Energy-density field approach for low- and medium-frequency vibroacoustic analysis of complex structures using a statistical computational model

NASA Astrophysics Data System (ADS)

Kassem, M.; Soize, C.; Gagliardini, L.

2009-06-01

In this paper, an energy-density field approach applied to the vibroacoustic analysis of complex industrial structures in the low- and medium-frequency ranges is presented. This approach uses a statistical computational model. The analyzed system consists of an automotive vehicle structure coupled with its internal acoustic cavity. The objective of this paper is to make use of the statistical properties of the frequency response functions of the vibroacoustic system observed from previous experimental and numerical work. The frequency response functions are expressed in terms of a dimensionless matrix which is estimated using the proposed energy approach. Using this dimensionless matrix, a simplified vibroacoustic model is proposed.

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.

Precision Electron Density Measurements in the SSX MHD Wind Tunnel

NASA Astrophysics Data System (ADS)

Suen-Lewis, Emma M.; Barbano, Luke J.; Shrock, Jaron E.; Kaur, Manjit; Schaffner, David A.; Brown, Michael R.

2017-10-01

We characterize fluctuations of the line averaged electron density of Taylor states produced by the magnetized coaxial plasma gun of the SSX device using a 632.8 nm HeNe laser interferometer. The analysis method uses the electron density dependence of the refractive index of the plasma to determine the electron density of the Taylor states. Typical magnetic field and density values in the SSX device approach about B ≅ 0.3 T and n = 0 . 4 ×1016 cm-3 . Analysis is improved from previous density measurement methods by developing a post-processing method to remove relative phase error between interferometer outputs and to account for approximately linear phase drift due to low-frequency mechanical vibrations of the interferometer. Precision density measurements coupled with local measurements of the magnetic field will allow us to characterize the wave composition of SSX plasma via density vs. magnetic field correlation analysis, and compare the wave composition of SSX plasma with that of the solar wind. Preliminary results indicate that density and magnetic field appear negatively correlated. Work supported by DOE ARPA-E ALPHA program.

A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

PubMed

Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans

2014-03-11

We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.

Combination of complex momentum representation and Green's function methods in relativistic mean-field theory

NASA Astrophysics Data System (ADS)

Shi, Min; Niu, Zhong-Ming; Liang, Haozhao

2018-06-01

We have combined the complex momentum representation method with the Green's function method in the relativistic mean-field framework to establish the RMF-CMR-GF approach. This new approach is applied to study the halo structure of 74Ca. All the continuum level density of concerned resonant states are calculated accurately without introducing any unphysical parameters, and they are independent of the choice of integral contour. The important single-particle wave functions and densities for the halo phenomenon in 74Ca are discussed in detail.

Sound Source Identification Through Flow Density Measurement and Correlation With Far Field Noise

NASA Technical Reports Server (NTRS)

Panda, J.; Seasholtz, R. G.

2001-01-01

Sound sources in the plumes of unheated round jets, in the Mach number range 0.6 to 1.8, were investigated experimentally using "casuality" approach, where air density fluctuations in the plumes were correlated with the far field noise. The air density was measured using a newly developed Molecular Rayleigh scattering based technique, which did not require any seeding. The reference at the end provides a detailed description of the measurement technique.

Ensemble Density Functional Approach to the Quantum Hall Effect

NASA Astrophysics Data System (ADS)

Heinonen, O.

1997-03-01

The fractional quantum Hall effect (FQHE) occurs in a two-dimensional electron gas of density n when a strong magnetic field perpendicular to the plane of the electron gas takes on certain strengths B(n). At these magnetic field strengths the system is incompressible, i.e., there is a finite cost in energy for creating charge density fluctuations in the bulk. Even so the boundary of the electron gas supports gapless modes of density waves. The bulk energy gap arises because of the strong electron-electron interactions. There are very good models for infinite homogeneous systems and for the gapless excitations of the boundary of the electron gas. But in order to explain experiments on quantum Hall systems, including Hall bars and quantum dots, new approaches are needed which can accurately describe inhomogeneous systems, including Landau level mixing and the spin degree of freedom. One possibility is an ensemble density functional theory approach that we have developed.(O. Heinonen, M.I. Lubin, and M.D. Johnson, Phys. Rev. Lett. 75), 4110 (1995)(O. Heinonen, M.I. Lubin, and M.D. Johnson, Int. J. Quant. Chem, December 1996) We have applied this to study edge reconstructions of spin-polarized quantum dots. The results for a six-electron test case are in excellent agreement with numerical diagonalizations. For larger systems, compressible and incompressible strips appear as the magnetic field is increased from the region in which a dot forms a compact so-called maximum density droplet. We have recently included spin degree of freedom to study the stability of a maximum density droplet, and charge-spin textures in inhomogeneous systems. As an example, when the Zeeman coupling is decreased, we find that the maximum density droplet develops a spin-structured edge instability. This implies that the spin degree of freedom may play a significant role in the study of edge modes at low or moderate magnetic fields.

Fermion Cooper pairing with unequal masses: Standard field theory approach

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

He Lianyi; Jin Meng; Zhuang Pengfei

Fermion Cooper pairing with unequal masses is investigated in a standard field theory approach. We derived the superfluid density and Meissner mass squared of the U(1) gauge field in a general two-species model and found that the often used proportional relation between the two quantities is broken when the fermion masses are unequal. In the weak-coupling region, the superfluid density is always negative but the Meissner mass squared becomes mostly positive when the mass ratio between the pairing fermions is large enough. We established a proper momentum configuration of the LOFF pairing with unequal masses and showed that the LOFFmore » state is energetically favored due to the negative superfluid density. The single-plane-wave LOFF state is physically equivalent to an anisotropic state with a spontaneously generated superflow. The extension to a finite-range interaction is briefly discussed.« less

Modeling and Numerical Simulation of Microwave Pulse Propagation in Air Breakdown Environment

NASA Technical Reports Server (NTRS)

Kuo, S. P.; Kim, J.

1991-01-01

Numerical simulation is used to investigate the extent of the electron density at a distant altitude location which can be generated by a high-power ground-transmitted microwave pulse. This is done by varying the power, width, shape, and carrier frequency of the pulse. The results show that once the breakdown threshold field is exceeded in the region below the desired altitude location, electron density starts to build up in that region through cascading breakdown. The generated plasma attenuates the pulse energy (tail erosion) and thus deteriorates the energy transmission to the destined altitude. The electron density saturates at a level limited by the pulse width and the tail erosion process. As the pulse continues to travel upward, though the breakdown threshold field of the background air decreases, the pulse energy (width) is reduced more severely by the tail erosion process. Thus, the electron density grows more quickly at the higher altitude, but saturates at a lower level. Consequently, the maximum electron density produced by a single pulse at 50 km altitude, for instance, is limited to a value below 10(exp 6) cm(exp -3). Three different approaches are examined to determine if the ionization at the destined location can be improved: a repetitive pulse approach, a focused pulse approach, and two intersecting beams. Only the intersecting beam approach is found to be practical for generating the desired density level.

Gas density field imaging in shock dominated flows using planar laser scattering

NASA Astrophysics Data System (ADS)

Pickles, Joshua D.; Mettu, Balachandra R.; Subbareddy, Pramod K.; Narayanaswamy, Venkateswaran

2018-07-01

Planar laser scattering (PLS) imaging of ice particulates present in a supersonic stream is demonstrated to measure 2D gas density fields of shock dominated flows in low enthalpy test facilities. The technique involves mapping the PLS signal to gas density using a calibration curve that accounts for the seed particulate size distribution change across the shock wave. The PLS technique is demonstrated in a shock boundary layer interaction generated by a sharp fin placed on a cylindrical surface in Mach 2.5 flow. The shock structure generated in this configuration has complicating effects from the finite height of the fin as well as the 3D relief offered by the cylindrical surface, which result in steep spatial gradients as well as a wide range of density jumps across different locations of the shock structure. Instantaneous and mean PLS fields delineated the inviscid, separation, and reattachment shock structures at various downstream locations. The inviscid shock assumed increasingly larger curvature with downstream distance; concomitantly, the separation shock wrapped around the cylinder and the separation shock foot missed the cylinder surface entirely. The density fields obtained from the PLS technique were evaluated using RANS simulations of the same flowfield. Comparisons between the computed and measured density fields showed excellent agreement over the entire measurable region that encompassed the flow processed by inviscid, separation, and reattachment shocks away from viscous regions. The PLS approach demonstrated in this work is also shown to be largely independent of the seed particulates, which lends the extension of this approach to a wide range of test facilities.

Prediction and realization of ITER-like pedestal pressure in the high- B tokamak Alcator C-Mod

NASA Astrophysics Data System (ADS)

Hughes, Jerry

2017-10-01

Fusion power in a burning plasma will scale as the square of the plasma pressure, which is increased in a straightforward way by increasing magnetic field: Pfus p2 B4 . Experiments on Alcator C-Mod, a compact high- B tokamak, have tested predictive capability for pedestal pressure, at toroidal field BT up to 8T , and poloidal field BP up to 1T . These reactor-like fields enable C-Mod to approach an ITER predicted value of 90kPa . This is expected if, as in the EPED model, the pedestal is constrained by onset of kinetic ballooning modes (KBMs) and peeling-ballooning modes (PMB), yielding a pressure pedestal approximately as pped BT ×BP . One successful path to high confinement on C-Mod is the high-density (ne > 3 ×1020m-3) approach, pursued using enhanced D-alpha (EDAs) H-mode. In EDA H-mode, transport regulates both the pedestal profiles and the core impurity content, holding the pedestal stationary, at just below the PBM stability boundary. We have extended this stationary ELM-suppressed regime to the highest magnetic fields achievable on C-Mod, and used it to approach the maximum pedestal predicted by EPED at high density: pped 60kPa . Another approach to high pressure utilizes a pedestal limited by PBMs at low collisionality, where pressure increases with density and EPED predicts access to a higher ``Super H'' solution for pped. Experiments at reduced density (ne < 2 ×1020m-3) and strong plasma shaping (δ > 0.5) accessed these regimes on C-Mod, producing pedestals with world record pped 80kPa , at Tped 2keV . In both the high and low density approaches, the impact of the pedestal on core performance is substantial. Our exploration of high pedestal regimes yielded a volume-averaged pressure 〈 p 〉 > 2atm , a world record value for a magnetic fusion device. The results hold promise for the projection of pedestal pressure and overall performance of high field burning plasma devices. Supported by U.S. Department of Energy awards DE-FC02-99ER54512, DE-FG02-95ER54309, DE-FC02-06ER54873, DE-AC02-09CH11466, DE-SC0007880 using Alcator C-Mod, a DOE Office of Science User Facility.

Small-mammal density estimation: A field comparison of grid-based vs. web-based density estimators

USGS Publications Warehouse

Parmenter, R.R.; Yates, Terry L.; Anderson, D.R.; Burnham, K.P.; Dunnum, J.L.; Franklin, A.B.; Friggens, M.T.; Lubow, B.C.; Miller, M.; Olson, G.S.; Parmenter, Cheryl A.; Pollard, J.; Rexstad, E.; Shenk, T.M.; Stanley, T.R.; White, Gary C.

2003-01-01

Statistical models for estimating absolute densities of field populations of animals have been widely used over the last century in both scientific studies and wildlife management programs. To date, two general classes of density estimation models have been developed: models that use data sets from capture–recapture or removal sampling techniques (often derived from trapping grids) from which separate estimates of population size (NÌ‚) and effective sampling area (AÌ‚) are used to calculate density (DÌ‚ = NÌ‚/AÌ‚); and models applicable to sampling regimes using distance-sampling theory (typically transect lines or trapping webs) to estimate detection functions and densities directly from the distance data. However, few studies have evaluated these respective models for accuracy, precision, and bias on known field populations, and no studies have been conducted that compare the two approaches under controlled field conditions. In this study, we evaluated both classes of density estimators on known densities of enclosed rodent populations. Test data sets (n = 11) were developed using nine rodent species from capture–recapture live-trapping on both trapping grids and trapping webs in four replicate 4.2-ha enclosures on the Sevilleta National Wildlife Refuge in central New Mexico, USA. Additional “saturation” trapping efforts resulted in an enumeration of the rodent populations in each enclosure, allowing the computation of true densities. Density estimates (DÌ‚) were calculated using program CAPTURE for the grid data sets and program DISTANCE for the web data sets, and these results were compared to the known true densities (D) to evaluate each model's relative mean square error, accuracy, precision, and bias. In addition, we evaluated a variety of approaches to each data set's analysis by having a group of independent expert analysts calculate their best density estimates without a priori knowledge of the true densities; this “blind” test allowed us to evaluate the influence of expertise and experience in calculating density estimates in comparison to simply using default values in programs CAPTURE and DISTANCE. While the rodent sample sizes were considerably smaller than the recommended minimum for good model results, we found that several models performed well empirically, including the web-based uniform and half-normal models in program DISTANCE, and the grid-based models Mb and Mbh in program CAPTURE (with AÌ‚ adjusted by species-specific full mean maximum distance moved (MMDM) values). These models produced accurate DÌ‚ values (with 95% confidence intervals that included the true D values) and exhibited acceptable bias but poor precision. However, in linear regression analyses comparing each model's DÌ‚ values to the true D values over the range of observed test densities, only the web-based uniform model exhibited a regression slope near 1.0; all other models showed substantial slope deviations, indicating biased estimates at higher or lower density values. In addition, the grid-based DÌ‚ analyses using full MMDM values for WÌ‚ area adjustments required a number of theoretical assumptions of uncertain validity, and we therefore viewed their empirical successes with caution. Finally, density estimates from the independent analysts were highly variable, but estimates from web-based approaches had smaller mean square errors and better achieved confidence-interval coverage of D than did grid-based approaches. Our results support the contention that web-based approaches for density estimation of small-mammal populations are both theoretically and empirically superior to grid-based approaches, even when sample size is far less than often recommended. In view of the increasing need for standardized environmental measures for comparisons among ecosystems and through time, analytical models based on distance sampling appear to offer accurate density estimation approaches for research studies involving small-mammal abundances.

Empirical temperature-dependent intermolecular potentials determined by data mining from crystal data

NASA Astrophysics Data System (ADS)

Hofmann, D. W. M.; Kuleshova, L. N.

2018-05-01

Modern force fields are accurate enough to describe thermal effects in molecular crystals. Here, we have extended our earlier approach to discrete force fields for various temperatures to a force field with a continuous function. For the parametrisation of the force field, we used data mining on experimental structures with the temperature as an additional descriptor. The obtained force field can be used to minimise energy at a finite temperature and for molecular dynamics with zero-K potentials. The applicability of the method has been demonstrated for the prediction of crystal density, temperature density gradients and transition temperature.

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins

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

Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie

2015-08-06

Studies on light-harvesting (LH) systems have attracted much attention after the finding of long-lived quantum coherences in the exciton dynamics of the Fenna–Matthews–Olson (FMO) complex. In this complex, excitation energy transfer occurs between the bacteriochlorophyll a (BChl a) pigments. Two quantum mechanics/molecular mechanics (QM/MM) studies, each with a different force-field and quantum chemistry approach, reported different excitation energy distributions for the FMO complex. To understand the reasons for these differences in the predicted excitation energies, we have carried out a comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbitalmore » (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods. The calculations using the CHARMM force field together with ZINDO/S or TDDFT always show a wider spread in the energy distribution compared to those using the AMBER force field. High- or low-energy tails in these energy distributions result in larger values for the spectral density at low frequencies. A detailed study on individual BChl a molecules in solution shows that without the environment, the density of states is the same for both force field sets. Including the environmental point charges, however, the excitation energy distribution gets broader and, depending on the applied methods, also asymmetric. The excitation energy distribution predicted using TDDFT together with the AMBER force field shows a symmetric, Gaussian-like distribution.« less

Equivalent source modeling of the core magnetic field using magsat data

NASA Technical Reports Server (NTRS)

Mayhew, M. A.; Estes, R. H.

