matching algorithm. Then, based on the error between the corresponding transform pairs, the gradient descent algorithm is applied to update correction parameters. During the process of gradient descent, the local standard deviation and a threshold are utilized to control the learning rate to avoid the accumulation of matching error. Finally, the nonuniformity correction would be realized by a linear model with updated correction parameters. The performance of the proposed algorithm is thoroughly studied with four real infrared image sequences. Experimental results indicate that the proposed algorithm can reduce the nonuniformity with less ghosting artifacts in moving areas and can also overcome the problem of image blurring in static areas.

Do large-scale inhomogeneities explain away dark energy?

NASA Astrophysics Data System (ADS)

Geshnizjani, Ghazal; Chung, Daniel J.; Afshordi, Niayesh

2005-07-01

Recently, new arguments [E. Barausse, S. Matarrese, and A. Riotto, Phys. Rev. D 71, 063537 (2005)., PRVDAQ, 0556-2821, 10.1103/PhysRevD.71.063537][E. W. Kolb, S. Matarrese, A. Notari, and A. Riotto, hep-th/0503117 [Phys. Rev. Lett. (to be published)]., PRLTAO, 0031-9007] for how corrections from super-Hubble modes can explain the present-day acceleration of the universe have appeared in the literature. However, in this paper, we argue that, to second order in spatial gradients, these corrections only amount to a renormalization of local spatial curvature, and thus cannot account for the negative deceleration. Moreover, cosmological observations already put severe bounds on such corrections, at the level of a few percent, while in the context of inflationary models, these corrections are typically limited to ˜10-5. Currently there is no general constraint on the possible correction from higher order gradient terms, but we argue that such corrections are even more constrained in the context of inflationary models.

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO2 by screened exchange

NASA Astrophysics Data System (ADS)

Gillen, Roland; Robertson, John

2011-07-01

We report density functional theory band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2, and CuCrO2. The use of the hybrid functional screened-exchange local density approximation (sX-LDA) leads to considerably improved electronic properties compared to standard LDA and generalized gradient approximation (GGA) approaches. We show that the resulting electronic band gaps compare well with experimental values and previous quasiparticle calculations, and show the correct trends with respect to the atomic number of the cation (Al, Ga, In). The resulting energetic depths of Cu d and O p levels and the valence-band widths are considerable improvements compared to LDA and GGA and are in good agreement with available x-ray photoelectron spectroscopy data. Lastly, we show the calculated imaginary part of the dielectric function for all four systems.

First-principles calculations on the four phases of BaTiO3.

PubMed

Evarestov, Robert A; Bandura, Andrei V

2012-04-30

The calculations based on linear combination of atomic orbitals basis functions as implemented in CRYSTAL09 computer code have been performed for cubic, tetragonal, orthorhombic, and rhombohedral modifications of BaTiO(3) crystal. Structural and electronic properties as well as phonon frequencies were obtained using local density approximation, generalized gradient approximation, and hybrid exchange-correlation density functional theory (DFT) functionals for four stable phases of BaTiO(3). A comparison was made between the results of different DFT techniques. It is concluded that the hybrid PBE0 [J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.] functional is able to predict correctly the structural stability and phonon properties both for cubic and ferroelectric phases of BaTiO(3). The comparative phonon symmetry analysis in BaTiO(3) four phases has been made basing on the site symmetry and irreducible representation indexes for the first time. Copyright © 2012 Wiley Periodicals, Inc.

Nonlinear Upshift of Trapped Electron Mode Critical Density Gradient: Simulation and Experiment

NASA Astrophysics Data System (ADS)

Ernst, D. R.

2012-10-01

A new nonlinear critical density gradient for pure trapped electron mode (TEM) turbulence increases strongly with collisionality, saturating at several times the linear threshold. The nonlinear TEM threshold appears to limit the density gradient in new experiments subjecting Alcator C-Mod internal transport barriers to modulated radio-frequency heating. Gyrokinetic simulations show the nonlinear upshift of the TEM critical density gradient is associated with long-lived zonal flow dominated states [1]. This introduces a strong temperature dependence that allows external RF heating to control TEM turbulent transport. During pulsed on-axis heating of ITB discharges, core electron temperature modulations of 50% were produced. Bursts of line-integrated density fluctuations, observed on phase contrast imaging, closely follow modulations of core electron temperature inside the ITB foot. Multiple edge fluctuation measurements show the edge response to modulated heating is out of phase with the core response. A new limit cycle stability diagram shows the density gradient appears to be clamped during on-axis heating by the nonlinear TEM critical density gradient, rather than by the much lower linear threshold. Fluctuation wavelength spectra will be quantitatively compared with nonlinear TRINITY/GS2 gyrokinetic transport simulations, using an improved synthetic diagnostic. In related work, we are implementing the first gyrokinetic exact linearized Fokker Planck collision operator [2]. Initial results show short wavelength TEMs are fully stabilized by finite-gyroradius collisional effects for realistic collisionalities. The nonlinear TEM threshold and its collisionality dependence may impact predictions of density peaking based on quasilinear theory, which excludes zonal flows.[4pt] In collaboration with M. Churchill, A. Dominguez, C. L. Fiore, Y. Podpaly, M. L. Reinke, J. Rice, J. L. Terry, N. Tsujii, M. A. Barnes, I. Bespamyatnov, R. Granetz, M. Greenwald, A. Hubbard, J. W. Hughes, M. Landreman, B. Li, Y. Ma, P. Phillips, M. Porkolab, W. Rowan, S. Wolfe, and S. Wukitch.[4pt] [1] D. R. Ernst et al., Proc. 21st IAEA Fusion Energy Conference, Chengdu, China, paper IAEA-CN-149/TH/1-3 (2006). http://www-pub.iaea.org/MTCD/Meetings/FEC200/th1-3.pdf[0pt] [2] B. Li and D.R. Ernst, Phys. Rev. Lett. 106, 195002 (2011).

Cosmic-ray streaming and anisotropies

NASA Technical Reports Server (NTRS)

Forman, M. A.; Gleeson, L. J.

1975-01-01

The paper is concerned with the differential current densities and anisotropies that exist in the interplanetary cosmic-ray gas, and in particular with a correct formulation and simple interpretation of the momentum equation that describes these on a local basis. Two examples of the use of this equation in the interpretation of previous data are given. It is demonstrated that in interplanetary space, the electric-field drifts and convective flow parallel to the magnetic field of cosmic-ray particles combine as a simple convective flow with the solar wind, and that there exist diffusive currents and transverse gradient drift currents. Thus direct reference to the interplanetary electric-field drifts is eliminated, and the study of steady-state and transient cosmic-ray anisotropies is both more systematic and simpler.

Bandgap tuning in highly c-axis oriented Zn1-xMgxO thin films

NASA Astrophysics Data System (ADS)

Kumar, Parmod; Malik, Hitendra K.; Ghosh, Anima; Thangavel, R.; Asokan, K.

2013-06-01

We propose Mg doping in zinc oxide (ZnO) films for realizing wider optical bandgap in highly c-axis oriented Zn1-xMgxO (0 ≤ x ≤ 0.3) thin films. A remarkable enhancement of 25% in the bandgap by 30% Mg doping was achieved. The bandgap was tuned between 3.25 eV (ZnO) and 4.06 eV (Zn0.7Mg0.3O), which was further confirmed by density functional theory based wien2k simulation employing a combined generalized gradient approximation with scissor corrections. The change of stress and crystallite size in these films were found to be the causes for the observed blueshift in the bandgap.

Electronic structure and properties of lanthanum

NASA Astrophysics Data System (ADS)

Nixon, Lane; Papaconstantopoulos, Dimitrios

2008-03-01

The total energy and electronic structure of lanthanum have been calculated in the bcc, fcc, hcp and dhcp structures for pressures up to 50 GPa. The full potential linearized-augmented-planewave method was used with both the local-density and general-gradient approximations. The correct phase ordering has been found, with lattice parameters and bulk moduli in good agreement with experimental data. The GGA method shows excellent agreement overall while the LDA results show larger discrepancies. The calculated strain energies for the fcc and bcc structures demonstrate the respective stable and unstable configurations at ambient conditions. The calculated superconductivity properties under pressure for the fcc structure are also found to agree well with measurements. Both LDA and GGA, with minor differences, reproduce well the experimental results for Tc.

A New Correction Technique for Strain-Gage Measurements Acquired in Transient-Temperature Environments

NASA Technical Reports Server (NTRS)

Richards, W. Lance

1996-01-01

Significant strain-gage errors may exist in measurements acquired in transient-temperature environments if conventional correction methods are applied. As heating or cooling rates increase, temperature gradients between the strain-gage sensor and substrate surface increase proportionally. These temperature gradients introduce strain-measurement errors that are currently neglected in both conventional strain-correction theory and practice. Therefore, the conventional correction theory has been modified to account for these errors. A new experimental method has been developed to correct strain-gage measurements acquired in environments experiencing significant temperature transients. The new correction technique has been demonstrated through a series of tests in which strain measurements were acquired for temperature-rise rates ranging from 1 to greater than 100 degrees F/sec. Strain-gage data from these tests have been corrected with both the new and conventional methods and then compared with an analysis. Results show that, for temperature-rise rates greater than 10 degrees F/sec, the strain measurements corrected with the conventional technique produced strain errors that deviated from analysis by as much as 45 percent, whereas results corrected with the new technique were in good agreement with analytical results.

Local relative density modulates failure and strength in vertically aligned carbon nanotubes.

PubMed

Pathak, Siddhartha; Mohan, Nisha; Decolvenaere, Elizabeth; Needleman, Alan; Bedewy, Mostafa; Hart, A John; Greer, Julia R

2013-10-22

Micromechanical experiments, image analysis, and theoretical modeling revealed that local failure events and compressive stresses of vertically aligned carbon nanotubes (VACNTs) were uniquely linked to relative density gradients. Edge detection analysis of systematically obtained scanning electron micrographs was used to quantify a microstructural figure-of-merit related to relative local density along VACNT heights. Sequential bottom-to-top buckling and hardening in stress-strain response were observed in samples with smaller relative density at the bottom. When density gradient was insubstantial or reversed, bottom regions always buckled last, and a flat stress plateau was obtained. These findings were consistent with predictions of a 2D material model based on a viscoplastic solid with plastic non-normality and a hardening-softening-hardening plastic flow relation. The hardening slope in compression generated by the model was directly related to the stiffness gradient along the sample height, and hence to the local relative density. These results demonstrate that a microstructural figure-of-merit, the effective relative density, can be used to quantify and predict the mechanical response.

3D Imaging of Density Gradients Using Plenoptic BOS

NASA Astrophysics Data System (ADS)

Klemkowsky, Jenna; Clifford, Chris; Fahringer, Timothy; Thurow, Brian

2016-11-01

The combination of background oriented schlieren (BOS) and a plenoptic camera, termed Plenoptic BOS, is explored through two proof-of-concept experiments. The motivation of this work is to provide a 3D technique capable of observing density disturbances. BOS uses the relationship between density and refractive index gradients to observe an apparent shift in a patterned background through image comparison. Conventional BOS systems acquire a single line-of-sight measurement, and require complex configurations to obtain 3D measurements, which are not always conducive to experimental facilities. Plenoptic BOS exploits the plenoptic camera's ability to generate multiple perspective views and refocused images from a single raw plenoptic image during post processing. Using such capabilities, with regards to BOS, provides multiple line-of-sight measurements of density disturbances, which can be collectively used to generate refocused BOS images. Such refocused images allow the position of density disturbances to be qualitatively and quantitatively determined. The image that provides the sharpest density gradient signature corresponds to a specific depth. These results offer motivation to advance Plenoptic BOS with an ultimate goal of reconstructing a 3D density field.

Modeling the archetype cysteine protease reaction using dispersion corrected density functional methods in ONIOM-type hybrid QM/MM calculations; the proteolytic reaction of papain.

PubMed

Fekete, Attila; Komáromi, István

2016-12-07

A proteolytic reaction of papain with a simple peptide model substrate N-methylacetamide has been studied. Our aim was twofold: (i) we proposed a plausible reaction mechanism with the aid of potential energy surface scans and second geometrical derivatives calculated at the stationary points, and (ii) we investigated the applicability of the dispersion corrected density functional methods in comparison with the popular hybrid generalized gradient approximations (GGA) method (B3LYP) without such a correction in the QM/MM calculations for this particular problem. In the resting state of papain the ion pair and neutral forms of the Cys-His catalytic dyad have approximately the same energy and they are separated by only a small barrier. Zero point vibrational energy correction shifted this equilibrium slightly to the neutral form. On the other hand, the electrostatic solvation free energy corrections, calculated using the Poisson-Boltzmann method for the structures sampled from molecular dynamics simulation trajectories, resulted in a more stable ion-pair form. All methods we applied predicted at least a two elementary step acylation process via a zwitterionic tetrahedral intermediate. Using dispersion corrected DFT methods the thioester S-C bond formation and the proton transfer from histidine occur in the same elementary step, although not synchronously. The proton transfer lags behind (or at least does not precede) the S-C bond formation. The predicted transition state corresponds mainly to the S-C bond formation while the proton is still on the histidine Nδ atom. In contrast, the B3LYP method using larger basis sets predicts a transition state in which the S-C bond is almost fully formed and the transition state can be mainly featured by the Nδ(histidine) to N(amid) proton transfer. Considerably lower activation energy was predicted (especially by the B3LYP method) for the next amide bond breaking elementary step of acyl-enzyme formation. Deacylation appeared to be a single elementary step process in all the methods we applied.

Automated Processing of Plasma Samples for Lipoprotein Separation by Rate-Zonal Ultracentrifugation.

PubMed

Peters, Carl N; Evans, Iain E J

2016-12-01

Plasma lipoproteins are the primary means of lipid transport among tissues. Defining alterations in lipid metabolism is critical to our understanding of disease processes. However, lipoprotein measurement is limited to specialized centers. Preparation for ultracentrifugation involves the formation of complex density gradients that is both laborious and subject to handling errors. We created a fully automated device capable of forming the required gradient. The design has been made freely available for download by the authors. It is inexpensive relative to commercial density gradient formers, which generally create linear gradients unsuitable for rate-zonal ultracentrifugation. The design can easily be modified to suit user requirements and any potential future improvements. Evaluation of the device showed reliable peristaltic pump accuracy and precision for fluid delivery. We also demonstrate accurate fluid layering with reduced mixing at the gradient layers when compared to usual practice by experienced laboratory personnel. Reduction in layer mixing is of critical importance, as it is crucial for reliable lipoprotein separation. The automated device significantly reduces laboratory staff input and reduces the likelihood of error. Overall, this device creates a simple and effective solution to formation of complex density gradients. © 2015 Society for Laboratory Automation and Screening.

DNA stable-isotope probing (DNA-SIP).

PubMed

Dunford, Eric A; Neufeld, Josh D

2010-08-02

DNA stable-isotope probing (DNA-SIP) is a powerful technique for identifying active microorganisms that assimilate particular carbon substrates and nutrients into cellular biomass. As such, this cultivation-independent technique has been an important methodology for assigning metabolic function to the diverse communities inhabiting a wide range of terrestrial and aquatic environments. Following the incubation of an environmental sample with stable-isotope labelled compounds, extracted nucleic acid is subjected to density gradient ultracentrifugation and subsequent gradient fractionation to separate nucleic acids of differing densities. Purification of DNA from cesium chloride retrieves labelled and unlabelled DNA for subsequent molecular characterization (e.g. fingerprinting, microarrays, clone libraries, metagenomics). This JoVE video protocol provides visual step-by-step explanations of the protocol for density gradient ultracentrifugation, gradient fractionation and recovery of labelled DNA. The protocol also includes sample SIP data and highlights important tips and cautions that must be considered to ensure a successful DNA-SIP analysis.

Thermal regimes of Malaysian sedimentary basins

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdul Halim, M.F.

1994-07-01

Properly corrected and calibrated thermal data are important in estimating source-rock maturation, diagenetics, evolution of reservoirs, pressure regimes, and hydrodynamics. Geothermal gradient, thermal conductivity, and heat flow have been determined for the sedimentary succession penetrated by exploratory wells in Malaysia. Geothermal gradient and heat-flow maps show that the highest average values are in the Malay Basin. The values in the Sarawak basin are intermediate between those of the Malay basin and the Sabah Basin, which contains the lowest average values. Temperature data were analyzed from more than 400 wells. An important parameter that was studied in detail is the circulationmore » time. The correct circulation time is essential in determining the correct geothermal gradient of a well. It was found that the most suitable circulation time for the Sabah Basin is 20 hr, 30 hr for the Sarawak Basin and 40 hr for the Malay Basin. Values of thermal conductivity, determined from measurement and calibrated calculations, were grouped according to depositional units and cycles in each basin.« less

MR-based field-of-view extension in MR/PET: B0 homogenization using gradient enhancement (HUGE).

PubMed

Blumhagen, Jan O; Ladebeck, Ralf; Fenchel, Matthias; Scheffler, Klaus

2013-10-01

In whole-body MR/PET, the human attenuation correction can be based on the MR data. However, an MR-based field-of-view (FoV) is limited due to physical restrictions such as B0 inhomogeneities and gradient nonlinearities. Therefore, for large patients, the MR image and the attenuation map might be truncated and the attenuation correction might be biased. The aim of this work is to explore extending the MR FoV through B0 homogenization using gradient enhancement in which an optimal readout gradient field is determined to locally compensate B0 inhomogeneities and gradient nonlinearities. A spin-echo-based sequence was developed that computes an optimal gradient for certain regions of interest, for example, the patient's arms. A significant distortion reduction was achieved outside the normal MR-based FoV. This FoV extension was achieved without any hardware modifications. In-plane distortions in a transaxially extended FoV of up to 600 mm were analyzed in phantom studies. In vivo measurements of the patient's arms lying outside the normal specified FoV were compared with and without the use of B0 homogenization using gradient enhancement. In summary, we designed a sequence that provides data for reducing the image distortions due to B0 inhomogeneities and gradient nonlinearities and used the data to extend the MR FoV. Copyright © 2011 Wiley Periodicals, Inc.

Direct measurements of local bed shear stress in the presence of pressure gradients

NASA Astrophysics Data System (ADS)

Pujara, Nimish; Liu, Philip L.-F.

2014-07-01

This paper describes the development of a shear plate sensor capable of directly measuring the local mean bed shear stress in small-scale and large-scale laboratory flumes. The sensor is capable of measuring bed shear stress in the range 200 Pa with an accuracy up to 1 %. Its size, 43 mm in the flow direction, is designed to be small enough to give spatially local measurements, and its bandwidth, 75 Hz, is high enough to resolve time-varying forcing. Typically, shear plate sensors are restricted to use in zero pressure gradient flows because secondary forces on the edge of the shear plate caused by pressure gradients can introduce large errors. However, by analysis of the pressure distribution at the edges of the shear plate in mild pressure gradients, we introduce a new methodology for correcting for the pressure gradient force. The developed sensor includes pressure tappings to measure the pressure gradient in the flow, and the methodology for correction is applied to obtain accurate measurements of bed shear stress under solitary waves in a small-scale wave flume. The sensor is also validated by measurements in a turbulent flat plate boundary layer in open channel flow.

Mercury's lithospheric thickness and crustal density, as inferred from MESSENGER observations

NASA Astrophysics Data System (ADS)

James, P. B.; Mazarico, E.; Genova, A.; Smith, D. E.; Neumann, G. A.; Solomon, S. C.

2015-12-01

The gravity field and topography of Mercury measured by the MESSENGER spacecraft have provided insights into the thickness of the planet's elastic lithosphere, Te. We localized the HgM006 free-air gravity anomaly and gtmes_125v03 shape datasets to search for theoretical elastic thickness solutions that best fit a variety of localized coherence spectra between Bouguer gravity anomaly and topography. We adopted a crustal density of ρcrust =2700 kg m-3 for the Bouguer gravity correction, but density uncertainty did not markedly affect the elastic thickness estimates. A best-fit solution in the northern smooth plains (NSP) gives an elastic thickness of Te =30-60 km at the time of formation of topography for a range of ratios of top to bottom loading from 1 to 5. For a mechanical lithosphere with a thickness of ~2Te and a temperature of 1600 °C at the base, this solution is consistent with a geothermal gradient of 9-18 K km-1. A similar coherence analysis exterior to the NSP produces an elastic thickness estimate of Te =20-50 km, albeit with a poorer fit. Coherence in the northern hemisphere as a whole does not approach zero at any wavelength, because of the presence of variations in crustal thickness that are unassociated with elastic loading. The ratios and correlations of gravity and topography at intermediate wavelengths (harmonic degree l between 30 and 50) also constrain regional crustal densities. We localized gravity and topography with a moving Slepian taper and calculated regionally averaged crustal densities with the approximation ρcrust=Zl/(2πG), where Zl is the localized admittance and G is the gravitational constant. The only regional density estimates greater than 2000 kg m-3 for l=30 correspond to the NSP. Density estimates outside of the NSP were unreasonably low, even for highly porous crust. We attribute these low densities to the confounding effects of crustal thickness variations and Kaula filtering of the gravity dataset at the highest harmonic degrees, both of which tend to introduce a downward bias to crustal density estimation. An alternative analysis—which corrected for crustal thickness variability and was restricted to regions with gravity/topography coherence greater than 0.6—yielded an aggregate crustal density of ρcrust=2602 ± 470 kg m-3 for Mercury's high northern latitudes.

Plasma Irregularities on the Leading and Trailing Edges of Polar Cap Patches

NASA Astrophysics Data System (ADS)

Lamarche, L. J.; Varney, R. H.; Gillies, R.; Chartier, A.; Mitchell, C. N.

2017-12-01

Plasma irregularities in the polar cap have often been attributed to the gradient drift instability (GDI). Traditional fluid theories of GDI predicts irregularity growth only on the trailing edge of polar patches, where the plasma density gradient is parallel to the plasma drift velocity, however many observations show irregularities also form on the leading edge of patches. We consider decameter-scale irregularities detected by polar-latitude SuperDARN (Super Dual Auroral Radar Network) radars with any relationship between the background density gradients and drift velocity. Global electron density from the Multi-Instrument Data Analysis System (MIDAS), a GPS tomography routine, is used to provide context for where irregularities are observed relative to polar patches and finer-scale background density gradients are found from 3D imaging from both the North and Canada faces of the Resolute Bay Incoherent Scatter Radars (RISR-N and RISR-C) jointly. Shear-based instabilities are considered as mechanisms by which plasma irregularities could form on the leading edge of patches. Theoretical predictions of instability growth from both GDI and shear instabilities are compared with irregularity observations for the October 13, 2016 storm.

Hybrid density functional study of bandgaps for 27 new proposed half-Heusler semiconductors

NASA Astrophysics Data System (ADS)

Shi, Fangyi; Si, M. S.; Xie, Jiafeng; Mi, Kui; Xiao, Chuntao; Luo, Qiangjun

2017-12-01

Recently, 27 new half-Heusler compounds XYZ (X = Co, Rh, Fe, Ru, Ni; Y = Sc, Ti, V; Z = P, As, Sb, Si, Ge, Sn, Al, Ga, In) with 18 valence electrons are proposed and their bandgaps span a wide range of 0.10-1.39 eV, which have a great potential of applications in varied areas. Note that the bandgaps are predicted on the gradient-corrected Perdew-Burke-Ernzerhof functional, which underestimates the magnitude of bandgap. To obtain the accurate bandgaps, we recalculate them based on the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. Our results show that the nonlocal correction from the HSE06 functional mainly acts on the two lowest conduction bands. The variation in energy separation between these two bands dominates the relative increment of bandgap. More importantly, the band ordering is distinguished in the presence of HSE06 functional, where the dz2 orbital exhibits. When the lattice constant varies, such a band ordering can be inverted, similar to the case of topological insulators. In addition, we find an abnormal behavior of the bandgap related to the Pauling electronegativity difference between the X- and Z-sites, which arises from the delocalization of charge on the Y-site. We expect that our work can provide guidance to the study of bandgap based on the hybrid density functional theory in the half-Heusler semiconductors.

Density gradient in SiO 2 films on silicon as revealed by positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Revesz, A. G.; Anwand, W.; Brauer, G.; Hughes, H. L.; Skorupa, W.

2002-06-01

Positron annihilation spectroscopy of thermally grown and deposited SiO 2 films on silicon shows in a non-destructive manner that these films have a gradient in their density. The gradient is most pronounced for the oxide grown in dry oxygen. Oxidation in water-containing ambient results in an oxide with reduced gradient, similarly to the gradient in the deposited oxide. These observations are in accordance with earlier optical and other studies using stepwise etching or a set of samples of varying thickness. The effective oxygen charge, which is very likely one of the reasons for the difference in the W parameters of silica glass and quartz crystal, could be even higher at some localized configurations in the SiO 2 films resulting in increased positron trapping.

Sound Speed of Liquid Iron Along the Outer Core Isentrope: New Pre-heated Ramp Compression Experiments

NASA Astrophysics Data System (ADS)

Asimow, P. D.; Nguyen, J.; Akin, M. C.; Fatýanov, O. V.

2015-12-01

Detailed elasticity data on liquid Fe and candidate molten core alloys should offer new constraints on the under-constrained problem of Earth's core composition. Density, sound speed, and the gradient in sound speed with pressure are each potentially distinct experimental constraints and are each well-known for Earth. The gradient in sound speed, though, has not been used because sound speed depends on both T and P, such that data must be collected or reconstructed along the correct, nearly adiabatic, thermal profile. Reconstruction requires the Grüneisen γ, which is composition-dependent, and data over a large P-T space to allow extrapolation. Both static and dynamic compression methods could be used, but the conditions (140 - 330 GPa and 4000 - 6000 K) are very challenging for static methods and standard shock compression only samples the outer core P-T profile at a single P. Instead we are applying quasi-isentropic dynamic ramp compression, using pre-heating of the target and impedance of the leading edge of a graded-density impactor (GDI) to select a probable outer core isentrope. The target material is melted and raised to a point on the outer core isentrope by the initial shock, then quasi-isentropically ramped to a maximum P by increasing shock impedance of trailing GDI layers. Particle velocity is monitored by photonic doppler velocimetry (PDV) at two step thicknesses at the interface of Fe or Fe-alloy target and MgO windows. The difference in arrival time of each particle velocity at the two steps directly gives the Lagrangian sound speed vs. particle velocity, which is integrated to obtain Pand density. At the writing of this abstract, we have completed one shot of this type. We successfully heated a two-step Fe target in a Mo capsule with MgO windows to 1350 °C, maintaining sufficient alignment and reflectivity to collect PDV signal returns. We characterized the velocity correction factor for PDV observation through MgO windows, and have confirmed that MgO remains sufficiently transparent on this loading path to act as a window. Our shot used a Mg-Ta graded density impactor launched at 5.6 km/s by the Caltech two-stage light gas gun, providing continuous sampling of the sound speed of liquid Fe from 70 GPa and ~2800 K up the isentrope to 243 GPa. Analysis continues. Prepared by LLNL under Contract DE-AC52-07NA27344

SPHYNX: an accurate density-based SPH method for astrophysical applications

NASA Astrophysics Data System (ADS)

Cabezón, R. M.; García-Senz, D.; Figueira, J.

2017-10-01

Aims: Hydrodynamical instabilities and shocks are ubiquitous in astrophysical scenarios. Therefore, an accurate numerical simulation of these phenomena is mandatory to correctly model and understand many astrophysical events, such as supernovas, stellar collisions, or planetary formation. In this work, we attempt to address many of the problems that a commonly used technique, smoothed particle hydrodynamics (SPH), has when dealing with subsonic hydrodynamical instabilities or shocks. To that aim we built a new SPH code named SPHYNX, that includes many of the recent advances in the SPH technique and some other new ones, which we present here. Methods: SPHYNX is of Newtonian type and grounded in the Euler-Lagrange formulation of the smoothed-particle hydrodynamics technique. Its distinctive features are: the use of an integral approach to estimating the gradients; the use of a flexible family of interpolators called sinc kernels, which suppress pairing instability; and the incorporation of a new type of volume element which provides a better partition of the unity. Unlike other modern formulations, which consider volume elements linked to pressure, our volume element choice relies on density. SPHYNX is, therefore, a density-based SPH code. Results: A novel computational hydrodynamic code oriented to Astrophysical applications is described, discussed, and validated in the following pages. The ensuing code conserves mass, linear and angular momentum, energy, entropy, and preserves kernel normalization even in strong shocks. In our proposal, the estimation of gradients is enhanced using an integral approach. Additionally, we introduce a new family of volume elements which reduce the so-called tensile instability. Both features help to suppress the damp which often prevents the growth of hydrodynamic instabilities in regular SPH codes. Conclusions: On the whole, SPHYNX has passed the verification tests described below. For identical particle setting and initial conditions the results were similar (or better in some particular cases) than those obtained with other SPH schemes such as GADGET-2, PSPH or with the recent density-independent formulation (DISPH) and conservative reproducing kernel (CRKSPH) techniques.

Evaluation of the qualitative and quantitative effectiveness of three media of centrifugation (Maxifreeze, Cushion Fluid Equine, and PureSperm 100) in preparation of fresh or frozen-thawed brown bear spermatozoa.

PubMed

Nicolas, M; Alvarez, M; Borragán, S; Martinez-Pastor, F; Chamorro, C A; Alvarez-Rodriguez, M; de Paz, P; Anel, L

2012-04-01

Centrifugation is a crucial procedure in sperm cryopreservation protocols of brown bear (Ursus arctos), because the semen must be processed to increase sperm concentration and/or clean urine-contaminated samples. The efficacy of three media for centrifugation (Maxifreeze [IMV technologies, L'Aigle, France], Cushion Fluid Equine (Minitübe, Tiefenbach, Germany), and PureSperm [Nidacon, Gothenburg, Sweden]) on the quality of bear spermatozoa was evaluated. In experiment one, two cushioned media used for protecting against mechanical stress during centrifugation were analyzed. In experiment two, a density gradient based on PureSperm was assessed in relation to the maximum retrieval and the quality of fresh spermatozoa, and the freezability of the spermatozoa selected in this density gradient was studied in experiment three. Finally, the selection of frozen-thawed sperm using PureSperm was analyzed in experiment four. Our results indicate that the use of dense isotonic cushion solutions (Maxifreeze, Cushion Fluid Equine) in centrifugation did not improve the quality of recovered spermatozoa compared with standard centrifugation. However, a density gradient prepared with PureSperm improved the quality of spermatozoa in fresh semen and frozen-thawed semen, but the spermatozoa selected from the fresh sample with this density gradient did not show a better resistance to freezing with this density gradient in comparison with the control sample. Copyright © 2012 Elsevier Inc. All rights reserved.

Effects of semen storage and separation techniques on sperm DNA fragmentation.

PubMed

Jackson, Robert E; Bormann, Charles L; Hassun, Pericles A; Rocha, André M; Motta, Eduardo L A; Serafini, Paulo C; Smith, Gary D

2010-12-01

To determine the effect of semen storage and separation techniques on sperm DNA fragmentation. Controlled clinical study. An assisted reproductive technology laboratory. Thirty normoozospermic semen samples obtained from patients undergoing infertility evaluation. One aliquot from each sample was immediately prepared (control) for the sperm chromatin dispersion assay (SCD). Aliquots used to assess storage techniques were treated in the following ways: snap frozen by liquid nitrogen immersion, slow frozen with Tris-yolk buffer and glycerol, kept on ice for 24 hours or maintained at room temperature for 4 and 24 hours. Aliquots used to assess separation techniques were processed by the following methods: washed and centrifuged in media, swim-up from washed sperm pellet, density gradient separation, density gradient followed by swim-up. DNA integrity was then measured by SCD. DNA fragmentation as measured by SCD. There was no significant difference in fragmentation among the snap frozen, slow frozen, and wet-ice groups. Compared to other storage methods short-term storage at room temperature did not impact DNA fragmentation yet 24 hours storage significantly increased fragmentation. Swim-up, density gradient and density gradient/swim-up had significantly reduced DNA fragmentation levels compared with washed semen. Postincubation, density gradient/swim-up showed the lowest fragmentation levels. The effect of sperm processing methods on DNA fragmentation should be considered when selecting storage or separation techniques for clinical use. Copyright © 2010 American Society for Reproductive Medicine. Published by Elsevier Inc. All rights reserved.

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density of air, and the density of the calibration weight used to calibrate the balance. The buoyancy...

Evidence of toroidally localized turbulence with applied 3D fields in the DIII-D tokamak

DOE PAGES

Wilcox, R. S.; Shafer, M. W.; Ferraro, N. M.; ...

2016-09-21

New evidence indicates that there is significant 3D variation in density fluctuations near the boundary of weakly 3D tokamak plasmas when resonant magnetic perturbations are applied to suppress transient edge instabilities. The increase in fluctuations is concomitant with an increase in the measured density gradient, suggesting that this toroidally localized gradient increase could be a mechanism for turbulence destabilization in localized flux tubes. Two-fluid magnetohydrodynamic simulations find that, although changes to the magnetic field topology are small, there is a significant 3D variation of the density gradient within the flux surfaces that is extended along field lines. This modeling agreesmore » qualitatively with the measurements. The observed gradient and fluctuation asymmetries are proposed as a mechanism by which global profile gradients in the pedestal could be relaxed due to a local change in the 3D equilibrium. In conclusion, these processes may play an important role in pedestal and scrape-off layer transport in ITER and other future tokamak devices with small applied 3D fields.« less

Method and apparatus for ceramic analysis

DOEpatents

Jankowiak, Ryszard J.; Schilling, Chris; Small, Gerald J.; Tomasik, Piotr

2003-04-01

The present invention relates to a method and apparatus for ceramic analysis, in particular, a method for analyzing density, density gradients and/or microcracks, including an apparatus with optical instrumentation for analysis of density, density gradients and/or microcracks in ceramics. The method provides analyzing density of a ceramic comprising exciting a component on a surface/subsurface of the ceramic by exposing the material to excitation energy. The method may further include the step of obtaining a measurement of an emitted energy from the component. The method may additionally include comparing the measurement of the emitted energy from the component with a predetermined reference measurement so as to obtain a density for said ceramic.

A Theory of Density Layering in Stratified Turbulence using Statistical State Dynamics

NASA Astrophysics Data System (ADS)

Fitzgerald, J.; Farrell, B.