1983-01-01

Experiments are carried out on fitting the main field using different numbers of equivalent sources arranged in equal area at fixed radii at and inside the core-mantle boundary. In fixing the radius for a given series of runs, the convergence problems that result from the extreme nonlinearity of the problem when dipole positions are allowed to vary are avoided. Results are presented from a comparison between this approach and the standard spherical harmonic approach for modeling the main field in terms of accuracy and computational efficiency. The modeling of the main field with an equivalent dipole representation is found to be comparable to the standard spherical harmonic approach in accuracy. The 32 deg dipole density (42 dipoles) corresponds approximately to an eleventh degree/order spherical harmonic expansion (143 parameters), whereas the 21 dipole density (92 dipoles) corresponds to approximately a seventeenth degree and order expansion (323 parameters). It is pointed out that fixing the dipole positions results in rapid convergence of the dipole solutions for single-epoch models.

Functional thermo-dynamics: a generalization of dynamic density functional theory to non-isothermal situations.

PubMed

Anero, Jesús G; Español, Pep; Tarazona, Pedro

2013-07-21

We present a generalization of Density Functional Theory (DFT) to non-equilibrium non-isothermal situations. By using the original approach set forth by Gibbs in his consideration of Macroscopic Thermodynamics (MT), we consider a Functional Thermo-Dynamics (FTD) description based on the density field and the energy density field. A crucial ingredient of the theory is an entropy functional, which is a concave functional. Therefore, there is a one to one connection between the density and energy fields with the conjugate thermodynamic fields. The connection between the three levels of description (MT, DFT, FTD) is clarified through a bridge theorem that relates the entropy of different levels of description and that constitutes a generalization of Mermin's theorem to arbitrary levels of description whose relevant variables are connected linearly. Although the FTD level of description does not provide any new information about averages and correlations at equilibrium, it is a crucial ingredient for the dynamics in non-equilibrium states. We obtain with the technique of projection operators the set of dynamic equations that describe the evolution of the density and energy density fields from an initial non-equilibrium state towards equilibrium. These equations generalize time dependent density functional theory to non-isothermal situations. We also present an explicit model for the entropy functional for hard spheres.

A critical analysis of methods for rapid and nondestructive determination of wood density in standing trees

Treesearch

Shan Gao; Xiping Wang; Michael C. Wiemann; Brian K. Brashaw; Robert J. Ross; Lihai Wang

2017-01-01

Key message Field methods for rapid determination of wood density in trees have evolved from increment borer, torsiometer, Pilodyn, and nail withdrawal into sophisticated electronic tools of resistance drilling measurement. A partial resistance drilling approach coupled with knowledge of internal tree density distribution may...

Transverse Densities of Octet Baryons from Chiral Effective Field Theory

DOE PAGES

Alarcón, Jose Manuel; Hiller Blin, Astrid N.; Weiss, Christian

2017-03-24

Transverse densities describe the distribution of charge and current at fixed light-front time and provide a frame-independent spatial representation of hadrons as relativistic systems. In this paper, we calculate the transverse densities of the octet baryons at peripheral distances b=O(M π -1) in an approach that combines chiral effective field theory (χχEFT) and dispersion analysis. The densities are represented as dispersive integrals of the imaginary parts of the baryon electromagnetic form factors in the timelike region (spectral functions). The spectral functions on the two-pion cut at t>4Mmore » $$2\\atop{π}$$ are computed using relativistic χEFT with octet and decuplet baryons in the extended on-mass-shell renormalization scheme. The calculations are extended into the ρ-meson mass region using a dispersive method that incorporates the timelike pion form-factor data. The approach allows us to construct densities at distances b>1 fm with controlled uncertainties. Finally, our results provide insight into the peripheral structure of nucleons and hyperons and can be compared with empirical densities and lattice-QCD calculations.« less

Calculation of the spin-polarized electronic structure of an interstitial iron impurity in silicon

NASA Astrophysics Data System (ADS)

Katayama-Yoshida, H.; Zunger, Alex

1985-06-01

We apply our self-consistent, all-electron, spin-polarized Green's-function method within an impurity-centered, dynamic basis set to study the interstitial iron impurity in silicon. We use two different formulations of the interelectron interactions: the local-spin-density (LSD) formalism and the self-interaction-corrected (SIC) local-spin-density (SIC-LSD) formalism. We find that the SIC-LSD approach is needed to obtain the correct high-spin ground state of Si:Fe+. We propose a quantitative explanation to the observed donor ionization energy and the high-spin ground states for Si:Fe+ within the SIC-LSD approach. For both Si:Fe0 and Si:Fe+, this approach leads to a hyperfine field, contact spin density, and ionization energy in better agreement with experiments than the simple LSD approach. The apparent dichotomy between the covalently delocalized nature of Si:Fe as suggested on the one hand by its reduced hyperfine field (relative to the free atom) and extended spin density and by the occurrence of two closely spaced, stable charge states (within 0.4 eV) and on the other hand by the atomically localized picture (suggested, for example, by the stability of a high-spin, ground-state configuration) is resolved. We find a large reduction in the hyperfine field and contact spin density due to the covalent hybridization between the impurity 3d orbitals and the tails of the delocalized sp3 hybrid orbitals of the surrounding silicon atoms. Using the calculated results, we discuss (i) the underlying mechanism for the stability and plurality of charged states, (ii) the covalent reduction in the hyperfine field, (iii) the remarkable constancy of the impurity Mössbauer isomer shift for different charged states, (iv) comparison with the multiple charged states in ionic crystals, and (v) some related speculation about the mechanism of (Fe2+/Fe3+) oxidation-reduction ionizations in heme proteins and electron-transporting biological systems.

Electromagnetic Scattering from Arbitrarily Shaped Aperture Backed by Rectangular Cavity Recessed in Infinite Ground Plane

NASA Technical Reports Server (NTRS)

Cockrell, C. R.; Beck, Fred B.

1997-01-01

The electromagnetic scattering from an arbitrarily shaped aperture backed by a rectangular cavity recessed in an infinite ground plane is analyzed by the integral equation approach. In this approach, the problem is split into two parts: exterior and interior. The electromagnetic fields in the exterior part are obtained from an equivalent magnetic surface current density assumed to be flowing over the aperture and backed by an infinite ground plane. The electromagnetic fields in the interior part are obtained in terms of rectangular cavity modal expansion functions. The modal amplitudes of cavity modes are determined by enforcing the continuity of the electric field across the aperture. The integral equation with the aperture magnetic current density as an unknown is obtained by enforcing the continuity of magnetic fields across the aperture. The integral equation is then solved for the magnetic current density by the method of moments. The electromagnetic scattering properties of an aperture backed by a rectangular cavity are determined from the magnetic current density. Numerical results on the backscatter radar cross-section (RCS) patterns of rectangular apertures backed by rectangular cavities are compared with earlier published results. Also numerical results on the backscatter RCS patterns of a circular aperture backed by a rectangular cavity are presented.

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

PubMed

Cole, Daniel J; Vilseck, Jonah Z; Tirado-Rives, Julian; Payne, Mike C; Jorgensen, William L

2016-05-10

Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polarization in larger molecules or proteins, and the parametrization process is labor-intensive. Using linear-scaling density functional theory and atoms-in-molecule electron density partitioning, environment-specific charges and Lennard-Jones parameters are derived directly from quantum mechanical calculations for use in biomolecular modeling of organic and biomolecular systems. The proposed methods significantly reduce the number of empirical parameters needed to construct molecular mechanics force fields, naturally include polarization effects in charge and Lennard-Jones parameters, and scale well to systems comprised of thousands of atoms, including proteins. The feasibility and benefits of this approach are demonstrated by computing free energies of hydration, properties of pure liquids, and the relative binding free energies of indole and benzofuran to the L99A mutant of T4 lysozyme.

Estimating Small-Body Gravity Field from Shape Model and Navigation Data

NASA Technical Reports Server (NTRS)

Park, Ryan S.; Werner, Robert A.; Bhaskaran, Shyam

2008-01-01

This paper presents a method to model the external gravity field and to estimate the internal density variation of a small-body. We first discuss the modeling problem, where we assume the polyhedral shape and internal density distribution are given, and model the body interior using finite elements definitions, such as cubes and spheres. The gravitational attractions computed from these approaches are compared with the true uniform-density polyhedral attraction and the level of accuracies are presented. We then discuss the inverse problem where we assume the body shape, radiometric measurements, and a priori density constraints are given, and estimate the internal density variation by estimating the density of each finite element. The result shows that the accuracy of the estimated density variation can be significantly improved depending on the orbit altitude, finite-element resolution, and measurement accuracy.

Perturbation theory for BAO reconstructed fields: One-loop results in the real-space matter density field

NASA Astrophysics Data System (ADS)

Hikage, Chiaki; Koyama, Kazuya; Heavens, Alan

2017-08-01

We compute the power spectrum at one-loop order in standard perturbation theory for the matter density field to which a standard Lagrangian baryonic acoustic oscillation (BAO) reconstruction technique is applied. The BAO reconstruction method corrects the bulk motion associated with the gravitational evolution using the inverse Zel'dovich approximation (ZA) for the smoothed density field. We find that the overall amplitude of one-loop contributions in the matter power spectrum substantially decreases after reconstruction. The reconstructed power spectrum thereby approaches the initial linear spectrum when the smoothed density field is close enough to linear, i.e., the smoothing scale Rs≳10 h-1 Mpc . On smaller Rs, however, the deviation from the linear spectrum becomes significant on large scales (k ≲Rs-1 ) due to the nonlinearity in the smoothed density field, and the reconstruction is inaccurate. Compared with N-body simulations, we show that the reconstructed power spectrum at one-loop order agrees with simulations better than the unreconstructed power spectrum. We also calculate the tree-level bispectrum in standard perturbation theory to investigate non-Gaussianity in the reconstructed matter density field. We show that the amplitude of the bispectrum significantly decreases for small k after reconstruction and that the tree-level bispectrum agrees well with N-body results in the weakly nonlinear regime.

Probability and Cumulative Density Function Methods for the Stochastic Advection-Reaction Equation

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

Barajas-Solano, David A.; Tartakovsky, Alexandre M.

We present a cumulative density function (CDF) method for the probabilistic analysis of $d$-dimensional advection-dominated reactive transport in heterogeneous media. We employ a probabilistic approach in which epistemic uncertainty on the spatial heterogeneity of Darcy-scale transport coefficients is modeled in terms of random fields with given correlation structures. Our proposed CDF method employs a modified Large-Eddy-Diffusivity (LED) approach to close and localize the nonlocal equations governing the one-point PDF and CDF of the concentration field, resulting in a $(d + 1)$ dimensional PDE. Compared to the classsical LED localization, the proposed modified LED localization explicitly accounts for the mean-field advectivemore » dynamics over the phase space of the PDF and CDF. To illustrate the accuracy of the proposed closure, we apply our CDF method to one-dimensional single-species reactive transport with uncertain, heterogeneous advection velocities and reaction rates modeled as random fields.« less

Nonlinear properties of gated graphene in a strong electromagnetic field

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

Avetisyan, A. A., E-mail: artakav@ysu.am; Djotyan, A. P., E-mail: adjotyan@ysu.am; Moulopoulos, K., E-mail: cos@ucy.ac.cy

We develop a microscopic theory of a strong electromagnetic field interaction with gated bilayer graphene. Quantum kinetic equations for density matrix are obtained using a tight binding approach within second quantized Hamiltonian in an intense laser field. We show that adiabatically changing the gate potentials with time may produce (at resonant photon energy) a full inversion of the electron population with high density between valence and conduction bands. In the linear regime, excitonic absorption of an electromagnetic radiation in a graphene monolayer with opened energy gap is also studied.

Constraining the interior density profile of a Jovian planet from precision gravity field data

NASA Astrophysics Data System (ADS)

Movshovitz, Naor; Fortney, Jonathan J.; Helled, Ravit; Hubbard, William B.; Thorngren, Daniel; Mankovich, Chris; Wahl, Sean; Militzer, Burkhard; Durante, Daniele

2017-10-01

The external gravity field of a planetary body is determined by the distribution of mass in its interior. Therefore, a measurement of the external field, properly interpreted, tells us about the interior density profile, ρ(r), which in turn can be used to constrain the composition in the interior and thereby learn about the formation mechanism of the planet. Planetary gravity fields are usually described by the coefficients in an expansion of the gravitational potential. Recently, high precision measurements of these coefficients for Jupiter and Saturn have been made by the radio science instruments on the Juno and Cassini spacecraft, respectively.The resulting coefficients come with an associated uncertainty. And while the task of matching a given density profile with a given set of gravity coefficients is relatively straightforward, the question of how best to account for the uncertainty is not. In essentially all prior work on matching models to gravity field data, inferences about planetary structure have rested on imperfect knowledge of the H/He equation of state and on the assumption of an adiabatic interior. Here we wish to vastly expand the phase space of such calculations. We present a framework for describing all the possible interior density structures of a Jovian planet, constrained only by a given set of gravity coefficients and their associated uncertainties. Our approach is statistical. We produce a random sample of ρ(a) curves drawn from the underlying (and unknown) probability distribution of all curves, where ρ is the density on an interior level surface with equatorial radius a. Since the resulting set of density curves is a random sample, that is, curves appear with frequency proportional to the likelihood of their being consistent with the measured gravity, we can compute probability distributions for any quantity that is a function of ρ, such as central pressure, oblateness, core mass and radius, etc. Our approach is also bayesian, in that it can utilize any prior assumptions about the planet's interior, as necessary, without being overly constrained by them.We demonstrate this approach with a sample of Jupiter interior models based on recent Juno data and discuss prospects for Saturn.

Gravity Field Characterization around Small Bodies

NASA Astrophysics Data System (ADS)

Takahashi, Yu

A small body rendezvous mission requires accurate gravity field characterization for safe, accurate navigation purposes. However, the current techniques of gravity field modeling around small bodies are not achieved to the level of satisfaction. This thesis will address how the process of current gravity field characterization can be made more robust for future small body missions. First we perform the covariance analysis around small bodies via multiple slow flybys. Flyby characterization requires less laborious scheduling than its orbit counterpart, simultaneously reducing the risk of impact into the asteroid's surface. It will be shown that the level of initial characterization that can occur with this approach is no less than the orbit approach. Next, we apply the same technique of gravity field characterization to estimate the spin state of 4179 Touatis, which is a near-Earth asteroid in close to 4:1 resonance with the Earth. The data accumulated from 1992-2008 are processed in a least-squares filter to predict Toutatis' orientation during the 2012 apparition. The center-of-mass offset and the moments of inertia estimated thereof can be used to constrain the internal density distribution within the body. Then, the spin state estimation is developed to a generalized method to estimate the internal density distribution within a small body. The density distribution is estimated from the orbit determination solution of the gravitational coefficients. It will be shown that the surface gravity field reconstructed from the estimated density distribution yields higher accuracy than the conventional gravity field models. Finally, we will investigate two types of relatively unknown gravity fields, namely the interior gravity field and interior spherical Bessel gravity field, in order to investigate how accurately the surface gravity field can be mapped out for proximity operations purposes. It will be shown that these formulations compute the surface gravity field with unprecedented accuracy for a well-chosen set of parametric settings, both regionally and globally.

Estimating cosmic velocity fields from density fields and tidal tensors

NASA Astrophysics Data System (ADS)

Kitaura, Francisco-Shu; Angulo, Raul E.; Hoffman, Yehuda; Gottlöber, Stefan

2012-10-01

In this work we investigate the non-linear and non-local relation between cosmological density and peculiar velocity fields. Our goal is to provide an algorithm for the reconstruction of the non-linear velocity field from the fully non-linear density. We find that including the gravitational tidal field tensor using second-order Lagrangian perturbation theory based upon an estimate of the linear component of the non-linear density field significantly improves the estimate of the cosmic flow in comparison to linear theory not only in the low density, but also and more dramatically in the high-density regions. In particular we test two estimates of the linear component: the lognormal model and the iterative Lagrangian linearization. The present approach relies on a rigorous higher order Lagrangian perturbation theory analysis which incorporates a non-local relation. It does not require additional fitting from simulations being in this sense parameter free, it is independent of statistical-geometrical optimization and it is straightforward and efficient to compute. The method is demonstrated to yield an unbiased estimator of the velocity field on scales ≳5 h-1 Mpc with closely Gaussian distributed errors. Moreover, the statistics of the divergence of the peculiar velocity field is extremely well recovered showing a good agreement with the true one from N-body simulations. The typical errors of about 10 km s-1 (1σ confidence intervals) are reduced by more than 80 per cent with respect to linear theory in the scale range between 5 and 10 h-1 Mpc in high-density regions (δ > 2). We also find that iterative Lagrangian linearization is significantly superior in the low-density regime with respect to the lognormal model.

Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach

NASA Astrophysics Data System (ADS)

Borrelli, Raffaele; Gelin, Maxim F.

2016-12-01

Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on the thermo field dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. A comparison with the theoretically equivalent density matrix formulation shows the key numerical advantages of the present approach. The solution of thermo field dynamics equations with a novel technique for the propagation of tensor trains (matrix product states) is discussed. Numerical applications to model spin-boson systems show that the present approach is a promising tool for the description of quantum dynamics of complex molecular systems at finite temperature.

Cusped magnetic field mercury ion thruster. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Beattie, J. R.

1976-01-01

The importance of a uniform current density profile in the exhaust beam of an electrostatic ion thruster is discussed in terms of thrust level and accelerator system lifetime. A residence time approach is used to explain the nonuniform beam current density profile of the divergent magnetic field thruster. Mathematical expressions are derived which relate the thruster discharge power loss, propellant utilization, and double to single ion density ratio to the geometry and plasma properties of the discharge chamber. These relationships are applied to a cylindrical discharge chamber model of the thruster. Experimental results are presented for a wide range of the discharge chamber length. The thruster designed for this investigation was operated with a cusped magnetic field as well as a divergent field geometry, and the cusped field geometry is shown to be superior from the standpoint of beam profile uniformity, performance, and double ion population.

Nonequilibrium electromagnetics: Local and macroscopic fields and constitutive relationships

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

Baker-Jarvis, James; Kabos, Pavel; Holloway, Christopher L.

We study the electrodynamics of materials using a Liouville-Hamiltonian-based statistical-mechanical theory. Our goal is to develop electrodynamics from an ensemble-average viewpoint that is valid for microscopic and nonequilibrium systems at molecular to submolecular scales. This approach is not based on a Taylor series expansion of the charge density to obtain the multipoles. Instead, expressions of the molecular multipoles are used in an inverse problem to obtain the averaging statistical-density function that is used to obtain the macroscopic fields. The advantages of this method are that the averaging function is constructed in a self-consistent manner and the molecules can either bemore » treated as point multipoles or contain more microstructure. Expressions for the local and macroscopic fields are obtained, and evolution equations for the constitutive parameters are developed. We derive equations for the local field as functions of the applied, polarization, magnetization, strain density, and macroscopic fields.« less

Smooth invariant densities for random switching on the torus

NASA Astrophysics Data System (ADS)

Bakhtin, Yuri; Hurth, Tobias; Lawley, Sean D.; Mattingly, Jonathan C.

2018-04-01

We consider a random dynamical system obtained by switching between the flows generated by two smooth vector fields on the 2d-torus, with the random switchings happening according to a Poisson process. Assuming that the driving vector fields are transversal to each other at all points of the torus and that each of them allows for a smooth invariant density and no periodic orbits, we prove that the switched system also has a smooth invariant density, for every switching rate. Our approach is based on an integration by parts formula inspired by techniques from Malliavin calculus.

A mean field approach to the Ising chain in a transverse magnetic field

NASA Astrophysics Data System (ADS)

Osácar, C.; Pacheco, A. F.

2017-07-01

We evaluate a mean field method to describe the properties of the ground state of the Ising chain in a transverse magnetic field. Specifically, a method of the Bethe-Peierls type is used by solving spin blocks with a self-consistency condition at the borders. The computations include the critical point for the phase transition, exponent of magnetisation and energy density. All results are obtained using basic quantum mechanics at an undergraduate level. The advantages and the limitations of the approach are emphasised.

Determining plasma parameters in cold, multi-species plasmas using Maxwell and Kappa distribution functions.

NASA Astrophysics Data System (ADS)

Jahn, J. M.; Denton, R. E.; Nose, M.; Bonnell, J. W.; Kurth, W. S.; Livadiotis, G.; Larsen, B.; Goldstein, J.

2016-12-01

Determining the total plasma density from ion data is essentially an impossible task for particle instruments. The lowest instrument energy threshold never includes the coldest particles (i.e., Emin> 0 eV), and any positive spacecraft charging—which is normal for a sunlit spacecraft—exacerbates the problem by shifting the detectable minimum energy to higher values. For ion data, traditionally field line resonance measurements of ULF waves in the magnetosphere have been used to determine the mass loading of magnetic field lines in this case. This approach delivers a reduced ion mass M that represents the mass ratio of all ions on a magnetic field line. For multi-species plasmas like the plasmasphere this bounds the problem, but it does not provide a unique solution. To at least estimate partial densities using particle instruments, one traditionally performs fits to the measured particle distribution functions under the assumption that the underlying particle distributions are Maxwellian. Uncertainties performing a fit aside, there is usually no possibility to detect a possible bi-Maxwellian distribution where one of the Maxwellians is very cold. The tail of such a distribution may fall completely below the low energy threshold of the measurement. In this paper we present a different approach to determining the fractional temperatures Ti and densities ni in a multi-species plasma. First, we describe and demonstrate an approach to determine Ti and ni that does not require fitting but relies more on the mathematical properties of the distribution functions. We apply our approach to Van Allen Probes measurements of the plasmaspheric H+, He+, and O+ distribution functions under the assumption that the particle distributions are Maxwellian. We compare our results to mass loading results from the Van Allen Probes field line resonance analyses (for composition) and to the total (electron) plasma density derived from the EFW and EMFISIS experiments. Then we expand our approach to allow for kappa distributions instead. While this introduces an additional degree of freedom and therefore requires fitting, our approach is still better constrained than the traditional Maxwell fitting and may hold the key to a better understanding of the true nature of plasmaspheric particle distributions.

Influence of high magnetic field on access to stationary H-modes and pedestal characteristics in Alcator C-Mod

NASA Astrophysics Data System (ADS)

Tolman, E. A.; Hughes, J. W.; Wolfe, S. M.; Wukitch, S. J.; LaBombard, B.; Hubbard, A. E.; Marmar, E. S.; Snyder, P. B.; Schmidtmayr, M.

2018-04-01

Recent Alcator C-Mod experiments have explored access to and characteristics of H-modes at magnetic fields approaching 8 T, the highest field achieved to date in a diverted tokamak. The H-modes originated from L-mode densities ranging from 1.1 × 1020~m-3 to 2.8 × 1020~m-3 , allowing insight into the density dependence of the H-mode power threshold at high magnetic field. This dependence is compared to predictions from the ITPA scaling law ([1]), finding that the law is approximately accurate at 7.8 T. However, the law underpredicted the high density H-mode threshold at lower magnetic field in previous C-Mod experiments ([2]), suggesting that the overall dependence of the threshold on magnetic field is weaker than predicted by the scaling law. The threshold data at 7.8 T also indicates that the onset of a low density branch at this magnetic field on C-Mod occurs below 1.4 × 1020~m-3 , which is lower than predicted by an existing model for low density branch onset. The H-modes achieved steady-state densities ranging from 2.3 × 1020 ~m-3 to 4.4 × 1020 ~m-3 , and higher transient densities, and had values of q 95 from 3.3 to 6.0. This parameter range allowed the achievement of all three types of H-mode routinely observed at lower magnetic field on C-Mod: the stationary, ELM-suppressed Enhanced D α (EDA) regime, seen at high densities and high values of q 95; the nonstationary ELM-free regime, seen at lower densities and values of q 95; and the ELMy regime, seen at low density, moderate q 95, and specialized plasma shape. The parameter space in which these regimes occur at 7.8 T is consistent with lower magnetic field experience. Pressure pedestal height at 7.8 T is compared to EPED [3, 4] predictions, and a scaling law for EDA density pedestal height developed between 4.5 T and 6.0 T is updated to include fields from 2.7 T to 7.8 T. Overall, this analysis increases confidence in the use of low magnetic field experience to predict some elements of high magnetic field tokamak behavior.

Microscopic Phase-Space Exploration Modeling of ^{258}Fm Spontaneous Fission.

PubMed

Tanimura, Yusuke; Lacroix, Denis; Ayik, Sakir

2017-04-14

We show that the total kinetic energy (TKE) of nuclei after the spontaneous fission of ^{258}Fm can be well reproduced using simple assumptions on the quantum collective phase space explored by the nucleus after passing the fission barrier. Assuming energy conservation and phase-space exploration according to the stochastic mean-field approach, a set of initial densities is generated. Each density is then evolved in time using the nuclear time-dependent density-functional theory with pairing. This approach goes beyond the mean-field theory by allowing spontaneous symmetry breaking as well as a wider dynamical phase-space exploration leading to larger fluctuations in collective space. The total kinetic energy and mass distributions are calculated. New information on the fission process: fluctuations in scission time, strong correlation between TKE and collective deformation, as well as prescission particle emission, are obtained. We conclude that fluctuations of the TKE and mass are triggered by quantum fluctuations.

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.

Exact time-dependent nonlinear dispersive wave solutions in compressible magnetized plasmas exhibiting collapse.

PubMed

Chakrabarti, Nikhil; Maity, Chandan; Schamel, Hans

2011-04-08

Compressional waves in a magnetized plasma of arbitrary resistivity are treated with the lagrangian fluid approach. An exact nonlinear solution with a nontrivial space and time dependence is obtained with boundary conditions as in Harris' current sheet. The solution shows competition among hydrodynamic convection, magnetic field diffusion, and dispersion. This results in a collapse of density and the magnetic field in the absence of dispersion. The dispersion effects arrest the collapse of density but not of the magnetic field. A possible application is in the early stage of magnetic star formation.

Asymmetric information and macroeconomic dynamics

NASA Astrophysics Data System (ADS)

Hawkins, Raymond J.; Aoki, Masanao; Roy Frieden, B.

2010-09-01

We show how macroeconomic dynamics can be derived from asymmetric information. As an illustration of the utility of this approach we derive the equilibrium density, non-equilibrium densities and the equation of motion for the response to a demand shock for productivity in a simple economy. Novel consequences of this approach include a natural incorporation of time dependence into macroeconomics and a common information-theoretic basis for economics and other fields seeking to link micro-dynamics and macro-observables.

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

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

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp; Institute of Transformative Bio-Molecules

2016-09-07

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

Enhancing dielectric permittivity for energy-storage devices through tricritical phenomenon

PubMed Central

Gao, Jinghui; Wang, Yan; Liu, Yongbin; Hu, Xinghao; Ke, Xiaoqin; Zhong, Lisheng; He, Yuting; Ren, Xiaobing

2017-01-01

Although dielectric energy-storing devices are frequently used in high voltage level, the fast growing on the portable and wearable electronics have been increasing the demand on the energy-storing devices at finite electric field strength. This paper proposes an approach on enhancing energy density under low electric field through compositionally inducing tricriticality in Ba(Ti,Sn)O3 ferroelectric material system with enlarged dielectric response. The optimal dielectric permittivity at tricritical point can reach to εr = 5.4 × 104, and the associated energy density goes to around 30 mJ/cm3 at the electric field of 10 kV/cm, which exceeds most of the selected ferroelectric materials at the same field strength. The microstructure nature for such a tricritical behavior shows polarization inhomogeneity in nanometeric scale, which indicates a large polarizability under external electric field. Further phenomenological Landau modeling suggests that large dielectric permittivity and energy density can be ascribed to the vanishing of energy barrier for polarization altering caused by tricriticality. Our results may shed light on developing energy-storing dielectrics with large permittivity and energy density at low electric field. PMID:28098249

The Casimir effect

NASA Astrophysics Data System (ADS)

Lang, Andrew Stuart

1998-12-01

This thesis contains several quantum field theoretic calculations using both the massless scalar field and the electromagnetic field. The main result being the calculation of the expectation of the energy density in the vacuum region for the geometry in which half of space is filled by a non- dispersive dielectric of constant susceptibility and the other half of space is vacuum. As we approach the surface of the dielectric the expectation of the energy density is found to diverge. In the final Chapter of this dissertation we prove that, under physically reasonable conditions, the quantum field theory representations for certain current models of dispersive dielectrics remain the same as that for the free electromagnetic field in vacuum. This is good news for the theories discussed.

A state interaction spin-orbit coupling density matrix renormalization group method

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2016-06-01

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

Nonlinear chiral plasma transport in rotating coordinates

NASA Astrophysics Data System (ADS)

Dayi, Ömer F.; Kilinçarslan, Eda

2017-08-01

The nonlinear transport features of inhomogeneous chiral plasma in the presence of electromagnetic fields, in rotating coordinates are studied within the relaxation time approach. The chiral distribution functions up to second order in the electric field in rotating coordinates and the derivatives of chemical potentials are established by solving the Boltzmann transport equation. First, the vector and axial current densities in the weakly ionized chiral plasma for vanishing magnetic field are calculated. They involve the rotational analogues of the Hall effect as well as several new terms arising from the Coriolis and fictitious centrifugal forces. Then in the short relaxation time regime the angular velocity and electromagnetic fields are treated as perturbations. The current densities are obtained by retaining the terms up to second order in perturbations. The time evolution equations of the inhomogeneous chemical potentials are derived by demanding that collisions conserve the particle number densities.

Polymer on Top: Current Limits and Future Perspectives of Quantitatively Evaluating Surface Grafting.

PubMed

Michalek, Lukas; Barner, Leonie; Barner-Kowollik, Christopher

2018-03-07

Well-defined polymer strands covalently tethered onto solid substrates determine the properties of the resulting functional interface. Herein, the current approaches to determine quantitative grafting densities are assessed. Based on a brief introduction into the key theories describing polymer brush regimes, a user's guide is provided to estimating maximum chain coverage and-importantly-examine the most frequently employed approaches for determining grafting densities, i.e., dry thickness measurements, gravimetric assessment, and swelling experiments. An estimation of the reliability of these determination methods is provided via carefully evaluating their assumptions and assessing the stability of the underpinning equations. A practical access guide for comparatively and quantitatively evaluating the reliability of a given approach is thus provided, enabling the field to critically judge experimentally determined grafting densities and to avoid the reporting of grafting densities that fall outside the physically realistic parameter space. The assessment is concluded with a perspective on the development of advanced approaches for determination of grafting density, in particular, on single-chain methodologies. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Delineating high-density areas in spatial Poisson fields from strip-transect sampling using indicator geostatistics: application to unexploded ordnance removal.

PubMed

Saito, Hirotaka; McKenna, Sean A

2007-07-01

An approach for delineating high anomaly density areas within a mixture of two or more spatial Poisson fields based on limited sample data collected along strip transects was developed. All sampled anomalies were transformed to anomaly count data and indicator kriging was used to estimate the probability of exceeding a threshold value derived from the cdf of the background homogeneous Poisson field. The threshold value was determined so that the delineation of high-density areas was optimized. Additionally, a low-pass filter was applied to the transect data to enhance such segmentation. Example calculations were completed using a controlled military model site, in which accurate delineation of clusters of unexploded ordnance (UXO) was required for site cleanup.

Mean Field Approach to the Giant Wormhole Problem

NASA Astrophysics Data System (ADS)

Gamba, A.; Kolokolov, I.; Martellini, M.

We introduce a gaussian probability density for the space-time distribution of worm-holes, thus taking effectively into account wormhole interaction. Using a mean-field approximation for the free energy, we show that giant wormholes are probabilistically suppressed in a homogenous isotropic “large” universe.