2016-12-01

Stably stratified turbulent fluids commonly develop density structures that are layered in the vertical direction (e.g., Manucharyan et al., 2015). Within layers, density is approximately constant and stratification is weak. Between layers, density varies rapidly and stratification is strong. A common explanation for the existence of layers invokes the negative diffusion mechanism of Phillips (1972) & Posmentier (1977). The physical principle underlying this mechanism is that the flux-gradient relationship connecting the turbulent fluxes of buoyancy to the background stratification must have the special property of weakening fluxes with strengthening gradient. Under these conditions, the evolution of the stratification is governed by a negative diffusion problem which gives rise to spontaneous layer formation. In previous work on stratified layering, this flux-gradient property is often assumed (e.g, Posmentier, 1977) or drawn from phenomenological models of turbulence (e.g., Balmforth et al., 1998).In this work we develop the theoretical underpinnings of layer formation by applying stochastic turbulence modeling and statistical state dynamics (SSD) to predict the flux-gradient relation and analyze layer formation directly from the equations of motion. We show that for stochastically-forced homogeneous 2D Boussinesq turbulence, the flux-gradient relation can be obtained analytically and indicates that the fluxes always strengthen with stratification. The Phillips mechanism thus does not operate in this maximally simplified scenario. However, when the problem is augmented to include a large scale background shear, we show that the flux-gradient relationship is modified so that the fluxes weaken with stratification. Sheared and stratified 2D Boussinesq turbulence thus spontaneously forms density layers through the Phillips mechanism. Using SSD (Farrell & Ioannou 2003), we obtain a closed, deterministic dynamics for the stratification and the statistical turbulent state. We show that density layers form as a linear instability of the sheared turbulence, associated with a supercritical bifurcation. We further show that SSD predicts the nonlinear equilibration and maintenance of the layers, and captures the phenomena of layer growth and mergers (Radko, 2007).

EFFECTS OF NON-CIRCULAR MOTIONS ON AZIMUTHAL COLOR GRADIENTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martinez-Garcia, Eric E.; Gonzalez-Lopezlira, Rosa A.; Gomez, Gilberto C., E-mail: emartinez@cida.v, E-mail: r.gonzalez@crya.unam.m, E-mail: g.gomez@crya.unam.m

2009-12-20

Assuming that density waves trigger star formation, and that young stars preserve the velocity components of the molecular gas where they are born, we analyze the effects that non-circular gas orbits have on color gradients across spiral arms. We try two approaches, one involving semianalytical solutions for spiral shocks, and another with magnetohydrodynamic (MHD) numerical simulation data. We find that, if non-circular motions are ignored, the comparison between observed color gradients and stellar population synthesis models would in principle yield pattern speed values that are systematically too high for regions inside corotation, with the difference between the real and themore » measured pattern speeds increasing with decreasing radius. On the other hand, image processing and pixel averaging result in systematically lower measured spiral pattern speed values, regardless of the kinematics of stellar orbits. The net effect is that roughly the correct pattern speeds are recovered, although the trend of higher measured OMEGA{sub p} at lower radii (as expected when non-circular motions exist but are neglected) should still be observed. We examine the MartInez-GarcIa et al. photometric data and confirm that this is indeed the case. The comparison of the size of the systematic pattern speed offset in the data with the predictions of the semianalytical and MHD models corroborates that spirals are more likely to end at outer Lindblad resonance, as these authors had already found.« less

Correcting Concomitant Gradient Distortion in Microtesla Magnetic Resonance Imaging

NASA Astrophysics Data System (ADS)

Myers, Whittier

2005-03-01

Progress in ultra-low field magnetic resonance imaging (MRI) using an untuned gradiometer coupled to a Superconducting Quantum Interference Device (SQUID) has resulted in three-dimensional images with an in-plane resolution of 2 mm. Protons in samples up to 80 mm in size were prepolarized in a 100 mT field, manipulated by ˜100 μT/m gradients for image encoding, and detected by the SQUID in the ˜65 μT precession field. Maxwell's equations prohibit a unidirectional magnetic field gradient. While the additional concomitant gradients can be neglected in high-field MRI, they distort high-resolution images of large samples taken in microtesla precession fields. We propose two methods to mitigate such distortion: raising the precession field during image encoding, and software post-processing. Both approaches are demonstrated using computer simulations and MRI images. Simulations show that the combination of these techniques can correct the concomitant gradient distortion present in a 4-mm resolution image of an object the size of a human brain with a precession field of 50 μT. Supported by USDOE.

Role of turbulence regime on determining the local density gradient

DOE PAGES

Wang, X.; Mordijck, Saskia; Doyle, E. J.; ...

2017-11-16

In this study we show that the local density gradient in the plasma core depends on the calculated mode-frequency of the most unstable linear mode and reaches a maximum when this frequency is close to zero. Previous theoretical and experimental work on AUG has shown that the ratio of electron to ion temperature, and as such the frequency of the dominant linear gyrokinetic mode, affects the local density gradient close to ρ = 0.3 [1, 2]. On DIII-D we find that by adding Electron Cyclotron Heating (ECH), we modify the dominant unstable linear gyro kinetic mode from an Ion Temperaturemore » Gradient (ITG) mode to a Trapped Electron Mode (TEM), which means that the frequency of the dominant mode changes sign (from the ion to the electron direction). Local density peaking around mid-radius increases by 50% right around the cross-over between the ITG and TEM regimes. By comparing how the particle flux changes, through the derivative of the electron density, n e, with respect to time, ∂n e/∂t, we find that the particle flux also exhibits the same trend versus mode frequency. As a result, we find that the changes in local particle transport are inversely proportional to the changes in electron density, indicating that the changes are driven by a change in thermo-diffusive pinch.« less

Double-hybrid density-functional theory with meta-generalized-gradient approximations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Souvi, Sidi M. O., E-mail: sidi.souvi@irsn.fr; Sharkas, Kamal; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr

2014-02-28

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Møller-Plesset calculations.

Horizontal convection with mechanical stirring

NASA Astrophysics Data System (ADS)

Griffiths, Ross; Stewart, Kial; Hughes, Graham

2012-11-01

The effects of turbulent mixing on convective circulation forced by a horizontal gradient of buoyancy at the surface is examined using laboratory experiments in which a salt flux is introduced at the surface, at one end of a box, and a freshwater buoyancy condition is applied over the rest of the surface. Horizontal rods are oscillated and yo-yoed continuously through the water column, providing a diffusivity that can be calibrated. The convection reaches a stationary state having zero net salt flux. We find that for small stirring rates the small but finite volume flux from the dense source is significant and a virtual source correction is required to take this into account. The density stratification and overturning volume transport are consistent with a theoretical model for high Rayleigh numbers: the transport ψ increases with diffusivity κ (ψg ~ gκ 1 / 4) . The results show that vertical mixing in the boundary layer is important, particularly in setting the density of the interior and the overturning rate. However, interior mixing is unimportant, which raises an interesting question over whether abyssal mixing rates in the ocean play any significant role in setting the abyssal ocean density or the transport in the Meridional Overturning Circulation.

Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

NASA Astrophysics Data System (ADS)

Garza, Alejandro J.; Bulik, Ireneusz W.; Alencar, Ana G. Sousa; Sun, Jianwei; Perdew, John P.; Scuseria, Gustavo E.

2016-04-01

Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add - without introducing double counting, self-interaction, or increase in cost - the missing correlation to these methods via meta-GGA (generalised gradient approximation) density functionals (Tao-Perdew-Staroverov-Scuseria and strongly constrained and appropriately normed). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with density functional theory and the direct random phase approximation, respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing a reasonable description of strongly correlated problems without resorting to symmetry breaking.

Shock-Compressed Hydrogen

NASA Astrophysics Data System (ADS)

Bickham, S. R.; Collins, L. A.; Kress, J. D.; Lenosky, T. J.

1999-06-01

To investigate recent gas-gun and laser experiments on hydrogen at elevated temperatures and high densities, we have performed quantum molecular dynamics simulations using a variety of sophisticated models, ranging from tight-binding(TB) to density functional(DF)(T.J. Lenosky, J.D. Kress, L.A. Collins, and I. Kwon Phys. Rev. B 55), R11907(1997) and references therein.. The TB models have been especially tailored to reproduce experimental findings, such as Diamond-Anvil Cell data, and ab initio calculations, such as H_2, H_3, and H4 potential energy surfaces. The DF calculations have employed the local-density approximation(LDA) as well as generalized gradient corrections(GGA) with large numbers of plane-waves ( ~10^5) that represent a very broad range of excited and continuum electronic states. Good agreement obtains among all these models. The simulations exhibit a rapidly rising electrical conductivity at low temperatures and high pressures in good agreement with the gas-gun results. This conduction property stems from a mobility of the electrons provided principally by the dissociated monomers. The Hugoniot for the conditions of the laser experiment, generated from the TB Equation-of-State, shows a maximum compression of around four instead of the observed six. We also report optical properties of the hydrogen media.

Blind beam-hardening correction from Poisson measurements

NASA Astrophysics Data System (ADS)

Gu, Renliang; Dogandžić, Aleksandar

2016-02-01

We develop a sparse image reconstruction method for Poisson-distributed polychromatic X-ray computed tomography (CT) measurements under the blind scenario where the material of the inspected object and the incident energy spectrum are unknown. We employ our mass-attenuation spectrum parameterization of the noiseless measurements and express the mass- attenuation spectrum as a linear combination of B-spline basis functions of order one. A block coordinate-descent algorithm is developed for constrained minimization of a penalized Poisson negative log-likelihood (NLL) cost function, where constraints and penalty terms ensure nonnegativity of the spline coefficients and nonnegativity and sparsity of the density map image; the image sparsity is imposed using a convex total-variation (TV) norm penalty term. This algorithm alternates between a Nesterov's proximal-gradient (NPG) step for estimating the density map image and a limited-memory Broyden-Fletcher-Goldfarb-Shanno with box constraints (L-BFGS-B) step for estimating the incident-spectrum parameters. To accelerate convergence of the density- map NPG steps, we apply function restart and a step-size selection scheme that accounts for varying local Lipschitz constants of the Poisson NLL. Real X-ray CT reconstruction examples demonstrate the performance of the proposed scheme.

High-temperature high-pressure properties of silica from Quantum Monte Carlo and Density Functional Perturbation Theory

NASA Astrophysics Data System (ADS)

Cohen, R. E.; Driver, K.; Wu, Z.; Militzer, B.; Rios, P. L.; Towler, M.; Needs, R.

2009-03-01

We have used diffusion quantum Monte Carlo (DMC) with the CASINO code with thermal free energies from phonons computed using density functional perturbation theory (DFPT) with the ABINIT code to obtain phase transition curves and thermal equations of state of silica phases under pressure. We obtain excellent agreement with experiments for the metastable phase transition from quartz to stishovite. The local density approximation (LDA) incorrectly gives stishovite as the ground state. The generalized gradient approximation (GGA) correctly gives quartz as the ground state, but does worse than LDA for the equations of state. DMC, variational quantum Monte Carlo (VMC), and DFT all give good results for the ferroelastic transition of stishovite to the CaCl2 structure, and LDA or the WC exchange correlation potentials give good results within a given silica phase. The δV and δH from the CaCl2 structure to α-PbO2 is small, giving uncertainly in the theoretical transition pressure. It is interesting that DFT has trouble with silica transitions, although the electronic structures of silica are insulating, simple closed-shell with ionic/covalent bonding. It seems like the errors in DFT are from not precisely giving the ion sizes.

Assembly of multiple cell gradients directed by three-dimensional microfluidic channels.

PubMed

Li, Yiwei; Feng, Xiaojun; Wang, Yachao; Du, Wei; Chen, Peng; Liu, Chao; Liu, Bi-Feng

2015-08-07

Active control over the cell gradient is essential for understanding biological systems and the reconstitution of the functionality of many types of tissues, particularly for organ-on-a-chip. Here, we propose a three-dimensional (3D) microfluidic strategy for generating controllable cell gradients. In this approach, a homogeneous cell suspension is loaded into a 3D stair-shaped PDMS microchannel to generate a cell gradient within 10 min by sedimentation. We demonstrate that cell gradients of various profiles (exponential and piecewise linear) can be achieved by precisely controlling the height of each layer during the fabrication. With sequential seeding, we further demonstrate the generation of two overlapping cell gradients on the same glass substrate with pre-defined designs. The cell gradient-based QD cytotoxicity assay also demonstrated that cell behaviors and resistances were regulated by the changes in cell density. These results reveal that the proposed 3D microfluidic strategy provides a simple and versatile means for establishing controllable gradients in cell density, opening up a new avenue for reconstructing functional tissues.

Density and fluence dependence of lithium cell damage and recovery characteristics

NASA Technical Reports Server (NTRS)

Faith, T. J.

1971-01-01

Experimental results on lithium-containing solar cells point toward the lithium donor density gradient dN sub L/dw as being the crucial parameter in the prediction of cell behavior after irradiation by electrons. Recovery measurements on a large number of oxygen-rich and oxygen-lean lithium cells have confirmed that cell recovery speed is directly proportional to the value of the lithium gradient for electron fluences. Gradient measurements have also been correlated with lithium diffusion schedules. Results have shown that long diffusion times (25 h) with a paint-on source result in large cell-to-cell variations in gradient, probably due to a loss of the lithium source with time.

The effect of a longitudinal density gradient on electron plasma wake field acceleration

NASA Astrophysics Data System (ADS)

Tsiklauri, David

2016-12-01

Three-dimensional, particle-in-cell, fully electromagnetic simulations of electron plasma wake field acceleration in the blow-out regime are presented. Earlier results are extended by (i) studying the effect of a longitudinal density gradient, (ii) avoiding the use of a co-moving simulation box, (iii) inclusion of ion motion, and (iv) studying fully electromagnetic plasma wake fields. It is established that injecting driving and trailing electron bunches into a positive density gradient of 10-fold increasing density over 10 cm long lithium vapour plasma results in spatially more compact and three times larger, compared with the uniform density case, electric fields (-6.4×1010 V m-1), leading to acceleration of the trailing bunch up to 24.4 GeV (starting from an initial 20.4 GeV), with energy transfer efficiencies from the leading to trailing bunch of 75%. In the uniform density case, a -2.5×1010 V m-1 wake is created leading to acceleration of the trailing bunch up to 22.4 GeV, with energy transfer efficiencies of 65%. It is also established that injecting the electron bunches into a negative density gradient of 10-fold decreasing density over 10 cm long plasma results in spatially more spread and two and a half smaller electric fields (-1.0×1010 V m-1), leading to a weaker acceleration of the trailing bunch up to 21.4 GeV, with energy transfer efficiencies of 45%. Taking ion motions into consideration shows that in the plasma wake ion number density can increase over a few times the background value. It is also shown that transverse electromagnetic fields in a plasma wake are of the same order as the longitudinal (electrostatic) ones.

Visualisation and orbital-free parametrisation of the large-Z scaling of the kinetic energy density of atoms

NASA Astrophysics Data System (ADS)

Cancio, Antonio C.; Redd, Jeremy J.

2017-03-01

The scaling of neutral atoms to large Z, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and exchange-correlation energies. Although research focus is normally upon the scaling of integrated energies, insights can also be gained from energy densities. We visualise the scaling of the positive-definite kinetic energy density (KED) in closed-shell atoms, in comparison to invariant quantities based upon the gradient and Laplacian of the density. We notice a striking fit of the KED within the core of any atom to a gradient expansion using both the gradient and the Laplacian, appearing as an asymptotic limit around which the KED oscillates. The gradient expansion is qualitatively different from that derived from first principles for a slowly varying electron gas and is correlated with a nonzero Pauli contribution to the KED near the nucleus. We propose and explore orbital-free meta-GGA models for the kinetic energy to describe these features, with some success, but the effects of quantum oscillations in the inner shells of atoms make a complete parametrisation difficult. We discuss implications for improved orbital-free description of molecular properties.

Study of adhesion and friction properties on a nanoparticle gradient surface: transition from JKR to DMT contact mechanics.

PubMed

Ramakrishna, Shivaprakash N; Nalam, Prathima C; Clasohm, Lucy Y; Spencer, Nicholas D

2013-01-08

We have previously investigated the dependence of adhesion on nanometer-scale surface roughness by employing a roughness gradient. In this study, we correlate the obtained adhesion forces on nanometer-scale rough surfaces to their frictional properties. A roughness gradient with varying silica particle (diameter ≈ 12 nm) density was prepared, and adhesion and frictional forces were measured across the gradient surface in perfluorodecalin by means of atomic force microscopy with a polyethylene colloidal probe. Similarly to the pull-off measurements, the frictional forces initially showed a reduction with decreasing particle density and later an abrupt increase as the colloidal sphere began to touch the flat substrate beneath, at very low particle densities. The friction-load relation is found to depend on the real contact area (A(real)) between the colloid probe and the underlying particles. At high particle density, the colloidal sphere undergoes large deformations over several nanoparticles, and the contact adhesion (JKR type) dominates the frictional response. However, at low particle density (before the colloidal probe is in contact with the underlying surface), the colloidal sphere is suspended by a few particles only, resulting in local deformations of the colloid sphere, with the frictional response to the applied load being dominated by long-range, noncontact (DMT-type) interactions with the substrate beneath.

Prospective assessment of the frequency of low gradient severe aortic stenosis with preserved left ventricular ejection fraction: Critical impact of aortic flow misalignment and pressure recovery phenomenon.

PubMed

Ringle, Anne; Castel, Anne-Laure; Le Goffic, Caroline; Delelis, François; Binda, Camille; Bohbot, Yohan; Ennezat, Pierre Vladimir; Guerbaai, Raphaëlle A; Levy, Franck; Vincentelli, André; Graux, Pierre; Tribouilloy, Christophe; Maréchaux, Sylvestre

2018-02-10

The frequency of paradoxical low-gradient severe aortic stenosis (AS) varies widely across studies. The impact of misalignment of aortic flow and pressure recovery phenomenon on the frequency of low-gradient severe AS with preserved left ventricular ejection fraction (LVEF) has not been evaluated in prospective studies. To investigate prospectively the impact of aortic flow misalignment by Doppler and lack of pressure recovery phenomenon correction on the frequency of low-gradient (LG) severe aortic stenosis (AS) with preserved LVEF. Aortic jet velocities and mean pressure gradient (MPG) were obtained by interrogating all windows in 68 consecutive patients with normal LVEF and severe AS (aortic valve area [AVA] ≤1cm 2 ) on the basis of the apical imaging window alone (two-dimensional [2D] apical approach). Patients were classified as having LG or high-gradient (HG) AS according to MPG <40mmHg or ≥40mmHg, and normal flow (NF) or low flow (LF) according to stroke volume index >35mL/m 2 or ≤35mL/m 2 , on the basis of the 2D apical approach, the multiview approach (multiple windows evaluation) and AVA corrected for pressure recovery. The proportion of LG severe AS was 57% using the 2D apical approach alone. After the multiview approach and correction for pressure recovery, the proportion of LG severe AS decreased from 57% to 13% (LF-LG severe AS decreased from 23% to 3%; NF-LG severe AS decreased from 34% to 10%). As a result, 25% of patients were reclassified as having HG severe AS (AVA ≤1cm 2 and MPG ≥40mmHg) and 19% as having moderate AS. Hence, 77% of patients initially diagnosed with LG severe AS did not have "true" LG severe AS when the multiview approach and the pressure recovery phenomenon correction were used. Aortic flow misevaluation, resulting from lack of use of multiple windows evaluation and pressure recovery phenomenon correction, accounts for a large proportion of incorrectly graded AS and considerable overestimation of the frequency of LG severe AS with preserved LVEF. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Material and Optical Densities

ERIC Educational Resources Information Center

Gluck, Paul

2007-01-01

The bending of a laser beam in a medium with a density and refractive index gradient in the same direction has been described previously. When a transparent container is half filled with a salt or sugar solution and an equal amount of water is floated on top of it, then diffusion will create a concentration gradient from top to bottom. A laser…

Particle Size Effects on CL-20 Initiation and Detonation

NASA Astrophysics Data System (ADS)

Valancius, Cole; Bainbridge, Joe; Love, Cody; Richardson, Duane

2017-06-01

Particle size or specific surface area effects on explosives has been of interest to the explosives community for both application and modeling of initiation and detonation. Different particles sizes of CL-20 were used in detonator experiments to determine the effects of particle size on initiation, run-up to steady state detonation, and steady state detonation. Historical tests have demonstrated a direct relationship between particle size and initiation. However, historical tests inadvertently employed density gradients, making it difficult to discern the effects of particle size from the effects of density. Density gradients were removed from these tests using a larger diameter, shorter charge column, allowing for similar loading across different particle sizes. Without the density gradient, the effects of particle size on initiation and detonation are easier to determine. The results of which contrast with historical results, showing particle size does not directly affect initiation threshold.

Possible influence of the Kuramoto length in a photo-catalytic water splitting reaction revealed by Poisson-Nernst-Planck equations involving ionization in a weak electrolyte

NASA Astrophysics Data System (ADS)

Suzuki, Yohichi; Seki, Kazuhiko

2018-03-01

We studied ion concentration profiles and the charge density gradient caused by electrode reactions in weak electrolytes by using the Poisson-Nernst-Planck equations without assuming charge neutrality. In weak electrolytes, only a small fraction of molecules is ionized in bulk. Ion concentration profiles depend on not only ion transport but also the ionization of molecules. We considered the ionization of molecules and ion association in weak electrolytes and obtained analytical expressions for ion densities, electrostatic potential profiles, and ion currents. We found the case that the total ion density gradient was given by the Kuramoto length which characterized the distance over which an ion diffuses before association. The charge density gradient is characterized by the Debye length for 1:1 weak electrolytes. We discuss the role of these length scales for efficient water splitting reactions using photo-electrocatalytic electrodes.

The effect of metal density in thoracic adolescent idiopathic scoliosis.

PubMed

Rushton, Paul R P; Elmalky, Mahmoud; Tikoo, Agnivesh; Basu, Saumyajit; Cole, Ashley A; Grevitt, Michael P

2016-10-01

Determine impact of metal density on curve correction and costs in thoracic adolescent idiopathic scoliosis (AIS). Ascertain if increased metal density is required for larger or stiffer curves. Multicentre retrospective case series of patients with Lenke 1-2 AIS treated with single-stage posterior only surgery using a standardized surgical technique; constructs using >80 % screws with variable metal density. All cases had >2-year follow up. Outcomes measures included coronal and sagittal radiographic outcomes, metal density (number of instrumented pedicles vs total available), fusion length and cost. 106 cases included 94 female. 78 Lenke 1. Mean age 14 years (9-26). Mean main thoracic (MT) Cobb angle 63° corrected to 22° (66 %). No significant correlations were present between metal density and: (a) coronal curve correction rates of the MT (r = 0.13, p = 0.19); (b) lumbar curve frontal correction (r = -0.15, p = 0.12); (c) correction index in MT curve (r = -0.10, p = 0.32); and (d) correction index in lumbar curve (r = 0.11, p = 0.28). Metal density was not correlated with change in thoracic kyphosis (r = 0.22, p = 0.04) or lumbosacral lordosis (r = 0.27, p = 0.01). Longer fusions were associated with greater loss of thoracic kyphosis (r = -0.31, p = 0.003). Groups differing by preoperative curve size and stiffness had comparable corrections with similar metal density. The pedicle screw cost represented 21-29 % of overall cost of inpatient treatment depending on metal density. Metal density affects cost but not the coronal and sagittal correction of thoracic AIS. Neither larger nor stiffer curves necessitate high metal density.

Investigation of Photographic Image Quality Estimators

DTIC Science & Technology

1980-04-01

WORDS (Conltnu* wi r« y «f •• »iä* ll n«c»*aarr «M läm’lly by ftloc* nuwWo Resolving Power Acutance SENTINEL SIGMA Math Model Modulation Transfer...Bibeman (1973) describes acutance as being "expressed in terms of the mean square of the gradient of . . . density (in a photographic image) with...the density difference AD. for each interval from the (smoothed) microdensitometer trace (calibrated in density units). 4. Compute the gradient -77

Partial fourier and parallel MR image reconstruction with integrated gradient nonlinearity correction.

PubMed

Tao, Shengzhen; Trzasko, Joshua D; Shu, Yunhong; Weavers, Paul T; Huston, John; Gray, Erin M; Bernstein, Matt A

2016-06-01

To describe how integrated gradient nonlinearity (GNL) correction can be used within noniterative partial Fourier (homodyne) and parallel (SENSE and GRAPPA) MR image reconstruction strategies, and demonstrate that performing GNL correction during, rather than after, these routines mitigates the image blurring and resolution loss caused by postreconstruction image domain based GNL correction. Starting from partial Fourier and parallel magnetic resonance imaging signal models that explicitly account for GNL, noniterative image reconstruction strategies for each accelerated acquisition technique are derived under the same core mathematical assumptions as their standard counterparts. A series of phantom and in vivo experiments on retrospectively undersampled data were performed to investigate the spatial resolution benefit of integrated GNL correction over conventional postreconstruction correction. Phantom and in vivo results demonstrate that the integrated GNL correction reduces the image blurring introduced by the conventional GNL correction, while still correcting GNL-induced coarse-scale geometrical distortion. Images generated from undersampled data using the proposed integrated GNL strategies offer superior depiction of fine image detail, for example, phantom resolution inserts and anatomical tissue boundaries. Noniterative partial Fourier and parallel imaging reconstruction methods with integrated GNL correction reduce the resolution loss that occurs during conventional postreconstruction GNL correction while preserving the computational efficiency of standard reconstruction techniques. Magn Reson Med 75:2534-2544, 2016. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Nonlocal gradient corrections to the exchange free energy of an inhomogeneous many-fermion system at finite temperature

NASA Astrophysics Data System (ADS)

Geldart, D. J. W.; Dunlap, E.; Glasser, M. L.; Shegelski, Mark R. A.

1993-10-01

A general exact result is derived for the coefficient B x( n; T) which determines the first gradient correction to the leading exchange contribution to the free energy at finite temperature of a weakly inhomogeneous extended many fermion system having arbitrary two-body interactions. Explicit analytical results are given in the case of bare Coulomb interactions, and the case of statically screened Coulomb interactions is studied numerically. It is shown that nonanalytical structure leads to different limiting values of B x( n; T) when the inverse screening length and the temperature are both small. Some implications for physical many-electron systems are discussed, including the reasons for discrepancies between the first principles and semiempirical gradient coefficients for atomic exchange energies.

Publisher Correction: A cdk1 gradient guides surface contraction waves in oocytes.

PubMed

Bischof, Johanna; Brand, Christoph A; Somogyi, Kálmán; Májer, Imre; Thome, Sarah; Mori, Masashi; Schwarz, Ulrich S; Lénárt, Péter

2018-01-10

A Supplementary Information file from a different paper was inadvertently published with the original version of this Article. This file was replaced with the correct Supplementary Information file on 24 October 2017.

Spatial analysis of temperature (BHT/DST) data and consequences for heat-flow determination in sedimentary basins

USGS Publications Warehouse

Forster, A.; Merriam, D.F.; Davis, J.C.

1997-01-01

Large numbers of bottom-hole temperatures (BHTs) and temperatures measured during drill-stem tests (DSTs) are available in areas explored for hydrocarbons, but their usefulness for estimating geothermal gradients and heat-flow density is limited. We investigated a large data set of BHT and DST measurements taken in boreholes in the American Midcontinent, a geologically uniform stable cratonic area, and propose an empirical correction for BHTs based on relationships between BHTs, DSTs, and thermal logs. This empirical correction is compared with similar approaches determined for other areas. The data were analyzed by multivariate statistics prior to the BHT correction to identify anomalous measurements and quantify external influences. Spatial patterns in temperature measurements for major stratigraphic units outline relations to regional structure. Comparision of temperature and structure trend-surface residuals reveals a relationship between temperature highs and local structure highs. The anticlines, developed by continuous but intermittent movement of basement fault blocks in the Late Paleozoic, are subtle features having closures of 10-30 m and contain relatively small hydrocarbon reservoirs. The temperature anomalies of the order of 5-7 ??C may reflect fluids moving upward along fractures and faults, rather than changes in thermal conductivity resulting from different pore fluids. ?? Springer-Verlag 1997.

Spatial analysis of temperature (BHT/DST) data and consequences for heat-flow determination in sedimentary basins

USGS Publications Warehouse

Forster, A.; Merriam, D.F.; Davis, J.C.

1997-01-01

Large numbers of bottom-hole temperatures (BHTs) and temperatures measured during drill-stem tests (DSTs) are available in areas explored for hydrocarbons, but their usefulness for estimating geothermal gradients and heat-flow density is limited. We investigated a large data set of BHT and DST measurements taken in boreholes in the American Midcontinent, a geologically uniform stable cratonic area, and propose an empirical correction for BHTs based on relationships between BHTs, DSTs, and thermal logs. This empirical correction is compared with similar approaches determined for other areas. The data were analyzed by multivariate statistics prior to the BHT correction to identify anomalous measurements and quantify external influences. Spatial patterns in temperature measurements for major stratigraphic units outline relations to regional structure. Comparision of temperature and structure trend-surface residuals reveals a relationship between temperature highs and local structure highs. The anticlines, developed by continuous but intermittent movement of basement fault blocks in the Late Paleozoic, are subtle features having closures of 10-30 m and contain relatively small hydrocarbon reservoirs. The temperature anomalies of the order of 5-7??C may reflect fluids moving upward along fractures and faults, rather than changes in thermal conductivity resulting from different pore fluids.

On the derivation of empirical limits on the helium abundance in coronal holes below 1.5 solar radius

NASA Technical Reports Server (NTRS)

Habbal, Shadia Rifai; Esser, Ruth

1994-01-01

We present a simple technique describing how limits on the helium abundance, alpha, defined as the ratio of helium to proton number density, can be inferred from measurements of the electron density and temperature below 1.5 solar radius. As an illustration, we apply this technique to two different data sets: emission-line intensities in the extreme ultraviolet (EUV) and white-light observations, both measured in polar coronal holes. For the EUV data, the temperature gradient is derived from line intensity ratios, and the density gradient is replaced by the gradient of the line intensity. The lower limit on alpha derived from these data is 0.2-0.3 at 1 solar radius and drops very sharply to interplanetary values of a few percent below 1.06 solar radius. The white-light observations yield density gradients in the inner corona beyond 1.25 solar radius but do not have corresponding temperature gradients. In this case we consider an isothermal atmosphere, and derive an upper limit of 0.2 for alpha. These examples are used to illustrate how this technique could be applicable to the more extensive data to be obtained with the upcoming SOHO mission. Although only ranges on alpha can be derived, the application of the technique to data currently available merely points to the fact that alpha can be significantly large in the inner corona.

Purification of Piscirickettsia salmonis and partial characterisation of antigens

USGS Publications Warehouse

Barnes, M.N.; Landolt, M.L.; Powell, D.B.; Winton, J.R.

1998-01-01

Piscirickettsia salmonis is the etiological agent of salmonid rickettsial septicemia, an economically significant disease affecting the salmon aquaculture industry. As with other rickettsial pathogens, antigenic analysis of P. salmonis has been limited by the inherent difficulties of purifying an intracellular organism away from host cell material. In this report, we describe the use of diatrizoate meglumine and diatrizoate sodium (DMDS) density gradient centrifugation to purify P. salmonis grown in chinook salmon embryo (CHSE-214) cells. Plaque assay titers and total protein assays confirmed that viable P. salmonis was consistently concentrated in a visible band within the DMDS density gradient at a density of 1.15 to 1.16 g ml-1. Recovery of purified, viable organisms from DMDS density gradients varied from 0.6 to 3%. Preparations of uninfected CHSE-214 cells, CHSE-214 cells infected with P. salmonis, and gradient-purified P. salmonis were compared using sodium dodecyl sulfate polyacrylamide gel electrophoresis to assess the degree of purification and to identify P. salmonis-specific proteins. Although gradient-purified P. salmonis preparations were not completely free of host cell material, 8 bacterial proteins were identified. Polyclonal rabbit antiserum was used in an immunoblot of proteins from purified P. salmonis to identify 3 major and 5 minor antigens. The major antigens of 56, 30 and 20 kDa were potential candidates for experimental vaccines and development of novel diagnostic assays.

The influence of double-diffusive processes on the melting of ice in the Arctic Ocean: laboratory analogue experiments and their interpretation

NASA Astrophysics Data System (ADS)

Turner, J. S.; Veronis, G.

2004-03-01

This study has been motivated by two oceanographic observations: an increased rate of melting of sea ice in the Arctic Ocean, and the advance of an anomalously warm tongue of Atlantic water across the Arctic below the halocline over the last few decades. A series of laboratory experiments has been carried out in order to explore the physical principles underlying these phenomena, and the possibility that the extra heating at depth is responsible for the enhanced melting rate. A tank was filled with salt solution having various constant vertical density gradients. A block of ice one third of the length of the tank was floated on the surface at one end, and the rest of the surface and the walls of the tank were insulated. When no extra heat was supplied the melting rate (loss of weight of the ice in 1 h) systematically decreased as the stratification was changed from homogeneous fluid to increasingly large density gradients, while keeping the salinity of the solution in contact with the ice constant. An analogue of the intruding Atlantic water was produced by heating the lower portion of the vertical end wall at the end of the tank opposite to the ice end, keeping its temperature constant, and using the same range of salinity gradients as in the unheated experiments. Again the melting rate decreased as the density gradient was increased, but for low gradients it was larger than that in the unheated experiments. Above a certain intermediate gradient there was no significant difference in melting rate between the unheated and heated runs. The melting data were supplemented by photographs and vertical temperature and salinity profiles. The upward transfer of heat from the body of the fluid to melt the ice was clearly double-diffusive: overturning layers, separated by 'diffusive' interfaces, were visible on shadowgraphs, and the thickness of the layers decreased as the density gradient increased. The mean thickness of the layers through the depth of the tank also systematically decreased as the density gradient increased. With weak gradients an extra heat flux to the ice came from the intruding heated layer, but at large gradients this tongue of warm water at depth did not add to the flux near the surface. Though they were obtained in a simple, arbitrary and fixed geometry, we believe that the results of these experiments can be used as the basis for a better physical understanding of the melting rates of ice in the Arctic under various conditions.

Evaluation of corrective reconstruction methods using a 3D cardiac-torso phantom and bull's-eye plots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, X.D.; Tsui, B.M.W.; Gregoriou, G.K.

The goal of the investigation was to study the effectiveness of the corrective reconstruction methods in cardiac SPECT using a realistic phantom and to qualitatively and quantitatively evaluate the reconstructed images using bull's-eye plots. A 3D mathematical phantom which realistically models the anatomical structures of the cardiac-torso region of patients was used. The phantom allows simulation of both the attenuation distribution and the uptake of radiopharmaceuticals in different organs. Also, the phantom can be easily modified to simulate different genders and variations in patient anatomy. Two-dimensional projection data were generated from the phantom and included the effects of attenuation andmore » detector response blurring. The reconstruction methods used in the study included the conventional filtered backprojection (FBP) with no attenuation compensation, and the first-order Chang algorithm, an iterative filtered backprojection algorithm (IFBP), the weighted least square conjugate gradient algorithm and the ML-EM algorithm with non-uniform attenuation compensation. The transaxial reconstructed images were rearranged into short-axis slices from which bull's-eye plots of the count density distribution in the myocardium were generated.« less

An Experiment Using Sucrose Density Gradients in the Undergraduate Biochemistry Laboratory.

ERIC Educational Resources Information Center

Turchi, Sandra L.; Weiss, Monica

1988-01-01

Describes an experiment to be performed in an undergraduate biochemistry laboratory that is based on a gradient centrifugation system employing a simple bench top centrifuge, a freezer, and frozen surcose gradient solution to separate macromolecules and subcellular components. (CW)

Avifaunal responses to fire in southwestern montane forests along a burn severity gradient

USGS Publications Warehouse

Kotliar, N.B.; Kennedy, P.L.; Ferree, K.

2007-01-01

The effects of burn severity on avian communities are poorly understood, yet this information is crucial to fire management programs. To quantify avian response patterns along a burn severity gradient, we sampled 49 random plots (2001-2002) at the 17 351-ha Cerro Grande Fire (2000) in New Mexico, USA. Additionally, pre-fire avian surveys (1986-1988, 1990) created a unique opportunity to quantify avifaunal changes in 13 pre-fire transects (resampled in 2002) and to compare two designs for analyzing the effects of unplanned disturbances: after-only analysis and before-after comparisons. Distance analysis was used to calculate densities. We analyzed after-only densities for 21 species using gradient analysis, which detected a broad range of responses to increasing burn severity: (I) large significant declines, (II) weak, but significant declines, (III) no significant density changes, (IV) peak densities in low- or moderate-severity patches, (V) weak, but significant increases, and (VI) large significant increases. Overall, 71% of the species included in the after-only gradient analysis exhibited either positive or neutral density responses to fire effects across all or portions of the severity gradient (responses III-VI). We used pre/post pairs analysis to quantify density changes for 15 species using before-after comparisons; spatiotemporal variation in densities was large and confounded fire effects for most species. Only four species demonstrated significant effects of burn severity, and their densities were all higher in burned compared to unburned forests. Pre- and post-fire community similarity was high except in high-severity areas. Species richness was similar pre- and post-fire across all burn severities. Thus, ecosystem restoration programs based on the assumption that recent severe fires in Southwestern ponderosa pine forests have overriding negative ecological effects are not supported by our study of post-fire avian communities. This study illustrates the importance of quantifying burn severity and controlling confounding sources of spatiotemporal variation in studies of fire effects. After-only gradient analysis can be an efficient tool for quantifying fire effects. This analysis can also augment historical data sets that have small samples sizes coupled with high non-process variation, which limits the power of before-after comparisons. ?? 2007 by the Ecological Society of America.

Layer structure of the Venus daytime ionosphere from Venera-15,-16 radio occultation

NASA Astrophysics Data System (ADS)

Gavrik, Anatoly

Up to now more than five hundred radio occultation experiments had been carried out by different missions to research physical properties of the Venus ionosphere. The purpose of this report is to show new properties of the Venus daytime ionosphere reanalyzing Venera-15,-16 dual-frequency occultation data. The high coherence and stability of radio signals of Venera- 15,-16 at wave lengths 32 cm and 8 cm, along with the fact, that the refractive amplification at 32 cm in the ionosphere exceeds by factor 6 the refractive amplification at 13 cm used by others researches, have allowed to perform analysis of radiophysical parameters in the Venus ionosphere more accurate. Progress in the radiovision theory and up-to-date digital processing techniques have provided an opportunity to discover unknown layered structure of the Venus daytime ionosphere. We offer the new technique of the data analysis that allows us to separate influence of noise, ionosphere and atmosphere on the radio occultation results. We point out that significant gradient variations in the vertical distribution of the electron density are observed in the region of maximum electron density of the daytime ionosphere at altitudes of 150-175 km. That testifies layered structure of this part of the Venus ionosphere. The results of data analysis reveal the regular existence of the ionospheric layers in the bottom daytime ionosphere at altitudes from 80 up to 115 km. The bottom border of the ionosphere part can vary in the range of 80-100 km, and gradients of the electron density show strong variability. We detect the wave structure in the top atmosphere and in the bottom ionosphere at altitudes from 60 up to 115 km as well. It is difficult to obtain correct electron density in the region, where we have detected the new ionospheric layers. Relative errors of the electron density are greater than 100% at altitudes between 80 and 120 km. The bottom part of the ionosphere is more variable, than overlying area of the main maximum of the daytime ionosphere. It is difficult to explain such layered structures of the Venus daytime ionosphere by means of existing model of the photochemical equilibrium.

The effects of density gradients on the convective amplification of upper hybrid waves in the magnetosphere

NASA Technical Reports Server (NTRS)

Engel, J.; Kennel, C.

1985-01-01

Intense (at least 10 mV/m) electrostatic plasma waves have been detected near the upper hybrid frequency between + or -50 deg MLAT during recent GEOS-1 crossings. Wave growth rate and convective amplification calculations were carried out in order to explain the occurrence of intense upper hybrid (IUH) events over such a wide range of latitudes. The effects of wave refractions were taken into account in the convective amplification calculations. Specific results are presented for the upper hybrid wave growth of an IUH event occurring at 10 deg MLAT. It is shown that a density gradient may be necessary to explain the observed amplification at 10 deg MLAT. At the equator, however, the long scale length of the magnetic field gradient enables large amplitudes to be attained without a density gradient. The results of a UH ray tracing analysis are discussed within the framework of current theories concerning magnetospheric continuum radiation.

Kuroshio Graduate Student Support

DTIC Science & Technology

2018-06-06

875 North Randolph Street Arlington, VA 22203-1995 11. SPONSOR/MONITOR’S REPORT NUMBER(S) 12. DISTRIBUTION / AVAILABILITY ...strong horizontal density gradients (e.g., midlatitude subtropical gyres), with a small fraction occurring in regions of deep mixed layers (e.g., high ...Society homogenous in the presence of sharp horizontal density contrasts (e.g., Fig. 1a). These sharp gradients provide a source of available

Separation of Bacteria, Protozoa and Carbon Nanotubes by Density Gradient Centrifugation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mortimer, Monika; Petersen, Elijah; Buchholz, Bruce

Sustainable production and use of carbon nanotube (CNT)-enabled materials require efficient assessment of CNT environmental hazards, including the potential for CNT bioaccumulation and biomagnification in environmental receptors. Microbes, as abundant organisms responsible for nutrient cycling in soil and water, are important ecological receptors for studying the effects of CNTs. Quantification of CNT association with microbial cells requires efficient separation of CNT-associated cells from individually dispersed CNTs and CNT agglomerates. Here in this paper, we designed, optimized, and demonstrated procedures for separating bacteria (Pseudomonas aeruginosa) from unbound multiwall carbon nanotubes (MWCNTs) and MWCNT agglomerates using sucrose density gradient centrifugation. We demonstratemore » separation of protozoa (Tetrahymena thermophila) from MWCNTs, bacterial agglomerates, and protozoan fecal pellets by centrifugation in an iodixanol solution. The presence of MWCNTs in the density gradients after centrifugation was determined by quantification of 14C-labeled MWCNTs; the recovery of microbes from the density gradient media was confirmed by optical microscopy. Protozoan intracellular contents of MWCNTs and of bacteria were also unaffected by the designed separation process. Lastly, the optimized methods contribute to improved efficiency and accuracy in quantifying MWCNT association with bacteria and MWCNT accumulation in protozoan cells, thus supporting improved assessment of CNT bioaccumulation.« less

Separation of Bacteria, Protozoa and Carbon Nanotubes by Density Gradient Centrifugation

DOE PAGES

Mortimer, Monika; Petersen, Elijah; Buchholz, Bruce; ...

2016-10-12

Sustainable production and use of carbon nanotube (CNT)-enabled materials require efficient assessment of CNT environmental hazards, including the potential for CNT bioaccumulation and biomagnification in environmental receptors. Microbes, as abundant organisms responsible for nutrient cycling in soil and water, are important ecological receptors for studying the effects of CNTs. Quantification of CNT association with microbial cells requires efficient separation of CNT-associated cells from individually dispersed CNTs and CNT agglomerates. Here in this paper, we designed, optimized, and demonstrated procedures for separating bacteria (Pseudomonas aeruginosa) from unbound multiwall carbon nanotubes (MWCNTs) and MWCNT agglomerates using sucrose density gradient centrifugation. We demonstratemore » separation of protozoa (Tetrahymena thermophila) from MWCNTs, bacterial agglomerates, and protozoan fecal pellets by centrifugation in an iodixanol solution. The presence of MWCNTs in the density gradients after centrifugation was determined by quantification of 14C-labeled MWCNTs; the recovery of microbes from the density gradient media was confirmed by optical microscopy. Protozoan intracellular contents of MWCNTs and of bacteria were also unaffected by the designed separation process. Lastly, the optimized methods contribute to improved efficiency and accuracy in quantifying MWCNT association with bacteria and MWCNT accumulation in protozoan cells, thus supporting improved assessment of CNT bioaccumulation.« less

Pulsed field gradients in simulations of one- and two-dimensional NMR spectra.

PubMed

Meresi, G H; Cuperlovic, M; Palke, W E; Gerig, J T

1999-03-01

A method for the inclusion of the effects of z-axis pulsed field gradients in computer simulations of an arbitrary pulsed NMR experiment with spin (1/2) nuclei is described. Recognizing that the phase acquired by a coherence following the application of a z-axis pulsed field gradient bears a fixed relation to its order and the spatial position of the spins in the sample tube, the sample is regarded as a collection of volume elements, each phase-encoded by a characteristic, spatially dependent precession frequency. The evolution of the sample's density matrix is thus obtained by computing the evolution of the density matrix for each volume element. Following the last gradient pulse, these density matrices are combined to form a composite density matrix which evolves through the rest of the experiment to yield the observable signal. This approach is implemented in a program which includes capabilities for rigorous inclusion of spin relaxation by dipole-dipole, chemical shift anisotropy, and random field mechanisms, plus the effects of arbitrary RF fields. Mathematical procedures for accelerating these calculations are described. The approach is illustrated by simulations of representative one- and two-dimensional NMR experiments. Copyright 1999 Academic Press.

SDSS-IV MaNGA: environmental dependence of stellar age and metallicity gradients in nearby galaxies

NASA Astrophysics Data System (ADS)

Zheng, Zheng; Wang, Huiyuan; Ge, Junqiang; Mao, Shude; Li, Cheng; Li, Ran; Mo, Houjun; Goddard, Daniel; Bundy, Kevin; Li, Hongyu; Nair, Preethi; Lin, Lihwai; Long, R. J.; Riffel, Rogério; Thomas, Daniel; Masters, Karen; Bizyaev, Dmitry; Brownstein, Joel R.; Zhang, Kai; Law, David R.; Drory, Niv; Roman Lopes, Alexandre; Malanushenko, Olena

2017-03-01

We present a study on the stellar age and metallicity distributions for 1105 galaxies using the STARLIGHT software on MaNGA (Mapping Nearby Galaxies at APO) integral field spectra. We derive age and metallicity gradients by fitting straight lines to the radial profiles, and explore their correlations with total stellar mass M*, NUV - r colour and environments, as identified by both the large-scale structure (LSS) type and the local density. We find that the mean age and metallicity gradients are close to zero but slightly negative, which is consistent with the inside-out formation scenario. Within our sample, we find that both the age and metallicity gradients show weak or no correlation with either the LSS type or local density environment. In addition, we also study the environmental dependence of age and metallicity values at the effective radii. The age and metallicity values are highly correlated with M* and NUV - r and are also dependent on LSS type as well as local density. Low-mass galaxies tend to be younger and have lower metallicity in low-density environments while high-mass galaxies are less affected by environment.

Protamine ratio and the level of histone retention in sperm selected from a density gradient preparation.

PubMed

Hammoud, S; Liu, L; Carrell, D T

2009-04-01

Fertile males express two forms of sperm nuclear proteins, protamine 1 (P1) and protamine 2 (P2), in roughly equal quantities, whereas some infertile men have been shown to have a reduction in protamine content and an increase in the level of histones retained in mature sperm. In this study, we assessed histone and protamine levels in spermatozoa isolated from different layers of a density gradient centrifugation column to evaluate the nuclear protein content of the sperm population selected. Protamine levels were measured using acid gel electrophoresis and immunofluorescence, and the percentage of cells retaining histones was evaluated using aniline staining and immunofluorescence. Our data suggests that there is an inverse correlation between P1/P2 ratio and the level of histone expression in the different layers of the density gradient. Paradoxically, the 90% layer had a lower P1/P2 ratio, which corresponded with an increase in histone expression. It is concluded that although the sperm population selected in the 90% layer of the density gradient columns had a lower P1/P2 ratio, it was yet similar to the P1/P2 ratio observed in previously screened fertile donors.

Separation of Bacteria, Protozoa and Carbon Nanotubes by Density Gradient Centrifugation

PubMed Central

Mortimer, Monika; Petersen, Elijah J.; Buchholz, Bruce A.; Holden, Patricia A.

2016-01-01

Sustainable production and use of carbon nanotube (CNT)-enabled materials require efficient assessment of CNT environmental hazards, including the potential for CNT bioaccumulation and biomagnification in environmental receptors. Microbes, as abundant organisms responsible for nutrient cycling in soil and water, are important ecological receptors for studying the effects of CNTs. Quantification of CNT association with microbial cells requires efficient separation of CNT-associated cells from individually dispersed CNTs and CNT agglomerates. Here, we designed, optimized, and demonstrated procedures for separating bacteria (Pseudomonas aeruginosa) from unbound multiwall carbon nanotubes (MWCNTs) and MWCNT agglomerates using sucrose density gradient centrifugation. We demonstrate separation of protozoa (Tetrahymena thermophila) from MWCNTs, bacterial agglomerates, and protozoan fecal pellets by centrifugation in an iodixanol solution. The presence of MWCNTs in the density gradients after centrifugation was determined by quantification of 14C-labeled MWCNTs; the recovery of microbes from the density gradient media was confirmed by optical microscopy. Protozoan intracellular contents of MWCNTs and of bacteria were also unaffected by the designed separation process. The optimized methods contribute to improved efficiency and accuracy in quantifying MWCNT association with bacteria and MWCNT accumulation in protozoan cells, thus supporting improved assessment of CNT bioaccumulation. PMID:27917301

Ab-initio calculation of EuO doped with 5% of (Ti, V, Cr and Fe): GGA and SIC approximation

NASA Astrophysics Data System (ADS)

Rouchdi, M.; Salmani, E.; Bekkioui, N.; Ez-Zahraouy, H.; Hassanain, N.; Benyoussef, A.; Mzerd, A.

2017-12-01

In this research, a simple theoretical method is proposed to investigate the electronic, magnetic and optical properties of Europium oxide (EuO) doped with 5% of (Ti, V, Cr and Fe). For a basic understanding of these properties, we employed Density-Functional Theory (DFT) based calculations with the Korringa-Kohn-Rostoker code (KKR) combined with the Coherent Potential Approximation (CPA). Also we investigated the half-metallic ferromagnetic behavior of EuO doped with 5% of (Ti, V, Cr and Fe) within the self-interaction-corrected Generalized Gradient Approximation (GGA-SIC). Our calculated results revealed that the Eu0.95TM0.05O is ferromagnetic with a high transition temperature. Moreover, the optical absorption spectra revealed that the half metallicity has been also predicted.

Quadratic response functions in the relativistic four-component Kohn-Sham approximation

NASA Astrophysics Data System (ADS)

Henriksson, Johan; Saue, Trond; Norman, Patrick

2008-01-01

A formulation and implementation of the quadratic response function in the adiabatic four-component Kohn-Sham approximation is presented. The noninteracting reference state is time-reversal symmetric and formed from Kramers pair spinors, and the energy density is gradient corrected. Example calculations are presented for the optical properties of disubstituted halobenzenes in their meta and ortho conformations. It is demonstrated that correlation and relativistic effects are not additive, and it is shown that relativity alone reduces the μβ¯-response signal by 62% and 75% for meta- and ortho-bromobenzene, respectively, and enhances the same response by 17% and 21% for meta- and ortho-iodobenzene, respectively. Of the employed functionals, CAM-B3LYP shows the best performance and gives hyperpolarizabilities β distinctly different from B3LYP.

Evaluation of a vortex-based subgrid stress model using DNS databases

NASA Technical Reports Server (NTRS)

Misra, Ashish; Lund, Thomas S.

1996-01-01

The performance of a SubGrid Stress (SGS) model for Large-Eddy Simulation (LES) developed by Misra k Pullin (1996) is studied for forced and decaying isotropic turbulence on a 32(exp 3) grid. The physical viability of the model assumptions are tested using DNS databases. The results from LES of forced turbulence at Taylor Reynolds number R(sub (lambda)) approximately equals 90 are compared with filtered DNS fields. Probability density functions (pdfs) of the subgrid energy transfer, total dissipation, and the stretch of the subgrid vorticity by the resolved velocity-gradient tensor show reasonable agreement with the DNS data. The model is also tested in LES of decaying isotropic turbulence where it correctly predicts the decay rate and energy spectra measured by Comte-Bellot & Corrsin (1971).

Correction of Gradient Nonlinearity Bias in Quantitative Diffusion Parameters of Renal Tissue with Intra Voxel Incoherent Motion.

PubMed

Malyarenko, Dariya I; Pang, Yuxi; Senegas, Julien; Ivancevic, Marko K; Ross, Brian D; Chenevert, Thomas L

2015-12-01

Spatially non-uniform diffusion weighting bias due to gradient nonlinearity (GNL) causes substantial errors in apparent diffusion coefficient (ADC) maps for anatomical regions imaged distant from magnet isocenter. Our previously-described approach allowed effective removal of spatial ADC bias from three orthogonal DWI measurements for mono-exponential media of arbitrary anisotropy. The present work evaluates correction feasibility and performance for quantitative diffusion parameters of the two-component IVIM model for well-perfused and nearly isotropic renal tissue. Sagittal kidney DWI scans of a volunteer were performed on a clinical 3T MRI scanner near isocenter and offset superiorly. Spatially non-uniform diffusion weighting due to GNL resulted both in shift and broadening of perfusion-suppressed ADC histograms for off-center DWI relative to unbiased measurements close to isocenter. Direction-average DW-bias correctors were computed based on the known gradient design provided by vendor. The computed bias maps were empirically confirmed by coronal DWI measurements for an isotropic gel-flood phantom. Both phantom and renal tissue ADC bias for off-center measurements was effectively removed by applying pre-computed 3D correction maps. Comparable ADC accuracy was achieved for corrections of both b -maps and DWI intensities in presence of IVIM perfusion. No significant bias impact was observed for IVIM perfusion fraction.

Correction of Gradient Nonlinearity Bias in Quantitative Diffusion Parameters of Renal Tissue with Intra Voxel Incoherent Motion

PubMed Central

Malyarenko, Dariya I.; Pang, Yuxi; Senegas, Julien; Ivancevic, Marko K.; Ross, Brian D.; Chenevert, Thomas L.

2015-01-01

Spatially non-uniform diffusion weighting bias due to gradient nonlinearity (GNL) causes substantial errors in apparent diffusion coefficient (ADC) maps for anatomical regions imaged distant from magnet isocenter. Our previously-described approach allowed effective removal of spatial ADC bias from three orthogonal DWI measurements for mono-exponential media of arbitrary anisotropy. The present work evaluates correction feasibility and performance for quantitative diffusion parameters of the two-component IVIM model for well-perfused and nearly isotropic renal tissue. Sagittal kidney DWI scans of a volunteer were performed on a clinical 3T MRI scanner near isocenter and offset superiorly. Spatially non-uniform diffusion weighting due to GNL resulted both in shift and broadening of perfusion-suppressed ADC histograms for off-center DWI relative to unbiased measurements close to isocenter. Direction-average DW-bias correctors were computed based on the known gradient design provided by vendor. The computed bias maps were empirically confirmed by coronal DWI measurements for an isotropic gel-flood phantom. Both phantom and renal tissue ADC bias for off-center measurements was effectively removed by applying pre-computed 3D correction maps. Comparable ADC accuracy was achieved for corrections of both b-maps and DWI intensities in presence of IVIM perfusion. No significant bias impact was observed for IVIM perfusion fraction. PMID:26811845

Diffusion of Conserved Charges in Relativistic Heavy Ion Collisions

NASA Astrophysics Data System (ADS)

Greif, Moritz; Fotakis, Jan. A.; Denicol, Gabriel S.; Greiner, Carsten

2018-06-01

We demonstrate that the diffusion currents do not depend only on gradients of their corresponding charge density, but that the different diffusion charge currents are coupled. This happens in such a way that it is possible for density gradients of a given charge to generate dissipative currents of another charge. Within this scheme, the charge diffusion coefficient is best viewed as a matrix, in which the diagonal terms correspond to the usual charge diffusion coefficients, while the off-diagonal terms describe the coupling between the different currents. In this Letter, we calculate for the first time the complete diffusion matrix for hot and dense nuclear matter, including baryon, electric, and strangeness charges. We find that the baryon diffusion current is strongly affected by baryon charge gradients but also by its coupling to gradients in strangeness. The electric charge diffusion current is found to be strongly affected by electric and strangeness gradients, whereas strangeness currents depend mostly on strange and baryon gradients.

Experimental testing of four correction algorithms for the forward scattering spectrometer probe

NASA Technical Reports Server (NTRS)

Hovenac, Edward A.; Oldenburg, John R.; Lock, James A.

1992-01-01

Three number density correction algorithms and one size distribution correction algorithm for the Forward Scattering Spectrometer Probe (FSSP) were compared with data taken by the Phase Doppler Particle Analyzer (PDPA) and an optical number density measuring instrument (NDMI). Of the three number density correction algorithms, the one that compared best to the PDPA and NDMI data was the algorithm developed by Baumgardner, Strapp, and Dye (1985). The algorithm that corrects sizing errors in the FSSP that was developed by Lock and Hovenac (1989) was shown to be within 25 percent of the Phase Doppler measurements at number densities as high as 3000/cc.

Preparation of an Arg-Glu-Asp-Val Peptide Density Gradient on Hyaluronic Acid-Coated Poly(ε-caprolactone) Film and Its Influence on the Selective Adhesion and Directional Migration of Endothelial Cells.

PubMed

Yu, Shan; Gao, Ying; Mei, Xu; Ren, Tanchen; Liang, Su; Mao, Zhengwei; Gao, Changyou

2016-11-02

Selective adhesion and migration of endothelial cells (ECs) over smooth muscle cells (SMCs) is very important in the rapid endothelialization of blood-contacting implants to prevent vascular restenosis. In this study, a uniform cell-resistant layer of methacrylate-functionalized hyaluronic acid (HA) was first immobilized on a poly(ε-caprolactone) (PCL) film via polydopamine coupling. Then, a density gradient of thiol-functionalized Arg-Glu-Asp-Val (REDV) peptide was prepared on the HA layer via thiol-ene click chemistry and the continuous injection method. The REDV gradient selectively enhanced EC adhesion and preferential directional migration toward the region of higher REDV density, reaching 86% directionality in the middle of the gradient. The migration rate of ECs was also significantly enhanced twofold compared with that on tissue culture polystyrene (TCPS). In contrast, the gradient significantly weakened the adhesion of SMCs to 25% of that on TCPS but had no obvious impact on the migration rate and directionality. Successful modulation of the selective adhesion and directional migration of ECs over SMCs on biodegradable polymers serves as an important step toward practical applications for guided tissue regeneration.

Integrating Reverse-Electrodialysis Stacks with Flow Batteries for Improved Energy Recovery from Salinity Gradients and Energy Storage.

PubMed

Zhu, Xiuping; Kim, Taeyoung; Rahimi, Mohammad; Gorski, Christopher A; Logan, Bruce E

2017-02-22

Salinity gradient energy can be directly converted into electrical power by using reverse electrodialysis (RED) and other technologies, but reported power densities have been too low for practical applications. Herein, the RED stack performance was improved by using 2,6-dihydroxyanthraquinone and ferrocyanide as redox couples. These electrolytes were then used in a flow battery to produce an integrated RED stack and flow battery (RED-FB) system capable of capturing, storing, and discharging salinity gradient energy. Energy captured from the RED stack was discharged in the flow battery at a maximum power density of 3.0 kW m -2 -anode, which was similar to the flow batteries charged by electrical power and could be used for practical applications. Salinity gradient energy captured from the RED stack was recovered from the electrolytes as electricity with 30 % efficiency, and the maximum energy density of the system was 2.4 kWh m -3 -anolyte. The combined RED-FB system overcomes many limitations of previous approaches to capture, store, and use salinity gradient energy from natural or engineered sources. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Shear-layer correction after Amiet under consideration of additional temperature gradient. Working diagrams for correction of signals

NASA Technical Reports Server (NTRS)

Dobrzynski, W.

1984-01-01

Amiet's correction scheme for sound wave transmission through shear-layers is extended to incorporate the additional effects of different temperatures in the flow-field in the surrounding medium at rest. Within a parameter-regime typical for acoustic measurements in wind tunnels amplitude- and angle-correction is calculated and plotted systematically to provide a data base for the test engineer.

Implementation and application of a gradient enhanced crystal plasticity model

NASA Astrophysics Data System (ADS)

Soyarslan, C.; Perdahcıoǧlu, E. S.; Aşık, E. E.; van den Boogaard, A. H.; Bargmann, S.

2017-10-01

A rate-independent crystal plasticity model is implemented in which description of the hardening of the material is given as a function of the total dislocation density. The evolution of statistically stored dislocations (SSDs) is described using a saturating type evolution law. The evolution of geometrically necessary dislocations (GNDs) on the other hand is described using the gradient of the plastic strain tensor in a non-local manner. The gradient of the incremental plastic strain tensor is computed explicitly during an implicit FE simulation after each converged step. Using the plastic strain tensor stored as state variables at each integration point and an efficient numerical algorithm to find the gradients, the GND density is obtained. This results in a weak coupling of the equilibrium solution and the gradient enhancement. The algorithm is applied to an academic test problem which considers growth of a cylindrical void in a single crystal matrix.

Plant species invasions along the latitudinal gradient in the United States

USGS Publications Warehouse

Stohlgren, T.J.; Barnett, D.; Flather, C.; Kartesz, J.; Peterjohn, B.

2005-01-01

It has been long established that the richness of vascular plant species and many animal taxa decreases with increasing latitude, a pattern that very generally follows declines in actual and potential evapotranspiration, solar radiation, temperature, and thus, total productivity. Using county-level data on vascular plants from the United States (3000 counties in the conterminous 48 states), we used the Akaike Information Criterion (AIC) to evaluate competing models predicting native and nonnative plant species density (number of species per square kilometer in a county) from various combinations of biotic variables (e.g., native bird species density, vegetation carbon, normalized difference vegetation index), environmental/topographic variables (elevation, variation in elevation, the number of land cover classes in the county; radiation, mean precipitation, actual evapotranspiration, and potential evapotranspiration), and human variables (human population density, crop-land, and percentage of disturbed lands in a county). We found no evidence of a latitudinal gradient for the density of native plant species and a significant, slightly positive latitudinal gradient for the density of nonnative plant species. We found stronger evidence of a significant, positive productivity gradient (vegetation carbon) for the density of native plant species and nonnative plant species. We found much stronger significant relationships when biotic, environmental/topographic, and human variables were used to predict native plant species density and nonnative plant species density. Biotic variables generally had far greater influence in multivariate models than human or environmental/topographic variables. Later, we found that the best, single, positive predictor of the density of nonnative plant species in a county was the density of native plant species in a county. While further study is needed, it may be that, while humans facilitate the initial establishment invasions of nonnative plant species, the spread and subsequent distributions of nonnative species are controlled largely by biotic and environmental factors.

Effect of gas mass flux on cryogenic liquid jet breakup

NASA Technical Reports Server (NTRS)

Ingebo, R. D.

1992-01-01

A scattered-light scanning instrument developed at NASA Lewis Research Center was used to measure the characteristic drop size of clouds of liquid nitrogen droplets. The instrument was calibrated with suspensions of monosized polystyrene spheres. In this investigation of the mechanism of liquid nitrogen jet disintegration in a high-velocity gas flow, the Sauter mean diameter, D32, was found to vary inversely with the nitrogen gas mass flux raised to the power 1.33. Values of D32 varied from 5 to 25 microns and the mass flux exponent of 1.33 agrees well with theory for liquid jet breakup in high-velocity gas flows. The loss of very small droplets due to the high vaporization rate of liquid nitrogen was avoided by sampling the spray very close to the atomizer, i.e., 1.3 cm downstream of the nozzle orifice. The presence of high velocity and thermal gradients in the gas phase also made sampling of the particles difficult. As a result, it was necessary to correct the measurements for background noise produced by both highly turbulent gas flows and thermally induced density gradients in the gas phase.

Ultra-small Ag clusters in zeolite A4: Antibacterial and thermochromic applications

NASA Astrophysics Data System (ADS)

Horta-Fraijo, P.; Cortez-Valadez, M.; Flores-Lopez, N. S.; Britto Hurtado, R.; Vargas-Ortiz, R. A.; Perez-Rodriguez, A.; Flores-Acosta, M.

2018-03-01

The physical and chemical properties of metal clusters depend on their atomic structure, therefore, it is important to determine the lowest-energy structures of the clusters in order to understand and utilize their properties. In this work, we use the Density Functional Theory (DFT) at the generalized gradient approximation level Becke's three-parameter and the gradient corrected functional of Lee, Yang and Puar (B3LYP) in combination with the basis set LANL2DZ (the effective core potentials and associated double-zeta valence) to determine some of the structural, electronic and vibrational properties of the planar silver clusters (Agn clusters n = 2-24). Additionally, the study reports the experimental synthesis of small silver clusters in synthetic zeolite A4. The synthesis was possible using the ion exchange method with some precursors like silver nitrate (AgNO3) and synthetic zeolite A4. The silver clusters in zeolite powder underwent thermal treatment at 450 °C to release the remaining water or humidity on it. The morphology of the particles was determined by Transmission Electron microscopy. The nanomaterials obtained show thermochromic properties. The structural parameters were correlated theoretically and experimentally.

Thermospheric neutral density estimates from heater-induced ion up-flow at EISCAT

NASA Astrophysics Data System (ADS)

Kosch, Michael; Ogawa, Yasunobu; Yamazaki, Yosuke; Vickers, Hannah; Blagoveshchenskaya, Nataly

We exploit a recently-developed technique to estimate the upper thermospheric neutral density using measurements of ionospheric plasma parameters made by the EISCAT UHF radar during ionospheric modification experiments. Heating the electrons changes the balance between upward plasma pressure gradient and downward gravity, resulting in ion up-flow up to ~200 m/s. This field-aligned flow is retarded by collisions, which is directly related to the neutral density. Whilst the ion up-flow is consistent with the plasma pressure gradient, the estimated thermospheric neutral density depends on the assumed composition, which varies with altitude. Results in the topside ionosphere are presented.

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bozkaya, Uğur, E-mail: ugur.bozkaya@atauni.edu.tr

General analytic gradient expressions (with the frozen-core approximation) are presented for density-fitted post-HF methods. An efficient implementation of frozen-core analytic gradients for the second-order Møller–Plesset perturbation theory (MP2) with the density-fitting (DF) approximation (applying to both reference and correlation energies), which is denoted as DF-MP2, is reported. The DF-MP2 method is applied to a set of alkanes, conjugated dienes, and noncovalent interaction complexes to compare the computational cost of single point analytic gradients with MP2 with the resolution of the identity approach (RI-MP2) [F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997); R. A. Distasio, R. P. Steele,more » Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007)]. In the RI-MP2 method, the DF approach is used only for the correlation energy. Our results demonstrate that the DF-MP2 method substantially accelerate the RI-MP2 method for analytic gradient computations due to the reduced input/output (I/O) time. Because in the DF-MP2 method the DF approach is used for both reference and correlation energies, the storage of 4-index electron repulsion integrals (ERIs) are avoided, 3-index ERI tensors are employed instead. Further, as in case of integrals, our gradient equation is completely avoid construction or storage of the 4-index two-particle density matrix (TPDM), instead we use 2- and 3-index TPDMs. Hence, the I/O bottleneck of a gradient computation is significantly overcome. Therefore, the cost of the generalized-Fock matrix (GFM), TPDM, solution of Z-vector equations, the back transformation of TPDM, and integral derivatives are substantially reduced when the DF approach is used for the entire energy expression. Further application results show that the DF approach introduce negligible errors for closed-shell reaction energies and equilibrium bond lengths.« less

Cs2SO4 Gradients Containing Both Hg2+ and Ag+ Effect the Complete Separation of Satellite Deoxyribonucleic Acids Having Identical Densities in Neutral CsCl Gradients

PubMed Central

Skinner, Dorothy M.; Beattie, Wanda G.

1973-01-01

A combination of both Ag+ and Hg2+ in Cs2SO4 effects the complete separation of two DNAs having identical densities in CsCl. Satellite DNAs of hermit crab, Pagurus pollicaris, and lobster, Homarus americanus, have been isolated by this means. PMID:4522292

High frequency drift instabilities in a dusty plasma

NASA Technical Reports Server (NTRS)

Rosenberg, M.; Krall, N. A.

1994-01-01

High frequency drift instabilities with omega(sub ce) much greater than omega which is greater than omega(sub ci) are investigated in a dusty magnetized plasma in which locally there is an electron density gradient which is opposite in sign to a dust density gradient. Two different equilibria are considered, characterized by rho(sub d) greater than L(sub d) and less than L(sub d), where rho(sub d) is the dust gyroradius and L(sub nd) is the dust density scale length. Possible application to Saturn's F-ring is discussed.

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

2018-01-01

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

3D joint inversion of gravity-gradient and borehole gravity data

NASA Astrophysics Data System (ADS)

Geng, Meixia; Yang, Qingjie; Huang, Danian

2017-12-01

Borehole gravity is increasingly used in mineral exploration due to the advent of slim-hole gravimeters. Given the full-tensor gradiometry data available nowadays, joint inversion of surface and borehole data is a logical next step. Here, we base our inversions on cokriging, which is a geostatistical method of estimation where the error variance is minimised by applying cross-correlation between several variables. In this study, the density estimates are derived using gravity-gradient data, borehole gravity and known densities along the borehole as a secondary variable and the density as the primary variable. Cokriging is non-iterative and therefore is computationally efficient. In addition, cokriging inversion provides estimates of the error variance for each model, which allows direct assessment of the inverse model. Examples are shown involving data from a single borehole, from multiple boreholes, and combinations of borehole gravity and gravity-gradient data. The results clearly show that the depth resolution of gravity-gradient inversion can be improved significantly by including borehole data in addition to gravity-gradient data. However, the resolution of borehole data falls off rapidly as the distance between the borehole and the feature of interest increases. In the case where the borehole is far away from the target of interest, the inverted result can be improved by incorporating gravity-gradient data, especially all five independent components for inversion.

Prediction of aortic valvular area and gradient by noninvasive techniques.

PubMed

Cousins, A L; Eddleman, E E; Reeves, T J

1978-03-01

Sixty-two patients with isolated aortic valvular stenosis were analyzed by a series of common noninvasive procedures and by cardiac catheterization. The data from 50 of these were evaluated in a retrospective fashion by multiple regression methods to determine significant objectively obtained predictors of aortic-left ventricular gradient and valvular area. Formulae were derived from these analyses and an additional 12 patients were then studied prospectively to evaluate the validity of the predictive formulae. Forty-three of 50 patients (86 per cent) were correctly identified as to a gradient of greater or less than 50 mm. Hg in the initial group, and all those in the prospectively studied sample were correctly classified. Thiry-five of 43 patients (82 per cent) of those with valve area data in the first application were correctly classified as to valve area or greater or less than 0.8 cm.2, and all patients in the prospectively studied group were appropriately identified as to the same area. The combined application of the observations of calcification of the aortic valve, shudder waves on the anacrotic limb, prolonged time to peak of the percussion wave and alteration of the dicrotic notch of the carotid pulse tracing, left ventricular hypertrophy by electrocardiogram, and the altered duration of ventricular ejection time were reliable predictors of elevated aortic-left ventricular gradient and decreased aortic valvular size.