Study of the transverse and longitudinal electric field components of surface plasmon polaritons on flat metal film by polarization-resolved Fourier-space microscopy

NASA Astrophysics Data System (ADS)

Liu, C.; Ong, H. C.

2018-01-01

We have employed a polarization-resolved Fourier-space surface plasmon resonance microscope to determine the electric field component ratio of surface plasmon polaritons (SPPs) propagating on a flat gold film. By using a metallic nanoparticle as a probe to capture the radiation damping of the SPP scattered waves, we find the angular far-field distribution is related to the transverse and longitudinal fields of SPPs. The experiment is supported by analytical and numerical calculations. Our results present a simple but useful approach to probe the behaviors of SPPs such as the transverse spin density as well as the energy density.

Constraining Saturn's interior density profile from precision gravity field measurement obtained during Grand Finale

NASA Astrophysics Data System (ADS)

Movshovitz, N.; Fortney, J. J.; Helled, R.; Hubbard, W. B.; Mankovich, C.; Thorngren, D.; Wahl, S. M.; Militzer, B.; Durante, D.

2017-12-01

The external gravity field of a planetary body is determined by the distribution of mass in its interior. Therefore, a measurement of the external field, properlyinterpreted, tells us about the interior density profile, ρ(r), which in turn can be used to constrain the composition in the interior and thereby learn about theformation mechanism of the planet. Recently, very high precision measurements of the gravity coefficients for Saturn have been made by the radio science instrument on the Cassini spacecraft during its Grand Finale orbits. The resulting coefficients come with an associated uncertainty. The task of matching a given density profile to a given set of gravity coefficients is relatively straightforward, but the question of how to best account for the uncertainty is not. In essentially all prior work on matching models to gravity field data inferences about planetary structure have rested on assumptions regarding the imperfectly known H/He equation of state and the assumption of an adiabatic interior. Here we wish to vastly expand the phase space of such calculations. We present a framework for describing all the possible interior density structures of a Jovian planet constrained by a given set of gravity coefficients and their associated uncertainties. Our approach is statistical. We produce a random sample of ρ(a) curves drawn from the underlying (and unknown) probability distribution of all curves, where ρ is the density on an interior level surface with equatorial radius a. Since the resulting set of density curves is a random sample, that is, curves appear with frequency proportional to the likelihood of their being consistent with the measured gravity, we can compute probability distributions for any quantity that is a function of ρ, such as central pressure, oblateness, core mass and radius, etc. Our approach is also Bayesian, in that it can utilize any prior assumptions about the planet's interior, as necessary, without being overly constrained by them. We apply this approach to produce a sample of Saturn interior models based on gravity data from Grand Finale orbits and discuss their implications.

Counting Cats: Spatially Explicit Population Estimates of Cheetah (Acinonyx jubatus) Using Unstructured Sampling Data

PubMed Central

Broekhuis, Femke; Gopalaswamy, Arjun M.

2016-01-01

Many ecological theories and species conservation programmes rely on accurate estimates of population density. Accurate density estimation, especially for species facing rapid declines, requires the application of rigorous field and analytical methods. However, obtaining accurate density estimates of carnivores can be challenging as carnivores naturally exist at relatively low densities and are often elusive and wide-ranging. In this study, we employ an unstructured spatial sampling field design along with a Bayesian sex-specific spatially explicit capture-recapture (SECR) analysis, to provide the first rigorous population density estimates of cheetahs (Acinonyx jubatus) in the Maasai Mara, Kenya. We estimate adult cheetah density to be between 1.28 ± 0.315 and 1.34 ± 0.337 individuals/100km2 across four candidate models specified in our analysis. Our spatially explicit approach revealed ‘hotspots’ of cheetah density, highlighting that cheetah are distributed heterogeneously across the landscape. The SECR models incorporated a movement range parameter which indicated that male cheetah moved four times as much as females, possibly because female movement was restricted by their reproductive status and/or the spatial distribution of prey. We show that SECR can be used for spatially unstructured data to successfully characterise the spatial distribution of a low density species and also estimate population density when sample size is small. Our sampling and modelling framework will help determine spatial and temporal variation in cheetah densities, providing a foundation for their conservation and management. Based on our results we encourage other researchers to adopt a similar approach in estimating densities of individually recognisable species. PMID:27135614

Counting Cats: Spatially Explicit Population Estimates of Cheetah (Acinonyx jubatus) Using Unstructured Sampling Data.

PubMed

Broekhuis, Femke; Gopalaswamy, Arjun M

2016-01-01

Many ecological theories and species conservation programmes rely on accurate estimates of population density. Accurate density estimation, especially for species facing rapid declines, requires the application of rigorous field and analytical methods. However, obtaining accurate density estimates of carnivores can be challenging as carnivores naturally exist at relatively low densities and are often elusive and wide-ranging. In this study, we employ an unstructured spatial sampling field design along with a Bayesian sex-specific spatially explicit capture-recapture (SECR) analysis, to provide the first rigorous population density estimates of cheetahs (Acinonyx jubatus) in the Maasai Mara, Kenya. We estimate adult cheetah density to be between 1.28 ± 0.315 and 1.34 ± 0.337 individuals/100km2 across four candidate models specified in our analysis. Our spatially explicit approach revealed 'hotspots' of cheetah density, highlighting that cheetah are distributed heterogeneously across the landscape. The SECR models incorporated a movement range parameter which indicated that male cheetah moved four times as much as females, possibly because female movement was restricted by their reproductive status and/or the spatial distribution of prey. We show that SECR can be used for spatially unstructured data to successfully characterise the spatial distribution of a low density species and also estimate population density when sample size is small. Our sampling and modelling framework will help determine spatial and temporal variation in cheetah densities, providing a foundation for their conservation and management. Based on our results we encourage other researchers to adopt a similar approach in estimating densities of individually recognisable species.

Quantitative Relationship of Soil Texture with the Observed Population Density Reduction of Heterodera glycines after Annual Corn Rotation in Nebraska

PubMed Central

Pérez-Hernández, Oscar; Giesler, Loren J.

2014-01-01

Soil texture has been commonly associated with the population density of Heterodera glycines (soybean cyst nematode: SCN), but such an association has been mainly described in terms of textural classes. In this study, multivariate analysis and a generalized linear modeling approach were used to elucidate the quantitative relationship of soil texture with the observed SCN population density reduction after annual corn rotation in Nebraska. Forty-five commercial production fields were sampled in 2009, 2010, and 2011 and SCN population density (eggs/100 cm3 of soil) for each field was determined before (Pi) and after (Pf) annual corn rotation from ten 3 × 3-m sampling grids. Principal components analysis revealed that, compared with silt and clay, sand had a stronger association with SCN Pi and Pf. Cluster analysis using the average linkage method and confirmed through 1,000 bootstrap simulations identified two groups: one corresponding to predominant silt-and-clay fields and other to sand-predominant fields. This grouping suggested that SCN relative percent population decline was higher in the sandy than in the silt-and-clay predominant group. However, when groups were compared for their SCN population density reduction using Pf as the response, Pi as a covariate, and incorporating the year and field variability, a negative binomial generalized linear model indicated that the SCN population density reduction was not statistically different between the sand-predominant field group and the silt-and-clay predominant group. PMID:24987160

Electric field measurement in the dielectric tube of helium atmospheric pressure plasma jet

NASA Astrophysics Data System (ADS)

Sretenović, Goran B.; Guaitella, Olivier; Sobota, Ana; Krstić, Ivan B.; Kovačević, Vesna V.; Obradović, Bratislav M.; Kuraica, Milorad M.

2017-03-01

The results of the electric field measurements in the capillary of the helium plasma jet are presented in this article. Distributions of the electric field for the streamers are determined for different gas flow rates. It is found that electric field strength in front of the ionization wave decreases as it approaches to the exit of the tube. The values obtained under presented experimental conditions are in the range of 5-11 kV/cm. It was found that the increase in gas flow above 1500 SCCM could induce substantial changes in the discharge operation. This is reflected through the formation of the brighter discharge region and appearance of the electric field maxima. Furthermore, using the measured values of the electric field strength in the streamer head, it was possible to estimate electron densities in the streamer channel. Maximal density of 4 × 1011 cm-3 is obtained in the vicinity of the grounded ring electrode. Similar behaviors of the electron density distributions to the distributions of the electric field strength are found under the studied experimental conditions.

Direct sampling for stand density index

Treesearch

Mark J. Ducey; Harry T. Valentine

2008-01-01

A direct method of estimating stand density index in the field, without complex calculations, would be useful in a variety of silvicultural situations. We present just such a method. The approach uses an ordinary prism or other angle gauge, but it involves deliberately "pushing the point" or, in some cases, "pulling the point." This adjusts the...

Orientational alignment in cavity quantum electrodynamics

NASA Astrophysics Data System (ADS)

Keeling, Jonathan; Kirton, Peter G.

2018-05-01

We consider the orientational alignment of dipoles due to strong matter-light coupling for a nonvanishing density of excitations. We compare various approaches to this problem in the limit of large numbers of emitters and show that direct Monte Carlo integration, mean-field theory, and large deviation methods match exactly in this limit. All three results show that orientational alignment develops in the presence of a macroscopically occupied polariton mode and that the dipoles asymptotically approach perfect alignment in the limit of high density or low temperature.

Neutrino Opacity in High Density Nuclear Matter

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

Santos, Sergio M. dos; Razeira, Moises; Vasconcellos, Cesar A.Z.

2004-12-02

We estimate the contribution of the nucleon weak magnetism on the neutrino absorption mean free path inside high density nuclear matter. In the mean field approach, three different ingredients are taken into account: (a) a relativistic generalization of the approach developed by Sanjay et al.; (b) the inclusion of the nucleon weak-magnetism (c) and the pseudo-scalar interaction involving the nucleons. Our main result shows that the neutrino absorption mean free path is three times the corresponding result obtained by those authors.

Optical forces, torques, and force densities calculated at a microscopic level using a self-consistent hydrodynamics method

NASA Astrophysics Data System (ADS)

Ding, Kun; Chan, C. T.

2018-04-01

The calculation of optical force density distribution inside a material is challenging at the nanoscale, where quantum and nonlocal effects emerge and macroscopic parameters such as permittivity become ill-defined. We demonstrate that the microscopic optical force density of nanoplasmonic systems can be defined and calculated using the microscopic fields generated using a self-consistent hydrodynamics model that includes quantum, nonlocal, and retardation effects. We demonstrate this technique by calculating the microscopic optical force density distributions and the optical binding force induced by external light on nanoplasmonic dimers. This approach works even in the limit when the nanoparticles are close enough to each other so that electron tunneling occurs, a regime in which classical electromagnetic approach fails completely. We discover that an uneven distribution of optical force density can lead to a light-induced spinning torque acting on individual particles. The hydrodynamics method offers us an accurate and efficient approach to study optomechanical behavior for plasmonic systems at the nanoscale.

Quantum calculations for one-dimensional cooling of helium

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

Vredenbregt, E.; Doery, M.; Bergeman, T.

1993-05-01

We report theoretical velocity distributions for sub-Doppler laser cooling of metastable He*(2{sup 3}S), calculated with the Density Matrix and Monte Carlo Wavefunction approaches. For low-field (B = 50 mG) magnetic-field induced laser cooling on the 2{sup 3}S {yields} (2{sup 3}P, J = 2) transition ({lambda} = 1083 nm), we get a narrow, sub-Doppler structure, consisting of three, {approximately}1 photon recoil wide peaks, spaced {approximately}1 recoil apart. With increasing field, this three-peak structure develops into two velocity-selective resonance (VSR) peaks, each {approximately}2 recoils wide. For the 2{sup 3}S {yields} (3{sup 3}P, J = 2) transition ({lambda} 389 nm), VSR peaks aremore » predicted to appear at low field without the third, central peak, which only develops at higher field (B = 200 mG). Additional computations deal with polarization-gradient cooling. In general, we find that for one-dimensional cooling calculations, the Density Matrix method is more efficient than the Monte Carlo Wavefunction approach. Experiments are currently under way to test the results.« less

Crack problem in superconducting cylinder with exponential distribution of critical-current density

NASA Astrophysics Data System (ADS)

Zhao, Yufeng; Xu, Chi; Shi, Liang

2018-04-01

The general problem of a center crack in a long cylindrical superconductor with inhomogeneous critical-current distribution is studied based on the extended Bean model for zero-field cooling (ZFC) and field cooling (FC) magnetization processes, in which the inhomogeneous parameter η is introduced for characterizing the critical-current density distribution in inhomogeneous superconductor. The effect of the inhomogeneous parameter η on both the magnetic field distribution and the variations of the normalized stress intensity factors is also obtained based on the plane strain approach and J-integral theory. The numerical results indicate that the exponential distribution of critical-current density will lead a larger trapped field inside the inhomogeneous superconductor and cause the center of the cylinder to fracture more easily. In addition, it is worth pointing out that the nonlinear field distribution is unique to the Bean model by comparing the curve shapes of the magnetization loop with homogeneous and inhomogeneous critical-current distribution.

Density functional theory for polymeric systems in 2D.

PubMed

Słyk, Edyta; Roth, Roland; Bryk, Paweł

2016-06-22

We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim's first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys. 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT.

Degree of coherence for vectorial electromagnetic fields as the distance between correlation matrices.

PubMed

Luis, Alfredo

2007-04-01

We assess the degree of coherence of vectorial electromagnetic fields in the space-frequency domain as the distance between the cross-spectral density matrix and the identity matrix representing completely incoherent light. This definition is compared with previous approaches. It is shown that this distance provides an upper bound for the degree of coherence and visibility for any pair of scalar waves obtained by linear combinations of the original fields. This same approach emerges when applying a previous definition of global coherence to a Young interferometer.

Orbitally limited pair-density-wave phase of multilayer superconductors

NASA Astrophysics Data System (ADS)

Möckli, David; Yanase, Youichi; Sigrist, Manfred

2018-04-01

We investigate the magnetic field dependence of an ideal superconducting vortex lattice in the parity-mixed pair-density-wave phase of multilayer superconductors within a circular cell Ginzburg-Landau approach. In multilayer systems, due to local inversion symmetry breaking, a Rashba spin-orbit coupling is induced at the outer layers. This combined with a perpendicular paramagnetic (Pauli) limiting magnetic field stabilizes a staggered layer dependent pair-density-wave phase in the superconducting singlet channel. The high-field pair-density-wave phase is separated from the low-field BCS phase by a first-order phase transition. The motivating guiding question in this paper is: What is the minimal necessary Maki parameter αM for the appearance of the pair-density-wave phase of a superconducting trilayer system? To address this problem we generalize the circular cell method for the regular flux-line lattice of a type-II superconductor to include paramagnetic depairing effects. Then, we apply the model to the trilayer system, where each of the layers are characterized by Ginzburg-Landau parameter κ0 and a Maki parameter αM. We find that when the spin-orbit Rashba interaction compares to the superconducting condensation energy, the orbitally limited pair-density-wave phase stabilizes for Maki parameters αM>10 .

Using vertical Fourier transforms to invert potential-field data to magnetization or density models in the presence of topography

USGS Publications Warehouse

Phillips, Jeffrey

2014-01-01

A physical property inversion approach based on the use of 3D (or 2D) Fourier transforms to calculate the potential-field within a 3D (or 2D) volume from a known physical property distribution within the volume is described. Topographic surfaces and observations at arbitrary locations are easily accommodated. The limitations of the approach and applications to real data are considered.

A new method for extracting near-surface mass-density anomalies from land-based gravity data, based on a special case of Poisson's PDE at the Earth's surface: A case study of salt diapirs in the south of Iran

NASA Astrophysics Data System (ADS)

AllahTavakoli, Y.; Safari, A.; Ardalan, A.; Bahroudi, A.