Temperate grassland songbird species accumulate incrementally along a gradient of primary productivity

PubMed Central

Srivastava, Diane S.; McCallum, Cindy; Fraser, Lauchlan H.; Turkington, Roy

2017-01-01

Global analyses of bird communities along elevation gradients suggest that bird diversity on arid mountains is primarily limited by water availability, not temperature or altitude. However, the mechanism by which water availability, and subsequently primary productivity, increases bird diversity is still unclear. Here we evaluate two possible mechanisms from species-energy theory. The more individuals hypothesis proposes that a higher availability of resources increases the total number of individuals that can be supported, and therefore the greater number of species that will be sampled. By contrast, the more specialization hypothesis proposes that increasing resource availability will permit specialists to exploit otherwise rare resources, thus increasing total diversity. We used 5 years of surveys of grassland songbird communities along an elevational gradient in British Columbia, Canada, to distinguish between these hypotheses. Vegetation changed markedly in composition along the gradient and contrary to the expectations of the more specialization hypothesis, bird community composition was remarkably constant. However, both total abundance and species richness of birds increased with increasing water availability to plants. When we used rarefaction to correct species richness for differences in total abundance, much of the increase in bird diversity was lost, consistent with the expectations of the more individuals hypothesis. Furthermore, high species richness was associated with reductions in territory size of common bird species, rather than the fine-scale spatial partitioning of the landscape. This suggests that bird diversity increases when greater resource availability allows higher densities rather than greater habitat specialization. These results help explain a pervasive global pattern in bird diversity on arid mountains, and suggest that in such landscapes conservation of grassland birds is strongly linked to climate and hydrology. PMID:29059252

Great Lakes Region Morphology and Impacts of March 17, 2015 SED Geomagnetic Storm

NASA Astrophysics Data System (ADS)

Heine, T.; Moldwin, M.; Zou, S.

2015-12-01

Under quiet geomagnetic conditions, the mid-latitude ionosphere is relatively uniform with little spatial variation in electron density. However, during intense geomagnetic storms, density gradients associated with Storm Enhanced Density (SED) plumes and Sub-auroral Polarization Streams (SAPS) can move across the dayside mid-latitude ionosphere producing small spatial scale density structure that may be connected to ionospheric scintillation. The evolution of the SED plume during the March 17, 2015 "St. Patrick's Day Storm" is investigated using aggregated data from high resolution GPS receivers at the University of Michigan and throughout the Great Lakes region. Structural density features in the SED gradient can be observed and compared to GPS scintillation measurements—providing insight into the physical mechanisms behind ionospheric scintillation.

Spatial patterns of distribution, abundance, and species diversity of small odontocetes estimated using density surface modeling with line transect sampling

NASA Astrophysics Data System (ADS)

Kanaji, Yu; Okazaki, Makoto; Miyashita, Tomio

2017-06-01

Spatial patterns of distribution, abundance, and species diversity of small odontocetes including species in the Delphinidae and Phocoenidae families were investigated using long-term dedicated sighting survey data collected between 1983 and 2006 in the North Pacific. Species diversity indices were calculated from abundance estimated using density surface modeling of line-transect data. The estimated abundance ranged from 19,521 individuals in killer whale to 1,886,022 in pantropical spotted dolphin. The predicted density maps showed that the habitats of small odontocetes corresponded well with distinct oceanic domains. Species richness was estimated to be highest between 30 and 40°N where warm- and cold-water currents converge. Simpson's Diversity Index showed latitudinal diversity gradients of decreasing species numbers toward the poles. Higher diversity was also estimated in the coastal areas and the zonal areas around 35-42°N. Coastal-offshore gradients and latitudinal gradients are known for many taxa. The zonal areas around 35°N and 40°N coincide with the Kuroshio Current and its extension and the subarctic boundary, respectively. These results suggest that the species diversity of small odontocetes primarily follows general patterns of latitudinal and longitudinal gradients, while the confluence of faunas originating in distinct water masses increases species diversify in frontal waters around 30-40°N. Population densities tended to be higher for the species inhabiting higher latitudes, but were highest for intermediate latitudes at approximately 35-40°N. According to latitudinal gradients in water temperature and biological productivity, the costs for thermoregulation will decrease in warmer low latitudes, while feeding efficiency will increase in colder high latitudes. These trade-offs could optimize population density in intermediate latitudes.

Impact of a large density gradient on linear and nonlinear edge-localized mode simulations

DOE PAGES

Xi, P. W.; Xu, X. Q.; Xia, T. Y.; ...

2013-09-27

Here, the impact of a large density gradient on edge-localized modes (ELMs) is studied linearly and nonlinearly by employing both two-fluid and gyro-fluid simulations. In two-fluid simulations, the ion diamagnetic stabilization on high-n modes disappears when the large density gradient is taken into account. But gyro-fluid simulations show that the finite Larmor radius (FLR) effect can effectively stabilize high-n modes, so the ion diamagnetic effect alone is not sufficient to represent the FLR stabilizing effect. We further demonstrate that additional gyroviscous terms must be kept in the two-fluid model to recover the linear results from the gyro-fluid model. Nonlinear simulations show that the density variation significantly weakens the E × B shearing at the top of the pedestal and thus leads to more energy loss during ELMs. The turbulence spectrum after an ELM crash is measured and has the relation ofmore » $$P(k_{z})\\propto k_{z}^{-3.3}$$ .« less

A representation for the turbulent mass flux contribution to Reynolds-stress and two-equation closures for compressible turbulence

NASA Technical Reports Server (NTRS)

Ristorcelli, J. R.

1993-01-01

The turbulent mass flux, or equivalently the fluctuating Favre velocity mean, appears in the first and second moment equations of compressible kappa-epsilon and Reynolds stress closures. Mathematically it is the difference between the unweighted and density-weighted averages of the velocity field and is therefore a measure of the effects of compressibility through variations in density. It appears to be fundamental to an inhomogeneous compressible turbulence, in which it characterizes the effects of the mean density gradients, in the same way the anisotropy tensor characterizes the effects of the mean velocity gradients. An evolution equation for the turbulent mass flux is derived. A truncation of this equation produces an algebraic expression for the mass flux. The mass flux is found to be proportional to the mean density gradients with a tensor eddy-viscosity that depends on both the mean deformation and the Reynolds stresses. The model is tested in a wall bounded DNS at Mach 4.5 with notable results.

Adhesion of a bimetallic interface. Ph.D. Thesis - Case Western Reserve Univ.; [for Al, Mg, and Zn

NASA Technical Reports Server (NTRS)

Ferrante, J.

1978-01-01

The Hohenberg-Kohn and Kohn-Sham formalisms are used to examine binding (binding energy as a function of separation) for combinations of the simple metals Al(111), Zn(0001), Mg(0001), and Na(110) in contact. Similar metal contacts between Al, Zn, Mg, and Na are examined self-consistently in an ab initio calculation using the Kohn-Sham formalism. Crystallinity is included using the Aschroft pseudopotential via first order perturbation theory for the electron-ion interaction; and the ion-ion interaction is included exactly via a lattice sum. Binding energy was determined both in the local-density approximation and including gradient corrections to the exchange and correlation energy. Binding was found in all cases. In dissimilar metal contacts, interfacial bonding was greater than that in the weaker material predicting the possibility of metallic transfer. The nonzero position of the energy minimum in like metal contacts is explained in terms of consistency between the Ashcroft pseudopotential and the bulk charge density. Good agreement with experimental surface energies is obtained in the self-consistent calculation when nonlocal terms are included.

Venusian atmospheric and Magellan properties from attitude control data. M.S. Thesis

NASA Technical Reports Server (NTRS)

Croom, Christopher A.; Tolson, Robert H.

1994-01-01

Results are presented of the study of the Venusian atmosphere, Magellan aerodynamic moment coefficients, moments of inertia, and solar moment coefficients. This investigation is based upon the use of attitude control data in the form of reaction wheel speeds from the Magellan spacecraft. As the spacecraft enters the upper atmosphere of Venus, measurable torques are experienced due to aerodynamic effects. Solar and gravity gradient effects also cause additional torques throughout the orbit. In order to maintain an inertially fixed attitude, the control system counteracts these torques by changing the angular rates of three reaction wheels. Model reaction wheel speeds are compared to observed Magellan reaction wheel speeds through a differential correction procedure. This method determines aerodynamic, atmospheric, solar pressure, and mass moment of inertia parameters. Atmospheric measurements include both base densities and scale heights. Atmospheric base density results confirm natural variability as measured by the standard orbital decay method. Potential inconsistencies in free molecular aerodynamic moment coefficients are identified. Moments of inertia are determined with a precision better than 1 percent of the largest principal moment of inertia.

A fast and accurate algorithm for QTAIM integration in solids.

PubMed

Otero-de-la-Roza, A; Luaña, Víctor

2011-01-30

A new algorithm is presented for the calculation of atomic properties, in the sense of the quantum theory of atoms in molecules. This new method, named QTREE, applies to solid-state densities and allows the computation of the atomic properties of all the atoms in the crystal in seconds to minutes. The basis of the method is the recursive subdivision of a symmetry-reduced wedge of the Wigner-Seitz cell, which in turn is expressed as a union of tetrahedra, plus the use of β-spheres to improve the performance. A considerable speedup is thus achieved compared with traditional quadrature-based schemes, justified by the poor performance of the latter because of the particular features of atomic basins in solids. QTREE can use both analytical or interpolated densities, calculates all the atomic properties available, and converges to the correct values in the limit of infinite precision. Several gradient path tracing and integration techniques are tested. Basin volumes and charges for a selected set of 11 crystals are determined as a test of the new method. Copyright © 2010 Wiley Periodicals, Inc.

Space Technology 5 Multi-point Measurements of Near-Earth Magnetic Fields: Initial Results

NASA Technical Reports Server (NTRS)

Slavin, James A.; Le, G.; Strangeway, R. L.; Wang, Y.; Boardsen, S.A.; Moldwin, M. B.; Spence, H. E.

2007-01-01

The Space Technology 5 (ST-5) mission successfully placed three micro-satellites in a 300 x 4500 km dawn-dusk orbit on 22 March 2006. Each spacecraft carried a boom-mounted vector fluxgate magnetometer that returned highly sensitive and accurate measurements of the geomagnetic field. These data allow, for the first time, the separation of temporal and spatial variations in field-aligned current (FAC) perturbations measured in low-Earth orbit on time scales of approximately 10 sec to 10 min. The constellation measurements are used to directly determine field-aligned current sheet motion, thickness and current density. In doing so, we demonstrate two multi-point methods for the inference of FAC current density that have not previously been possible in low-Earth orbit; 1) the "standard method," based upon s/c velocity, but corrected for FAC current sheet motion, and 2) the "gradiometer method" which uses simultaneous magnetic field measurements at two points with known separation. Future studies will apply these methods to the entire ST-5 data set and expand to include geomagnetic field gradient analyses as well as field-aligned and ionospheric currents.

The heat of formation of gaseous PuO(2)2+ from relativistic density functional calculations.

PubMed

Moskaleva, Lyudmila V; Matveev, Alexei V; Dengler, Joachim; Rösch, Notker

2006-08-28

Using a set of model reactions, we estimated the heat of formation of gaseous PuO2(2+) from quantum-chemical reaction enthalpies and experimental heats of formation of reference species. To this end, we carried out relativistic density functional calculations on the molecules PuO(2)2+, PuO2, PuF6, and PuF4. We used a revised variant (PBEN) of the Perdew-Burke-Ernzerhof gradient-corrected exchange-correlation functional, and we accounted for spin-orbit interaction in a self-consistent fashion. As open-shell Pu species with two or more unpaired 5f electrons are involved, spin-orbit interaction significantly affects the energies of the model reactions. Our theoretical estimate for the heat of formation DeltafH degree 0(PuO2(2+),g), 418+/-15 kcal mol-1, evaluated using plutonium fluorides as references, is in good agreement with a recent experimental result, 413+/-16 kcal mol-1. The theoretical value connected to the experimental heat of formation of PuO2(g) has a notably higher uncertainty and therefore was not included in the final result.

Study on the physical and non-physical drag coefficients for spherical satellites

NASA Astrophysics Data System (ADS)

Man, Haijun; Li, Huijun; Tang, Geshi

In this study, the physical and non-physical drag coefficients (C_D) for spherical satellites in ANDERR are retrieved from the number density of atomic oxygen and the orbit decay data, respectively. We concern on what changes should be taken to the retrieved physical C_D and non-physical C_D as the accuracy of the atmospheric density model is improved. Firstly, Lomb-Scargle periodograms to these C_D series as well as the environmental parameters indicate that: (1) there are obvious 5-, 7-, and 9-day periodic variations in the daily Ap indices and the solar wind speed at 1 AU as well as the model density, which has been reported as a result from the interaction between the corotating solar wind and the magnetosphere; (2) The same short periods also exist in the retrieved C_D except for the significance level for each C_D series; (3) the physical and non-physical C_D have behaved almost homogeneously with model densities along the satellite trajectory. Secondly, corrections to each type of C_D are defined as the differences between the values derived from the density model of NRLMSISE-00 and that of JB2008. It has shown that: (1) the bigger the density corrections are, the bigger the corrections to C_D of both types have. In addition, corrections to the physical C_D distribute within an extension of 0.05, which is about an order lower than the extension that the non-physical C_D distribute (0.5). (2) Corrections to the non-physical C_D behaved reciprocally to the density corrections, while a similar relationship is also existing between corrections to the physical C_D and that of the model density. (3) As the orbital altitude are lower than 200 km, corrections to the C_D and the model density are both decreased asymptotically to zero. Results in this study highlight that the physical C_D for spherical satellites should play an important role in technique renovations for accurate density corrections with the orbital decay data or in searching for a way to decouple the product of density and C_D wrapped in the orbital decay data.

Thomas Young's investigations in gradient-index optics.

PubMed

Atchison, David A; Charman, W Neil

2011-05-01

James Clerk Maxwell is usually recognized as being the first, in 1854, to consider using inhomogeneous media in optical systems. However, some 50 years earlier, Thomas Young, stimulated by his interest in the optics of the eye and accommodation, had already modeled some applications of gradient-index optics. These applications included using an axial gradient to provide spherical aberration-free optics and a spherical gradient to describe the optics of the atmosphere and the eye lens. We evaluated Young's contributions. We attempted to derive Young's equations for axial and spherical refractive index gradients. Raytracing was used to confirm accuracy of formula. We did not confirm Young's equation for the axial gradient to provide aberration-free optics but derived a slightly different equation. We confirmed the correctness of his equations for deviation of rays in a spherical gradient index and for the focal length of a lens with a nucleus of fixed index surrounded by a cortex of reducing index toward the edge. Young claimed that the equation for focal length applied to a lens with part of the constant index nucleus of the sphere removed, such that the loss of focal length was a quarter of the thickness removed, but this is not strictly correct. Young's theoretical work in gradient-index optics received no acknowledgment from either his contemporaries or later authors. Although his model of the eye lens is not an accurate physiological description of the human lens, with the index reducing least quickly at the edge, it represented a bold attempt to approximate the characteristics of the lens. Thomas Young's work deserves wider recognition.

The equivalent magnetizing method applied to the design of gradient coils for MRI.

PubMed

Lopez, Hector Sanchez; Liu, Feng; Crozier, Stuart

2008-01-01

This paper presents a new method for the design of gradient coils for Magnetic Resonance Imaging systems. The method is based on the equivalence between a magnetized volume surrounded by a conducting surface and its equivalent representation in surface current/charge density. We demonstrate that the curl of the vertical magnetization induces a surface current density whose stream line defines the coil current pattern. This method can be applied for coils wounds on arbitrary surface shapes. A single layer unshielded transverse gradient coil is designed and compared, with the designs obtained using two conventional methods. Through the presented example we demonstrate that the generated unconventional current patterns obtained using the magnetizing current method produces a superior gradient coil performance than coils designed by applying conventional methods.

Influence of stem temperature changes on heat pulse sap flux density measurements.

PubMed

Vandegehuchte, Maurits W; Burgess, Stephen S O; Downey, Alec; Steppe, Kathy

2015-04-01

While natural spatial temperature gradients between measurement needles have been thoroughly investigated for continuous heat-based sap flow methods, little attention has been given to how natural changes in stem temperature impact heat pulse-based methods through temporal rather than spatial effects. By modelling the theoretical equation for both an ideal instantaneous pulse and a step pulse and applying a finite element model which included actual needle dimensions and wound effects, the influence of a varying stem temperature on heat pulse-based methods was investigated. It was shown that the heat ratio (HR) method was influenced, while for the compensation heat pulse and Tmax methods changes in stem temperatures of up to 0.002 °C s(-1) did not lead to significantly different results. For the HR method, rising stem temperatures during measurements led to lower heat pulse velocity values, while decreasing stem temperatures led to both higher and lower heat pulse velocities, and to imaginary results for high flows. These errors of up to 40% can easily be prevented by including a temperature correction in the data analysis procedure, calculating the slope of the natural temperature change based on the measured temperatures before application of the heat pulse. Results of a greenhouse and outdoor experiment on Pinus pinea L. show the influence of this correction on low and average sap flux densities. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra.

PubMed

Marashdeh, Ali; Frankcombe, Terry J

2008-06-21

The dehydrogenation enthalpies of Ca(AlH(4))(2), CaAlH(5), and CaH(2)+6LiBH(4) have been calculated using density functional theory calculations at the generalized gradient approximation level. Harmonic phonon zero point energy (ZPE) corrections have been included using Parlinski's direct method. The dehydrogenation of Ca(AlH(4))(2) is exothermic, indicating a metastable hydride. Calculations for CaAlH(5) including ZPE effects indicate that it is not stable enough for a hydrogen storage system operating near ambient conditions. The destabilized combination of LiBH(4) with CaH(2) is a promising system after ZPE-corrected enthalpy calculations. The calculations confirm that including ZPE effects in the harmonic approximation for the dehydrogenation of Ca(AlH(4))(2), CaAlH(5), and CaH(2)+6LiBH(4) has a significant effect on the calculated reaction enthalpy. The contribution of ZPE to the dehydrogenation enthalpies of Ca(AlH(4))(2) and CaAlH(5) calculated by the direct method phonon analysis was compared to that calculated by the frozen-phonon method. The crystal structure of CaAlH(5) is presented in the more useful standard setting of P2(1)c symmetry and the phonon density of states of CaAlH(5), significantly different to other common complex metal hydrides, is rationalized.

Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra

NASA Astrophysics Data System (ADS)

Marashdeh, Ali; Frankcombe, Terry J.

2008-06-01

The dehydrogenation enthalpies of Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4 have been calculated using density functional theory calculations at the generalized gradient approximation level. Harmonic phonon zero point energy (ZPE) corrections have been included using Parlinski's direct method. The dehydrogenation of Ca(AlH4)2 is exothermic, indicating a metastable hydride. Calculations for CaAlH5 including ZPE effects indicate that it is not stable enough for a hydrogen storage system operating near ambient conditions. The destabilized combination of LiBH4 with CaH2 is a promising system after ZPE-corrected enthalpy calculations. The calculations confirm that including ZPE effects in the harmonic approximation for the dehydrogenation of Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4 has a significant effect on the calculated reaction enthalpy. The contribution of ZPE to the dehydrogenation enthalpies of Ca(AlH4)2 and CaAlH5 calculated by the direct method phonon analysis was compared to that calculated by the frozen-phonon method. The crystal structure of CaAlH5 is presented in the more useful standard setting of P21/c symmetry and the phonon density of states of CaAlH5, significantly different to other common complex metal hydrides, is rationalized.

Orbit correction in a linear nonscaling fixed field alternating gradient accelerator

DOE PAGES

Kelliher, D. J.; Machida, S.; Edmonds, C. S.; ...

2014-11-20

In a linear non-scaling FFAG the large natural chromaticity of the machine results in a betatron tune that varies by several integers over the momentum range. In addition, orbit correction is complicated by the consequent variation of the phase advance between lattice elements. Here we investigate how the correction of multiple closed orbit harmonics allows correction of both the COD and the accelerated orbit distortion over the momentum range.

Optimization of magnetic flux density measurement using multiple RF receiver coils and multi-echo in MREIT.

PubMed

Jeong, Woo Chul; Chauhan, Munish; Sajib, Saurav Z K; Kim, Hyung Joong; Serša, Igor; Kwon, Oh In; Woo, Eung Je

2014-09-07

Magnetic Resonance Electrical Impedance Tomography (MREIT) is an MRI method that enables mapping of internal conductivity and/or current density via measurements of magnetic flux density signals. The MREIT measures only the z-component of the induced magnetic flux density B = (Bx, By, Bz) by external current injection. The measured noise of Bz complicates recovery of magnetic flux density maps, resulting in lower quality conductivity and current-density maps. We present a new method for more accurate measurement of the spatial gradient of the magnetic flux density gradient (∇ Bz). The method relies on the use of multiple radio-frequency receiver coils and an interleaved multi-echo pulse sequence that acquires multiple sampling points within each repetition time. The noise level of the measured magnetic flux density Bz depends on the decay rate of the signal magnitude, the injection current duration, and the coil sensitivity map. The proposed method uses three key steps. The first step is to determine a representative magnetic flux density gradient from multiple receiver coils by using a weighted combination and by denoising the measured noisy data. The second step is to optimize the magnetic flux density gradient by using multi-echo magnetic flux densities at each pixel in order to reduce the noise level of ∇ Bz and the third step is to remove a random noise component from the recovered ∇ Bz by solving an elliptic partial differential equation in a region of interest. Numerical simulation experiments using a cylindrical phantom model with included regions of low MRI signal to noise ('defects') verified the proposed method. Experimental results using a real phantom experiment, that included three different kinds of anomalies, demonstrated that the proposed method reduced the noise level of the measured magnetic flux density. The quality of the recovered conductivity maps using denoised ∇ Bz data showed that the proposed method reduced the conductivity noise level up to 3-4 times at each anomaly region in comparison to the conventional method.

Joint Analysis of GOCE Gravity Gradients Data with Seismological and Geodynamic Observations to Infer Mantle Properties

NASA Astrophysics Data System (ADS)

Metivier, L.; Greff-Lefftz, M.; Panet, I.; Pajot-Métivier, G.; Caron, L.

2014-12-01

Joint inversion of the observed geoid and seismic velocities has been commonly used to constrain the viscosity profile within the mantle as well as the lateral density variations. Recent satellite measurements of the second-order derivatives of the Earth's gravity potential give new possibilities to understand these mantle properties. We use lateral density variations in the Earth's mantle based on slab history or deduced from seismic tomography. The main uncertainties are the relationship between seismic velocity and density -the so-called density/velocity scaling factor- and the variation with depth of the density contrast between the cold slabs and the surrounding mantle, introduced here as a scaling factor with respect to a constant value. The geoid, gravity and gravity gradients at the altitude of the GOCE satellite (about 255 km) are derived using geoid kernels for given viscosity depth profiles. We assume a layered mantle model with viscosity and conversion factor constant in each layer, and we fix the viscosity of the lithosphere. We perform a Monte Carlo search for the viscosity and the density/velocity scaling factor profiles within the mantle which allow to fit the observed geoid, gravity and gradients of gravity. We test a 2-layer, a 3-layer and 4-layer mantle. For each model, we compute the posterior probability distribution of the unknown parameters, and we discuss the respective contributions of the geoid, gravity and gravity gradients in the inversion. Finally, for the best fit, we present the viscosity and scaling factor profiles obtained for the lateral density variations derived from seismic velocities and for slabs sinking into the mantle.

The Biermann Catastrophe in Numerical Magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Graziani, Carlo; Tzeferacos, Petros; Lee, Dongwook; Lamb, Donald Q.; Weide, Klaus; Fatenejad, Milad; Miller, Joshua

2015-03-01

The Biermann battery effect is frequently invoked in cosmic magnetogenesis and studied in high-energy density laboratory physics experiments. Generation of magnetic fields by the Biermann effect due to misaligned density and temperature gradients in smooth flow behind shocks is well known. We show that a Biermann-effect magnetic field is also generated within shocks. Direct implementation of the Biermann effect in MHD codes does not capture this physical process, and worse, it produces unphysical magnetic fields at shocks whose value does not converge with resolution. We show that this convergence breakdown is due to naive discretization, which fails to account for the fact that discretized irrotational vector fields have spurious solenoidal components that grow without bound near a discontinuity. We show that careful consideration of the kinetics of ion viscous shocks leads to a formulation of the Biermann effect that gives rise to a convergent algorithm. We note two novel physical effects: a resistive magnetic precursor, in which a Biermann-generated field in the shock “leaks” resistively upstream, and a thermal magnetic precursor, in which a field is generated by the Biermann effect ahead of the shock front owing to gradients created by the shock’s electron thermal conduction precursor. Both effects appear to be potentially observable in experiments at laser facilities. We reexamine published studies of magnetogenesis in galaxy cluster formation and conclude that the simulations in question had inadequate resolution to reliably estimate the field generation rate. Corrected estimates suggest primordial field values in the range B˜ {{10}-22}-10-19 G by z = 3.

Discontinuous Galerkin modeling of the Columbia River's coupled estuary-plume dynamics

NASA Astrophysics Data System (ADS)

Vallaeys, Valentin; Kärnä, Tuomas; Delandmeter, Philippe; Lambrechts, Jonathan; Baptista, António M.; Deleersnijder, Eric; Hanert, Emmanuel

2018-04-01

The Columbia River (CR) estuary is characterized by high river discharge and strong tides that generate high velocity flows and sharp density gradients. Its dynamics strongly affects the coastal ocean circulation. Tidal straining in turn modulates the stratification in the estuary. Simulating the hydrodynamics of the CR estuary and plume therefore requires a multi-scale model as both shelf and estuarine circulations are coupled. Such a model has to keep numerical dissipation as low as possible in order to correctly represent the plume propagation and the salinity intrusion in the estuary. Here, we show that the 3D baroclinic discontinuous Galerkin finite element model SLIM 3D is able to reproduce the main features of the CR estuary-to-ocean continuum. We introduce new vertical discretization and mode splitting that allow us to model a region characterized by complex bathymetry and sharp density and velocity gradients. Our model takes into account the major forcings, i.e. tides, surface wind stress and river discharge, on a single multi-scale grid. The simulation period covers the end of spring-early summer of 2006, a period of high river flow and strong changes in the wind regime. SLIM 3D is validated with in-situ data on the shelf and at multiple locations in the estuary and compared with an operational implementation of SELFE. The model skill in the estuary and on the shelf indicate that SLIM 3D is able to reproduce the key processes driving the river plume dynamics, such as the occurrence of bidirectional plumes or reversals of the inner shelf coastal currents.

A Geophysical Flow Experiment in a Compressible Critical Fluid

NASA Technical Reports Server (NTRS)

Hegseth, John; Garcia, Laudelino

1996-01-01

The first objective of this experiment is to build an experimental system in which, in analogy to a geophysical system, a compressible fluid in a spherical annulus becomes radially stratified in density through an A.C. electric field. When this density gradient is demonstrated, the system will be augmented so that the fluid can be driven by heating and rotation and tested in preparation for a microgravity experiment. This apparatus consists of a spherical capacitor filled with critical fluid in a temperature controlled environment. To make the fluid critical, the apparatus will be operated near the critical pressure, critical density, and critical temperature of the fluid. This will result in a highly compressible fluid because of the properties of the fluid near its critical point. A high voltage A.C. source applied across the capacitor will create a spherically symmetric central force because of the dielectric properties of the fluid in an electric field gradient. This central force will induce a spherically symmetric density gradient that is analogous to a geophysical fluid system. To generate such a density gradient the system must be small (approx. 1 inch diameter). This small cell will also be capable of driving the critical fluid by heating and rotation. Since a spherically symmetric density gradient can only be made in microgravity, another small cell, of the same geometry, will be built that uses incompressible fluid. The driving of the fluid by rotation and heating in these small cells will be developed. The resulting instabilities from the driving in these two systems will then be studied. The second objective is to study the pattern forming instabilities (bifurcations) resulting from the well controlled experimental conditions in the critical fluid cell. This experiment will come close to producing conditions that are geophysically similar and will be studied as the driving parameters are changed.

The Albite Fusion Curve Re-examined: New Experiments and the Density and Compressibility of NaAlSi3O8 Liquid With Pressure

NASA Astrophysics Data System (ADS)

Tenner, T. J.; Lange, R. A.

2005-12-01

Two half-reversals on the melting temperature of high albite (NaAlSi3O8) were determined at 2.3 GPa (1360-1370 °C) and 2.8 GPa (1383-1389 °C) in a piston-cylinder apparatus with NaAlSi3O8 glass as the starting material. A detailed thermal gradient across the sample capsule was mapped, which showed a 3.5 °C gradient across the upper third of the sample capsule and a 30 °C gradient across the lower two-thirds. A calibration against the melting curve of NaCl showed a -5 % pressure correction for the BaCO3/MgO/graphite pressure medium used in these experiments. In addition to the glass-crystal half-reversals, a crystal-glass half-reversal at 2.73 GPa was obtained (1389-1399 °C) using high albite as the starting material. All run products that quenched to a glass were analyzed by Fourier-transform infrared spectroscopy and were found to contain < 0.045 wt% H2O. Our experimental constraints on the albite fusion curve are in excellent agreement with those of Birch and LeComte (1960) and Boyd and England (1963), but deviate from those of Boettcher et al. (1982). Our new data on the albite fusion curve at high pressure are compared with the calculated melting reaction based on the best available thermodynamic data at one bar (Lange, 2003), and various values for the pressure dependence of liquid compressibility (K' = dKT,0/dP, where KT,0 = 1/βT,0) for NaAlSi3O8 liquid, using the 3rd-order Birch-Murnaghan equation of state. Our phase-equilibrium data match the fusion curve calculated with a liquid value of 10.0 ± 1.0. This allows the density of NaAlSi3O8 liquid to be calculated at 1500 °C and 3.0 GPa (2.551 ± 0.01 g/cm3), with an uncertainty that is ~0.3 %. The results of this study show that the density and compressibility of this viscous and fully polymerized liquid can be calculated to high pressure (~3 GPa) with a remarkably high precision. Owing to the absence of any coordination change in NaAlSi3O8 liquid to ~8 GPa, calculations of its density and compressibility can likely be extended to this pressure.

High density, optically corrected, micro-channel cooled, v-groove monolithic laser diode array

DOEpatents

Freitas, Barry L.

1998-01-01

An optically corrected, micro-channel cooled, high density laser diode array achieves stacking pitches to 33 bars/cm by mounting laser diodes into V-shaped grooves. This design will deliver>4kW/cm2 of directional pulsed laser power. This optically corrected, micro-channel cooled, high density laser is usable in all solid state laser systems which require efficient, directional, narrow bandwidth, high optical power density pump sources.

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

NASA Astrophysics Data System (ADS)

Navarro Pérez, R.; Schunck, N.; Dyhdalo, A.; Furnstahl, R. J.; Bogner, S. K.

2018-05-01

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure in closed-shell nuclei, and the fission barrier of 240Pu. Quantitatively, they perform noticeably better than the more phenomenological Skyrme functionals. Conclusions: The inclusion of higher-order terms in the chiral perturbation expansion seems to produce a systematic improvement in predicting nuclear binding energies while the impact on other observables is not really significant. This result is especially promising since all the fits have been performed at the single-reference level of the energy density functional approach, where important collective correlations such as center-of-mass correction, rotational correction, or zero-point vibrational energies have not been taken into account yet.

Upper hybrid wave excitation due to O-mode interaction with density gradient in the ionosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antani, S.N.; Kaup, D.J.; Rao, N.N.

1995-12-31

It has been well recognized that upper hybrid (UH) waves play a key role in various wave processes occurring in the upper hybrid resonance (UHR) region of the ionosphere leading to the observed stimulated electromagnetic emissions (SEE) during artificial heating by ordinary mode (O-mode) electromagnetic waves. Hence it is important to investigate how the UH waves get excited from the incident O-mode. It has been generally suggested that the UH waves are excited by O-mode interaction with nonuniform ionospheric plasma. For instance, direct conversion of the O-mode into UH waves due to pre-existing short scale irregularities was reported earlier. Heremore » the authors consider the role of large-scale, smooth density gradient in exciting the UH waves from the O-mode. The model used is that of a driven harmonic oscillator in which the source term arises from the O-mode interaction with local density gradient. For a slab model with density gradient in the x-direction, and the geomagnetic field in the z-direction, they obtain an inhomogeneous fourth order ordinary differential equation governing the UH wave excitation. This equation has been analyzed in the vicinity of the UHR. The pertinent solutions will be presented and discussed for the typical parameters of heating experiments.« less

Effect of centrifugal fractionation protocols on quality and recovery rate of equine sperm.

PubMed

Edmond, A J; Brinsko, S P; Love, C C; Blanchard, T L; Teague, S R; Varner, D D

2012-03-15

Centrifugal fractionation of semen is commonly done to improve quality of human semen in assisted-reproduction laboratories, allowing sperm separation based on their isopycnic points. Sperm with morphologic abnormalities are often more buoyant, promoting their retention above defined density media, with structurally normal sperm passing through the media following centrifugation. Three experiments were conducted to evaluate the effects of density-medium type, centrifuge-tube size, sperm number, and density-medium volume (column height) on stallion sperm quality and recovery rate in sperm pellets following centrifugation. In all three experiments, equine semen was initially centrifuged to increase sperm concentration. In Experiment 1, semen was layered over continuous or discontinuous gradients. For Experiment 2, semen was layered over three column heights of continuous gradients in 15- or 50-ml conical-bottom tubes. For Experiment 3, increasing sperm numbers were layered over continuous gradient in 15- or 50-ml conical-bottom tubes. Following centrifugation, sperm pellets were evaluated for sperm morphologic quality, motility, DNA integrity, and recovery rate. Centrifugal fractionation improved (P < 0.05) sperm morphology, motility, and DNA integrity, as compared to controls. The continuous gradient increased (P < 0.05) sperm recovery rate relative to the discontinuous gradient, whereas sperm processed in 15-ml tubes yielded higher velocity and higher recovery rates (P < 0.05 for each) than that processed in 50-ml tubes. Sperm recovery rate was not affected (P > 0.05) by column height of gradient. Increasing sperm number subjected to gradient centrifugation decreased (P < 0.05) sperm recovery rate when 15-ml tubes were used. Copyright © 2012 Elsevier Inc. All rights reserved.

Magnetic Resonance Characterization of Axonal Response to Spinal Cord Injury

DTIC Science & Technology

2012-10-01

In addition, we discovered a crack in the epoxy of our custom gradient coil that produced a vibrational phase instability in the data, and we...corrected this by applying a new layer of epoxy resin to the gradient coil windings. After these modifications to the gradient coil hardware had been...the chemical shifts of the constituents making up myelin lipids. The spectrum could be modeled as a sum of super -Lorentzians with a T2* distribution

Comment on ``Turbulent equipartition theory of toroidal momentum pinch'' [Phys. Plasmas 15, 055902 (2008)

NASA Astrophysics Data System (ADS)

Peeters, A. G.; Angioni, C.; Strintzi, D.

2009-03-01

The comment addresses questions raised on the derivation of the momentum pinch velocity due to the Coriolis drift effect [A. G. Peeters et al., Phys. Rev. Lett. 98, 265003 (2007)]. These concern the definition of the gradient, and the scaling with the density gradient length. It will be shown that the turbulent equipartition mechanism is included within the derivation using the Coriolis drift, with the density gradient scaling being the consequence of drift terms not considered in [T. S. Hahm et al., Phys. Plasmas 15, 055902 (2008)]. Finally the accuracy of the analytic models is assessed through a comparison with the full gyrokinetic solution.

The role of fluctuation-induced transport in a toroidal plasma with strong radial electric fields

NASA Technical Reports Server (NTRS)

Roth, J. R.; Krawczonek, W. M.; Powers, E. J.; Hong, J. Y.; Kim, Y. C.

1981-01-01

Previous work employing digitally implemented spectral analysis techniques is extended to demonstrate that radial fluctuation-induced transport is the dominant ion transport mechanism in an electric field dominated toroidal plasma. Such transport can be made to occur against a density gradient, and hence may have a very beneficial effect on confinement in toroidal plasmas of fusion interest. It is shown that Bohm or classical diffusion down a density gradient, the collisional Pedersen-current mechanism, and the collisionless electric field gradient mechanism described by Cole (1976) all played a minor role, if any, in the radial transport of this plasma.

Variation of arbuscular mycorrhizal fungal communities along an altitudinal gradient in rupestrian grasslands in Brazil.

PubMed

Coutinho, Etiene Silva; Fernandes, G Wilson; Berbara, Ricardo Luís Louro; Valério, Henrique Maia; Goto, Bruno Tomio

2015-11-01

Variation in arbuscular mycorrhizal fungi (AMF) communities is described for the first time in rupestrian grasslands in Brazil along an altitudinal gradient of 700 m (800 to 1400 m a.s.l.). Hypotheses tested were that soil properties influence the variation in AMF communities and that the frequency of the most common species of AMF is inversely influenced by the richness of other AMF. Field and laboratory data were collected on AMF community composition, richness, density, and frequency in the altitudinal gradient, and the relationships with several physical-chemical soil properties and altitude were evaluated. Fifty-one species of AMF were recorded, with 14 species being reported as possibly new to science and nine species representing new records for Brazil. This single elevation gradient alone contains 22% of the known world diversity of AMF. Soil properties and AMF community density and richness varied significantly along the elevation (p < 0.05). AMF density and richness were higher at the intermediate altitude, while AMF species composition differed statistically among the altitudes.

Plasma response to the injection of an electron beam

NASA Technical Reports Server (NTRS)

Singh, N.; Schunk, R. W.

1984-01-01

The results of Vlasov-Poisson-solver numerical simulations of the detailed temporal response of a Maxwellian plasma to the sudden injection of an electron beam are presented in graphs and maps and discussed. Phenomena characterized include ion bursts, electron shocks and holes, plasma heating and expulsion, density gradients; cavitons, deep-density-front and solitary-pulse propagation down the density gradient, and Bunemann-mode excitation leading to formation of a virtual cathode and double layers which are at first monotonic or have low-potential-side dips or high-potential-side bumps and become strong as the electron-current density decreases. The strength of the double layer is found to be roughly proportional to the beam energy.

Linear stability analysis of the Vlasov-Poisson equations in high density plasmas in the presence of crossed fields and density gradients

NASA Technical Reports Server (NTRS)

Kaup, D. J.; Hansen, P. J.; Choudhury, S. Roy; Thomas, Gary E.

1986-01-01

The equations for the single-particle orbits in a nonneutral high density plasma in the presence of inhomogeneous crossed fields are obtained. Using these orbits, the linearized Vlasov equation is solved as an expansion in the orbital radii in the presence of inhomogeneities and density gradients. A model distribution function is introduced whose cold-fluid limit is exactly the same as that used in many previous studies of the cold-fluid equations. This model function is used to reduce the linearized Vlasov-Poisson equations to a second-order ordinary differential equation for the linearized electrostatic potential whose eigenvalue is the perturbation frequency.

Non-Axisymmetric Line Driven Disc Winds II - Full Velocity Gradient

NASA Astrophysics Data System (ADS)

Dyda, Sergei; Proga, Daniel

2018-05-01

We study non-axisymetric features of 3D line driven winds in the Sobolev approximation, where the optical depth is calculated using the full velocity gradient. We find that non-axisymmetric density features, so called clumps, form primarily at the base of the wind on super-Sobolev length scales. The density of clumps differs by a factor of ˜3 from the azimuthal average, the magnitude of their velocity dispersion is comparable to the flow velocity and they produce ˜20% variations in the column density. Clumps may be observable because differences in density produce enhancements in emission and absorption profiles or through their velocity dispersion which enhances line broadening.

Effect of cell density on adipogenic differentiation of mesenchymal stem cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Hongxu; Biomaterials Center, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044; Guo, Likun

2009-04-10

The effect of cell density on the adipogenic differentiation of human bone marrow-derived mesenchymal stem cells (MSCs) was investigated by using a patterning technique to induce the formation of a cell density gradient on a micropatterned surface. The adipogenic differentiation of MSCs at a density gradient from 5 x 10{sup 3} to 3 x 10{sup 4} cells/cm{sup 2} was examined. Lipid vacuoles were observed at all cell densities after 1-3 weeks of culture in adipogenic differentiation medium although the lipid vacuoles were scarce at the low cell density and abundant at the high cell density. Real-time RT-PCR analysis showed thatmore » adipogenesis marker genes encoding peroxisome proliferator-activated receptor {gamma}2 (PPAR{gamma}2), lipoprotein lipase (LPL), and fatty acid binding protein-4 (FABP4) were detected in the MSCs cultured at all cell densities. The results suggest that there was no apparent effect of cell density on the adipogenic differentiation of human MSCs.« less

Gradients and anisotropies of high energy cosmic rays in the outer heliosphere

NASA Technical Reports Server (NTRS)

Fillius, W.; Roelof, E. C.; Smith, E. J.; Wood, D.; Ip, W. H.

1985-01-01

Two cosmic rays which pass through the same point going in opposite directions will, in the absence of scattering and inhomogeneities in the magnetic field, trace helices about adjacent flux tubes, whose centerlines are separated by one gyrodiameter. A directional anisotropy at the point suggests a difference in the number of cosmic rays loading the two flux tubes; that is, a density gradient over the baseline of a gyrodiameter. Previous studies at lower energies have shown that the cosmic ray density gradients vary in time and space. It is suggested that the radial gradient associated with solar cycle modulation is supported largely by narrow barriers which encircle the sun and propagate outward with the solar wind. If so, the anisotropy is a desirable way to detect spatial gradients, because it can be associated with the local solar wind and magnetic field conditions. Anisotropic measurements made by Cerenkov detectors on Pioneers 10 and 11 were studied. It was found that local anisotropy varies greatly, but that the long term average is consistent with the global radial gradient measured between two spacecraft over a baseline of many AU.

Quantum Monte Carlo Simulations of the Quartz to Stishovite Transition in SiO2

NASA Astrophysics Data System (ADS)

Cohen, R. E.; Towler, Mike; Lopez Rios, Pablo; Drummond, Neil; Needs, Richard

2007-03-01

The quartz-stishovite transition has been a long standing problem for density functional theory (DFT). Although conventional DFT computations within the local density approximation (LDA) give reasonably good properties of silica phases individually, they do not give the energy difference between quartz and stishovite accurately. The LDA gives stishovite as a lower energy structure than quartz at zero pressure, which is incorrect. The generalized gradient approximation (GGA) has been shown to give the correct energy difference between quartz and stishovite (about 0.5 eV/formula unit) (Hamann, PRL 76, 660, 1996; Zupan et al., PRB 58, 11266, 1998), and it was generally thought that the GGA was simply a better approximation than the LDA. However, closer inspection shows that other properties are not better for the GGA than the LDA, so there is room for improvement. A new density functional that is an improvement for most materials unfortunately does not improve the quartz-stishovite transition (Wu and Cohen, PRB 73, 235116, 2006). We are performing QMC computations using the CASINO code to obtain the accurate energy difference between quartz and stishovite to obtain more accurate high pressure properties, and to better understand the errors on DFT and how DFT can be improved.

Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional

NASA Astrophysics Data System (ADS)

Shahi, Chandra; Sun, Jianwei; Perdew, John P.

2018-03-01

Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under ambient conditions. Upon application of pressure, they undergo structural phase transitions to more closely packed structures, sometimes metallic phases. We have performed density functional calculations using projector augmented wave (PAW) pseudopotentials to determine the transition pressures for these transitions within the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA. LDA underestimates the transition pressure for most of the studied materials. PBE under- or overestimates in many cases. SCAN typically corrects the errors of LDA and PBE for the transition pressure. The accuracy of SCAN is comparable to that of computationally expensive methods like the hybrid functional HSE06, the random phase approximation (RPA), and quantum Monte Carlo (QMC), in cases where calculations with these methods have been reported, but at a more modest computational cost. The improvement from LDA to PBE to SCAN is especially clearcut and dramatic for covalent semiconductor-metal transitions, as for Si and Ge, where it reflects the increasing relative stabilization of the covalent semiconducting phases under increasing functional sophistication.

Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

2013-05-01

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P21/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Pressure induced structural phase transition in solid oxidizer KClO3: a first-principles study.

PubMed

Yedukondalu, N; Ghule, Vikas D; Vaitheeswaran, G

2013-05-07

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P2(1)/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Ab initio study on rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in low-temperature Cmma phase

NASA Astrophysics Data System (ADS)

Eryigit, Resul; Gurel, Tanju; Erturk, Esra; Lukoyanov, A. V.; Akcay, Guven; Anisimov, V. I.

2014-03-01

We present density functional theory calculations on iron-based pnictides RFeAsO (R = Pr, Nd, Sm, Gd). The calculations have been carried out using plane-waves and projector augmented wave (PAW) pseudopotential approach. Structural, magnetic and electronic properties are studied within generalized gradient approximation (GGA) and also within GGA+U in order to investigate the influence of electron correlation effects. Low-temperature Cmma structure is fully optimized by GGA considering both non-magnetic and magnetic cells. We have found that spin-polarized structure improves the agreement with experiments on equilibrium lattice parameters, particularly c lattice parameter and Fe-As bond-lengths. Electronic band structure, total density of states, and spin-dependent orbital-resolved density of states are also analyzed in the frameworks of GGA and GGA+U and discussed. For all materials, by including on-site Coulomb correction, rare earth 4f states move away from the Fermi level and the Fermi level features of the systems are found to be mostly defined by the 3d electron-electron correlations in Fe. This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK Project No. TBAG-111T796) and the Russian Foundation for Basic Research (Project No. 12-02-91371-CT_a).

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2014 CFR

2014-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2011 CFR

2011-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2012 CFR

2012-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2013 CFR

2013-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

Evaluation of Density Corrections to Methane Fluxes Measured by Open-Path Eddy Covariance over Contrasting Landscapes

NASA Astrophysics Data System (ADS)

Chamberlain, Samuel D.; Verfaillie, Joseph; Eichelmann, Elke; Hemes, Kyle S.; Baldocchi, Dennis D.

2017-11-01

Corrections accounting for air density fluctuations due to heat and water vapour fluxes must be applied to the measurement of eddy-covariance fluxes when using open-path sensors. Experimental tests and ecosystem observations have demonstrated the important role density corrections play in accurately quantifying carbon dioxide (CO2) fluxes, but less attention has been paid to evaluating these corrections for methane (CH4) fluxes. We measured CH4 fluxes with open-path sensors over a suite of sites with contrasting CH4 emissions and energy partitioning, including a pavement airfield, two negligible-flux ecosystems (drained alfalfa and pasture), and two high-flux ecosystems (flooded wetland and rice). We found that density corrections successfully re-zeroed fluxes in negligible-flux sites; however, slight overcorrection was observed above pavement. The primary impact of density corrections varied over negligible- and high-flux ecosystems. For negligible-flux sites, corrections led to greater than 100% adjustment in daily budgets, while these adjustments were only 3-10% in high-flux ecosystems. The primary impact to high-flux ecosystems was a change in flux diel patterns, which may affect the evaluation of relationships between biophysical drivers and fluxes if correction bias exists. Additionally, accounting for density effects to high-frequency CH4 fluctuations led to large differences in observed CH4 flux cospectra above negligible-flux sites, demonstrating that similar adjustments should be made before interpreting CH4 cospectra for comparable ecosystems. These results give us confidence in CH4 fluxes measured by open-path sensors, and demonstrate that density corrections play an important role in adjusting flux budgets and diel patterns across a range of ecosystems.

Downward continuation of the free-air gravity anomalies to the ellipsoid using the gradient solution and terrain correction: An attempt of global numerical computations

NASA Technical Reports Server (NTRS)

Wang, Y. M.

1989-01-01

The formulas for the determination of the coefficients of the spherical harmonic expansion of the disturbing potential of the earth are defined for data given on a sphere. In order to determine the spherical harmonic coefficients, the gravity anomalies have to be analytically downward continued from the earth's surface to a sphere-at least to the ellipsoid. The goal is to continue the gravity anomalies from the earth's surface downward to the ellipsoid using recent elevation models. The basic method for the downward continuation is the gradient solution (the g sub 1 term). The terrain correction was also computed because of the role it can play as a correction term when calculating harmonic coefficients from surface gravity data. The fast Fourier transformation was applied to the computations.

High density, optically corrected, micro-channel cooled, v-groove monolithic laser diode array

DOEpatents

Freitas, B.L.

1998-10-27

An optically corrected, micro-channel cooled, high density laser diode array achieves stacking pitches to 33 bars/cm by mounting laser diodes into V-shaped grooves. This design will deliver > 4kW/cm{sup 2} of directional pulsed laser power. This optically corrected, micro-channel cooled, high density laser is usable in all solid state laser systems which require efficient, directional, narrow bandwidth, high optical power density pump sources. 13 figs.

An analysis of the gradient-induced electric fields and current densities in human models when situated in a hybrid MRI-LINAC system

NASA Astrophysics Data System (ADS)

Liu, Limei; Trakic, Adnan; Sanchez-Lopez, Hector; Liu, Feng; Crozier, Stuart

2014-01-01

MRI-LINAC is a new image-guided radiotherapy treatment system that combines magnetic resonance imaging (MRI) with a linear accelerator (LINAC) in a single unit. One drawback is that the pulsing of the split gradient coils of the system induces an electric field and currents in the patient which need to be predicted and evaluated for patient safety. In this novel numerical study the in situ electric fields and associated current densities were evaluated inside tissue-accurate male and female human voxel models when a number of different split-geometry gradient coils were operated. The body models were located in the MRI-LINAC system along the axial and radial directions in three different body positions. Each model had a region of interest (ROI) suitable for image-guided radiotherapy. The simulation results show that the amplitudes and distributions of the field and current density induced by different split x-gradient coils were similar with one another in the ROI of the body model, but varied outside of the region. The fields and current densities induced by a split classic coil with the surface unconnected showed the largest deviation from those given by the conventional non-split coils. Another finding indicated that the distributions of the peak current densities varied when the body position, orientation or gender changed, while the peak electric fields mainly occurred in the skin and fat tissues.

fNL‑gNL mixing in the matter density field at higher orders

NASA Astrophysics Data System (ADS)

Gressel, Hedda A.; Bruni, Marco

2018-06-01

In this paper we examine how primordial non-Gaussianity contributes to nonlinear perturbative orders in the expansion of the density field at large scales in the matter dominated era. General Relativity is an intrinsically nonlinear theory, establishing a nonlinear relation between the metric and the density field. Representing the metric perturbations with the curvature perturbation ζ, it is known that nonlinearity produces effective non-Gaussian terms in the nonlinear perturbations of the matter density field δ, even if the primordial ζ is Gaussian. Here we generalise these results to the case of a non-Gaussian primordial ζ. Using a standard parametrization of primordial non-Gaussianity in ζ in terms of fNL, gNL, hNL\\ldots , we show how at higher order (from third and higher) nonlinearity also produces a mixing of these contributions to the density field at large scales, e.g. both fNL and gNL contribute to the third order in δ. This is the main result of this paper. Our analysis is based on the synergy between a gradient expansion (aka long-wavelength approximation) and standard perturbation theory at higher order. In essence, mathematically the equations for the gradient expansion are equivalent to those of first order perturbation theory, thus first-order results convert into gradient expansion results and, vice versa, the gradient expansion can be used to derive results in perturbation theory at higher order and large scales.

Comparison of energy efficiency and power density in pressure retarded osmosis and reverse electrodialysis.

PubMed

Yip, Ngai Yin; Elimelech, Menachem

2014-09-16

Pressure retarded osmosis (PRO) and reverse electrodialysis (RED) are emerging membrane-based technologies that can convert chemical energy in salinity gradients to useful work. The two processes have intrinsically different working principles: controlled mixing in PRO is achieved by water permeation across salt-rejecting membranes, whereas RED is driven by ion flux across charged membranes. This study compares the energy efficiency and power density performance of PRO and RED with simulated technologically available membranes for natural, anthropogenic, and engineered salinity gradients (seawater-river water, desalination brine-wastewater, and synthetic hypersaline solutions, respectively). The analysis shows that PRO can achieve both greater efficiencies (54-56%) and higher power densities (2.4-38 W/m(2)) than RED (18-38% and 0.77-1.2 W/m(2)). The superior efficiency is attributed to the ability of PRO membranes to more effectively utilize the salinity difference to drive water permeation and better suppress the detrimental leakage of salts. On the other hand, the low conductivity of currently available ion exchange membranes impedes RED ion flux and, thus, constrains the power density. Both technologies exhibit a trade-off between efficiency and power density: employing more permeable but less selective membranes can enhance the power density, but undesired entropy production due to uncontrolled mixing increases and some efficiency is sacrificed. When the concentration difference is increased (i.e., natural → anthropogenic → engineered salinity gradients), PRO osmotic pressure difference rises proportionally but not so for RED Nernst potential, which has logarithmic dependence on the solution concentration. Because of this inherently different characteristic, RED is unable to take advantage of larger salinity gradients, whereas PRO power density is considerably enhanced. Additionally, high solution concentrations suppress the Donnan exclusion effect of the charged RED membranes, severely reducing the permselectivity and diminishing the energy conversion efficiency. This study indicates that PRO is more suitable to extract energy from a range of salinity gradients, while significant advancements in ion exchange membranes are likely necessary for RED to be competitive with PRO.

Comparison of Energy Efficiency and Power Density in Pressure Retarded Osmosis and Reverse Electrodialysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yip, NY; Elimelech, M

Pressure retarded osmosis (PRO) and reverse electrodialysis (RED) are emerging membrane-based technologies that can convert chemical energy in salinity gradients to useful work. The two processes have intrinsically different working principles: controlled mixing in PRO is achieved by water permeation across salt-rejecting membranes, whereas RED is driven by ion flux across charged membranes. This study compares the energy efficiency and power density performance of PRO and RED with simulated technologically available membranes for natural, anthropogenic, and engineered salinity gradients (seawater-river water, desalination brine-wastewater, and synthetic hypersaline solutions, respectively). The analysis shows that PRO can achieve both greater efficiencies (54-56%) andmore » higher power densities (2.4-38 W/m(2)) than RED (18-38% and 0.77-1.2 W/m(2)). The superior efficiency is attributed to the ability of PRO membranes to more effectively utilize the salinity difference to drive water permeation and better suppress the detrimental leakage of salts. On the other hand, the low conductivity of currently available ion exchange membranes impedes RED ion flux and, thus, constrains the power density. Both technologies exhibit a trade-off between efficiency and power density: employing more permeable but less selective membranes can enhance the power density, but undesired entropy production due to uncontrolled mixing increases and some efficiency is sacrificed. When the concentration difference is increased (i.e., natural -> anthropogenic -> engineered salinity gradients), PRO osmotic pressure difference rises proportionally but not so for RED Nernst potential, which has logarithmic dependence on the solution concentration. Because of this inherently different characteristic, RED is unable to take advantage of larger salinity gradients, whereas PRO power density is considerably enhanced. Additionally, high solution concentrations suppress the Donnan exclusion effect of the charged RED membranes, severely reducing the permselectivity and diminishing the energy conversion efficiency. This study indicates that PRO is more suitable to extract energy from a range of salinity gradients, while significant advancements in ion exchange membranes are likely necessary for RED to be competitive with PRO.« less

Calculated in situ rock density from gravity observations, UA-1 (Cannikin) emplacement hole, Amchitka Island, Alaska

USGS Publications Warehouse

Healey, D.L.

1971-01-01

Gravity observations were made on the ground surface and at a depth of 5,854 feet in drill hole UA-1. Two attempts to measure the free-air gradient utilizing the headframe over the drill hole were unsuccessful owing to mechanical vibrations in the structure. Because of the uncertainty in the measured free-air gradients these values were discarded and the average value (0.09406 mgal/ft) was used in the calculations. The calculated in situ bulk density is 2.36 g/cc. The weighted average bulk density determined from 47 core samples taken in the adjacent UAE-1 drill hole is also 2.36 g/cc. An analysis of selected portions of density logs provides an in situ bulk density of 2.37 g/cc.

Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder

NASA Astrophysics Data System (ADS)

de Silva, Piotr; Corminboeuf, Clémence

2015-09-01

We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)]. The functional does not depend on either the kinetic energy density or the density Laplacian; therefore, it opens a new class of meta-GGA functionals. By construction, our meta-GGA yields exact exchange and correlation energy for the hydrogen atom and recovers the second order gradient expansion for exchange in the slowly varying limit. We show that for molecular systems, overall performance is better than non-empirical GGAs. For atomization energies, performance is on par with revTPSS, without any dependence on Kohn-Sham orbitals.

A novel consistent and well-balanced algorithm for simulations of multiphase flows on unstructured grids

NASA Astrophysics Data System (ADS)

Patel, Jitendra Kumar; Natarajan, Ganesh

2017-12-01

We discuss the development and assessment of a robust numerical algorithm for simulating multiphase flows with complex interfaces and high density ratios on arbitrary polygonal meshes. The algorithm combines the volume-of-fluid method with an incremental projection approach for incompressible multiphase flows in a novel hybrid staggered/non-staggered framework. The key principles that characterise the algorithm are the consistent treatment of discrete mass and momentum transport and the similar discretisation of force terms appearing in the momentum equation. The former is achieved by invoking identical schemes for convective transport of volume fraction and momentum in the respective discrete equations while the latter is realised by representing the gravity and surface tension terms as gradients of suitable scalars which are then discretised in identical fashion resulting in a balanced formulation. The hybrid staggered/non-staggered framework employed herein solves for the scalar normal momentum at the cell faces, while the volume fraction is computed at the cell centroids. This is shown to naturally lead to similar terms for pressure and its correction in the momentum and pressure correction equations respectively, which are again treated discretely in a similar manner. We show that spurious currents that corrupt the solution may arise both from an unbalanced formulation where forces (gravity and surface tension) are discretised in dissimilar manner and from an inconsistent approach where different schemes are used to convect the mass and momentum, with the latter prominent in flows which are convection-dominant with high density ratios. Interestingly, the inconsistent approach is shown to perform as well as the consistent approach even for high density ratio flows in some cases while it exhibits anomalous behaviour for other scenarios, even at low density ratios. Using a plethora of test problems of increasing complexity, we conclusively demonstrate that the consistent transport and balanced force treatment results in a numerically stable solution procedure and physically consistent results. The algorithm proposed in this study qualifies as a robust approach to simulate multiphase flows with high density ratios on unstructured meshes and may be realised in existing flow solvers with relative ease.

Eddy current correction in volume-localized MR spectroscopy

NASA Technical Reports Server (NTRS)

Lin, C.; Wendt, R. E. 3rd; Evans, H. J.; Rowe, R. M.; Hedrick, T. D.; LeBlanc, A. D.

1994-01-01

The quality of volume-localized magnetic resonance spectroscopy is affected by eddy currents caused by gradient switching. Eddy currents can be reduced with improved gradient systems; however, it has been suggested that the distortion due to eddy currents can be compensated for during postprocessing with a single-frequency reference signal. The authors propose modifying current techniques for acquiring the single-frequency reference signal by using relaxation weighting to reduce interference from components that cannot be eliminated by digital filtering alone. Additional sequences with T1 or T2 weighting for reference signal acquisition are shown to have the same eddy current characteristics as the original signal without relaxation weighting. The authors also studied a new eddy current correction method that does not require a single-frequency reference signal. This method uses two free induction decays (FIDs) collected from the same volume with two sequences with opposite gradients. Phase errors caused by eddy currents are opposite in these two FIDs and can be canceled completely by combining the FIDs. These methods were tested in a phantom. Eddy current distortions were corrected, allowing quantitative measurement of structures such as the -CH = CH- component, which is otherwise undetectable.

Experiment study of mud to the moving process influent about viscous debris flow along slope

NASA Astrophysics Data System (ADS)

Jun, JiXian; Ying, Liang; Li, Pan Hua; Qiang, OuGuo

2018-01-01

Mud is the main component of viscous debris flow. The physical model experiments of viscous debris flow were carried out through the mixing mud with different density and fixed components of coarse particles. The width, longitudinal movement distance and motion velocity were recorded by video cameras during experiment. Through viscous debris flow physical model experiments, the influence of mud to transverse width, longitudinal movement distance and motion velocity was discussed. The physical model experiment results show that the motion forms change from inviscid particle flow to viscous debris flow and to the whole mass sliding with the increase of mud density; the width and the length along the slope decrease with mud density increasing; the movement process has classified phenomena about viscous debris flow composed by different mud densities: the velocity increases rapidly with time and the change gradient is steady when the density of mud is lower than 1.413g/cm3; the movement process can be divided into two stages when the density of mud is higher than 1.413g/cm3: the movement velocity is lower and the gradient change is small in the initial stage; but in the second stage, the movement velocity increases quickly, and the gradient is higher than the first stage, and with steady value.

Line length dependence of threshold current density and driving force in eutectic SnPb and SnAgCu solder electromigration

NASA Astrophysics Data System (ADS)

Yoon, Min-Seung; Ko, Min-Ku; Kim, Bit-Na; Kim, Byung-Joon; Park, Yong-Bae; Joo, Young-Chang

2008-04-01

The relationship between the threshold current density and the critical line length in eutectic SnPb and SnAgCu electromigrations were examined using solder lines with the various lengths ranging from 100to1000μm. When the electron wind-force was balanced by the back-stress gradient force, the net flux of electromigration is zero, at which the current density and line length are defined as the threshold current density and the critical length, respectively. It was found that in SnAgCu electromigration, the 1/L dependence on the threshold current density showed good agreement, whereas the threshold current densities of the eutectic SnPb deviated from the 1/L dependence. The balance between the electron wind-force and the back-stress gradient force was the main factor determining the threshold product of SnAgCu electromigration. On the other hand, in the case of eutectic SnPb, the chemical driving force is contributed as a back-flux force in addition to the back-stress gradient force. The existence of the chemical driving force was caused by the nonequilibrium Pb concentration inside the Pb-rich phases between the cathode and anode during the electromigration procedure.

Molecular Diagnostics of the Internal Motions of Massive Cores

NASA Astrophysics Data System (ADS)

Pineda, Jorge; Velusamy, T.; Goldsmith, P.; Li, D.; Peng, R.; Langer, W.

2009-12-01

We present models of the internal kinematics of massive cores in the Orion molecular cloud. We use a sample of cores studied by Velusamy et al. (2008) that show red, blue, and no asymmetry in their HCO+ line profiles in equal proportion, and which therefore may represent a sample of cores in different kinematic states. We use the radiative transfer code RATRAN (Hogerheijde & van der Tak 2000) to model several transitions of HCO+ and H13CO+ as well as the dust continuum emission, of a spherical model cloud with radial density, temperature, and velocity gradients. We find that an excitation and velocity gradients are prerequisites to reproduce the observed line profiles. We use the dust continuum emission to constrain the density and temperature gradients. This allows us to narrow down the functional forms of the velocity gradient giving us the opportunity to test several theoretical predictions of velocity gradients produced by the effect of magnetic fields (e.g. Tassis et. al. 2007) and turbulence (e.g. Vasquez-Semanedi et al 2007).

Ion temperature gradient mode driven solitons and shocks

NASA Astrophysics Data System (ADS)

Zakir, U.; Adnan, Muhammad; Haque, Q.; Qamar, Anisa; Mirza, Arshad M.

2016-04-01

Ion temperature gradient (ITG) driven solitons and shocks are studied in a plasma having gradients in the equilibrium number density and equilibrium ion temperature. In the linear regime, it is found that the ion temperature and the ratio of the gradient scale lengths, ηi=Ln/LT , affect both the real frequency and the growth rate of the ITG driven wave instability. In the nonlinear regime, for the first time we derive a Korteweg de Vries-type equation for the ITG mode, which admits solitary wave solution. It is found that the ITG mode supports only compressive solitons. Further, it is noticed that the soliton amplitude and width are sensitive to the parameter ηi=Ln/LT . Second, in the presence of dissipation in the system, we obtain a Burger type equation, which admits the shock wave solution. This work may be useful to understand the low frequency electrostatic modes in inhomogeneous electron-ion plasma having density and ion temperature gradients. For illustration, the model has been applied to tokamak plasma.

Density Waves in Saturn's Rings from Cassini Radio Occultations

NASA Astrophysics Data System (ADS)

French, R. G.; Rappaport, N. J.; Marouf, E. A.; McGhee, C. A.

2005-12-01

The Cassini Radio Science Team conducted a set of optimized diametric occultations by Saturn and its rings from May to September 2005, providing 11 separate probes of Saturn's ionosphere and atmosphere, and 12 optical depth profiles of the complete ring system. Each event was observed by the stations of the Deep Space Net (DSN) at three radio frequencies (S, X, Ka bands, with corresponding wavelengths of ? = 13, 3.6, and 0.9 cm). Very accurate pointing by the spacecraft and ground antennas resulted in stable baseline signal levels, and the relatively large ring opening angle (B=19-25°) permitted us to probe even quite dense ring regions with excellent SNR. The RSS occultation technique enables us to recover very fine detailed radial structure by correcting for diffraction effects. Multiple occultation chords, covering a variety of ring longitudes and ring opening angles, reveal the structure of the rings in remarkable detail, including density and bending waves, satellite wakes, and subtle variations at the 100-m radius scale. Janus and Epimetheus are responsible for a particularly rich set of density waves, and their coorbital interactions result in a complex interplay of time-variable ring structure over the 8-year libration period of the two satellites. We compare the first-order 2:1, 4:3, 5:4, and 6:5 coorbital density waves from multiple occultation chords to linear density wave models based on a dynamical model of the orbital exchange between the moons. From the observed dispersion relation of the wave crests, we infer the surface mass density and eccentricity gradient of particle streamlines, and match the detailed shapes of the wave crests using a non-linear analysis. Second-order coorbital features are also evident, and there are even hints of third-order density waves in the high SNR radio occultation data.

Method of accelerating photons by a relativistic plasma wave

DOEpatents

Dawson, John M.; Wilks, Scott C.

1990-01-01

Photons of a laser pulse have their group velocity accelerated in a plasma as they are placed on a downward density gradient of a plasma wave of which the phase velocity nearly matches the group velocity of the photons. This acceleration results in a frequency upshift. If the unperturbed plasma has a slight density gradient in the direction of propagation, the photon frequencies can be continuously upshifted to significantly greater values.

Development of a vector-tensor system to measure the absolute magnetic flux density and its gradient in magnetically shielded rooms.

PubMed

Voigt, J; Knappe-Grüneberg, S; Gutkelch, D; Haueisen, J; Neuber, S; Schnabel, A; Burghoff, M

2015-05-01

Several experiments in fundamental physics demand an environment of very low, homogeneous, and stable magnetic fields. For the magnetic characterization of such environments, we present a portable SQUID system that measures the absolute magnetic flux density vector and the gradient tensor. This vector-tensor system contains 13 integrated low-critical temperature (LTc) superconducting quantum interference devices (SQUIDs) inside a small cylindrical liquid helium Dewar with a height of 31 cm and 37 cm in diameter. The achievable resolution depends on the flux density of the field under investigation and its temporal drift. Inside a seven-layer mu-metal shield, an accuracy better than ±23 pT for the components of the static magnetic field vector and ±2 pT/cm for each of the nine components of the gradient tensor is reached by using the shifting method.

Development of a vector-tensor system to measure the absolute magnetic flux density and its gradient in magnetically shielded rooms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Voigt, J.; Knappe-Grüneberg, S.; Gutkelch, D.

2015-05-15

Several experiments in fundamental physics demand an environment of very low, homogeneous, and stable magnetic fields. For the magnetic characterization of such environments, we present a portable SQUID system that measures the absolute magnetic flux density vector and the gradient tensor. This vector-tensor system contains 13 integrated low-critical temperature (LTc) superconducting quantum interference devices (SQUIDs) inside a small cylindrical liquid helium Dewar with a height of 31 cm and 37 cm in diameter. The achievable resolution depends on the flux density of the field under investigation and its temporal drift. Inside a seven-layer mu-metal shield, an accuracy better than ±23more » pT for the components of the static magnetic field vector and ±2 pT/cm for each of the nine components of the gradient tensor is reached by using the shifting method.« less

Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ringholm, Magnus; Ruud, Kenneth; Bast, Radovan

We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields,more » reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.« less

How mesoscopic staircases condense to macroscopic barriers in confined plasma turbulence

NASA Astrophysics Data System (ADS)

Ashourvan, Arash; Diamond, P. H.

2016-11-01

This Rapid Communication sets forth the mechanism by which mesoscale staircase structures condense to form macroscopic states of enhanced confinement. Density, vorticity, and turbulent potential enstrophy are the variables for this model. Formation of the staircase structures is due to inhomogeneous mixing of (generalized) potential vorticity (PV). Such mixing results in the local sharpening of density and vorticity gradients. When PV gradients steepen, the density staircase structure develops into a lattice of mesoscale "jumps" and "steps," which are, respectively, regions of local gradient steepening and flattening. The jumps then merge and migrate in radius, leading to the emergence of a new macroscale profile structure, so indicating that profile self-organization is a global process, which may be described by a local, but nonlinear model. This work predicts and demonstrates how mesoscale condensation of staircases leads to global states of enhanced confinement.

Structural optimization with approximate sensitivities

NASA Technical Reports Server (NTRS)

Patnaik, S. N.; Hopkins, D. A.; Coroneos, R.

1994-01-01

Computational efficiency in structural optimization can be enhanced if the intensive computations associated with the calculation of the sensitivities, that is, gradients of the behavior constraints, are reduced. Approximation to gradients of the behavior constraints that can be generated with small amount of numerical calculations is proposed. Structural optimization with these approximate sensitivities produced correct optimum solution. Approximate gradients performed well for different nonlinear programming methods, such as the sequence of unconstrained minimization technique, method of feasible directions, sequence of quadratic programming, and sequence of linear programming. Structural optimization with approximate gradients can reduce by one third the CPU time that would otherwise be required to solve the problem with explicit closed-form gradients. The proposed gradient approximation shows potential to reduce intensive computation that has been associated with traditional structural optimization.