2015-12-01

The current research provides a method for tracking near-surface mass-density anomalies via using only land-based gravity data, which is based on a special version of Poisson's Partial Differential Equation (PDE) of the gravitational field at Earth's surface. The research demonstrates how the Poisson's PDE can provide us with a capability to extract the near-surface mass-density anomalies from land-based gravity data. Herein, this version of the Poisson's PDE is mathematically introduced to the Earth's surface and then it is used to develop the new method for approximating the mass-density via derivatives of the Earth's gravitational field (i.e. via the gradient tensor). Herein, the author believes that the PDE can give us new knowledge about the behavior of the Earth's gravitational field at the Earth's surface which can be so useful for developing new methods of Earth's mass-density determination. In a case study, the proposed method is applied to a set of gravity stations located in the south of Iran. The results were numerically validated via certain knowledge about the geological structures in the area of the case study. Also, the method was compared with two standard methods of mass-density determination. All the numerical experiments show that the proposed approach is well-suited for tracking near-surface mass-density anomalies via using only the gravity data. Finally, the approach is also applied to some petroleum exploration studies of salt diapirs in the south of Iran.

Fast large scale structure perturbation theory using one-dimensional fast Fourier transforms

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

Schmittfull, Marcel; Vlah, Zvonimir; McDonald, Patrick

The usual fluid equations describing the large-scale evolution of mass density in the universe can be written as local in the density, velocity divergence, and velocity potential fields. As a result, the perturbative expansion in small density fluctuations, usually written in terms of convolutions in Fourier space, can be written as a series of products of these fields evaluated at the same location in configuration space. Based on this, we establish a new method to numerically evaluate the 1-loop power spectrum (i.e., Fourier transform of the 2-point correlation function) with one-dimensional fast Fourier transforms. This is exact and a fewmore » orders of magnitude faster than previously used numerical approaches. Numerical results of the new method are in excellent agreement with the standard quadrature integration method. This fast model evaluation can in principle be extended to higher loop order where existing codes become painfully slow. Our approach follows by writing higher order corrections to the 2-point correlation function as, e.g., the correlation between two second-order fields or the correlation between a linear and a third-order field. These are then decomposed into products of correlations of linear fields and derivatives of linear fields. In conclusion, the method can also be viewed as evaluating three-dimensional Fourier space convolutions using products in configuration space, which may also be useful in other contexts where similar integrals appear.« less

Fast large scale structure perturbation theory using one-dimensional fast Fourier transforms

DOE PAGES

Schmittfull, Marcel; Vlah, Zvonimir; McDonald, Patrick

2016-05-01

The usual fluid equations describing the large-scale evolution of mass density in the universe can be written as local in the density, velocity divergence, and velocity potential fields. As a result, the perturbative expansion in small density fluctuations, usually written in terms of convolutions in Fourier space, can be written as a series of products of these fields evaluated at the same location in configuration space. Based on this, we establish a new method to numerically evaluate the 1-loop power spectrum (i.e., Fourier transform of the 2-point correlation function) with one-dimensional fast Fourier transforms. This is exact and a fewmore » orders of magnitude faster than previously used numerical approaches. Numerical results of the new method are in excellent agreement with the standard quadrature integration method. This fast model evaluation can in principle be extended to higher loop order where existing codes become painfully slow. Our approach follows by writing higher order corrections to the 2-point correlation function as, e.g., the correlation between two second-order fields or the correlation between a linear and a third-order field. These are then decomposed into products of correlations of linear fields and derivatives of linear fields. In conclusion, the method can also be viewed as evaluating three-dimensional Fourier space convolutions using products in configuration space, which may also be useful in other contexts where similar integrals appear.« less

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

Shlapakovski, A. S.; Beilin, L.; Krasik, Ya. E.

Nanosecond-scale evolution of plasma and RF electromagnetic fields during the release of energy from a microwave pulse compressor with a plasma interference switch was investigated numerically using the code MAGIC. The plasma was simulated in the scope of the gas conductivity model in MAGIC. The compressor embodied an S-band cavity and H-plane waveguide tee with a shorted side arm filled with pressurized gas. In a simplified approach, the gas discharge was initiated by setting an external ionization rate in a layer crossing the side arm waveguide in the location of the electric field antinode. It was found that with increasingmore » ionization rate, the microwave energy absorbed by the plasma in the first few nanoseconds increases, but the absorption for the whole duration of energy release, on the contrary, decreases. In a hybrid approach modeling laser ignition of the discharge, seed electrons were set around the electric field antinode. In this case, the plasma extends along the field forming a filament and the plasma density increases up to the level at which the electric field within the plasma decreases due to the skin effect. Then, the avalanche rate decreases but the density still rises until the microwave energy release begins and the electric field becomes insufficient to support the avalanche process. The extraction of the microwave pulse limits its own power by terminating the rise of the plasma density and filament length. For efficient extraction, a sufficiently long filament of dense plasma must have sufficient time to be formed.« less

Regulation of Aedes aegypti Population Dynamics in Field Systems: Quantifying Direct and Delayed Density Dependence

PubMed Central

Walsh, Rachael K.; Aguilar, Cristobal L.; Facchinelli, Luca; Valerio, Laura; Ramsey, Janine M.; Scott, Thomas W.; Lloyd, Alun L.; Gould, Fred

2013-01-01

Transgenic strains of Aedes aegypti have been engineered to help control transmission of dengue virus. Although resources have been invested in developing the strains, we lack data on the ecology of mosquitoes that could impact the success of this approach. Although studies of intra-specific competition have been conducted using Ae. aegypti larvae, none of these studies examine mixed age cohorts at densities that occur in the field, with natural nutrient levels. Experiments were conducted in Mexico to determine the impact of direct and delayed density dependence on Ae. aegypti populations. Natural water, food, and larval densities were used to estimate the impacts of density dependence on larval survival, development, and adult body size. Direct and delayed density-dependent factors had a significant impact on larval survival, larval development, and adult body size. These results indicate that control methods attempting to reduce mosquito populations may be counteracted by density-dependent population regulation. PMID:23669230

Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

NASA Astrophysics Data System (ADS)

Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick

2016-04-01

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here a unit cell or a supercell) with advanced electronic structure methods, that are computationally too expensive for periodic systems. The rest of the periodic system is treated with computationally less demanding approaches, e.g., Kohn-Sham density-functional theory, in a self-consistent manner. Our scheme is based on the concept of dynamical mean-field theory formulated in terms of Green's functions. Our real-space dynamical mean-field embedding scheme features two nested Dyson equations, one for the embedded cluster and another for the periodic surrounding. The total energy is computed from the resulting Green's functions. The performance of our scheme is demonstrated by treating the embedded region with hybrid functionals and many-body perturbation theory in the GW approach for simple bulk systems. The total energy and the density of states converge rapidly with respect to the computational parameters and approach their bulk limit with increasing cluster (i.e., computational supercell) size.

L to H mode transition: Parametric dependencies of the temperature threshold

DOE PAGES

Bourdelle, C.; Chone, L.; Fedorczak, N.; ...

2015-06-15

The L to H mode transition occurs at a critical power which depends on various parameters, such as the magnetic field, the density, etc. Experimental evidence on various tokamaks (JET, ASDEX-Upgrade, DIII-D, Alcator C-Mod) points towards the existence of a critical temperature characterizing the transition. This criterion for the L-H transition is local and is therefore easier to be compared to theoretical approaches. In order to shed light on the mechanisms of the transition, simple theoretical ideas are used to derive a temperature threshold (T th). They are based on the stabilization of the underlying turbulence by a mean radialmore » electric field shear. The nature of the turbulence varies as the collisionality decreases, from resistive ballooning modes to ion temperature gradient and trapped electron modes. The obtained parametric dependencies of the derived T th are tested versus magnetic field, density, effective charge. Furthermore, various robust experimental observations are reproduced, in particular T th increases with magnetic field B and increases with density below the density roll-over observed on the power threshold.« less

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure.

PubMed

Muhlestein, Michael B; Haberman, Michael R

2016-08-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed.

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure

PubMed Central

Haberman, Michael R.

2016-01-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed. PMID:27616932

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure

NASA Astrophysics Data System (ADS)

Muhlestein, Michael B.; Haberman, Michael R.

2016-08-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed.

Bayesian power spectrum inference with foreground and target contamination treatment

NASA Astrophysics Data System (ADS)

Jasche, J.; Lavaux, G.

2017-10-01

This work presents a joint and self-consistent Bayesian treatment of various foreground and target contaminations when inferring cosmological power spectra and three-dimensional density fields from galaxy redshift surveys. This is achieved by introducing additional block-sampling procedures for unknown coefficients of foreground and target contamination templates to the previously presented ARES framework for Bayesian large-scale structure analyses. As a result, the method infers jointly and fully self-consistently three-dimensional density fields, cosmological power spectra, luminosity-dependent galaxy biases, noise levels of the respective galaxy distributions, and coefficients for a set of a priori specified foreground templates. In addition, this fully Bayesian approach permits detailed quantification of correlated uncertainties amongst all inferred quantities and correctly marginalizes over observational systematic effects. We demonstrate the validity and efficiency of our approach in obtaining unbiased estimates of power spectra via applications to realistic mock galaxy observations that are subject to stellar contamination and dust extinction. While simultaneously accounting for galaxy biases and unknown noise levels, our method reliably and robustly infers three-dimensional density fields and corresponding cosmological power spectra from deep galaxy surveys. Furthermore, our approach correctly accounts for joint and correlated uncertainties between unknown coefficients of foreground templates and the amplitudes of the power spectrum. This effect amounts to correlations and anti-correlations of up to 10 per cent across wide ranges in Fourier space.

The inverse gravimetric problem in gravity modelling

NASA Technical Reports Server (NTRS)

Sanso, F.; Tscherning, C. C.

1989-01-01

One of the main purposes of geodesy is to determine the gravity field of the Earth in the space outside its physical surface. This purpose can be pursued without any particular knowledge of the internal density even if the exact shape of the physical surface of the Earth is not known, though this seems to entangle the two domains, as it was in the old Stoke's theory before the appearance of Molodensky's approach. Nevertheless, even when large, dense and homogeneous data sets are available, it was always recognized that subtracting from the gravity field the effect of the outer layer of the masses (topographic effect) yields a much smoother field. This is obviously more important when a sparse data set is bad so that any smoothing of the gravity field helps in interpolating between the data without raising the modeling error, this approach is generally followed because it has become very cheap in terms of computing time since the appearance of spectral techniques. The mathematical description of the Inverse Gravimetric Problem (IGP) is dominated mainly by two principles, which in loose terms can be formulated as follows: the knowledge of the external gravity field determines mainly the lateral variations of the density; and the deeper the density anomaly giving rise to a gravity anomaly, the more improperly posed is the problem of recovering the former from the latter. The statistical relation between rho and n (and its inverse) is also investigated in its general form, proving that degree cross-covariances have to be introduced to describe the behavior of rho. The problem of the simultaneous estimate of a spherical anomalous potential and of the external, topographic masses is addressed criticizing the choice of the mixed collection approach.

An optimized content-aware image retargeting method: toward expanding the perceived visual field of the high-density retinal prosthesis recipients

NASA Astrophysics Data System (ADS)

Li, Heng; Zeng, Yajie; Lu, Zhuofan; Cao, Xiaofei; Su, Xiaofan; Sui, Xiaohong; Wang, Jing; Chai, Xinyu

2018-04-01

Objective. Retinal prosthesis devices have shown great value in restoring some sight for individuals with profoundly impaired vision, but the visual acuity and visual field provided by prostheses greatly limit recipients’ visual experience. In this paper, we employ computer vision approaches to seek to expand the perceptible visual field in patients implanted potentially with a high-density retinal prosthesis while maintaining visual acuity as much as possible. Approach. We propose an optimized content-aware image retargeting method, by introducing salient object detection based on color and intensity-difference contrast, aiming to remap important information of a scene into a small visual field and preserve their original scale as much as possible. It may improve prosthetic recipients’ perceived visual field and aid in performing some visual tasks (e.g. object detection and object recognition). To verify our method, psychophysical experiments, detecting object number and recognizing objects, are conducted under simulated prosthetic vision. As control, we use three other image retargeting techniques, including Cropping, Scaling, and seam-assisted shrinkability. Main results. Results show that our method outperforms in preserving more key features and has significantly higher recognition accuracy in comparison with other three image retargeting methods under the condition of small visual field and low-resolution. Significance. The proposed method is beneficial to expand the perceived visual field of prosthesis recipients and improve their object detection and recognition performance. It suggests that our method may provide an effective option for image processing module in future high-density retinal implants.

Self-consistent evolution of plasma discharge and electromagnetic fields in a microwave pulse compressor

NASA Astrophysics Data System (ADS)

Shlapakovski, A. S.; Beilin, L.; Hadas, Y.; Schamiloglu, E.; Krasik, Ya. E.

2015-07-01

Nanosecond-scale evolution of plasma and RF electromagnetic fields during the release of energy from a microwave pulse compressor with a plasma interference switch was investigated numerically using the code MAGIC. The plasma was simulated in the scope of the gas conductivity model in MAGIC. The compressor embodied an S-band cavity and H-plane waveguide tee with a shorted side arm filled with pressurized gas. In a simplified approach, the gas discharge was initiated by setting an external ionization rate in a layer crossing the side arm waveguide in the location of the electric field antinode. It was found that with increasing ionization rate, the microwave energy absorbed by the plasma in the first few nanoseconds increases, but the absorption for the whole duration of energy release, on the contrary, decreases. In a hybrid approach modeling laser ignition of the discharge, seed electrons were set around the electric field antinode. In this case, the plasma extends along the field forming a filament and the plasma density increases up to the level at which the electric field within the plasma decreases due to the skin effect. Then, the avalanche rate decreases but the density still rises until the microwave energy release begins and the electric field becomes insufficient to support the avalanche process. The extraction of the microwave pulse limits its own power by terminating the rise of the plasma density and filament length. For efficient extraction, a sufficiently long filament of dense plasma must have sufficient time to be formed.

Long-lived particulate or gaseous structure in Saturn's outer magnetosphere

NASA Technical Reports Server (NTRS)

Lazarus, A. J.; Hasegawa, T.; Bagenal, F.

1983-01-01

Voyager 1 and 2 and Pioneer 11 data on the variations in the number density of low-energy plasma ions in the outer Saturn magnetosphere are discussed. Low and high latitude observations are compared in reference to the position of the spacecraft crossing of the field line. Abrupt decreases in the number density interrupted the tendancy for the number density to increase with spacecraft approach to Saturn. All three spacecraft are concluded to have encountered the same magnetospheric structure in the field line, with absorbers being present in the equatorial plane. The absorbers are suggested to be either gas or debris, which may be detectable visibly or with occultation techniques.

Angle-adjustable density field formulation for the modeling of crystalline microstructure

NASA Astrophysics Data System (ADS)

Wang, Zi-Le; Liu, Zhirong; Huang, Zhi-Feng

2018-05-01

A continuum density field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling the structure and dynamics of a broad range of material systems across variable scales. This generalized phase field crystal-type approach is based upon the complete expansion of particle direct correlation functions and the concept of isotropic tensors. Through applications to the modeling of various two- and three-dimensional crystalline structures, our study demonstrates the capability of bond-angle control in this continuum field theory and its effects on the emergence of ordered phases, and provides a systematic way of performing tunable angle analyses for crystalline microstructures.

Energy density and stress: A new approach to teaching electromagnetism

NASA Astrophysics Data System (ADS)

Herrmann, F.

1989-08-01

By introducing the electromagnetic field in the customary way, ideas are promoted that do not correspond to those of contemporary physics: on the one hand, ideas that stem from pre-Maxwellian times when interactions were still conceived as actions at a distance and, on the other hand, ideas that can be understood only from the point of view that the electromagnetic field is carried by a medium. A part of a course in electromagnetism is sketched in which, from the beginning, the electromagnetic field is presented as a system in its own right and the local quantities energy density and stress are put into the foreground. In this way, justice is done to the views of modern physics and, moreover, the field becomes conceptually simpler.

Multi-frequency inversion-charge pumping for charge separation and mobility analysis in high-k/InGaAs metal-oxide-semiconductor field-effect transistors

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

Djara, V.; Cherkaoui, K.; Negara, M. A.

2015-11-28

An alternative multi-frequency inversion-charge pumping (MFICP) technique was developed to directly separate the inversion charge density (N{sub inv}) from the trapped charge density in high-k/InGaAs metal-oxide-semiconductor field-effect transistors (MOSFETs). This approach relies on the fitting of the frequency response of border traps, obtained from inversion-charge pumping measurements performed over a wide range of frequencies at room temperature on a single MOSFET, using a modified charge trapping model. The obtained model yielded the capture time constant and density of border traps located at energy levels aligned with the InGaAs conduction band. Moreover, the combination of MFICP and pulsed I{sub d}-V{sub g}more » measurements enabled an accurate effective mobility vs N{sub inv} extraction and analysis. The data obtained using the MFICP approach are consistent with the most recent reports on high-k/InGaAs.« less

Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach

PubMed Central

Calzolari, Arrigo; Nardelli, Marco Buongiorno

2013-01-01

Using first principles calculations based on density functional theory and a coupled finite-fields/finite-differences approach, we study the dielectric properties, phonon dispersions and Raman spectra of ZnO, a material whose internal polarization fields require special treatment to correctly reproduce the ground state electronic structure and the coupling with external fields. Our results are in excellent agreement with existing experimental measurements and provide an essential reference for the characterization of crystallinity, composition, piezo- and thermo-electricity of the plethora of ZnO-derived nanostructured materials used in optoelectronics and sensor devices. PMID:24141391

Third-harmonic generation of a laser-driven quantum dot with impurity

NASA Astrophysics Data System (ADS)

Sakiroglu, S.; Kilic, D. Gul; Yesilgul, U.; Ungan, F.; Kasapoglu, E.; Sari, H.; Sokmen, I.

2018-06-01

The third-harmonic generation (THG) coefficient for a laser-driven quantum dot with an on-center Gaussian impurity under static magnetic field is theoretically investigated. Laser field effect is treated within the high-frequency Floquet approach and the analytical expression of the THG coefficient is deduced from the compact density-matrix approach. The numerical results demonstrate that the application of intense laser field causes substantial changes on the behavior of THG. In addition the position and magnitude of the resonant peak of THG coefficient is significantly affected by the magnetic field, quantum dot size and the characteristic parameters of the impurity potential.

Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

PubMed

Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

2015-12-15

The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.

On the joint spectral density of bivariate random sequences. Thesis Technical Report No. 21

NASA Technical Reports Server (NTRS)

Aalfs, David D.

1995-01-01

For univariate random sequences, the power spectral density acts like a probability density function of the frequencies present in the sequence. This dissertation extends that concept to bivariate random sequences. For this purpose, a function called the joint spectral density is defined that represents a joint probability weighing of the frequency content of pairs of random sequences. Given a pair of random sequences, the joint spectral density is not uniquely determined in the absence of any constraints. Two approaches to constraining the sequences are suggested: (1) assume the sequences are the margins of some stationary random field, (2) assume the sequences conform to a particular model that is linked to the joint spectral density. For both approaches, the properties of the resulting sequences are investigated in some detail, and simulation is used to corroborate theoretical results. It is concluded that under either of these two constraints, the joint spectral density can be computed from the non-stationary cross-correlation.

Zeptomole Detection Scheme Based on Levitation Coordinate Measurements of a Single Microparticle in a Coupled Acoustic-Gravitational Field.

PubMed

Miyagawa, Akihisa; Harada, Makoto; Okada, Tetsuo

2018-02-06

We present a novel analytical principle in which an analyte (according to its concentration) induces a change in the density of a microparticle, which is measured as a vertical coordinate in a coupled acoustic-gravitational (CAG) field. The density change is caused by the binding of gold nanoparticles (AuNP's) on a polystyrene (PS) microparticle through avidin-biotin association. The density of a 10-μm PS particle increases by 2% when 500 100-nm AuNP's are bound to the PS. The CAG can detect this density change as a 5-10 μm shift of the levitation coordinate of the PS. This approach, which allows us to detect 700 AuNP's bound to a PS particle, is utilized to detect biotin in solution. Biotin is detectable at a picomolar level. The reaction kinetics plays a significant role in the entire process. The kinetic aspects are also quantitatively discussed based on the levitation behavior of the PS particles in the CAG field.

Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods.

PubMed

Torres, Edmanuel; DiLabio, Gino A

2013-08-13

Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechanics simulations. One prominent challenge associated with this approach is obtaining force-field parameters that accurately describe noncovalent interactions. High-level correlated wave function methods, such as CCSD(T), are capable of correctly predicting noncovalent interactions, and are widely used to produce reference data. However, high-level correlated methods are generally too computationally costly to generate the critical reference data required for good force-field parameter development. In this work we present an approach to generate Lennard-Jones force-field parameters to accurately account for noncovalent interactions. We propose the use of a computational step that is intermediate to CCSD(T) and classical molecular mechanics, that can bridge the accuracy and computational efficiency gap between them, and demonstrate the efficacy of our approach with methane clusters. On the basis of CCSD(T)-level binding energy data for a small set of methane clusters, we develop methane-specific, atom-centered, dispersion-correcting potentials (DCPs) for use with the PBE0 density-functional and 6-31+G(d,p) basis sets. We then use the PBE0-DCP approach to compute a detailed map of the interaction forces associated with the removal of a single methane molecule from a cluster of eight methane molecules and use this map to optimize the Lennard-Jones parameters for methane. The quality of the binding energies obtained by the Lennard-Jones parameters we obtained is assessed on a set of methane clusters containing from 2 to 40 molecules. Our Lennard-Jones parameters, used in combination with the intramolecular parameters of the CHARMM force field, are found to closely reproduce the results of our dispersion-corrected density-functional calculations. The approach outlined can be used to develop Lennard-Jones parameters for any kind of molecular system.

Tree-centric mapping of forest carbon density from airborne laser scanning and hyperspectral data.

PubMed

Dalponte, Michele; Coomes, David A

2016-10-01

Forests are a major component of the global carbon cycle, and accurate estimation of forest carbon stocks and fluxes is important in the context of anthropogenic global change. Airborne laser scanning (ALS) data sets are increasingly recognized as outstanding data sources for high-fidelity mapping of carbon stocks at regional scales.We develop a tree-centric approach to carbon mapping, based on identifying individual tree crowns (ITCs) and species from airborne remote sensing data, from which individual tree carbon stocks are calculated. We identify ITCs from the laser scanning point cloud using a region-growing algorithm and identifying species from airborne hyperspectral data by machine learning. For each detected tree, we predict stem diameter from its height and crown-width estimate. From that point on, we use well-established approaches developed for field-based inventories: above-ground biomasses of trees are estimated using published allometries and summed within plots to estimate carbon density.We show this approach is highly reliable: tests in the Italian Alps demonstrated a close relationship between field- and ALS-based estimates of carbon stocks ( r 2  = 0·98). Small trees are invisible from the air, and a correction factor is required to accommodate this effect.An advantage of the tree-centric approach over existing area-based methods is that it can produce maps at any scale and is fundamentally based on field-based inventory methods, making it intuitive and transparent. Airborne laser scanning, hyperspectral sensing and computational power are all advancing rapidly, making it increasingly feasible to use ITC approaches for effective mapping of forest carbon density also inside wider carbon mapping programs like REDD++.

Gauge-origin dependence in electronic g-tensor calculations

NASA Astrophysics Data System (ADS)

Glasbrenner, Michael; Vogler, Sigurd; Ochsenfeld, Christian

2018-06-01

We present a benchmark study on the gauge-origin dependence of the electronic g-tensor using data from unrestricted density functional theory calculations with the spin-orbit mean field ansatz. Our data suggest in accordance with previous studies that g-tensor calculations employing a common gauge-origin are sufficiently accurate for small molecules; however, for extended molecules, the introduced errors can become relevant and significantly exceed the basis set error. Using calculations with the spin-orbit mean field ansatz and gauge-including atomic orbitals as a reference, we furthermore show that the accuracy and reliability of common gauge-origin approaches in larger molecules depends strongly on the locality of the spin density distribution. We propose a new pragmatic ansatz for choosing the gauge-origin which takes the spin density distribution into account and gives reasonably accurate values for molecules with a single localized spin center. For more general cases like molecules with several spatially distant spin centers, common gauge-origin approaches are shown to be insufficient for consistently achieving high accuracy. Therefore the computation of g-tensors using distributed gauge-origin methods like gauge-including atomic orbitals is considered as the ideal approach and is recommended for larger molecular systems.

A density-based clustering model for community detection in complex networks

NASA Astrophysics Data System (ADS)

Zhao, Xiang; Li, Yantao; Qu, Zehui

2018-04-01

Network clustering (or graph partitioning) is an important technique for uncovering the underlying community structures in complex networks, which has been widely applied in various fields including astronomy, bioinformatics, sociology, and bibliometric. In this paper, we propose a density-based clustering model for community detection in complex networks (DCCN). The key idea is to find group centers with a higher density than their neighbors and a relatively large integrated-distance from nodes with higher density. The experimental results indicate that our approach is efficient and effective for community detection of complex networks.

DENSITY-MAGNETIC FIELD CORRELATION IN MAGNETOHYDRODYNAMIC TURBULENCE DRIVEN BY DIFFERENT DRIVING SCHEMES WITH DIFFERENT CORRELATION TIMES

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

Yoon, Heesun; Cho, Jungyeon; Kim, Jongsoo, E-mail: hsyoon@cnu.ac.kr, E-mail: jcho@cnu.ac.kr, E-mail: jskim@kasi.re.kr

Turbulent motions naturally produce density and magnetic-field fluctuations. Correlation between the two fluctuations is important for interpretation of observations, such as observations of the rotation measure (RM). In this paper, we study the effect of driving schemes on the density-magnetic-field correlation. In particular, we numerically investigate how the correlation time of driving affects the correlation between density and magnetic field. We perform compressible magnetohydrodynamic turbulence simulations at different sonic Mach numbers ( M {sub s} ), using two different driving schemes—a finite-correlated driving and a delta-correlated driving. In the former, the forcing vectors change continuously with a correlation time comparablemore » to the large-eddy turnover time. In the latter, the direction (and amplitude) of driving changes in a very short timescale. The finite-correlated driving results in strong anti-correlation between two fields when the sonic and the Alfvénic Mach numbers are similar to unity (i.e., when M {sub s} ∼ 1 and M {sub A} ∼ 1, respectively). However, the anti-correlation becomes weaker and approaches zero for higher values of M {sub s} or M {sub A}. The delta-correlated driving produces virtually no correlation between two fields when M {sub s} ∼ 1 and M {sub A} ∼ 1, and produces more and more positive correlations as M {sub s} or M {sub A} increases. We conjecture that two competing effects, tendency for achieving balance between the gas and the magnetic pressure and simultaneous compression of fluid and magnetic field, determine the correlation behavior. We also investigate how different driving schemes affect the Probability Density Function of three-dimensional density, dispersion measure, and RM.« less

Validating spatiotemporal predictions of an important pest of small grains.

PubMed

Merrill, Scott C; Holtzer, Thomas O; Peairs, Frank B; Lester, Philip J

2015-01-01

Arthropod pests are typically managed using tactics applied uniformly to the whole field. Precision pest management applies tactics under the assumption that within-field pest pressure differences exist. This approach allows for more precise and judicious use of scouting resources and management tactics. For example, a portion of a field delineated as attractive to pests may be selected to receive extra monitoring attention. Likely because of the high variability in pest dynamics, little attention has been given to developing precision pest prediction models. Here, multimodel synthesis was used to develop a spatiotemporal model predicting the density of a key pest of wheat, the Russian wheat aphid, Diuraphis noxia (Kurdjumov). Spatially implicit and spatially explicit models were synthesized to generate spatiotemporal pest pressure predictions. Cross-validation and field validation were used to confirm model efficacy. A strong within-field signal depicting aphid density was confirmed with low prediction errors. Results show that the within-field model predictions will provide higher-quality information than would be provided by traditional field scouting. With improvements to the broad-scale model component, the model synthesis approach and resulting tool could improve pest management strategy and provide a template for the development of spatially explicit pest pressure models. © 2014 Society of Chemical Industry.

Acoustic levitation methods for density measurements

NASA Technical Reports Server (NTRS)

Trinh, E. H.; Hsu, C. J.

1986-01-01

The capability of ultrasonic levitators operating in air to perform density measurements has been demonstrated. The remote determination of the density of ordinary liquids as well as low density solid metals can be carried out using levitated samples with size on the order of a few millimeters and at a frequency of 20 kHz. Two basic methods may be used. The first one is derived from a previously known technique developed for acoustic levitation in liquid media, and is based on the static equilibrium position of levitated samples in the earth's gravitational field. The second approach relies on the dynamic interaction between a levitated sample and the acoustic field. The first technique appears more accurate (1 percent uncertainty), but the latter method is directly applicable to a near gravity-free environment such as that found in space.

Unimodular Einstein-Cartan gravity: Dynamics and conservation laws

NASA Astrophysics Data System (ADS)

Bonder, Yuri; Corral, Cristóbal

2018-04-01

Unimodular gravity is an interesting approach to address the cosmological constant problem, since the vacuum energy density of quantum fields does not gravitate in this framework, and the cosmological constant appears as an integration constant. These features arise as a consequence of considering a constrained volume element 4-form that breaks the diffeomorphisms invariance down to volume preserving diffeomorphisms. In this work, the first-order formulation of unimodular gravity is presented by considering the spin density of matter fields as a source of spacetime torsion. Even though the most general matter Lagrangian allowed by the symmetries is considered, dynamical restrictions arise on their functional dependence. The field equations are obtained and the conservation laws associated with the symmetries are derived. It is found that, analogous to torsion-free unimodular gravity, the field equation for the vierbein is traceless; nevertheless, torsion is algebraically related to the spin density as in standard Einstein-Cartan theory. The particular example of massless Dirac spinors is studied, and comparisons with standard Einstein-Cartan theory are shown.

The effects of the one-step replica symmetry breaking on the Sherrington-Kirkpatrick spin glass model in the presence of random field with a joint Gaussian probability density function for the exchange interactions and random fields

NASA Astrophysics Data System (ADS)

Hadjiagapiou, Ioannis A.; Velonakis, Ioannis N.

2018-07-01

The Sherrington-Kirkpatrick Ising spin glass model, in the presence of a random magnetic field, is investigated within the framework of the one-step replica symmetry breaking. The two random variables (exchange integral interaction Jij and random magnetic field hi) are drawn from a joint Gaussian probability density function characterized by a correlation coefficient ρ, assuming positive and negative values. The thermodynamic properties, the three different phase diagrams and system's parameters are computed with respect to the natural parameters of the joint Gaussian probability density function at non-zero and zero temperatures. The low temperature negative entropy controversy, a result of the replica symmetry approach, has been partly remedied in the current study, leading to a less negative result. In addition, the present system possesses two successive spin glass phase transitions with characteristic temperatures.

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

2015-01-01

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

A state interaction spin-orbit coupling density matrix renormalization group method

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

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe{submore » 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 3−}, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.« less

Multiphoton ionization of many-electron atoms and highly-charged ions in intense laser fields: a relativistic time-dependent density functional theory approach

NASA Astrophysics Data System (ADS)

Tumakov, Dmitry A.; Telnov, Dmitry A.; Maltsev, Ilia A.; Plunien, Günter; Shabaev, Vladimir M.

2017-10-01

We develop an efficient numerical implementation of the relativistic time-dependent density functional theory (RTDDFT) to study multielectron highly-charged ions subject to intense linearly-polarized laser fields. The interaction with the electromagnetic field is described within the electric dipole approximation. The resulting time-dependent relativistic Kohn-Sham (RKS) equations possess an axial symmetry and are solved accurately and efficiently with the help of the time-dependent generalized pseudospectral method. As a case study, we calculate multiphoton ionization probabilities of the neutral argon atom and argon-like xenon ion. Relativistic effects are assessed by comparison of our present results with existing non-relativistic data.