Leaf dynamics in growth and reproduction of Xanthium canadense as influenced by stand density

PubMed Central

Ogawa, Takahiro; Oikawa, Shimpei; Hirose, Tadaki

2015-01-01

Background and Aims Leaf longevity is controlled by the light gradient in the canopy and also by the nitrogen (N) sink strength in the plant. Stand density may influence leaf dynamics through its effects on light gradient and on plant growth and reproduction. This study tests the hypothesis that the control by the light gradient is manifested more in the vegetative period, whereas the opposite is true when the plant becomes reproductive and develops a strong N sink. Methods Stands of Xanthium canadense were established at two densities. Emergence, growth and death of every leaf on the main stem and branches, and plant growth and N uptake were determined from germination to full senescence. Mean residence time and dry mass productivity were calculated per leaf number, leaf area, leaf mass and leaf N (collectively termed ‘leaf variables’) in order to analyse leaf dynamics and its effect on plant growth. Key Results Branching and reproductive activities were higher at low than at high density. Overall there was no significant difference in mean residence time of leaf variables between the two stands. However, early leaf cohorts on the main stem had a longer retention time at low density, whereas later cohorts had a longer retention time at high density. Branch leaves emerged earlier and tended to live longer at low than at high density. Leaf efficiencies, defined as carbon export per unit investment of leaf variables, were higher at low density in all leaf variables except for leaf number. Conclusions In the vegetative phase of plant growth, the light gradient strongly controls leaf longevity, whereas later the effects of branching and reproductive activities become stronger and over-rule the effect of light environment. As leaf N supports photosynthesis and also works as an N source for plant development, N use is pivotal in linking leaf dynamics with plant growth and reproduction. PMID:26248476

Neoclassical, semi-collisional tearing mode theory in an axisymmetric torus

NASA Astrophysics Data System (ADS)

Connor, J. W.; Hastie, R. J.; Helander, P.

2017-12-01

A set of layer equations for determining the stability of semi-collisional tearing modes in an axisymmetric torus, incorporating neoclassical physics, in the small ion Larmor radius limit, is provided. These can be used as an inner layer module for inclusion in numerical codes that asymptotically match the layer to toroidal calculations of the tearing mode stability index, \\prime $ . They are more complete than in earlier work and comprise equations for the perturbed electron density and temperature, the ion temperature, Ampère's law and the vorticity equation, amounting to a twelvth-order set of radial differential equations. While the toroidal geometry is kept quite general when treating the classical and Pfirsch-Schlüter transport, parallel bootstrap current and semi-collisional physics, it is assumed that the fraction of trapped particles is small for the banana regime contribution. This is to justify the use of a model collision term when acting on the localised (in velocity space) solutions that remain after the Spitzer solutions have been exploited to account for the bulk of the passing distributions. In this respect, unlike standard neoclassical transport theory, the calculation involves the second Spitzer solution connected with a parallel temperature gradient, because this stability problem involves parallel temperature gradients that cannot occur in equilibrium toroidal transport theory. Furthermore, a calculation of the linearised neoclassical radial transport of toroidal momentum for general geometry is required to complete the vorticity equation. The solutions of the resulting set of equations do not match properly to the ideal magnetohydrodynamic (MHD) equations at large distances from the layer, and a further, intermediate layer involving ion corrections to the electrical conductivity and ion parallel thermal transport is invoked to achieve this matching and allow one to correctly calculate the layer \\prime $ .

Analytic non-Maxwellian electron velocity distribution function in a Hall discharge plasma

NASA Astrophysics Data System (ADS)

Shagayda, Andrey; Tarasov, Alexey

2017-10-01

The electron velocity distribution function in the low-pressure discharges with the crossed electric and magnetic fields, which occur in magnetrons, plasma accelerators, and Hall thrusters with a closed electron drift, is not Maxwellian. A deviation from equilibrium is caused by a large electron mean free path relative to the Larmor radius and the size of the discharge channel. In this study, we derived in the relaxation approximation the analytical expression of the electron velocity distribution function in a weakly ionized Lorentz plasma with the crossed electric and magnetic fields in the presence of the electron density and temperature gradients in the direction of the electric field. The solution was obtained in the stationary approximation far from boundary surfaces, when diffusion and mobility are determined by the classical effective collision frequency of electrons with ions and atoms. The moments of the distribution function including the average velocity, the stress tensor, and the heat flux were calculated and compared with the classical hydrodynamic expressions. It was shown that a kinetic correction to the drift velocity stems from a contribution of the off-diagonal component of the stress tensor. This correction becomes essential if the drift velocity in the crossed electric and magnetic fields would be comparable to the thermal velocity of electrons. The electron temperature has three different components at a nonzero effective collision frequency and two different components in the limit when the collision frequency tends to zero. It is shown that, in the presence of ionization collisions, the components of the heat flux have additives that are not related to the temperature gradient, and arise because of the electron drift.

Effect of higher implant density on curve correction in dystrophic thoracic scoliosis secondary to neurofibromatosis Type 1.

PubMed

Li, Yang; Yuan, Xinxin; Sha, Shifu; Liu, Zhen; Zhu, Weiguo; Qiu, Yong; Wang, Bin; Yu, Yang; Zhu, Zezhang

2017-10-01

OBJECTIVE The aim of this study was to investigate how implant density affects radiographic results and clinical outcomes in patients with dystrophic scoliosis secondary to neurofibromatosis Type 1 (NF1). METHODS A total of 41 patients with dystrophic scoliosis secondary to NF1 who underwent 1-stage posterior correction between June 2011 and December 2013 were included. General information about patients was recorded, as were preoperative and postoperative scores from Scoliosis Research Society (SRS)-22 questionnaires. Pearson correlation analysis was used to analyze the associations among implant density, coronal Cobb angle correction rate and correction loss at last follow-up, change of sagittal curve, and apical vertebral translation. Patients were then divided into 2 groups: those with low-density and those with high-density implants. Independent-sample t-tests were used to compare demographic data, radiographic findings, and clinical outcomes before surgery and at last follow-up between the groups. RESULTS Significant correlations were found between the implant density and the coronal correction rate of the main curve (r = 0.505, p < 0.01) and the coronal correction loss at final follow-up (r = -0.379, p = 0.015). There was no significant correlation between implant density and change of sagittal profile (p = 0.662) or apical vertebral translation (p = 0.062). The SRS-22 scores improved in the appearance, activity, and mental health domains within both groups, but there was no difference between the groups in any of the SRS-22 domains at final follow-up (p > 0.05 for all). CONCLUSIONS Although no significant differences between the high- and low-density groups were found in any of the SRS-22 domains at final follow-up, higher implant density was correlated with superior coronal correction and less postoperative correction loss in patients with dystrophic NF1-associated scoliosis.

Evaluation of liver fat in the presence of iron with MRI using T2* correction: a clinical approach.

PubMed

Henninger, Benjamin; Benjamin, Henninger; Kremser, Christian; Christian, Kremser; Rauch, Stefan; Stefan, Rauch; Eder, Robert; Robert, Eder; Judmaier, Werner; Werner, Judmaier; Zoller, Heinz; Heinz, Zoller; Michaely, Henrik; Henrik, Michaely; Schocke, Michael; Michael, Schocke

2013-06-01

To assess magnetic resonance imaging (MRI) with conventional chemical shift-based sequences with and without T2* correction for the evaluation of steatosis hepatitis (SH) in the presence of iron. Thirty-one patients who underwent MRI and liver biopsy because of clinically suspected diffuse liver disease were retrospectively analysed. The signal intensity (SI) was calculated in co-localised regions of interest (ROIs) using conventional spoiled gradient-echo T1 FLASH in-phase and opposed-phase (IP/OP). T2* relaxation time was recorded in a fat-saturated multi-echo-gradient-echo sequence. The fat fraction (FF) was calculated with non-corrected and T2*-corrected SIs. Results were correlated with liver biopsy. There was significant difference (P < 0.001) between uncorrected and T2* corrected FF in patients with SH and concomitant hepatic iron overload (HIO). Using 5 % as a threshold resulted in eight false negative results with uncorrected FF whereas T2* corrected FF lead to true positive results in 5/8 patients. ROC analysis calculated three threshold values (8.97 %, 5.3 % and 3.92 %) for T2* corrected FF with accuracy 84 %, sensitivity 83-91 % and specificity 63-88 %. FF with T2* correction is accurate for the diagnosis of hepatic fat in the presence of HIO. Findings of our study suggest the use of IP/OP imaging in combination with T2* correction. • Magnetic resonance helps quantify both iron and fat content within the liver • T2* correction helps to predict the correct diagnosis of steatosis hepatitis • "Fat fraction" from T2*-corrected chemical shift-based sequences accurately quantifies hepatic fat • "Fat fraction" without T2* correction underestimates hepatic fat with iron overload.

Chromatic Properties of Index of Refraction Gradients in Glass.

NASA Astrophysics Data System (ADS)

Ryan-Howard, Danette Patrice

The chromatic properties of index of refraction gradients have been predicted theoretically and verified experimentally. The use of these materials in the design of color corrected optical systems has been investigated and confirmed by the evaluation of two fabricated lenses. A model for the chromatic properties of gradient index materials has been developed. The index of refraction is calculated based on the composition of the material. Since the index of refraction and the conventional Abbe number change as a function of the composition of the glass, a gradient Abbe number and a partial dispersion are defined. Analysis of combinations of ion exchange pairs and glasses result in a wide range of gradient Abbe numbers and partial dispersions. These ranges can be further extended by using glasses which contain more than one exchange ion or by using mixed salt baths. The chromatic properties were measured with a multiple wavelength A.C. interferometer. The gradient Abbe numbers and partial dispersions for a number of samples were calculated. Evaluation of the samples showed that the index and dispersion data correlated well with that predicted by the model. Thin lens formulae for the paraxial axial color and secondary spectrum of a radial gradient singlet with curves were examined. The design of a single element 10x microscope objective verified the applicability of these formulae. The design of a two element 40x microscope objective showed that a six element diffraction limited 40x objective can be replaced with a two element system composed of one homogeneous lens and one gradient lens without sacrificing either monochromatic performance or color correction. A previously fabricated axial gradient collimator and a fabricated Wood element were evaluated. Correlation of the directly measured quantities, paraxial axial color, secondary spectrum and spherochromatism with the values predicted by the model verified that the predicted superior performance of gradient-index lenses can be obtained.

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

NASA Astrophysics Data System (ADS)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

Efficient gradient calibration based on diffusion MRI.

PubMed

Teh, Irvin; Maguire, Mahon L; Schneider, Jürgen E

2017-01-01

To propose a method for calibrating gradient systems and correcting gradient nonlinearities based on diffusion MRI measurements. The gradient scaling in x, y, and z were first offset by up to 5% from precalibrated values to simulate a poorly calibrated system. Diffusion MRI data were acquired in a phantom filled with cyclooctane, and corrections for gradient scaling errors and nonlinearity were determined. The calibration was assessed with diffusion tensor imaging and independently validated with high resolution anatomical MRI of a second structured phantom. The errors in apparent diffusion coefficients along orthogonal axes ranged from -9.2% ± 0.4% to + 8.8% ± 0.7% before calibration and -0.5% ± 0.4% to + 0.8% ± 0.3% after calibration. Concurrently, fractional anisotropy decreased from 0.14 ± 0.03 to 0.03 ± 0.01. Errors in geometric measurements in x, y and z ranged from -5.5% to + 4.5% precalibration and were likewise reduced to -0.97% to + 0.23% postcalibration. Image distortions from gradient nonlinearity were markedly reduced. Periodic gradient calibration is an integral part of quality assurance in MRI. The proposed approach is both accurate and efficient, can be setup with readily available materials, and improves accuracy in both anatomical and diffusion MRI to within ±1%. Magn Reson Med 77:170-179, 2017. © 2016 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. © 2016 Wiley Periodicals, Inc.

Efficient gradient calibration based on diffusion MRI

PubMed Central

Teh, Irvin; Maguire, Mahon L.

2016-01-01

Purpose To propose a method for calibrating gradient systems and correcting gradient nonlinearities based on diffusion MRI measurements. Methods The gradient scaling in x, y, and z were first offset by up to 5% from precalibrated values to simulate a poorly calibrated system. Diffusion MRI data were acquired in a phantom filled with cyclooctane, and corrections for gradient scaling errors and nonlinearity were determined. The calibration was assessed with diffusion tensor imaging and independently validated with high resolution anatomical MRI of a second structured phantom. Results The errors in apparent diffusion coefficients along orthogonal axes ranged from −9.2% ± 0.4% to + 8.8% ± 0.7% before calibration and −0.5% ± 0.4% to + 0.8% ± 0.3% after calibration. Concurrently, fractional anisotropy decreased from 0.14 ± 0.03 to 0.03 ± 0.01. Errors in geometric measurements in x, y and z ranged from −5.5% to + 4.5% precalibration and were likewise reduced to −0.97% to + 0.23% postcalibration. Image distortions from gradient nonlinearity were markedly reduced. Conclusion Periodic gradient calibration is an integral part of quality assurance in MRI. The proposed approach is both accurate and efficient, can be setup with readily available materials, and improves accuracy in both anatomical and diffusion MRI to within ±1%. Magn Reson Med 77:170–179, 2017. © 2016 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. PMID:26749277

Novel Biopolymers Based on an Expanded Genetic Alphabet

DTIC Science & Technology

1999-02-18

by anion-exchange HPLC with an Alltech Associates column (Macrosphere 300A WAx, 7 um, 4.6 x 250 mm), using either of the two gradients with A = 25...energetic advantage of the correct hydrogen-bonding partner, contributing to the specificity of correct nucleotide incorporation opposite 1 in the template

B1 gradient coherence selection using a tapered stripline.

PubMed

van Meerten, S G J; Tijssen, K C H; van Bentum, P J M; Kentgens, A P M

2018-01-01

Pulsed-field gradients are common in modern liquid state NMR pulse sequences. They are often used instead of phase cycles for the selection of coherence pathways, thereby decreasing the time required for the NMR experiment. Soft off-resonance pulses with a B 1 gradient result in a spatial encoding similar to that created by pulsed-field (B 0 ) gradients. In this manuscript we show that pulse sequences with pulsed-field gradients can easily be converted to one which uses off-resonance B 1 field gradient (OFFBEAT) pulses. The advantage of B 1 gradient pulses for coherence selection is that the chemical shift evolution during the pulses is (partially) suppressed. Therefore no refocusing echos are required to correct for evolution during the gradient pulses. A tapered stripline is shown to be a convenient tool for creating a well-defined gradient in the B 1 field strength. B 1 gradient coherence selection using a tapered stripline is a simple and cheap alternative to B 0 pulsed-field gradients. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Minimum Entropy Autofocus Correction of Residual Range Cell Migration

DTIC Science & Technology

2017-03-02

reduced the residual to effectively a slowly varying bias on the order of a wavelength ( ∼ 3 cm ) which has negligible impact on the image focus. Fig...Fitzgerrell, and J. Beaver , “Two- dimensional phase gradient autofocus,” Proc. SPIE, vol. 4123, pp. 162– 173, 2000. [6] D. H. Brandwood, “A complex gradient

Size and DNA distributions of electrophoretically separated cultured human kidney cells

NASA Technical Reports Server (NTRS)

Kunze, M. E.; Plank, L. D.; Todd, P. W.

1985-01-01

Electrophoretic purification of purifying cultured cells according to function presumes that the size of cycle phase of a cell is not an overriding determinant of its electrophoretic velocity in an electrophoretic separator. The size distributions and DNA distributions of fractions of cells purified by density gradient electrophoresis were determined. No systematic dependence of electrophoretic migration upward in a density gradient column upon either size or DNA content were found. It was found that human leukemia cell populations, which are more uniform function and found in all phases of the cell cycle during exponential growth, separated on a vertical sensity gradient electrophoresis column according to their size, which is shown to be strictly cell cycle dependent.

Mode transition induced by the magnetic field gradient in Hall thrusters

NASA Astrophysics Data System (ADS)

Han, Liang; Wei, Liqiu; Yu, Daren

2016-09-01

A mode transition phenomenon was found in Hall thrusters, which was induced by the increase of the magnetic field gradient. In the transition process, we observed experimentally that there have been obvious changes in the oscillation, the mean value of the discharge current, the thrust, the anode efficiency, and the plume pattern. The shifting and compression of the high magnetic field causes the electron density in the discharge channel to decrease and the ionization zone to move towards the exit plane. This also corresponds to a low atom density in the discharge channel, resulting in a loss of stability of the ionization at a high magnetic field gradient, which presents the transition of the discharge mode.

High-Beta Electromagnetic Turbulence in LAPD Plasmas

NASA Astrophysics Data System (ADS)

Rossi, G.; Carter, T. A.; Pueschel, M. J.; Jenko, F.; Told, D.; Terry, P. W.

2015-11-01

The introduction of a new LaB6 cathode plasma source in the Large Plasma Device has enabled the study of pressure-gradient-driven turbulence and transport variations at significantly higher plasma β. Density fluctuations are observed to decrease with increasing β while magnetic fluctuations increase. Furthermore, the perpendicular magnetic fluctuations are seen to saturate while parallel (compressional) magnetic fluctuations increase continuously with β. These observations are compared to linear and nonlinear simulations with the GENE code. The results are consistent with the linear excitation of a Gradient-driven Drift Coupling mode (GDC) which relies on grad-B drift due to parallel magnetic fluctuations and can be driven by density or temperature gradients.

Motion of vortices in inhomogeneous Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Groszek, Andrew J.; Paganin, David M.; Helmerson, Kristian; Simula, Tapio P.

2018-02-01

We derive a general and exact equation of motion for a quantized vortex in an inhomogeneous two-dimensional Bose-Einstein condensate. This equation expresses the velocity of a vortex as a sum of local ambient density and phase gradients in the vicinity of the vortex. We perform Gross-Pitaevskii simulations of single-vortex dynamics in both harmonic and hard-walled disk-shaped traps, and find excellent agreement in both cases with our analytical prediction. The simulations reveal that, in a harmonic trap, the main contribution to the vortex velocity is an induced ambient phase gradient, a finding that contradicts the commonly quoted result that the local density gradient is the only relevant effect in this scenario. We use our analytical vortex velocity formula to derive a point-vortex model that accounts for both density and phase contributions to the vortex velocity, suitable for use in inhomogeneous condensates. Although good agreement is obtained between Gross-Pitaevskii and point-vortex simulations for specific few-vortex configurations, the effects of nonuniform condensate density are in general highly nontrivial, and are thus difficult to efficiently and accurately model using a simplified point-vortex description.

Course 4: Density Functional Theory, Methods, Techniques, and Applications

NASA Astrophysics Data System (ADS)

Chrétien, S.; Salahub, D. R.

Contents 1 Introduction 2 Density functional theory 2.1 Hohenberg and Kohn theorems 2.2 Levy's constrained search 2.3 Kohn-Sham method 3 Density matrices and pair correlation functions 4 Adiabatic connection or coupling strength integration 5 Comparing and constrasting KS-DFT and HF-CI 6 Preparing new functionals 7 Approximate exchange and correlation functionals 7.1 The Local Spin Density Approximation (LSDA) 7.2 Gradient Expansion Approximation (GEA) 7.3 Generalized Gradient Approximation (GGA) 7.4 meta-Generalized Gradient Approximation (meta-GGA) 7.5 Hybrid functionals 7.6 The Optimized Effective Potential method (OEP) 7.7 Comparison between various approximate functionals 8 LAP correlation functional 9 Solving the Kohn-Sham equations 9.1 The Kohn-Sham orbitals 9.2 Coulomb potential 9.3 Exchange-correlation potential 9.4 Core potential 9.5 Other choices and sources of error 9.6 Functionality 10 Applications 10.1 Ab initio molecular dynamics for an alanine dipeptide model 10.2 Transition metal clusters: The ecstasy, and the agony... 10.3 The conversion of acetylene to benzene on Fe clusters 11 Conclusions

Enhanced local tomography

DOEpatents

Katsevich, Alexander J.; Ramm, Alexander G.

1996-01-01

Local tomography is enhanced to determine the location and value of a discontinuity between a first internal density of an object and a second density of a region within the object. A beam of radiation is directed in a predetermined pattern through the region of the object containing the discontinuity. Relative attenuation data of the beam is determined within the predetermined pattern having a first data component that includes attenuation data through the region. In a first method for evaluating the value of the discontinuity, the relative attenuation data is inputted to a local tomography function .function..sub..LAMBDA. to define the location S of the density discontinuity. The asymptotic behavior of .function..sub..LAMBDA. is determined in a neighborhood of S, and the value for the discontinuity is estimated from the asymptotic behavior of .function..sub..LAMBDA.. In a second method for evaluating the value of the discontinuity, a gradient value for a mollified local tomography function .gradient..function..sub..LAMBDA..epsilon. (x.sub.ij) is determined along the discontinuity; and the value of the jump of the density across the discontinuity curve (or surface) S is estimated from the gradient values.

The latitudinal gradient of the NO peak density

NASA Technical Reports Server (NTRS)

Fesen, C. G.; Rusch, D. W.; Gerard, J.-C.

1990-01-01

Results are presented from SME observations of the latitudinal gradients of peak NO densities at about 110-km altitude during the solstice and equinox periods from 1982 through 1985. It is shown that the response of the peak NO densities to the declining level of solar activity varies with latitude, with the polar regions exhibiting low sensitivity and the low-latitude regions responding strongly. The SME data also revealed marked asymmetries in the latitudinal structure of the two hemispheres for each season and considerable day-to-day variations in the NO densities. The solar cycle minimum data for June were simulated using a two-dimensional model; results of sensitivity studies performed with varied quenching rate and eddy diffusion coefficient are presented.

Ab initio study for the IR spectroscopy of PbTiO3 and PbZrO3, primary blocks of PbZr1‑x Ti x O3

NASA Astrophysics Data System (ADS)

Peperstraete, Yoann; Amzallag, Emilie; Tétot, Robert; Roy, Pascale

2018-05-01

PbTiO3 (PT) and PbZrO3 (PZ) are the two primary blocks of the solid solution PbZr1‑x Ti x O3 (PZT). They can be modelled in different ways; but, in order to do comparable DFT calculations on PZT, with different values of x, one must find a unique method that can be used for both PT and PZ. In particular, we want to evaluate their vibrational properties to compare them with experimental data. Density functional theory (DFT) is used to perform structure geometry optimizations and electronic structure calculations, both on low- and high-temperature phase. Then, harmonic vibrational frequencies of their low-temperature phase are determined for transverse and longitudinal optical (TO & LO) phonons. Moreover, a detailed study of the eigenvectors shows that accurate calculations are necessary to correctly interpret and understand the IR spectra. In the end, the comparison of our theoretical results with previous experimental and theoretical data confirm the strong potential of the SOGGA (second-order generalized gradient approximation) functional to correctly describe PT, PZ and, hopefully, PZT; especially their structural and vibrational properties.

Processing of semen by density gradient centrifugation selects spermatozoa with longer telomeres for assisted reproduction techniques.

PubMed

Yang, Qingling; Zhang, Nan; Zhao, Feifei; Zhao, Wanli; Dai, Shanjun; Liu, Jinhao; Bukhari, Ihtisham; Xin, Hang; Niu, Wenbing; Sun, Yingpu

2015-07-01

The ends of eukaryotic chromosomes contain specialized chromatin structures called telomeres, the length of which plays a key role in early human embryonic development. Although the effect of sperm preparation techniques on major sperm characteristics, such as concentration, motility and morphology have been previously documented, the possible status of telomere length and its relation with sperm preparation techniques is not well-known for humans. The aim of this study was to investigate the role of density gradient centrifugation in the selection of spermatozoa with longer telomeres for use in assisted reproduction techniques in 105 samples before and after sperm processing. After density gradient centrifugation, the average telomere length of the sperm was significantly longer (6.51 ± 2.54 versus 5.16 ± 2.29, P < 0.01), the average motile sperm rate was significantly higher (77.9 ± 11.8 versus 44.6 ± 11.2, P < 0.01), but average DNA fragmentation rate was significantly lower (11.1 ± 5.9 versus 25.9 ± 12.9, P < 0.01) compared with raw semen. Additionally, telomere length was positively correlated with semen sperm count (rs = 0.58; P < 0.01). In conclusion, density gradient centrifugation is a useful technique for selection of sperm with longer telomeres. Copyright © 2015 Reproductive Healthcare Ltd. Published by Elsevier Ltd. All rights reserved.

Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.

PubMed

Bozkaya, Uğur

2018-03-15

Efficient implementations of analytic gradients for the orbital-optimized MP3 and MP2.5 and their standard versions with the density-fitting approximation, which are denoted as DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5, are presented. The DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5 methods are applied to a set of alkanes and noncovalent interaction complexes to compare the computational cost with the conventional MP3, MP2.5, OMP3, and OMP2.5. Our results demonstrate that density-fitted perturbation theory (DF-MP) methods considered substantially reduce the computational cost compared to conventional MP methods. The efficiency of our DF-MP methods arise from the reduced input/output (I/O) time and the acceleration of gradient related terms, such as computations of particle density and generalized Fock matrices (PDMs and GFM), solution of the Z-vector equation, back-transformations of PDMs and GFM, and evaluation of analytic gradients in the atomic orbital basis. Further, application results show that errors introduced by the DF approach are negligible. Mean absolute errors for bond lengths of a molecular set, with the cc-pCVQZ basis set, is 0.0001-0.0002 Å. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Impact of the Z potential technique on reducing the sperm DNA fragmentation index, fertilization rate and embryo development.

PubMed

Duarte, Carlos; Núñez, Víctor; Wong, Yat; Vivar, Carlos; Benites, Elder; Rodriguez, Urso; Vergara, Carlos; Ponce, Jorge

2017-12-01

In assisted reproduction procedures, we need to develop and enhance new protocols to optimize sperm selection. The aim of this study is to evaluate the ability of the Z potential technique to select sperm with intact DNA in non-normospermic patients and evaluate the impact of this selection on embryonic development. We analyzed a total of 174 human seminal samples with at least one altered parameter. We measured basal, post density gradients, and post density gradients + Z potential DNA fragmentation index. To evaluate the impact of this technique on embryo development, 54 cases were selected. The embryo development parameters evaluated were fertilization rate, cleavage rate, top quality embryos at the third day and blastocysts rate. We found significant differences in the study groups when we compared the sperm fragmentation index by adding the Z potential technique to density gradient selection vs. density gradients alone. Furthermore, there was no significant difference in the embryo development parameters between the low sperm fragmentation index group vs. the moderate and high sperm fragmentation index groups, when selecting sperms with this new technique. The Z potential technique is a very useful tool for sperm selection; it significantly reduces the DNA fragmentation index and improves the parameters of embryo development. This technique could be considered routine for its simplicity and low cost.

On the emergence of macroscopic transport barriers from staircase structures

NASA Astrophysics Data System (ADS)

Ashourvan, Arash; Diamond, P. H.

2017-01-01

This paper presents a theory for the formation and evolution of coupled density staircases and zonal shear profiles in a simple model of drift-wave turbulence. Density, vorticity, and fluctuation potential enstrophy are the fields evolved in this system. Formation of staircase structures is due to inhomogeneous mixing of generalized potential vorticity (PV), resulting in the sharpening of density and vorticity gradients in some regions, and weakening them in others. When the PV gradients steepen, the density staircase structure develops into a lattice of mesoscale "jumps," and "steps," which are, respectively, the regions of local gradient steepening and flattening. The jumps merge and migrate in radius, leading to the development of macroscale profile structures from mesoscale elements. The positive feedback process, which drives the staircase formation occurs via a Rhines scale dependent mixing length. We present extensive studies of bifurcation physics of the global state, including results on the global flux-gradient relations (flux landscapes) predicted by the model. Furthermore, we demonstrate that, depending on the sources and boundary conditions, either a region of enhanced confinement, or a region with strong turbulence can form at the edge. This suggests that the profile self-organization is a global process, though one which can be described by a local, but nonlinear model. This model is the first to demonstrate how the mesoscale condensation of staircases leads to global states of enhanced confinement.

Single-image-based solution for optics temperature-dependent nonuniformity correction in an uncooled long-wave infrared camera.

PubMed

Cao, Yanpeng; Tisse, Christel-Loic

2014-02-01

In this Letter, we propose an efficient and accurate solution to remove temperature-dependent nonuniformity effects introduced by the imaging optics. This single-image-based approach computes optics-related fixed pattern noise (FPN) by fitting the derivatives of correction model to the gradient components, locally computed on an infrared image. A modified bilateral filtering algorithm is applied to local pixel output variations, so that the refined gradients are most likely caused by the nonuniformity associated with optics. The estimated bias field is subtracted from the raw infrared imagery to compensate the intensity variations caused by optics. The proposed method is fundamentally different from the existing nonuniformity correction (NUC) techniques developed for focal plane arrays (FPAs) and provides an essential image processing functionality to achieve completely shutterless NUC for uncooled long-wave infrared (LWIR) imaging systems.

Effects of myopic spectacle correction and radial refractive gradient spectacles on peripheral refraction.

PubMed

Tabernero, Juan; Vazquez, Daniel; Seidemann, Anne; Uttenweiler, Dietmar; Schaeffel, Frank

2009-08-01

The recent observation that central refractive development might be controlled by the refractive errors in the periphery, also in primates, revived the interest in the peripheral optics of the eye. We optimized an eccentric photorefractor to measure the peripheral refractive error in the vertical pupil meridian over the horizontal visual field (from -45 degrees to 45 degrees ), with and without myopic spectacle correction. Furthermore, a newly designed radial refractive gradient lens (RRG lens) that induces increasing myopia in all radial directions from the center was tested. We found that for the geometry of our measurement setup conventional spectacles induced significant relative hyperopia in the periphery, although its magnitude varied greatly among different spectacle designs and subjects. In contrast, the newly designed RRG lens induced relative peripheral myopia. These results are of interest to analyze the effect that different optical corrections might have on the emmetropization process.

Application of point-to-point matching algorithms for background correction in on-line liquid chromatography-Fourier transform infrared spectrometry (LC-FTIR).

PubMed

Kuligowski, J; Quintás, G; Garrigues, S; de la Guardia, M

2010-03-15

A new background correction method for the on-line coupling of gradient liquid chromatography and Fourier transform infrared spectrometry has been developed. It is based on the use of a point-to-point matching algorithm that compares the absorption spectra of the sample data set with those of a previously recorded reference data set in order to select an appropriate reference spectrum. The spectral range used for the point-to-point comparison is selected with minimal user-interaction, thus facilitating considerably the application of the whole method. The background correction method has been successfully tested on a chromatographic separation of four nitrophenols running acetonitrile (0.08%, v/v TFA):water (0.08%, v/v TFA) gradients with compositions ranging from 35 to 85% (v/v) acetonitrile, giving accurate results for both, baseline resolved and overlapped peaks. Copyright (c) 2009 Elsevier B.V. All rights reserved.

Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

PubMed

Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

2015-04-21

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

Gradient-based stochastic estimation of the density matrix

NASA Astrophysics Data System (ADS)

Wang, Zhentao; Chern, Gia-Wei; Batista, Cristian D.; Barros, Kipton

2018-03-01

Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements f(H)ij decay rapidly with distance rij between orbitals. This decay is usually exponential. However, for the special case of metals at zero temperature, algebraic decay of the density matrix appears and poses a significant numerical challenge. We introduce a gradient-based probing method to estimate all local density matrix elements at a computational cost that scales linearly with system size. For zero-temperature metals, the stochastic error scales like S-(d+2)/2d, where d is the dimension and S is a prefactor to the computational cost. The convergence becomes exponential if the system is at finite temperature or is insulating.

GOCE gravity gradient data for lithospheric modeling and geophysical exploration research

NASA Astrophysics Data System (ADS)

Bouman, Johannes; Ebbing, Jörg; Meekes, Sjef; Lieb, Verena; Fuchs, Martin; Schmidt, Michael; Fattah, Rader Abdul; Gradmann, Sofie; Haagmans, Roger

2013-04-01

GOCE gravity gradient data can improve modeling of the Earth's lithosphere and upper mantle, contributing to a better understanding of the Earth's dynamic processes. We present a method to compute user-friendly GOCE gravity gradient grids at mean satellite altitude, which are easier to use than the original GOCE gradients that are given in a rotating instrument frame. In addition, the GOCE gradients are combined with terrestrial gravity data to obtain high resolution grids of gravity field information close to the Earth's surface. We also present a case study for the North-East Atlantic margin, where we analyze the use of satellite gravity gradients by comparison with a well-constrained 3D density model that provides a detailed picture from the upper mantle to the top basement (base of sediments). We demonstrate how gravity gradients can increase confidence in the modeled structures by calculating the sensitvity of model geometry and applied densities at different observation heights; e.g. satellite height and near surface. Finally, this sensitivity analysis is used as input to study the Rub' al Khali desert in Saudi Arabia. In terms of modeling and data availability this is a frontier area. Here gravity gradient data help especially to set up the regional crustal structure, which in turn allows to refine sedimentary thickness estimates and the regional heat-flow pattern. This can have implications for hydrocarbon exploration in the region.

Cell orientation gradients on an inverse opal substrate.

PubMed

Lu, Jie; Zou, Xin; Zhao, Ze; Mu, Zhongde; Zhao, Yuanjin; Gu, Zhongze

2015-05-20

The generation of cell gradients is critical for understanding many biological systems and realizing the unique functionality of many implanted biomaterials. However, most previous work can only control the gradient of cell density and this has no effect on the gradient of cell orientation, which has an important role in regulating the functions of many connecting tissues. Here, we report on a simple stretched inverse opal substrate for establishing desired cell orientation gradients. It was demonstrated that tendon fibroblasts on the stretched inverse opal gradient showed a corresponding alignment along with the elongation gradient of the substrate. This "random-to-aligned" cell gradient reproduces the insertion part of many connecting tissues, and thus, will have important applications in tissue engineering.

Messages Do Diffuse Faster than Messengers: Reconciling Disparate Estimates of the Morphogen Bicoid Diffusion Coefficient

PubMed Central

Sigaut, Lorena; Pearson, John E.; Colman-Lerner, Alejandro; Ponce Dawson, Silvina

2014-01-01

The gradient of Bicoid (Bcd) is key for the establishment of the anterior-posterior axis in Drosophila embryos. The gradient properties are compatible with the SDD model in which Bcd is synthesized at the anterior pole and then diffuses into the embryo and is degraded with a characteristic time. Within this model, the Bcd diffusion coefficient is critical to set the timescale of gradient formation. This coefficient has been measured using two optical techniques, Fluorescence Recovery After Photobleaching (FRAP) and Fluorescence Correlation Spectroscopy (FCS), obtaining estimates in which the FCS value is an order of magnitude larger than the FRAP one. This discrepancy raises the following questions: which estimate is "correct''; what is the reason for the disparity; and can the SDD model explain Bcd gradient formation within the experimentally observed times? In this paper, we use a simple biophysical model in which Bcd diffuses and interacts with binding sites to show that both the FRAP and the FCS estimates may be correct and compatible with the observed timescale of gradient formation. The discrepancy arises from the fact that FCS and FRAP report on different effective (concentration dependent) diffusion coefficients, one of which describes the spreading rate of the individual Bcd molecules (the messengers) and the other one that of their concentration (the message). The latter is the one that is more relevant for the gradient establishment and is compatible with its formation within the experimentally observed times. PMID:24901638

Messages do diffuse faster than messengers: reconciling disparate estimates of the morphogen bicoid diffusion coefficient.