Low tortoise abundances in pine forest plantations in forest-shrubland transition areas

PubMed Central

Rodríguez-Caro, Roberto C.; Oedekoven, Cornelia S.; Graciá, Eva; Anadón, José D.; Buckland, Stephen T.; Esteve-Selma, Miguel A.; Martinez, Julia; Giménez, Andrés

2017-01-01

In the transition between Mediterranean forest and the arid subtropical shrublands of the southeastern Iberian Peninsula, humans have transformed habitat since ancient times. Understanding the role of the original mosaic landscapes in wildlife species and the effects of the current changes as pine forest plantations, performed even outside the forest ecological boundaries, are important conservation issues. We studied variation in the density of the endangered spur-thighed tortoise (Testudo graeca) in three areas that include the four most common land types within the species’ range (pine forests, natural shrubs, dryland crop fields, and abandoned crop fields). Tortoise densities were estimated using a two-stage modeling approach with line transect distance sampling. Densities in dryland crop fields, abandoned crop fields and natural shrubs were higher (>6 individuals/ha) than in pine forests (1.25 individuals/ha). We also found large variation in density in the pine forests. Recent pine plantations showed higher densities than mature pine forests where shrub and herbaceous cover was taller and thicker. We hypothesize that mature pine forest might constrain tortoise activity by acting as partial barriers to movements. This issue is relevant for management purposes given that large areas in the tortoise’s range have recently been converted to pine plantations. PMID:28273135

Low tortoise abundances in pine forest plantations in forest-shrubland transition areas.

PubMed

Rodríguez-Caro, Roberto C; Oedekoven, Cornelia S; Graciá, Eva; Anadón, José D; Buckland, Stephen T; Esteve-Selma, Miguel A; Martinez, Julia; Giménez, Andrés

2017-01-01

In the transition between Mediterranean forest and the arid subtropical shrublands of the southeastern Iberian Peninsula, humans have transformed habitat since ancient times. Understanding the role of the original mosaic landscapes in wildlife species and the effects of the current changes as pine forest plantations, performed even outside the forest ecological boundaries, are important conservation issues. We studied variation in the density of the endangered spur-thighed tortoise (Testudo graeca) in three areas that include the four most common land types within the species' range (pine forests, natural shrubs, dryland crop fields, and abandoned crop fields). Tortoise densities were estimated using a two-stage modeling approach with line transect distance sampling. Densities in dryland crop fields, abandoned crop fields and natural shrubs were higher (>6 individuals/ha) than in pine forests (1.25 individuals/ha). We also found large variation in density in the pine forests. Recent pine plantations showed higher densities than mature pine forests where shrub and herbaceous cover was taller and thicker. We hypothesize that mature pine forest might constrain tortoise activity by acting as partial barriers to movements. This issue is relevant for management purposes given that large areas in the tortoise's range have recently been converted to pine plantations.

Quantum mechanics of Klein-Gordon fields I: Hilbert Space, localized states, and chiral symmetry

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

Mostafazadeh, A.; Zamani, F.

2006-09-15

We derive an explicit manifestly covariant expression for the most general positive-definite and Lorentz-invariant inner product on the space of solutions of the Klein-Gordon equation. This expression involves a one-parameter family of conserved current densities J{sub a}{sup {mu}}, with a-bar (-1,1), that are analogous to the chiral current density for spin half fields. The conservation of J{sub a}{sup {mu}} is related to a global gauge symmetry of the Klein-Gordon fields whose gauge group is U(1) for rational a and the multiplicative group of positive real numbers for irrational a. We show that the associated gauge symmetry is responsible for themore » conservation of the total probability of the localization of the field in space. This provides a simple resolution of the paradoxical situation resulting from the fact that the probability current density for free scalar fields is neither covariant nor conserved. Furthermore, we discuss the implications of our approach for free real scalar fields offering a direct proof of the uniqueness of the relativistically invariant positive-definite inner product on the space of real Klein-Gordon fields. We also explore an extension of our results to scalar fields minimally coupled to an electromagnetic field.« less

Connection between two statistical approaches for the modelling of particle velocity and concentration distributions in turbulent flow: The mesoscopic Eulerian formalism and the two-point probability density function method

NASA Astrophysics Data System (ADS)

Simonin, Olivier; Zaichik, Leonid I.; Alipchenkov, Vladimir M.; Février, Pierre

2006-12-01

The objective of the paper is to elucidate a connection between two approaches that have been separately proposed for modelling the statistical spatial properties of inertial particles in turbulent fluid flows. One of the approaches proposed recently by Février, Simonin, and Squires [J. Fluid Mech. 533, 1 (2005)] is based on the partitioning of particle turbulent velocity field into spatially correlated (mesoscopic Eulerian) and random-uncorrelated (quasi-Brownian) components. The other approach stems from a kinetic equation for the two-point probability density function of the velocity distributions of two particles [Zaichik and Alipchenkov, Phys. Fluids 15, 1776 (2003)]. Comparisons between these approaches are performed for isotropic homogeneous turbulence and demonstrate encouraging agreement.

On the consequences of bi-Maxwellian plasma distributions for parallel electric fields

NASA Technical Reports Server (NTRS)

Olsen, Richard C.

1992-01-01

The objective is to use the measurements of the equatorial particle distributions to obtain the parallel electric field structure and the evolution of the plasma distribution function along the field line. Appropriate uses of kinetic theory allows us to use the measured ( and inferred) particle distributions to obtain the electric field, and hence the variation on plasma density along the magnetic field line. The approach, here, is to utilize the adiabatic invariants, and assume the plasma distributions are in equilibrium.

Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

DOE PAGES

Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J.; ...

2016-06-23

Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones or Born-Mayer forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, andmore » robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Lastly, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.« less

Asteroid entry in Venusian atmosphere: Pressure and density fields effect on crater formation

NASA Technical Reports Server (NTRS)

Schmidt, Robert

1995-01-01

The objectives are to look at time scales of overpressure compared to cratering and to determine: what are the transient pressure and density due to atmospheric entry; do shock waves evacuate ambient gas; do transient atmospheric disturbances 'settle down' during cratering; can the pressure/density field be approximated as quasi-static; how does disturbance scale with impactor size; and what is the role of atmospheric thickness. The general approach is to perform inexpensive exploratory calculations, perform experiments to validate code and observe crater growth, and to follow up with more realistic coupling calculations. This viewgraph presentation presents progress made with the objective to obtain useful scaling relationships for crater formation when atmospheric effects are important.

Effects of NN potentials on p Nuclides in the A ˜100-120 region

NASA Astrophysics Data System (ADS)

Lahiri, C.; Biswal, S. K.; Patra, S. K.

2016-02-01

Microscopic optical potentials for low-energy proton reactions have been obtained by folding density dependent M3Y (DDM3Y) interaction derived from nuclear matter calculation with densities from mean field approach to study astrophysically important proton rich nuclei in mass 100-120 region. We compare S factors for low-energy (p,γ) reactions with available experimental data and further calculate astrophysical reaction rates for (p,γ) and (p,n) reactions. Again, we choose some nonlinear R3Y (NR3Y) interactions from relativistic mean field (RMF) calculation and folded them with corresponding RMF densities to reproduce experimental S-factor values in this mass region. Finally, the effect of nonlinearity on our result is discussed.

Voids in cosmological simulations over cosmic time

NASA Astrophysics Data System (ADS)

Wojtak, Radosław; Powell, Devon; Abel, Tom

2016-06-01

We study evolution of voids in cosmological simulations using a new method for tracing voids over cosmic time. The method is based on tracking watershed basins (contiguous regions around density minima) of well-developed voids at low redshift, on a regular grid of density field. It enables us to construct a robust and continuous mapping between voids at different redshifts, from initial conditions to the present time. We discuss how the new approach eliminates strong spurious effects of numerical origin when voids' evolution is traced by matching voids between successive snapshots (by analogy to halo merger trees). We apply the new method to a cosmological simulation of a standard Λ-cold-dark-matter cosmological model and study evolution of basic properties of typical voids (with effective radii 6 h-1 Mpc < Rv < 20 h-1 Mpc at redshift z = 0) such as volumes, shapes, matter density distributions and relative alignments. The final voids at low redshifts appear to retain a significant part of the configuration acquired in initial conditions. Shapes of voids evolve in a collective way which barely modifies the overall distribution of the axial ratios. The evolution appears to have a weak impact on mutual alignments of voids implying that the present state is in large part set up by the primordial density field. We present evolution of dark matter density profiles computed on isodensity surfaces which comply with the actual shapes of voids. Unlike spherical density profiles, this approach enables us to demonstrate development of theoretically predicted bucket-like shape of the final density profiles indicating a wide flat core and a sharp transition to high-density void walls.

An atomistic fingerprint algorithm for learning ab initio molecular force fields

NASA Astrophysics Data System (ADS)

Tang, Yu-Hang; Zhang, Dongkun; Karniadakis, George Em

2018-01-01

Molecular fingerprints, i.e., feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we present the density-encoded canonically aligned fingerprint algorithm, which is robust and efficient, for fitting per-atom scalar and vector quantities. The fingerprint is essentially a continuous density field formed through the superimposition of smoothing kernels centered on the atoms. Rotational invariance of the fingerprint is achieved by aligning, for each fingerprint instance, the neighboring atoms onto a local canonical coordinate frame computed from a kernel minisum optimization procedure. We show that this approach is superior over principal components analysis-based methods especially when the atomistic neighborhood is sparse and/or contains symmetry. We propose that the "distance" between the density fields be measured using a volume integral of their pointwise difference. This can be efficiently computed using optimal quadrature rules, which only require discrete sampling at a small number of grid points. We also experiment on the choice of weight functions for constructing the density fields and characterize their performance for fitting interatomic potentials. The applicability of the fingerprint is demonstrated through a set of benchmark problems.

Theoretical studies of electronically excited states

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

Besley, Nicholas A.

2014-10-06

Time-dependent density functional theory is the most widely used quantum chemical method for studying molecules in electronically excited states. However, excited states can also be computed within Kohn-Sham density functional theory by exploiting methods that converge the self-consistent field equations to give excited state solutions. The usefulness of single reference self-consistent field based approaches for studying excited states is demonstrated by considering the calculation of several types of spectroscopy including the infrared spectroscopy of molecules in an electronically excited state, the rovibrational spectrum of the NO-Ar complex, core electron binding energies and the emission spectroscopy of BODIPY in water.

Calculation of induced current densities for humans by magnetic fields from electronic article surveillance devices

NASA Astrophysics Data System (ADS)

Gandhi, Om P.; Kang, Gang

2001-11-01

This paper illustrates the use of the impedance method to calculate the electric fields and current densities induced in millimetre resolution anatomic models of the human body, namely an adult and 10- and 5-year-old children, for exposure to nonuniform magnetic fields typical of two assumed but representative electronic article surveillance (EAS) devices at 1 and 30 kHz, respectively. The devices assumed for the calculations are a solenoid type magnetic deactivator used at store checkouts and a pass-by panel-type EAS system consisting of two overlapping rectangular current-carrying coils used at entry and exit from a store. The impedance method code is modified to obtain induced current densities averaged over a cross section of 1 cm2 perpendicular to the direction of induced currents. This is done to compare the peak current densities with the limits or the basic restrictions given in the ICNIRP safety guidelines. Because of the stronger magnetic fields at lower heights for both the assumed devices, the peak 1 cm2 area-averaged current densities for the CNS tissues such as the brain and the spinal cord are increasingly larger for smaller models and are the highest for the model of the 5-year-old child. For both the EAS devices, the maximum 1 cm2 area-averaged current densities for the brain of the model of the adult are lower than the ICNIRP safety guideline, but may approach or exceed the ICNIRP basic restrictions for models of 10- and 5-year-old children if sufficiently strong magnetic fields are used.

Calculation of induced current densities for humans by magnetic fields from electronic article surveillance devices.

PubMed

Gandhi, O P; Kang, G

2001-11-01

This paper illustrates the use of the impedance method to calculate the electric fields and current densities induced in millimetre resolution anatomic models of the human body, namely an adult and 10- and 5-year-old children, for exposure to nonuniform magnetic fields typical of two assumed but representative electronic article surveillance (EAS) devices at 1 and 30 kHz, respectively. The devices assumed for the calculations are a solenoid type magnetic deactivator used at store checkouts and a pass-by panel-type EAS system consisting of two overlapping rectangular current-carrying coils used at entry and exit from a store. The impedance method code is modified to obtain induced current densities averaged over a cross section of 1 cm2 perpendicular to the direction of induced currents. This is done to compare the peak current densities with the limits or the basic restrictions given in the ICNIRP safety guidelines. Because of the stronger magnetic fields at lower heights for both the assumed devices, the peak 1 cm2 area-averaged current densities for the CNS tissues such as the brain and the spinal cord are increasingly larger for smaller models and are the highest for the model of the 5-year-old child. For both the EAS devices, the maximum 1 cm2 area-averaged current densities for the brain of the model of the adult are lower than the ICNIRP safety guideline, but may approach or exceed the ICNIRP basic restrictions for models of 10- and 5-year-old children if sufficiently strong magnetic fields are used.

Stochastic approach and fluctuation theorem for charge transport in diodes

NASA Astrophysics Data System (ADS)

Gu, Jiayin; Gaspard, Pierre

2018-05-01

A stochastic approach for charge transport in diodes is developed in consistency with the laws of electricity, thermodynamics, and microreversibility. In this approach, the electron and hole densities are ruled by diffusion-reaction stochastic partial differential equations and the electric field generated by the charges is determined with the Poisson equation. These equations are discretized in space for the numerical simulations of the mean density profiles, the mean electric potential, and the current-voltage characteristics. Moreover, the full counting statistics of the carrier current and the measured total current including the contribution of the displacement current are investigated. On the basis of local detailed balance, the fluctuation theorem is shown to hold for both currents.

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.

Gauge invariance of excitonic linear and nonlinear optical response

NASA Astrophysics Data System (ADS)

Taghizadeh, Alireza; Pedersen, T. G.

2018-05-01

We study the equivalence of four different approaches to calculate the excitonic linear and nonlinear optical response of multiband semiconductors. These four methods derive from two choices of gauge, i.e., length and velocity gauges, and two ways of computing the current density, i.e., direct evaluation and evaluation via the time-derivative of the polarization density. The linear and quadratic response functions are obtained for all methods by employing a perturbative density-matrix approach within the mean-field approximation. The equivalence of all four methods is shown rigorously, when a correct interaction Hamiltonian is employed for the velocity gauge approaches. The correct interaction is written as a series of commutators containing the unperturbed Hamiltonian and position operators, which becomes equivalent to the conventional velocity gauge interaction in the limit of infinite Coulomb screening and infinitely many bands. As a case study, the theory is applied to hexagonal boron nitride monolayers, and the linear and nonlinear optical response found in different approaches are compared.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.

PubMed

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

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

Sissay, Adonay; Abanador, Paul; Mauger, François

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagatingmore » the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.« less

Field-theoretical approach to a dense polymer with an ideal binary mixture of clustering centers.

PubMed

Fantoni, Riccardo; Müller-Nedebock, Kristian K

2011-07-01

We propose a field-theoretical approach to a polymer system immersed in an ideal mixture of clustering centers. The system contains several species of these clustering centers with different functionality, each of which connects a fixed number segments of the chain to each other. The field theory is solved using the saddle point approximation and evaluated for dense polymer melts using the random phase approximation. We find a short-ranged effective intersegment interaction with strength dependent on the average segment density and discuss the structure factor within this approximation. We also determine the fractions of linkers of the different functionalities.