PubMed

Sigaut, Lorena; Pearson, John E; Colman-Lerner, Alejandro; Ponce Dawson, Silvina

2014-06-01

The gradient of Bicoid (Bcd) is key for the establishment of the anterior-posterior axis in Drosophila embryos. The gradient properties are compatible with the SDD model in which Bcd is synthesized at the anterior pole and then diffuses into the embryo and is degraded with a characteristic time. Within this model, the Bcd diffusion coefficient is critical to set the timescale of gradient formation. This coefficient has been measured using two optical techniques, Fluorescence Recovery After Photobleaching (FRAP) and Fluorescence Correlation Spectroscopy (FCS), obtaining estimates in which the FCS value is an order of magnitude larger than the FRAP one. This discrepancy raises the following questions: which estimate is "correct''; what is the reason for the disparity; and can the SDD model explain Bcd gradient formation within the experimentally observed times? In this paper, we use a simple biophysical model in which Bcd diffuses and interacts with binding sites to show that both the FRAP and the FCS estimates may be correct and compatible with the observed timescale of gradient formation. The discrepancy arises from the fact that FCS and FRAP report on different effective (concentration dependent) diffusion coefficients, one of which describes the spreading rate of the individual Bcd molecules (the messengers) and the other one that of their concentration (the message). The latter is the one that is more relevant for the gradient establishment and is compatible with its formation within the experimentally observed times.

Arrays of quasi-hexagonally ordered silica nanopillars with independently controlled areal density, diameter and height gradients

NASA Astrophysics Data System (ADS)

Özdemir, Burcin; Huang, Wenting; Plettl, Alfred; Ziemann, Paul

2015-03-01

A consecutive fabrication approach of independently tailored gradients of the topographical parameters distance, diameter and height in arrays of well-ordered nanopillars on smooth SiO2-Si-wafers is presented. For this purpose, previously reported preparation techniques are further developed and combined. First, self-assembly of Au-salt loaded micelles by dip-coating with computer-controlled pulling-out velocities and subsequent hydrogen plasma treatment produce quasi-hexagonally ordered, 2-dimensional arrays of Au nanoparticles (NPs) with unidirectional variations of the interparticle distances along the pulling direction between 50-120 nm. Second, the distance (or areal density) gradient profile received in this way is superimposed with a diameter-controlled gradient profile of the NPs applying a selective photochemical growth technique. For demonstration, a 1D shutter is used for locally defined UV exposure times to prepare Au NP size gradients varying between 12 and 30 nm. Third, these double-gradient NP arrangements serve as etching masks in a following reactive ion etching step delivering arrays of nanopillars. For height gradient generation, the etching time is locally controlled by applying a shutter made from Si wafer piece. Due to the high flexibility of the etching process, the preparation route works on various materials such as cover slips, silicon, silicon oxide, silicon nitride and silicon carbide.

Simulation of co-phase error correction of optical multi-aperture imaging system based on stochastic parallel gradient decent algorithm

NASA Astrophysics Data System (ADS)

He, Xiaojun; Ma, Haotong; Luo, Chuanxin

2016-10-01

The optical multi-aperture imaging system is an effective way to magnify the aperture and increase the resolution of telescope optical system, the difficulty of which lies in detecting and correcting of co-phase error. This paper presents a method based on stochastic parallel gradient decent algorithm (SPGD) to correct the co-phase error. Compared with the current method, SPGD method can avoid detecting the co-phase error. This paper analyzed the influence of piston error and tilt error on image quality based on double-aperture imaging system, introduced the basic principle of SPGD algorithm, and discuss the influence of SPGD algorithm's key parameters (the gain coefficient and the disturbance amplitude) on error control performance. The results show that SPGD can efficiently correct the co-phase error. The convergence speed of the SPGD algorithm is improved with the increase of gain coefficient and disturbance amplitude, but the stability of the algorithm reduced. The adaptive gain coefficient can solve this problem appropriately. This paper's results can provide the theoretical reference for the co-phase error correction of the multi-aperture imaging system.

Plasma density irregularities and Total Electron Content gradients over Europe

NASA Astrophysics Data System (ADS)

Zakharenkova, I.; Kotulak, K.; Cherniak, I.; Krankowski, A.; Froń, A.

2017-12-01

Perturbations of the ionospheric plasma density are crucial from the scientific and application points of view, as they can severe affect radio signals used in the Global Navigation Satellite Systems (GNSS) and low frequency radio astronomy. For several decades the ionospheric irregularities have been extensively studied by different techniques, including ground-based GNSS observations. Spatial distribution of ionospheric disturbances can be specified by horizontal gradients of the ionospheric density (total electron content, TEC). Another, widely used tool in irregularities monitoring is the rate of TEC index (ROTI). Recently, the Northern Hemisphere ROTI product has been implemented to the International GNSS Service (IGS) and available for community. In this study, we present climatology of the spatial TEC gradients occurred over European region at high to middle latitudes. We developed the TEC gradient maps based on the high-resolution (0.5 degree in latitude and longitude) regional TEC maps covering Europe. The obtained climatological characteristics of the spatial TEC gradients are superimposed and analyzed with the global and regional ROTI product in order to reveal development of highly intense plasma irregularities occurred at high and middle latitudes. During geomagnetic storm the complex of physical processes at auroal zone leads to development of intnse ionospheric irregularities and travelling ionospheric disturbances (TIDs). We presents results of the geomagnetic storm analysis including the 2013 and 2015 St. Patrick's Day geomagnetic storms.

Thermophoresis of dissolved molecules and polymers: Consideration of the temperature-induced macroscopic pressure gradient

NASA Astrophysics Data System (ADS)

Semenov, Semen; Schimpf, Martin

2004-01-01

The movement of molecules and homopolymer chains dissolved in a nonelectrolyte solvent in response to a temperature gradient is considered a consequence of temperature-induced pressure gradients in the solvent layer surrounding the solute molecules. Local pressure gradients are produced by nonuniform London van der Waals interactions, established by gradients in the concentration (density) of solvent molecules. The density gradient is produced by variations in solvent thermal expansion within the nonuniform temperature field. The resulting expression for the velocity of the solute contains the Hamaker constants for solute-solvent and solute-solute interactions, the radius of the solute molecule, and the viscosity and cubic coefficient of thermal expansion of the solvent. In this paper we consider an additional force that arises from directional asymmetry in the interaction between solvent molecules. In a closed cell, the resulting macroscopic pressure gradient gives rise to a volume force that affects the motion of dissolved solutes. An expression for this macroscopic pressure gradient is derived and the resulting force is incorporated into the expression for the solute velocity. The expression is used to calculate thermodiffusion coefficients for polystyrene in several organic solvents. When these values are compared to those measured in the laboratory, the consistency is better than that found in previous reports, which did not consider the macroscopic pressure gradient that arises in a closed thermodiffusion cell. The model also allows for the movement of solute in either direction, depending on the relative values of the solvent and solute Hamaker constants.

Structure of the plasmapause from ISEE 1 low-energy ion and plasma wave observations

NASA Technical Reports Server (NTRS)

Nagai, T.; Horwitz, J. L.; Anderson, R. R.; Chappell, C. R.

1985-01-01

Low-energy ion pitch angle distributions are compared with plasma density profiles in the near-earth magnetosphere using ISEE 1 observations. The classical plasmapause determined by the sharp density gradient is not always observed in the dayside region, whereas there almost always exists the ion pitch angle distribution transition from cold, isotropic to warm, bidirectional, field-aligned distributions. In the nightside region the plasmapause density gradient is typically found, and it normally coincides with the ion pitch angle distribution transition. The sunward motion of the plasma is found in the outer part of the 'plasmaspheric' plasma in the dusk bulge region.

Solitary plasma rings and magnetic field generation involving gravity and differential rotation

NASA Astrophysics Data System (ADS)

Coppi, B.

2012-12-01

A new theoretical framework for describing how magnetic fields are generated and amplified is provided by finding magneto-gravitational modes that involve gravity, density gradients, and differential rotation in an essential way. Other factors, such as the presence of a high temperature particle population or of a temperature gradient, can contribute to their excitation. These modes identified by a linearized analysis are shown to be important for the evolution of plasma disks surrounding black holes toward different configurations. Since the nonlinear development of these modes can lead to radially localized regions with a relatively small differential rotation, new stationary structures have been identified, in the (fully) nonlinear limit, which are localized radially over regions with negligible gradients of the rotation frequency. These structures, characterized by solitary plasma rings, do not involve a pre-existing "seed" magnetic field, unlike other configurations found previously. The relevant magnetic energy density is comparable to the gravitationally confined plasma pressure. The "source" of these configurations is the combination of the gravitational force and of the plasma density gradient orthogonal to it that is an important factor in the theory of magneto-gravitational modes, another important factor being an anisotropy of the plasma pressure.

Study of the possibility of growing germanium single crystals under low temperature gradients

NASA Astrophysics Data System (ADS)

Moskovskih, V. A.; Kasimkin, P. V.; Shlegel, V. N.; Vasiliev, Y. V.; Gridchin, V. A.; Podkopaev, O. I.; Zhdankov, V. N.

2014-03-01

The possibility of growing germanium single crystals under low temperature gradients in order to produce a dislocation-free material has been studied. Germanium crystals with a dislocation density of about 100-200 cm-2 have been grown in a system with a weight control of crystal growth at maximum axial gradients of about 1.5 K/cm.

Additional Value of Transluminal Attenuation Gradient in CT Angiography to Predict Hemodynamic Significance of Coronary Artery Stenosis

PubMed Central

Stuijfzand, Wynand J.; Danad, Ibrahim; Raijmakers, Pieter G.; Marcu, C. Bogdan; Heymans, Martijn W.; van Kuijk, Cornelis C.; van Rossum, Albert C.; Nieman, Koen; Min, James K.; Leipsic, Jonathon; van Royen, Niels; Knaapen, Paul

2015-01-01

OBJECTIVES The current study evaluates the incremental value of transluminal attenuation gradient (TAG), TAG with corrected contrast opacification (CCO), and TAG with exclusion of calcified coronary segments (ExC) over coronary computed tomography angiogram (CTA) alone using fractional flow reserve (FFR) as the gold standard. BACKGROUND TAG is defined as the contrast opacification gradient along the length of a coronary artery on a coronary CTA. Preliminary data suggest that TAG provides additional functional information. Interpretation of TAG is hampered by multiple heartbeat acquisition algorithms and coronary calcifications. Two correction models have been proposed based on either dephasing of contrast delivery by relating coronary density to corresponding descending aortic opacification (TAG-CCO) or excluding calcified coronary segments (TAG-ExC). METHODS Eighty-five patients with intermediate probability of coronary artery disease were prospectively included. All patients underwent step-and-shoot 256-slice coronary CTA. TAG, TAG-CCO, and TAG-ExC analyses were performed followed by invasive coronary angiography in conjunction with FFR measurements of all major coronary branches. RESULTS Thirty-four patients (40%) were diagnosed with hemodynamically-significant coronary artery disease (i.e., FFR ≤0.80). On a per-vessel basis (n = 253), 59 lesions (23%) were graded as hemodynamically significant, and the diagnostic accuracy of coronary CTA (diameter stenosis ≥50%) was 95%, 75%, 98%, and 54% for sensitivity, specificity, negative predictive value, and positive predictive value, respectively. TAG and TAG-ExC did not discriminate between vessels with or without hemodynamically significant lesions (−13.5 ± 17.1 HU [Hounsfield units] × 10 mm−1 vs. −11.6 ± 13.3 HU × 10 mm−1, p = 0.36; and 13.1 ± 15.9 HU × 10 mm−1 vs. −11.4 ± 11.7 HU × 10 mm−1, p = 0.77, respectively). TAG-CCO was lower in vessels with a hemodynamically-significant lesion (−0.050 ± 0.051 10 mm−1 vs. −0.036 ± 0.034 10 mm−1, p = 0.03) and TAG-ExC resulted in a slight improvement of the net reclassification index (0.021, p < 0.05). CONCLUSIONS TAG did not provide incremental diagnostic value over 256-slice coronary CTA alone in assessing the hemodynamic consequences of a coronary stenosis. Correction for temporal nonuniformity of contrast delivery or exclusion of calcified coronary segments slightly enhanced the results. PMID:24631509

Enrichment of undifferentiated type a spermatogonia from goat testis using discontinuous percoll density gradient and differential plating.

PubMed

Heidari, Banafsheh; Gifani, Minoo; Shirazi, Abolfazl; Zarnani, Amir-Hassan; Baradaran, Behzad; Naderi, Mohammad Mehdi; Behzadi, Bahareh; Borjian-Boroujeni, Sara; Sarvari, Ali; Lakpour, Niknam; Akhondi, Mohammad Mehdi

2014-04-01

The well documented source for adult multipotent stem cells is Spermatogonial Stem Cells (SSCs). They are the foundation of spermatogenesis in the testis throughout adult life by balancing self-renewal and differentiation. The aim of this study was to assess the effect of percoll density gradient and differential plating on enrichment of undifferentiated type A spermatogonia in dissociated cellular suspension of goat testes. Additionally, we evaluated the separated fractions of the gradients in percoll and samples in differential plating at different times for cell number, viability and purification rate of goat SSCs in culture. Testicular cells were successfully isolated from one month old goat testis using two-step enzymatic digestion and followed by two purification protocols, differential plating with different times of culture (3, 4, 5, and 6 hr) and discontinuous percoll density with different gradients (20, 28, 30, and 32%). The difference of percentage of undifferentiated SSCs (PGP9.5 positive) in each method was compared using ANOVA and comparison between the highest percentage of corresponding value between two methods was carried out by t-test using Sigma Stat (ver. 3.5). The highest PGP9.5 (94.6±0.4) and the lowest c-Kit positive (25.1±0.7) in Percoll method was significantly (p ≤ 0.001) achieved in 32% percoll gradient. While the corresponding rates in differential plating method for the highest PGP9.5 positive cells (81.3±1.1) and lowest c-Kit (17.1±1.4) was achieved after 5 hr culturing (p < 0.001). The enrichment of undifferentiated type A spermatogonia using Percoll was more efficient than differential plating method (p < 0.001). Percoll density gradient and differential plating were efficient and fast methods for enrichment of type A spermatogonial stem cells from goat testes.

Enrichment of Undifferentiated Type A Spermatogonia from Goat Testis Using Discontinuous Percoll Density Gradient and Differential Plating

PubMed Central

Heidari, Banafsheh; Gifani, Minoo; Shirazi, Abolfazl; Zarnani, Amir-Hassan; Baradaran, Behzad; Naderi, Mohammad Mehdi; Behzadi, Bahareh; Borjian-Boroujeni, Sara; Sarvari, Ali; Lakpour, Niknam; Akhondi, Mohammad Mehdi

2014-01-01

Background The well documented source for adult multipotent stem cells is Spermatogonial Stem Cells (SSCs). They are the foundation of spermatogenesis in the testis throughout adult life by balancing self-renewal and differentiation. The aim of this study was to assess the effect of percoll density gradient and differential plating on enrichment of undifferentiated type A spermatogonia in dissociated cellular suspension of goat testes. Additionally, we evaluated the separated fractions of the gradients in percoll and samples in differential plating at different times for cell number, viability and purification rate of goat SSCs in culture. Methods Testicular cells were successfully isolated from one month old goat testis using two-step enzymatic digestion and followed by two purification protocols, differential plating with different times of culture (3, 4, 5, and 6 hr) and discontinuous percoll density with different gradients (20, 28, 30, and 32%). The difference of percentage of undifferentiated SSCs (PGP9.5 positive) in each method was compared using ANOVA and comparison between the highest percentage of corresponding value between two methods was carried out by t-test using Sigma Stat (ver. 3.5). Results The highest PGP9.5 (94.6±0.4) and the lowest c-Kit positive (25.1±0.7) in Percoll method was significantly (p ≤ 0.001) achieved in 32% percoll gradient. While the corresponding rates in differential plating method for the highest PGP9.5 positive cells (81.3±1.1) and lowest c-Kit (17.1±1.4) was achieved after 5 hr culturing (p < 0.001). The enrichment of undifferentiated type A spermatogonia using Percoll was more efficient than differential plating method (p < 0.001). Conclusion Percoll density gradient and differential plating were efficient and fast methods for enrichment of type A spermatogonial stem cells from goat testes. PMID:24834311

Physicochemical properties and carbon density of alpine sod layer with their variation across habitat gradients in the Zoige Plateau

NASA Astrophysics Data System (ADS)

Peixi, Su; Zijuan, Zhou; Rui, Shi; tingting, Xie

2017-04-01

The alpine sod layer is a soft, tough and resistant to shifting surface soil layer under the formation of the natural vegetation in the plateau cold region, understanding its ecological function is a prerequisite to promote grass and animal husbandry production for recuperation and protection, and the active use of project construction. Based on the extensive investigation on the alpine vegetation of the Zoige Plateau in the Eastern Qinghai-Tibetan Plateau of China, set up moisture gradient community sample plots: swamp, degraded swamp, swampy meadow, wet meadow, dry meadow and degraded meadow, and the elevation gradient community sample plots: subalpine meadow, subalpine shrub meadow, alpine shrub meadow and alpine meadow were set up. The sod layer bulk density, soil particle composition and soil organic carbon (SOC) content of different types of community plots were analyzed and to compare its carbon sequestration capacity on the moisture and elevation gradients. The results showed that the average thickness of the sod layer was 30 cm, the bulk density of the swamp was the smallest, and the SOC content was above 300 g/kg. The bulk density of degraded meadow was the highest while its SOC content was decreased significantly. The SOC density of sod layer in different communities was between 10 and 24 kg C/m2, and decreased with the decreasing of soil water availability, and meadow degradation significantly decreased the soil organic carbon storage in sod layer. The sod layer SOC density of alpine shrub meadow was 15% higher than that of meadow on the altitudinal gradient. It was concluded that the mass water content threshold value for maintaining the sod layer stable is 30%. In the degraded succession of alpine vegetation from swamp to meadow, the bulk density and compactness of sod layer became larger, while the organic carbon content, carbon density and carbon storage decreased. The higher the gravel content of swamp, the more easily degraded, and the higher the sand content of the meadow, the more easily degraded. Shrub meadow had higher carbon sequestration capacity than that of meadow, but the productive function of shrub meadow was lower. Keeping the sustainable development of grassland productivity and maintaining the carbon sequestration ecological function, it is necessary to prevent the degradation of the sod layer, and restrain the succession from meadow to scrub meadow. Key Words: surface soil layer, soil organic carbon, carbon density, alpine vegetation, Zoige Plateau

Gradient Drift Turbulence from Electron Bite-Outs: Dependence on Atmospheric Parameters.

NASA Astrophysics Data System (ADS)

Young, M.; Oppenheim, M. M.; Dimant, Y. S.

2017-12-01

Electron bite-outs are regions of decreased electron density without a corresponding decrease in ion density, often caused by electron attachment to dust grains. They typically occur in the upper D-/lower E-region ionosphere and the accompanying electron gradient provides free energy to drive the gradient drift instability (GDI). The major difference between classical GDI and electron bite-out driven GDI is that the instability occurs on the top side of the bite-out region in the latter, as opposed to the bottom side in the former, in the presence of a vertical background electric field. Moreover, the mobile plasma population contains a gradient in only one species while the entire system remains quasineutral. This modified geometry presents new pathways for instabilities as the ions build up near the bite-out layer, leaving behind depletions that ascend away from the layer. Previous simulation runs showed that the presence of an electron gradient drives GDI-like turbulence even when ions and electrons start in momentum balance. Furthermore, a simulation run that replaced the electron bite-out with a layer of enhanced ion density, as though ions and electrons had filled in the bite-out region, did not lead to instability. This work examines the role of atmospheric parameters at altitudes between 80-100 km in instability formation and turbulence development, including the role of collisions in impeding instability growth as altitude decreases. Key parameters include the ambient electric field, which plays a critical role in triggering the gradient-drift instability; collision frequencies and temperature, which vary with altitude and effect the turbulent growth rate; and relative charge density of the bite-out, which increases the electron gradient strength. This work provides insight into how electron bite-out layers can produce turbulence that ground-based high frequency (HF) radars may be able to observe. The upper D-/lower E-region ionosphere is generally difficult to study in situ, making simulations of ground-based observables much more important. Assuming that electron bite-out layers result from dust charging in particular will allow the community to use the predictions of this work to study the ionospheric dust population.

Phase-space dependent critical gradient behavior of fast-ion transport due to Alfvén eigenmodes

DOE PAGES

Collins, C. S.; Heidbrink, W. W.; Podestà, M.; ...

2017-06-09

Experiments in the DIII-D tokamak show that many overlapping small-amplitude Alfv en eigenmodes (AEs) cause fast-ion transport to sharply increase above a critical threshold, leading to fast-ion density profile resilience and reduced fusion performance. The threshold is above the AE linear stability limit and varies between diagnostics that are sensitive to different parts of fast-ion phase-space. A comparison with theoretical analysis using the nova and orbit codes shows that, for the neutral particle diagnostic, the threshold corresponds to the onset of stochastic particle orbits due to wave-particle resonances with AEs in the measured region of phase space. We manipulated themore » bulk fast-ion distribution and instability behavior through variations in beam deposition geometry, and no significant differences in the onset threshold outside of measurement uncertainties were found, in agreement with the theoretical stochastic threshold analysis. Simulations using the `kick model' produce beam ion density gradients consistent with the empirically measured radial critical gradient and highlight the importance of including the energy and pitch dependence of the fast-ion distribution function in critical gradient models. The addition of electron cyclotron heating changes the types of AEs present in the experiment, comparatively increasing the measured fast-ion density and radial gradient. Our studies provide the basis for understanding how to avoid AE transport that can undesirably redistribute current and cause fast-ion losses, and the measurements are being used to validate AE-induced transport models that use the critical gradient paradigm, giving greater confidence when applied to ITER.« less

Phase-space dependent critical gradient behavior of fast-ion transport due to Alfvén eigenmodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, C. S.; Heidbrink, W. W.; Podestà, M.

Experiments in the DIII-D tokamak show that many overlapping small-amplitude Alfv en eigenmodes (AEs) cause fast-ion transport to sharply increase above a critical threshold, leading to fast-ion density profile resilience and reduced fusion performance. The threshold is above the AE linear stability limit and varies between diagnostics that are sensitive to different parts of fast-ion phase-space. A comparison with theoretical analysis using the nova and orbit codes shows that, for the neutral particle diagnostic, the threshold corresponds to the onset of stochastic particle orbits due to wave-particle resonances with AEs in the measured region of phase space. We manipulated themore » bulk fast-ion distribution and instability behavior through variations in beam deposition geometry, and no significant differences in the onset threshold outside of measurement uncertainties were found, in agreement with the theoretical stochastic threshold analysis. Simulations using the `kick model' produce beam ion density gradients consistent with the empirically measured radial critical gradient and highlight the importance of including the energy and pitch dependence of the fast-ion distribution function in critical gradient models. The addition of electron cyclotron heating changes the types of AEs present in the experiment, comparatively increasing the measured fast-ion density and radial gradient. Our studies provide the basis for understanding how to avoid AE transport that can undesirably redistribute current and cause fast-ion losses, and the measurements are being used to validate AE-induced transport models that use the critical gradient paradigm, giving greater confidence when applied to ITER.« less

Species richness and trait composition of butterfly assemblages change along an altitudinal gradient.

PubMed

Leingärtner, Annette; Krauss, Jochen; Steffan-Dewenter, Ingolf

2014-06-01

Species richness patterns along altitudinal gradients are well-documented ecological phenomena, yet very little data are available on how environmental filtering processes influence the composition and traits of butterfly assemblages at high altitudes. We have studied the diversity patterns of butterfly species at 34 sites along an altitudinal gradient ranging from 600 to 2,000 m a.s.l. in the National Park Berchtesgaden (Germany) and analysed traits of butterfly assemblages associated with dispersal capacity, reproductive strategies and developmental time from lowlands to highlands, including phylogenetic analyses. We found a linear decline in butterfly species richness along the altitudinal gradient, but the phylogenetic relatedness of the butterfly assemblages did not increase with altitude. Compared to butterfly assemblages at lower altitudes, those at higher altitudes were composed of species with larger wings (on average 9%) which laid an average of 68% more eggs. In contrast, egg maturation time in butterfly assemblages decreased by about 22% along the altitudinal gradient. Further, butterfly assemblages at higher altitudes were increasingly dominated by less widespread species. Based on our abundance data, but not on data in the literature, population density increased with altitude, suggesting a reversed density-distribution relationship, with higher population densities of habitat specialists in harsh environments. In conclusion, our data provide evidence for significant shifts in the composition of butterfly assemblages and for the dominance of different traits along the altitudinal gradient. In our study, these changes were mainly driven by environmental factors, whereas phylogenetic filtering played a minor role along the studied altitudinal range.

Retrievals of atmospheric columnar carbon dioxide and methane from GOSAT observations with photon path-length probability density function (PPDF) method

NASA Astrophysics Data System (ADS)

Bril, A.; Oshchepkov, S.; Yokota, T.; Yoshida, Y.; Morino, I.; Uchino, O.; Belikov, D. A.; Maksyutov, S. S.

2014-12-01

We retrieved the column-averaged dry air mole fraction of atmospheric carbon dioxide (XCO2) and methane (XCH4) from the radiance spectra measured by Greenhouse gases Observing SATellite (GOSAT) for 48 months of the satellite operation from June 2009. Recent version of the Photon path-length Probability Density Function (PPDF)-based algorithm was used to estimate XCO2 and optical path modifications in terms of PPDF parameters. We also present results of numerical simulations for over-land observations and "sharp edge" tests for sun-glint mode to discuss the algorithm accuracy under conditions of strong optical path modification. For the methane abundance retrieved from 1.67-µm-absorption band we applied optical path correction based on PPDF parameters from 1.6-µm carbon dioxide (CO2) absorption band. Similarly to CO2-proxy technique, this correction assumes identical light path modifications in 1.67-µm and 1.6-µm bands. However, proxy approach needs pre-defined XCO2 values to compute XCH4, whilst the PPDF-based approach does not use prior assumptions on CO2 concentrations.Post-processing data correction for XCO2 and XCH4 over land observations was performed using regression matrix based on multivariate analysis of variance (MANOVA). The MANOVA statistics was applied to the GOSAT retrievals using reference collocated measurements of Total Carbon Column Observing Network (TCCON). The regression matrix was constructed using the parameters that were found to correlate with GOSAT-TCCON discrepancies: PPDF parameters α and ρ, that are mainly responsible for shortening and lengthening of the optical path due to atmospheric light scattering; solar and satellite zenith angles; surface pressure; surface albedo in three GOSAT short wave infrared (SWIR) bands. Application of the post-correction generally improves statistical characteristics of the GOSAT-TCCON correlation diagrams for individual stations as well as for aggregated data.In addition to the analysis of the observations over 12 TCCON stations we estimated temporal and spatial trends (interannual XCO2 and XCH4 variations, seasonal cycles, latitudinal gradients) and compared them with modeled results as well as with similar estimates from other GOSAT retrievals.

Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study

NASA Astrophysics Data System (ADS)

Nadler, Roger; Sanz, Javier Fdez.

2012-09-01

A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations with and without inclusion of dispersion correction is reported. Three different computational approaches are considered. First, the standard generalized gradient approximation (GGA) functional PBE is employed. Second, an additional energy term is further included that adds a semi-empirically derived dispersion correction (PBE-D2), and, finally, a recently proposed functional that includes van der Waals (vdW) interactions directly in its functional form (optB86b-vdW) was used to represent the state-of-the art of DFT functionals. The monomeric water adsorption was first considered in order to explore the dependency of geometry on the details of the model slab used to represent it (size, thickness, coverage). When the dispersion corrections are included the Au-H2O interaction is stronger, as manifested by the smaller dAu-O and stronger adsorption energies. Additionally, the interfacial region between Au(1 1 1) slab surfaces and a liquid water layer was investigated with Born-Oppenheimer molecular dynamics (BOMD) using the same functionals. Two or three interfacial orientations can be determined, depending on the theoretical methodology applied. Closest to the surface, H2O is adsorbed O-down, whereas further away it is oriented with one OH bond pointing to the surface and the molecular plane parallel to the normal direction. For the optB86b-vdW functional a third orientation is found where one H atom points into the bulk water layer and the second OH bond is oriented parallel to the metal surface. As for the water density in the first adsorption layer we find a very small increase of roughly 8%. From the analysis of vibrational spectra a weakening of the H-bond network is observed upon the inclusion of the Au(1 1 1) slab, however, no disruption of H-bonds is observed. While the PBE and PBE-D2 spectra are very similar, the optB86b-vdW spectrum shows that the H-bonds are even more weakened.

Overview of recent physics results from MAST

NASA Astrophysics Data System (ADS)

Kirk, A.; Adamek, J.; Akers, R. J.; Allan, S.; Appel, L.; Arese Lucini, F.; Barnes, M.; Barrett, T.; Ben Ayed, N.; Boeglin, W.; Bradley, J.; Browning, P. K.; Brunner, J.; Cahyna, P.; Cardnell, S.; Carr, M.; Casson, F.; Cecconello, M.; Challis, C.; Chapman, I. T.; Chapman, S.; Chorley, J.; Conroy, S.; Conway, N.; Cooper, W. A.; Cox, M.; Crocker, N.; Crowley, B.; Cunningham, G.; Danilov, A.; Darrow, D.; Dendy, R.; Dickinson, D.; Dorland, W.; Dudson, B.; Dunai, D.; Easy, L.; Elmore, S.; Evans, M.; Farley, T.; Fedorczak, N.; Field, A.; Fishpool, G.; Fitzgerald, I.; Fox, M.; Freethy, S.; Garzotti, L.; Ghim, Y. C.; Gi, K.; Gibson, K.; Gorelenkova, M.; Gracias, W.; Gurl, C.; Guttenfelder, W.; Ham, C.; Harrison, J.; Harting, D.; Havlickova, E.; Hawkes, N.; Hender, T.; Henderson, S.; Highcock, E.; Hillesheim, J.; Hnat, B.; Horacek, J.; Howard, J.; Howell, D.; Huang, B.; Imada, K.; Inomoto, M.; Imazawa, R.; Jones, O.; Kadowaki, K.; Kaye, S.; Keeling, D.; Klimek, I.; Kocan, M.; Kogan, L.; Komm, M.; Lai, W.; Leddy, J.; Leggate, H.; Hollocombe, J.; Lipschultz, B.; Lisgo, S.; Liu, Y. Q.; Lloyd, B.; Lomanowski, B.; Lukin, V.; Lupelli, I.; Maddison, G.; Madsen, J.; Mailloux, J.; Martin, R.; McArdle, G.; McClements, K.; McMillan, B.; Meakins, A.; Meyer, H.; Michael, C.; Militello, F.; Milnes, J.; Morris, A. W.; Motojima, G.; Muir, D.; Naylor, G.; Nielsen, A.; O'Brien, M.; O'Gorman, T.; O'Mullane, M.; Olsen, J.; Omotani, J.; Ono, Y.; Pamela, S.; Pangione, L.; Parra, F.; Patel, A.; Peebles, W.; Perez, R.; Pinches, S.; Piron, L.; Price, M.; Reinke, M.; Ricci, P.; Riva, F.; Roach, C.; Romanelli, M.; Ryan, D.; Saarelma, S.; Saveliev, A.; Scannell, R.; Schekochihin, A.; Sharapov, S.; Sharples, R.; Shevchenko, V.; Shinohara, K.; Silburn, S.; Simpson, J.; Stanier, A.; Storrs, J.; Summers, H.; Takase, Y.; Tamain, P.; Tanabe, H.; Tanaka, H.; Tani, K.; Taylor, D.; Thomas, D.; Thomas-Davies, N.; Thornton, A.; Turnyanskiy, M.; Valovic, M.; Vann, R.; Van Wyk, F.; Walkden, N.; Watanabe, T.; Wilson, H.; Wischmeier, M.; Yamada, T.; Young, J.; Zoletnik, S.; the MAST Team; the EUROfusion MST1 Team

2017-10-01

New results from MAST are presented that focus on validating models in order to extrapolate to future devices. Measurements during start-up experiments have shown how the bulk ion temperature rise scales with the square of the reconnecting field. During the current ramp-up, models are not able to correctly predict the current diffusion. Experiments have been performed looking at edge and core turbulence. At the edge, detailed studies have revealed how filament characteristics are responsible for determining the near and far scrape off layer density profiles. In the core the intrinsic rotation and electron scale turbulence have been measured. The role that the fast ion gradient has on redistributing fast ions through fishbone modes has led to a redesign of the neutral beam injector on MAST Upgrade. In H-mode the turbulence at the pedestal top has been shown to be consistent with being due to electron temperature gradient modes. A reconnection process appears to occur during edge localized modes (ELMs) and the number of filaments released determines the power profile at the divertor. Resonant magnetic perturbations can mitigate ELMs provided the edge peeling response is maximised and the core kink response minimised. The mitigation of intrinsic error fields with toroidal mode number n  >  1 has been shown to be important for plasma performance.

On the stability conditions for theories of modified gravity in the presence of matter fields

NASA Astrophysics Data System (ADS)

De Felice, Antonio; Frusciante, Noemi; Papadomanolakis, Georgios

2017-03-01

We present a thorough stability analysis of modified gravity theories in the presence of matter fields. We use the Effective Field Theory framework for Dark Energy and Modified Gravity to retain a general approach for the gravity sector and a Sorkin-Schutz action for the matter one. Then, we work out the proper viability conditions to guarantee in the scalar sector the absence of ghosts, gradient and tachyonic instabilities. The absence of ghosts can be achieved by demanding a positive kinetic matrix, while the lack of a gradient instability is ensured by imposing a positive speed of propagation for all the scalar modes. In case of tachyonic instability, the mass eigenvalues have been studied and we work out the appropriate expressions. For the latter, an instability occurs only when the negative mass eigenvalue is much larger, in absolute value, than the Hubble parameter. We discuss the results for the minimally coupled quintessence model showing for a particular set of parameters two typical behaviours which in turn lead to a stable and an unstable configuration. Moreover, we find that the speeds of propagation of the scalar modes strongly depend on matter densities, for the beyond Horndeski theories. Our findings can be directly employed when testing modified gravity theories as they allow to identify the correct viability space.

Plenoptic mapping for imaging and retrieval of the complex field amplitude of a laser beam.

PubMed

Wu, Chensheng; Ko, Jonathan; Davis, Christopher C

2016-12-26

The plenoptic sensor has been developed to sample complicated beam distortions produced by turbulence in the low atmosphere (deep turbulence or strong turbulence) with high density data samples. In contrast with the conventional Shack-Hartmann wavefront sensor, which utilizes all the pixels under each lenslet of a micro-lens array (MLA) to obtain one data sample indicating sub-aperture phase gradient and photon intensity, the plenoptic sensor uses each illuminated pixel (with significant pixel value) under each MLA lenslet as a data point for local phase gradient and intensity. To characterize the working principle of a plenoptic sensor, we propose the concept of plenoptic mapping and its inverse mapping to describe the imaging and reconstruction process respectively. As a result, we show that the plenoptic mapping is an efficient method to image and reconstruct the complex field amplitude of an incident beam with just one image. With a proof of concept experiment, we show that adaptive optics (AO) phase correction can be instantaneously achieved without going through a phase reconstruction process under the concept of plenoptic mapping. The plenoptic mapping technology has high potential for applications in imaging, free space optical (FSO) communication and directed energy (DE) where atmospheric turbulence distortion needs to be compensated.

Orbital nodal surfaces: Topological challenges for density functionals

NASA Astrophysics Data System (ADS)

Aschebrock, Thilo; Armiento, Rickard; Kümmel, Stephan

2017-06-01

Nodal surfaces of orbitals, in particular of the highest occupied one, play a special role in Kohn-Sham density-functional theory. The exact Kohn-Sham exchange potential, for example, shows a protruding ridge along such nodal surfaces, leading to the counterintuitive feature of a potential that goes to different asymptotic limits in different directions. We show here that nodal surfaces can heavily affect the potential of semilocal density-functional approximations. For the functional derivatives of the Armiento-Kümmel (AK13) [Phys. Rev. Lett. 111, 036402 (2013), 10.1103/PhysRevLett.111.036402] and Becke88 [Phys. Rev. A 38, 3098 (1988), 10.1103/PhysRevA.38.3098] energy functionals, i.e., the corresponding semilocal exchange potentials, as well as the Becke-Johnson [J. Chem. Phys. 124, 221101 (2006), 10.1063/1.2213970] and van Leeuwen-Baerends (LB94) [Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] model potentials, we explicitly demonstrate exponential divergences in the vicinity of nodal surfaces. We further point out that many other semilocal potentials have similar features. Such divergences pose a challenge for the convergence of numerical solutions of the Kohn-Sham equations. We prove that for exchange functionals of the generalized gradient approximation (GGA) form, enforcing correct asymptotic behavior of the potential or energy density necessarily leads to irregular behavior on or near orbital nodal surfaces. We formulate constraints on the GGA exchange enhancement factor for avoiding such divergences.

T1 mapping with the variable flip angle technique: A simple correction for insufficient spoiling of transverse magnetization.

PubMed

Baudrexel, Simon; Nöth, Ulrike; Schüre, Jan-Rüdiger; Deichmann, Ralf

2018-06-01

The variable flip angle method derives T 1 maps from radiofrequency-spoiled gradient-echo data sets, acquired with different flip angles α. Because the method assumes validity of the Ernst equation, insufficient spoiling of transverse magnetization yields errors in T 1 estimation, depending on the chosen radiofrequency-spoiling phase increment (Δϕ). This paper presents a versatile correction method that uses modified flip angles α' to restore the validity of the Ernst equation. Spoiled gradient-echo signals were simulated for three commonly used phase increments Δϕ (50°/117°/150°), different values of α, repetition time (TR), T 1 , and a T 2 of 85 ms. For each parameter combination, α' (for which the Ernst equation yielded the same signal) and a correction factor C Δϕ (α, TR, T 1 ) = α'/α were determined. C Δϕ was found to be independent of T 1 and fitted as polynomial C Δϕ (α, TR), allowing to calculate α' for any protocol using this Δϕ. The accuracy of the correction method for T 2 values deviating from 85 ms was also determined. The method was tested in vitro and in vivo for variable flip angle scans with different acquisition parameters. The technique considerably improved the accuracy of variable flip angle-based T 1 maps in vitro and in vivo. The proposed method allows for a simple correction of insufficient spoiling in gradient-echo data. The required polynomial parameters are supplied for three common Δϕ. Magn Reson Med 79:3082-3092, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

A uniplanar three-axis gradient set for in vivo magnetic resonance microscopy.

PubMed

Demyanenko, Andrey V; Zhao, Lin; Kee, Yun; Nie, Shuyi; Fraser, Scott E; Tyszka, J Michael

2009-09-01

We present an optimized uniplanar magnetic resonance gradient design specifically tailored for MR imaging applications in developmental biology and histology. Uniplanar gradient designs sacrifice gradient uniformity for high gradient efficiency and slew rate, and are attractive for surface imaging applications where open access from one side of the sample is required. However, decreasing the size of the uniplanar gradient set presents several unique engineering challenges, particularly for heat dissipation and thermal insulation of the sample from gradient heating. We demonstrate a new three-axis, target-field optimized uniplanar gradient coil design that combines efficient cooling and insulation to significantly reduce sample heating at sample-gradient distances of less than 5mm. The instrument is designed for microscopy in horizontal bore magnets. Empirical gradient current efficiencies in the prototype coils lie between 3.75G/cm/A and 4.5G/cm/A with current and heating-limited maximum gradient strengths between 235G/cm and 450G/cm at a 2% duty cycle. The uniplanar gradient prototype is demonstrated with non-linearity corrections for both high-resolution structural imaging of tissue slices and for long time-course imaging of live, developing amphibian embryos in a horizontal bore 7T magnet.

Density gradient centrifugation of sperm from a subfertile stallion and effect of seminal plasma addition on fertility.

PubMed

Mari, Gaetano; Castagnetti, Carolina; Rizzato, Giovanni; Mislei, Beatrice; Iacono, Eleonora; Merlo, Barbara

2011-06-01

Stallions are not selected for fertility but for other criteria (pedigree, conformation, performances, progeny), therefore valuable but subfertile stallions with poor semen quality are frequently used in commercial breeding programs. The object of this study was to evaluate whether sperm selection through a silane-coated silica colloid gradient centrifugation, with or without the addition of seminal plasma of a high fertile stallion, could improve the pregnancy rates of an oligospermic valuable stallion in a commercial breeding program. In 2008 breeding season (experiment 1, n=104 mares), simple centrifugation and density gradient centrifugation of the sperm were compared. In 2009 and 2010 breeding seasons (experiment 2, n=125 mares), the effect of the addition of 5% seminal plasma to the extender after sperm selection was evaluated. In all mares deep horn uterine insemination was performed with 1 ml containing 50×10(6) morphologically normal progressive motile spermatozoa, 24-30 h after induction of ovulation with hCG. Pregnancy diagnosis by ultrasonography was performed 14 days following ovulation. Results showed a higher per cycle pregnancy rate (P>0.05) when sperm selection through a density gradient was used (62% vs. 42.3%, exp 1), while the addition of 5% seminal plasma did not influence the outcome (45.9% vs. 47.6%, exp 2) (P>0.05). An age-related decrease in the fertility of the stallion was observed when comparing the results from the different breeding seasons (P<0.05). In conclusion, sperm selection through a discontinuous density gradient enabled a normal per cycle pregnancy rate to be achieved from an oligospermic-subfertile stallion in a commercial breeding program, and no differences were observed regarding the addition of seminal plasma. Copyright © 2011 Elsevier B.V. All rights reserved.

Pancreatin-EDTA treatment affects buoyancy of cells in Cohn fraction V protein density gradients without residual effect on cell size.

PubMed

Sheridan, J W; Simmons, R J

1983-12-01

The buoyancy of suspension-grown Mastocytoma P815 X-2 cells in albumin-rich Cohn fraction V protein (CFVP) density gradients was found to be affected by prior incubation of the cells in pancreatin-EDTA salt solution. Whereas in pH 5.2 CFVP, pancreatin-EDTA treated cells behaved as if of reduced density when compared with the control 'undigested' group, in pH 7.3 CFVP they behaved as if of increased density. By contrast, pancreatin-EDTA treatment had no effect on the buoyancy of mastocytoma cells in polyvinylpyrrolidone-coated colloidal silica (PVP-CS, Percoll T.M.) density gradients of either pH 5.2 or pH 7.3. As cell size determinations failed to reveal alterations in cell size either as a direct result of pancreatin-EDTA treatment or as a combined consequence of such treatment and exposure to CFVP either with or without centrifugation, a mechanism involving a change in cell density other than during the centrifugation process itself seems unlikely. Binding studies employing 125I-CFVP, although indicating that CFVP bound to cells at 4 degrees, failed to reveal a pancreatin-EDTA treatment-related difference in the avidity of this binding. Although the mechanism of the pancreatin-EDTA-induced buoyancy shift in CFVP remains obscure, the absence of such an effect in PVP-CS suggests that the latter cell separation solution may more accurately be used to determine cell density.

Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional

NASA Astrophysics Data System (ADS)

Mardirossian, Narbe; Head-Gordon, Martin

2018-06-01

A meta-generalized gradient approximation, range-separated double hybrid (DH) density functional with VV10 non-local correlation is presented. The final 14-parameter functional form is determined by screening trillions of candidate fits through a combination of best subset selection, forward stepwise selection, and random sample consensus (RANSAC) outlier detection. The MGCDB84 database of 4986 data points is employed in this work, containing a training set of 870 data points, a validation set of 2964 data points, and a test set of 1152 data points. Following an xDH approach, orbitals from the ωB97M-V density functional are used to compute the second-order perturbation theory correction. The resulting functional, ωB97M(2), is benchmarked against a variety of leading double hybrid density functionals, including B2PLYP-D3(BJ), B2GPPLYP-D3(BJ), ωB97X-2(TQZ), XYG3, PTPSS-D3(0), XYGJ-OS, DSD-PBEP86-D3(BJ), and DSD-PBEPBE-D3(BJ). Encouragingly, the overall performance of ωB97M(2) on nearly 5000 data points clearly surpasses that of all of the tested density functionals. As a Rung 5 density functional, ωB97M(2) completes our family of combinatorially optimized functionals, complementing B97M-V on Rung 3, and ωB97X-V and ωB97M-V on Rung 4. The results suggest that ωB97M(2) has the potential to serve as a powerful predictive tool for accurate and efficient electronic structure calculations of main-group chemistry.

Reproducibility of MRI-Determined Proton Density Fat Fraction Across Two Different MR Scanner Platforms

PubMed Central

Kang, Geraldine H.; Cruite, Irene; Shiehmorteza, Masoud; Wolfson, Tanya; Gamst, Anthony C.; Hamilton, Gavin; Bydder, Mark; Middleton, Michael S.; Sirlin, Claude B.

2016-01-01

Purpose To evaluate magnetic resonance imaging (MRI)-determined proton density fat fraction (PDFF) reproducibility across two MR scanner platforms and, using MR spectroscopy (MRS)-determined PDFF as reference standard, to confirm MRI-determined PDFF estimation accuracy. Materials and Methods This prospective, cross-sectional, crossover, observational pilot study was approved by an Institutional Review Board. Twenty-one subjects gave written informed consent and underwent liver MRI and MRS at both 1.5T (Siemens Symphony scanner) and 3T (GE Signa Excite HD scanner). MRI-determined PDFF was estimated using an axial 2D spoiled gradient-recalled echo sequence with low flip-angle to minimize T1 bias and six echo-times to permit correction of T2* and fat-water signal interference effects. MRS-determined PDFF was estimated using a stimulated-echo acquisition mode sequence with long repetition time to minimize T1 bias and five echo times to permit T2 correction. Interscanner reproducibility of MRI determined PDFF was assessed by correlation analysis; accuracy was assessed separately at each field strength by linear regression analysis using MRS-determined PDFF as reference standard. Results 1.5T and 3T MRI-determined PDFF estimates were highly correlated (r = 0.992). MRI-determined PDFF estimates were accurate at both 1.5T (regression slope/intercept = 0.958/−0.48) and 3T (slope/intercept = 1.020/0.925) against the MRS-determined PDFF reference. Conclusion MRI-determined PDFF estimation is reproducible and, using MRS-determined PDFF as reference standard, accurate across two MR scanner platforms at 1.5T and 3T. PMID:21769986

Electrical conductivity of the Earth's mantle after one year of SWARM magnetic field measurements

NASA Astrophysics Data System (ADS)

Civet, François; Thebault, Erwan; Verhoeven, Olivier; Langlais, Benoit; Saturnino, Diana

2015-04-01

We present a global EM induction study using L1b Swarm satellite magnetic field measurements data down to a depth of 2000 km. Starting from raw measurements, we first derive a model for the main magnetic field, correct the data for a lithospheric field model, and further select the data to reduce the contributions of the ionospheric field. These computations allowed us to keep a full control on the data processes. We correct residual field from outliers and estimate the spherical harmonic coefficients of the transient field for periods between 2 and 256 days. We used full latitude range and all local times to keep a maximum amount of data. We perform a Bayesian inversion and construct a Markov chain during which model parameters are randomly updated at each iteration. We first consider regular layers of equal thickness and extra layers are added where conductivity contrast between successive layers exceed a threshold value. The mean and maximum likelihood of the electrical conductivity profile is then estimated from the probability density function. The obtained profile particularly shows a conductivity jump in the 600-700 km depth range, consistent with the olivine phase transition at 660 km depth. Our study is the first one to show such a conductivity increase in this depth range without any a priori informations on the internal strucutres. Assuming a pyrolitic mantle composition, this profile is interpreted in terms of temperature variations in the depth range where the probability density function is the narrowest. We finally obtained a temperature gradient in the lower mantle close to adiabatic.

Reproducibility of MRI-determined proton density fat fraction across two different MR scanner platforms.

PubMed

Kang, Geraldine H; Cruite, Irene; Shiehmorteza, Masoud; Wolfson, Tanya; Gamst, Anthony C; Hamilton, Gavin; Bydder, Mark; Middleton, Michael S; Sirlin, Claude B

2011-10-01

To evaluate magnetic resonance imaging (MRI)-determined proton density fat fraction (PDFF) reproducibility across two MR scanner platforms and, using MR spectroscopy (MRS)-determined PDFF as reference standard, to confirm MRI-determined PDFF estimation accuracy. This prospective, cross-sectional, crossover, observational pilot study was approved by an Institutional Review Board. Twenty-one subjects gave written informed consent and underwent liver MRI and MRS at both 1.5T (Siemens Symphony scanner) and 3T (GE Signa Excite HD scanner). MRI-determined PDFF was estimated using an axial 2D spoiled gradient-recalled echo sequence with low flip-angle to minimize T1 bias and six echo-times to permit correction of T2* and fat-water signal interference effects. MRS-determined PDFF was estimated using a stimulated-echo acquisition mode sequence with long repetition time to minimize T1 bias and five echo times to permit T2 correction. Interscanner reproducibility of MRI determined PDFF was assessed by correlation analysis; accuracy was assessed separately at each field strength by linear regression analysis using MRS-determined PDFF as reference standard. 1.5T and 3T MRI-determined PDFF estimates were highly correlated (r = 0.992). MRI-determined PDFF estimates were accurate at both 1.5T (regression slope/intercept = 0.958/-0.48) and 3T (slope/intercept = 1.020/0.925) against the MRS-determined PDFF reference. MRI-determined PDFF estimation is reproducible and, using MRS-determined PDFF as reference standard, accurate across two MR scanner platforms at 1.5T and 3T. Copyright © 2011 Wiley-Liss, Inc.

Assessment of coronary artery stenosis pressure gradient by quantitative coronary arteriography in patients with coronary artery disease.

PubMed

Atar, D; Ramanujam, P S; Saunamäki, K; Haunsø, S

1994-01-01

The aim of the study described here was to correlate coronary artery (CA) stenosis pressure gradients calculated by quantitative coronary arteriography (QCA) to invasively measured transstenotic pressure drops in patients with anginal symptoms and with known or suspected coronary artery disease. Furthermore, the known mathematical models are improved by introducing (1) pressure catheter-corrected minimal stenosis area, (2) modification of flow assumptions, and (3) stenosis exit angle. Included in the study were 45 patients with 61 stenoses. The visually estimated CA lesion severity in these non-complex stenoses was in the equivocal range of 40-70%. All measurements were performed after intracoronary administration of nifedipine and nitroglycerin. Stenosis dimensions were assessed from magnified cinefilms, using hand-held calipers. Highly significant overall correlation was found between measured and calculated pressure gradients with correction for the impact of the intracoronary catheter (P < 0.00001, r = 0.84). In particular, a substantial number of stenoses with haemodynamically-insignificant pressure gradients were identified by hydrodynamic calculations. In conclusion, the great majority of the coronary artery stenoses could be classified reliably by QCA as being haemodynamically insignificant or significant, respectively.

Density gradient electrophoresis of cultured human embryonic kidney cells

NASA Technical Reports Server (NTRS)

Plank, L. D.; Kunze, M. E.; Giranda, V.; Todd, P. W.

1985-01-01

Ground based confirmation of the electrophoretic heterogeneity of human embryonic kidney cell cultures, the general characterization of their electrophoretic migration, and observations on the general properties of cultures derived from electrophoretic subpopulations were studied. Cell migration in a density gradient electrophoresis column and cell electrophoretic mobility was determined. The mobility and heterogeneity of cultured human embryonic kidney cells with those of fixed rat erythrocytes as model test particle was compared. Electrophoretically separated cell subpopulations with respect to size, viability, and culture characteristics were examined.

The boundary condition for vertical velocity and its interdependence with surface gas exchange

NASA Astrophysics Data System (ADS)

Kowalski, Andrew S.

2017-07-01

The law of conservation of linear momentum is applied to surface gas exchanges, employing scale analysis to diagnose the vertical velocity (w) in the boundary layer. Net upward momentum in the surface layer is forced by evaporation (E) and defines non-zero vertical motion, with a magnitude defined by the ratio of E to the air density, as w = E/ρ. This is true even right down at the surface where the boundary condition is w|0 = E/ρ|0 (where w|0 and ρ|0 represent the vertical velocity and density of air at the surface). This Stefan flow velocity implies upward transport of a non-diffusive nature that is a general feature of the troposphere but is of particular importance at the surface, where it assists molecular diffusion with upward gas migration (of H2O, for example) but opposes that of downward-diffusing species like CO2 during daytime. The definition of flux-gradient relationships (eddy diffusivities) requires rectification to exclude non-diffusive transport, which does not depend on scalar gradients. At the microscopic scale, the role of non-diffusive transport in the process of evaporation from inside a narrow tube - with vapour transport into an overlying, horizontal airstream - was described long ago in classical mechanics and is routinely accounted for by chemical engineers, but has been neglected by scientists studying stomatal conductance. Correctly accounting for non-diffusive transport through stomata, which can appreciably reduce net CO2 transport and marginally boost that of water vapour, should improve characterisations of ecosystem and plant functioning.

Magnetic field shift due to mechanical vibration in functional magnetic resonance imaging.

PubMed

Foerster, Bernd U; Tomasi, Dardo; Caparelli, Elisabeth C

2005-11-01

Mechanical vibrations of the gradient coil system during readout in echo-planar imaging (EPI) can increase the temperature of the gradient system and alter the magnetic field distribution during functional magnetic resonance imaging (fMRI). This effect is enhanced by resonant modes of vibrations and results in apparent motion along the phase encoding direction in fMRI studies. The magnetic field drift was quantified during EPI by monitoring the resonance frequency interleaved with the EPI acquisition, and a novel method is proposed to correct the apparent motion. The knowledge on the frequency drift over time was used to correct the phase of the k-space EPI dataset. Since the resonance frequency changes very slowly over time, two measurements of the resonance frequency, immediately before and after the EPI acquisition, are sufficient to remove the field drift effects from fMRI time series. The frequency drift correction method was tested "in vivo" and compared to the standard image realignment method. The proposed method efficiently corrects spurious motion due to magnetic field drifts during fMRI. (c) 2005 Wiley-Liss, Inc.

Correction to: Seasonal differences in the response of Arctic cyclones to climate change in CESM1

NASA Astrophysics Data System (ADS)

Day, Jonathan J.; Holland, Marika M.; Hodges, Kevin I.

2018-02-01

In the original publication, Figs. 4 and 5 of the original article have the units of meridional temperature gradient, dSAT/dy, incorrectly stated as K/km, rather than K/100 km. In addition, the values of area mean dSAT/dy in subfigures 5d, e and f are incorrect. The correct Figs. 4 and 5 appear below. The original article was corrected.

Population ecology of the gulf ribbed mussel across a salinity gradient: recruitment, growth and density

USGS Publications Warehouse

Honig, Aaron; Supan, John; LaPeyre, Megan K.

2015-01-01

Benthic intertidal bivalves play an essential role in estuarine ecosystems by contributing to habitat provision, water filtration, and promoting productivity. As such, changes that impact population distributions and persistence of local bivalve populations may have large ecosystem level consequences. Recruitment, growth, mortality, population size structure and density of the gulf coast ribbed mussel, Geukensia granosissima, were examined across a salinity gradient in southeastern Louisiana. Data were collected along 100-m transects at interior and edge marsh plots located at duplicate sites in upper (salinity ~4 psu), central (salinity ~8 psu) and lower (salinity ~15 psu) Barataria Bay, Louisiana, U.S.A. Growth, mortality and recruitment were measured in established plots from April through November 2012. Mussel densities were greatest within the middle bay (salinity ~8) regardless of flooding regime, but strongly associated with highest stem densities of Juncus roemerianus vegetation. Mussel recruitment, growth, size and survival were significantly higher at mid and high salinity marsh edge sites as compared to all interior marsh and low salinity sites. The observed patterns of density, growth and mortality in Barataria Bay may reflect detrital food resource availability, host vegetation community distribution along the salinity gradient, salinity tolerance of the mussel, and reduced predation at higher salinity edge sites.

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

PubMed

Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

2015-09-08

We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

Adaptive topographic mass correction for satellite gravity and gravity gradient data

NASA Astrophysics Data System (ADS)

Holzrichter, Nils; Szwillus, Wolfgang; Götze, Hans-Jürgen

2014-05-01

Subsurface modelling with gravity data includes a reliable topographic mass correction. Since decades, this mandatory step is a standard procedure. However, originally methods were developed for local terrestrial surveys. Therefore, these methods often include defaults like a limited correction area of 167 km around an observation point, resampling topography depending on the distance to the station or disregard the curvature of the earth. New satellite gravity data (e.g. GOCE) can be used for large scale lithospheric modelling with gravity data. The investigation areas can include thousands of kilometres. In addition, measurements are located in the flight height of the satellite (e.g. ~250 km for GOCE). The standard definition of the correction area and the specific grid spacing around an observation point was not developed for stations located in these heights and areas of these dimensions. This asks for a revaluation of the defaults used for topographic correction. We developed an algorithm which resamples the topography based on an adaptive approach. Instead of resampling topography depending on the distance to the station, the grids will be resampled depending on its influence at the station. Therefore, the only value the user has to define is the desired accuracy of the topographic correction. It is not necessary to define the grid spacing and a limited correction area. Furthermore, the algorithm calculates the topographic mass response with a spherical shaped polyhedral body. We show examples for local and global gravity datasets and compare the results of the topographic mass correction to existing approaches. We provide suggestions how satellite gravity and gradient data should be corrected.

Effects of horizontal refractivity gradients on the accuracy of laser ranging to satellites

NASA Technical Reports Server (NTRS)

Gardner, C. S.

1976-01-01

Numerous formulas have been developed to partially correct laser ranging data for the effects of atmospheric refraction. All the formulas assume the atmospheric refractivity profile is spherically symmetric. The effects of horizontal refractivity gradients are investigated by ray tracing through spherically symmetric and three-dimensional refractivity profiles. The profiles are constructed from radiosonde data. The results indicate that the horizontal gradients introduce an rms error of approximately 3 cm when the satellite is near 10 deg elevation. The error decreases to a few millimeters near zenith.

Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

PubMed

Mezei, Pál D; Csonka, Gábor I; Ruzsinszky, Adrienn; Sun, Jianwei

2015-01-13

A correct description of the anion-π interaction is essential for the design of selective anion receptors and channels and important for advances in the field of supramolecular chemistry. However, it is challenging to do accurate, precise, and efficient calculations of this interaction, which are lacking in the literature. In this article, by testing sets of 20 binary anion-π complexes of fluoride, chloride, bromide, nitrate, or carbonate ions with hexafluorobenzene, 1,3,5-trifluorobenzene, 2,4,6-trifluoro-1,3,5-triazine, or 1,3,5-triazine and 30 ternary π-anion-π' sandwich complexes composed from the same monomers, we suggest domain-based local-pair natural orbital coupled cluster energies extrapolated to the complete basis-set limit as reference values. We give a detailed explanation of the origin of anion-π interactions, using the permanent quadrupole moments, static dipole polarizabilities, and electrostatic potential maps. We use symmetry-adapted perturbation theory (SAPT) to calculate the components of the anion-π interaction energies. We examine the performance of the direct random phase approximation (dRPA), the second-order screened exchange (SOSEX), local-pair natural-orbital (LPNO) coupled electron pair approximation (CEPA), and several dispersion-corrected density functionals (including generalized gradient approximation (GGA), meta-GGA, and double hybrid density functional). The LPNO-CEPA/1 results show the best agreement with the reference results. The dRPA method is only slightly less accurate and precise than the LPNO-CEPA/1, but it is considerably more efficient (6-17 times faster) for the binary complexes studied in this paper. For 30 ternary π-anion-π' sandwich complexes, we give dRPA interaction energies as reference values. The double hybrid functionals are much more efficient but less accurate and precise than dRPA. The dispersion-corrected double hybrid PWPB95-D3(BJ) and B2PLYP-D3(BJ) functionals perform better than the GGA and meta-GGA functionals for the present test set.

Simplified DFT methods for consistent structures and energies of large systems

NASA Astrophysics Data System (ADS)

Caldeweyher, Eike; Gerit Brandenburg, Jan

2018-05-01

Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be the method of choice for the generation of reliable geometries in the foreseeable future. Here, we present a hierarchy of simplified DFT methods designed for consistent structures and non-covalent interactions of large systems with particular focus on molecular crystals. The covered methods are a minimal basis set Hartree–Fock (HF-3c), a small basis set screened exchange hybrid functional (HSE-3c), and a generalized gradient approximated functional evaluated in a medium-sized basis set (B97-3c), all augmented with semi-classical correction potentials. We give an overview on the methods design, a comprehensive evaluation on established benchmark sets for geometries and lattice energies of molecular crystals, and highlight some realistic applications on large organic crystals with several hundreds of atoms in the primitive unit cell.

Electrical conductivity of the Earth's mantle from the first Swarm magnetic field measurements

NASA Astrophysics Data System (ADS)

Civet, F.; Thébault, E.; Verhoeven, O.; Langlais, B.; Saturnino, D.

2015-05-01

We present a 1-D electrical conductivity profile of the Earth's mantle down to 2000 km derived from L1b Swarm satellite magnetic field measurements from November 2013 to September 2014. We first derive a model for the main magnetic field, correct the data for a lithospheric field model, and additionally select the data to reduce the contributions of the ionospheric field. We then model the primary and induced magnetospheric fields for periods between 2 and 256 days and perform a Bayesian inversion to obtain the probability density function for the electrical conductivity as function of depth. The conductivity increases by 3 orders of magnitude in the 400-900 km depth range. Assuming a pyrolitic mantle composition, this profile is interpreted in terms of temperature variations leading to a temperature gradient in the lower mantle that is close to adiabatic.

On the evaluation of the gravity effects of polyhedral bodies and a consistent treatment of related singularities

NASA Astrophysics Data System (ADS)

D'Urso, M. G.

2013-03-01

We show that the singularities which can affect the computation of the gravity effects (potential, gravity and tensor gradient fields) can be systematically addressed by invoking distribution theory and suitable formulas of differential calculus. Thus, differently from previous contributions on the subject, the use of a-posteriori corrections of the formulas derived in absence of singularities can be ruled out. The general approach presented in the paper is further specialized to the case of polyhedral bodies and detailed for a rectangular prism having a constant mass density. With reference to this last case, we derive novel expressions for the related gravitational field, as well as for its first and second derivative, at an observation point coincident with a prism vertex and show that they turn out to be more compact than the ones reported in the specialized literature.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tokár, K.; Derian, R.; Mitas, L.

Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo providesmore » an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.« less

Evolution of stress and microstructure in silicon-doped aluminum gallium nitride thin films

NASA Astrophysics Data System (ADS)

Manning, Ian C.

The present work examines the effects of the Si incorporation on the stress evolution of AlxGa1-xN thin films deposited using metalorganic chemical vapor deposition. Specifically, tensile stress generation was evaluated using an in situ wafer curvature measurement technique, and correlated with the inclination of edge-type threading dislocations observed with transmission electron microscopy (TEM). This microstructural process had been theorized to relax compressive strain with increasing film thickness by expanding the missing planes of atoms associated with the dislocations. Prior work regarded dislocation bending as being the result of an effective climb mechanism. In a preliminary investigation, the accuracy of the model derived to quantify the strain induced by dislocation inclination was tested. The relevant parameters were measured to calculate a theoretical stress gradient, which was compared with the gradient as extract from experimental stress data. The predicted value was found to overestimate the measured value. It was also confirmed during the preliminary investigation that Si incorporation alone was sufficient to initiate dislocation bending. The overestimation of the stress gradient yielded by the prediction of the model was then addressed by exploring the effects of dislocation annihilation and fusion reactions occurring during film growth. Si-doped Al0.42Ga 0.58N layers exhibiting inclined threading dislocations were grown to different thicknesses. The dislocation density at the surface of each sample was then measured using plan-view TEM, and was found to be inversely proportional to the thickness. As the original model assumed a constant dislocation density, applying the correction for its reduction yielded a better prediction of the stress evolution. In an attempt to extend the predictive capabilities of the model beyond the single composition examined above, and to better understand the interaction of Si with the host AlxGa1-xN lattice, several sets of AlxGa1-xN films were grown, each with a unique composition. The Si doping level was varied within each set. It was determined that the dominant influence on tensile strain generation is in fact the initial dislocation density, which increased with increasing Al content as observed with plan-view TEM. This was expounded in a series of modeling examples. In addition, threading dislocation inclination was studied in nominally undoped and Si-doped Al xGa1-xN grown under conditions of tensile stress to isolate the influence of Si from that of compressive stress, which had also been found to induce dislocation bending. The effects due to Si and compressive stress were found not to combine as expected, based on a stochastic model of dislocation jog formation that had been developed in prior work to describe the inclination mechanism. Having confirmed the strong, direct relationship between the initial dislocation density and the degree of tensile stress generated in the Al xGa1-xN epilayers during growth, an effort was made to demonstrate the advantage that might be gained by using AlN substrates rather than SiC. In principle, AlN provides a growth surface that inhibits defect formation due to its close similarity to AlxGa1-xN lattice structure and chemistry, particularly at high Al mole fractions. Threading dislocation densities were reduced by an order of magnitude in comparison with samples grown on SiC, with a corresponding reduction in the stress gradient arising from dislocation inclination. (Abstract shortened by UMI.)

Spatial and Temporal Trends in the Density Stratification of Long Island Sound

NASA Astrophysics Data System (ADS)

Marchese, P.

2017-12-01

The density structure of Long Island Sound (LIS) was studied using historical hydrographic data. Like many estuaries, LIS suffers from hypoxia during the summer months; a result of the density stratification caused by surface warming and weak wind conditions. In summer, the water column is stratified at both ends (east and west) with a vertically well mixed region near the middle. During these months, the western side of LIS experiences low bottom dissolved from the higher nutrient influx and the resulting oxygen demand. Eastern LIS does not experience hypoxia despite sometimes being more highly stratified than the west because these bottom water are regularly ventilated by incoming higher DO water from outside. Topography and density gradients prevent the low DO water from encroaching to the eastern basin. In the fall, changing atmospheric conditions weakens the density stratification throughout LIS, although in some regions the vertical gradient will persist, sometimes until January.

Numerical Study of Hydrothermal Wave Suppression in Thermocapillary Flow Using a Predictive Control Method

NASA Astrophysics Data System (ADS)

Muldoon, F. H.

2018-04-01

Hydrothermal waves in flows driven by thermocapillary and buoyancy effects are suppressed by applying a predictive control method. Hydrothermal waves arise in the manufacturing of crystals, including the "open boat" crystal growth process, and lead to undesirable impurities in crystals. The open boat process is modeled using the two-dimensional unsteady incompressible Navier-Stokes equations under the Boussinesq approximation and the linear approximation of the surface thermocapillary force. The flow is controlled by a spatially and temporally varying heat flux density through the free surface. The heat flux density is determined by a conjugate gradient optimization algorithm. The gradient of the objective function with respect to the heat flux density is found by solving adjoint equations derived from the Navier-Stokes ones in the Boussinesq approximation. Special attention is given to heat flux density distributions over small free-surface areas and to the maximum admissible heat flux density.

The low thermal gradient CZ technique as a way of growing of dislocation-free germanium crystals

NASA Astrophysics Data System (ADS)

Moskovskih, V. A.; Kasimkin, P. V.; Shlegel, V. N.; Vasiliev, Y. V.; Gridchin, V. A.; Podkopaev, O. I.

2014-09-01

This paper considers the possibility of growth of dislocation-free germanium single crystals. This is achieved by reducing the temperature gradients at the level of 1 K/cm and lower. Single germanium crystals 45-48 mm in diameter with a dislocation density of 102 cm-2 were grown by a Low Thermal Gradient Czochralski technique (LTG CZ).

SU-E-T-129: Dosimetric Evaluation of the Impact of Density Correction On Dose Calculation of Breast Cancer Treatment: A Study Based On RTOG 1005 Cases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, J; Yu, Y

Purpose: RTOG 1005 requires density correction in the dose calculation of breast cancer radiation treatment. The aim of the study was to evaluate the impact of density correction on the dose calculation. Methods: Eight cases were studied, which were planned on an XiO treatment planning system with pixel-by-pixel density correction using a superposition algorithm, following RTOG 1005 protocol requirements. Four were protocol Arm 1 (standard whole breast irradiation with sequential boost) cases and four were Arm 2 (hypofractionated whole breast irradiation with concurrent boost) cases. The plans were recalculated with the same monitor units without density correction. Dose calculations withmore » and without density correction were compared. Results: Results of Arm 1 and Arm 2 cases showed similar trends in the comparison. The average differences between the calculations with and without density correction (difference = Without - With) among all the cases were: -0.82 Gy (range: -2.65∼−0.18 Gy) in breast PTV Eval D95, −0.75 Gy (range: −1.23∼0.26 Gy) in breast PTV Eval D90, −1.00 Gy (range: −2.46∼−0.29 Gy) in lumpectomy PTV Eval D95, −0.78 Gy (range: −1.30∼0.11 Gy) in lumpectomy PTV Eval D90, −0.43% (range: −0.95∼−0.14%) in ipsilateral lung V20, −0.81% (range: −1.62∼−0.26%) in V16, −1.95% (range: −4.13∼−0.84%) in V10, −2.64% (−5.55∼−1.04%) in V8, −4.19% (range: −6.92∼−1.81%) in V5, and −4.95% (range: −7.49∼−2.01%) in V4, respectively. The differences in other normal tissues were minimal. Conclusion: The effect of density correction was observed in breast target doses (an average increase of ∼1 Gy in D95 and D90, compared to the calculation without density correction) and exposed ipsilateral lung volumes in low dose region (average increases of ∼4% and ∼5% in V5 and V4, respectively)« less