PDF approach for turbulent scalar field: Some recent developments

NASA Technical Reports Server (NTRS)

Gao, Feng

1993-01-01

The probability density function (PDF) method has been proven a very useful approach in turbulence research. It has been particularly effective in simulating turbulent reacting flows and in studying some detailed statistical properties generated by a turbulent field There are, however, some important questions that have yet to be answered in PDF studies. Our efforts in the past year have been focused on two areas. First, a simple mixing model suitable for Monte Carlo simulations has been developed based on the mapping closure. Secondly, the mechanism of turbulent transport has been analyzed in order to understand the recently observed abnormal PDF's of turbulent temperature fields generated by linear heat sources.

Analytical approaches to modelling panspermia - beyond the mean-field paradigm

NASA Astrophysics Data System (ADS)

Lingam, Manasvi

2016-01-01

We model the process of panspermia by adopting two different approaches. The first method conceives it as a self-replication process, endowed with non-local creation and extinction. We show that some features suggestive of universal behaviour emerge, such as exponential decay or growth, and a power spectral density that displays a power-law behaviour in a particular regime. We also present a special case wherein the number density of the planets seeded through panspermia approaches a finite asymptotic distribution. The power spectral density for the independent and spontaneous emergence of life is investigated in conjunction with its counterpart for panspermia. The former exhibits attributes characteristic of a noise spectrum, including the resemblance to white noise in a certain regime. These features are absent in panspermia, suggesting that the power spectral density could be utilized as a future tool for differentiating between the two processes. Our second approach adopts the machinery of Markov processes and diffusion, and we show that the power spectral density exhibits a power-law tail in some domains, as earlier, suggesting that this behaviour may be fairly robust. We comment on a generalization of the diffusive model, and also indicate how the methods and results developed herein could be used to analyse other phenomena.

High intensity ion beams from an atmospheric pressure inductively coupled plasma

NASA Astrophysics Data System (ADS)

Al Moussalami, S.; Chen, W.; Collings, B. A.; Douglas, D. J.

2002-02-01

This work is directed towards substantially improving the sensitivity of an inductively coupled plasma mass spectrometer (ICP-MS). Ions produced in the ICP at atmospheric pressure have been extracted with comparatively high current densities. The conventional approach to ion extraction, based on a skimmed molecular beam, has been abandoned, and a high extraction field arrangement has been adopted. Although the new approach is not optimized, current densities more than 180 times greater than that of a conventional interface have been extracted and analyte sensitivities ˜10-100× greater than those reported previously for quadrupole ICP-MS have been measured.

K-shell spectroscopy of silicon ions as diagnostic for high electric fields

NASA Astrophysics Data System (ADS)

Loetzsch, R.; Jäckel, O.; Höfer, S.; Kämpfer, T.; Polz, J.; Uschmann, I.; Kaluza, M. C.; Förster, E.; Stambulchik, E.; Kroupp, E.; Maron, Y.

2012-11-01

We developed a detection scheme, capable of measuring X-ray line shape of tracer ions in μm thick layers at the rear side of a target foil irradiated by ultra intense laser pulses. We performed simulations of the effect of strong electric fields on the K-shell emission of silicon and developed a spectrometer dedicated to record this emission. The combination of a cylindrically bent crystal in von Hámos geometry and a CCD camera with its single photon counting capability allows for a high dynamic range of the instrument and background free spectra. This approach will be used in future experiments to study electric fields of the order of TV/m at high density plasmas close to solid density.

Doubling the critical current density in superconducting FeSe 0.5Te 0.5 thin films by low temperature oxygen annealing

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

Zhang, Cheng; Si, Weidong; Li, Qiang

Iron chalcogenide superconducting thin films and coated conductors are attractive for potential high field applications at liquid helium temperature for their high critical current densities J c, low anisotropies, and relatively strong grain couplings. Embedding flux pinning defects is a general approach to increase the in-field performance of superconductors. However, many effective pinning defects can adversely affect the zero field or self-field J c, particularly in cuprate high temperature superconductors. Here, we report the doubling of the self-field J c in FeSe 0.5Te 0.5 films by low temperature oxygen annealing, reaching ~3 MA/cm 2. In-field performance is also dramatically enhanced.more » In conclusion, our results demonstrate that low temperature oxygen annealing is a simple and cost-efficient post-treatment technique which can greatly help to accelerate the potential high field applications of the iron-based superconductors.« less

Doubling the critical current density in superconducting FeSe 0.5Te 0.5 thin films by low temperature oxygen annealing

DOE PAGES

Zhang, Cheng; Si, Weidong; Li, Qiang

2016-11-14

Iron chalcogenide superconducting thin films and coated conductors are attractive for potential high field applications at liquid helium temperature for their high critical current densities J c, low anisotropies, and relatively strong grain couplings. Embedding flux pinning defects is a general approach to increase the in-field performance of superconductors. However, many effective pinning defects can adversely affect the zero field or self-field J c, particularly in cuprate high temperature superconductors. Here, we report the doubling of the self-field J c in FeSe 0.5Te 0.5 films by low temperature oxygen annealing, reaching ~3 MA/cm 2. In-field performance is also dramatically enhanced.more » In conclusion, our results demonstrate that low temperature oxygen annealing is a simple and cost-efficient post-treatment technique which can greatly help to accelerate the potential high field applications of the iron-based superconductors.« less

Electromagnetic Scattering From a Polygonal Thin Metallic Plate Using Quadrilateral Meshing

NASA Technical Reports Server (NTRS)

Deshpande, Manohar D.

2003-01-01

The problem of electromagnetic (EM) scattering from irregularly shaped, thin, metallic flat plates in free space is solved using the electric field integral equation (EFIE) approach in conjunction with the method of moments (MoM) with quadrilateral meshing. An irregularly shaped thin plate is discretized into quadrilateral patches and the unknown electric surface current over the plate is expressed in terms of proper basis functions over these patches. The basis functions for the electric surface current density that satisfy the proper boundary conditions on these quadrilateral patches are derived. The unknown surface current density on these quadrilateral patches is determined by setting up and solving the electric field integral equation by the application of the MoM. From the knowledge of the surface current density, the EM scattering from various irregularly shaped plates is determined and compared with the earlier published results. The novelty in the present approach is the use of quadrilateral patches instead of well known and often used triangular patches. The numerical results obtained using the quadrilateral patches compare favorably with measured results.

Low-cost, high-density sensor network for urban emission monitoring: BEACO2N

NASA Astrophysics Data System (ADS)

Kim, J.; Shusterman, A.; Lieschke, K.; Newman, C.; Cohen, R. C.

2017-12-01

In urban environments, air quality is spatially and temporally heterogeneous as diverse emission sources create a high degree of variability even at the neighborhood scale. Conventional air quality monitoring relies on continuous measurements with limited spatial resolution or passive sampling with high-density and low temporal resolution. Either approach averages the air quality information over space or time and hinders our attempts to understand emissions, chemistry, and human exposure in the near-field of emission sources. To better capture the true spatio-temporal heterogeneity of urban conditions, we have deployed a low-cost, high-density air quality monitoring network in San Francisco Bay Area distributed at 2km horizontal spacing. The BErkeley Atmospheric CO2 Observation Network (BEACO2N) consists of approximately 50 sensor nodes, measuring CO2, CO, NO, NO2, O­3, and aerosol. Here we describe field-based calibration approaches that are consistent with the low-cost strategy of the monitoring network. Observations that allow inference of emission factors and identification of specific local emission sources will also be presented.

Force Field Accelerated Density Functional Theory Molecular Dynamics for Simulation of Reactive Systems at Extreme Conditions

NASA Astrophysics Data System (ADS)

Lindsey, Rebecca; Goldman, Nir; Fried, Laurence

Understanding chemistry at extreme conditions is crucial in fields including geochemistry, astrobiology, and alternative energy. First principles methods can provide valuable microscopic insights into such systems while circumventing the risks of physical experiments, however the time and length scales associated with chemistry at extreme conditions (ns and μm, respectively) largely preclude extension of such models to molecular dynamics. In this work, we develop a simulation approach that retains the accuracy of density functional theory (DFT) while decreasing computational effort by several orders of magnitude. We generate n-body descriptions for atomic interactions by mapping forces arising from short density functional theory (DFT) trajectories on to simple Chebyshev polynomial series. We examine the importance of including greater than 2-body interactions, model transferability to different state points, and discuss approaches to ensure smooth and reasonable model shape outside of the distance domain sampled by the DFT training set. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Spectral density mapping at multiple magnetic fields suitable for 13C NMR relaxation studies

NASA Astrophysics Data System (ADS)

Kadeřávek, Pavel; Zapletal, Vojtěch; Fiala, Radovan; Srb, Pavel; Padrta, Petr; Přecechtělová, Jana Pavlíková; Šoltésová, Mária; Kowalewski, Jozef; Widmalm, Göran; Chmelík, Josef; Sklenář, Vladimír; Žídek, Lukáš

2016-05-01

Standard spectral density mapping protocols, well suited for the analysis of 15N relaxation rates, introduce significant systematic errors when applied to 13C relaxation data, especially if the dynamics is dominated by motions with short correlation times (small molecules, dynamic residues of macromolecules). A possibility to improve the accuracy by employing cross-correlated relaxation rates and on measurements taken at several magnetic fields has been examined. A suite of protocols for analyzing such data has been developed and their performance tested. Applicability of the proposed protocols is documented in two case studies, spectral density mapping of a uniformly labeled RNA hairpin and of a selectively labeled disaccharide exhibiting highly anisotropic tumbling. Combination of auto- and cross-correlated relaxation data acquired at three magnetic fields was applied in the former case in order to separate effects of fast motions and conformational or chemical exchange. An approach using auto-correlated relaxation rates acquired at five magnetic fields, applicable to anisotropically moving molecules, was used in the latter case. The results were compared with a more advanced analysis of data obtained by interpolation of auto-correlated relaxation rates measured at seven magnetic fields, and with the spectral density mapping of cross-correlated relaxation rates. The results showed that sufficiently accurate values of auto- and cross-correlated spectral density functions at zero and 13C frequencies can be obtained from data acquired at three magnetic fields for uniformly 13C -labeled molecules with a moderate anisotropy of the rotational diffusion tensor. Analysis of auto-correlated relaxation rates at five magnetic fields represents an alternative for molecules undergoing highly anisotropic motions.

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.

PubMed

Güssregen, Stefan; Matter, Hans; Hessler, Gerhard; Lionta, Evanthia; Heil, Jochen; Kast, Stefan M

2017-07-24

Water molecules play an essential role for mediating interactions between ligands and protein binding sites. Displacement of specific water molecules can favorably modulate the free energy of binding of protein-ligand complexes. Here, the nature of water interactions in protein binding sites is investigated by 3D RISM (three-dimensional reference interaction site model) integral equation theory to understand and exploit local thermodynamic features of water molecules by ranking their possible displacement in structure-based design. Unlike molecular dynamics-based approaches, 3D RISM theory allows for fast and noise-free calculations using the same detailed level of solute-solvent interaction description. Here we correlate molecular water entities instead of mere site density maxima with local contributions to the solvation free energy using novel algorithms. Distinct water molecules and hydration sites are investigated in multiple protein-ligand X-ray structures, namely streptavidin, factor Xa, and factor VIIa, based on 3D RISM-derived free energy density fields. Our approach allows the semiquantitative assessment of whether a given structural water molecule can potentially be targeted for replacement in structure-based design. Finally, PLS-based regression models from free energy density fields used within a 3D-QSAR approach (CARMa - comparative analysis of 3D RISM Maps) are shown to be able to extract relevant information for the interpretation of structure-activity relationship (SAR) trends, as demonstrated for a series of serine protease inhibitors.

Testing the gravitational instability hypothesis?

NASA Technical Reports Server (NTRS)

Babul, Arif; Weinberg, David H.; Dekel, Avishai; Ostriker, Jeremiah P.

1994-01-01

We challenge a widely accepted assumption of observational cosmology: that successful reconstruction of observed galaxy density fields from measured galaxy velocity fields (or vice versa), using the methods of gravitational instability theory, implies that the observed large-scale structures and large-scale flows were produced by the action of gravity. This assumption is false, in that there exist nongravitational theories that pass the reconstruction tests and gravitational theories with certain forms of biased galaxy formation that fail them. Gravitational instability theory predicts specific correlations between large-scale velocity and mass density fields, but the same correlations arise in any model where (a) structures in the galaxy distribution grow from homogeneous initial conditions in a way that satisfies the continuity equation, and (b) the present-day velocity field is irrotational and proportional to the time-averaged velocity field. We demonstrate these assertions using analytical arguments and N-body simulations. If large-scale structure is formed by gravitational instability, then the ratio of the galaxy density contrast to the divergence of the velocity field yields an estimate of the density parameter Omega (or, more generally, an estimate of beta identically equal to Omega(exp 0.6)/b, where b is an assumed constant of proportionality between galaxy and mass density fluctuations. In nongravitational scenarios, the values of Omega or beta estimated in this way may fail to represent the true cosmological values. However, even if nongravitational forces initiate and shape the growth of structure, gravitationally induced accelerations can dominate the velocity field at late times, long after the action of any nongravitational impulses. The estimated beta approaches the true value in such cases, and in our numerical simulations the estimated beta values are reasonably accurate for both gravitational and nongravitational models. Reconstruction tests that show correlations between galaxy density and velocity fields can rule out some physically interesting models of large-scale structure. In particular, successful reconstructions constrain the nature of any bias between the galaxy and mass distributions, since processes that modulate the efficiency of galaxy formation on large scales in a way that violates the continuity equation also produce a mismatch between the observed galaxy density and the density inferred from the peculiar velocity field. We obtain successful reconstructions for a gravitational model with peaks biasing, but we also show examples of gravitational and nongravitational models that fail reconstruction tests because of more complicated modulations of galaxy formation.

Development of Weeds Density Evaluation System Based on RGB Sensor

NASA Astrophysics Data System (ADS)

Solahudin, M.; Slamet, W.; Wahyu, W.

2018-05-01

Weeds are plant competitors which potentially reduce the yields due to competition for sunlight, water and soil nutrients. Recently, for chemical-based weed control, site-specific weed management that accommodates spatial and temporal diversity of weeds attack in determining the appropriate dose of herbicide based on Variable Rate Technology (VRT) is preferable than traditional approach with single dose herbicide application. In such application, determination of the level of weed density is an important task. Several methods have been studied to evaluate the density of weed attack. The objective of this study is to develop a system that is able to evaluate weed density based on RGB (Red, Green, and Blue) sensors. RGB sensor was used to acquire the RGB values of the surface of the field. An artificial neural network (ANN) model was then used for determining the weed density. In this study the ANN model was trained with 280 training data (70%), 60 validation data (15%), and 60 testing data (15%). Based on the field test, using the proposed method the weed density could be evaluated with an accuracy of 83.75%.

On the design of random metasurface based devices.

PubMed

Dupré, Matthieu; Hsu, Liyi; Kanté, Boubacar

2018-05-08

Metasurfaces are generally designed by placing scatterers in periodic or pseudo-periodic grids. We propose and discuss design rules for functional metasurfaces with randomly placed anisotropic elements that randomly sample a well-defined phase function. By analyzing the focusing performance of random metasurface lenses as a function of their density and the density of the phase-maps used to design them, we find that the performance of 1D metasurfaces is mostly governed by their density while 2D metasurfaces strongly depend on both the density and the near-field coupling configuration of the surface. The proposed approach is used to design all-polarization random metalenses at near infrared frequencies. Challenges, as well as opportunities of random metasurfaces compared to periodic ones are discussed. Our results pave the way to new approaches in the design of nanophotonic structures and devices from lenses to solar energy concentrators.

Large Fluctuations for Spatial Diffusion of Cold Atoms

NASA Astrophysics Data System (ADS)

Aghion, Erez; Kessler, David A.; Barkai, Eli

2017-06-01

We use a new approach to study the large fluctuations of a heavy-tailed system, where the standard large-deviations principle does not apply. Large-deviations theory deals with tails of probability distributions and the rare events of random processes, for example, spreading packets of particles. Mathematically, it concerns the exponential falloff of the density of thin-tailed systems. Here we investigate the spatial density Pt(x ) of laser-cooled atoms, where at intermediate length scales the shape is fat tailed. We focus on the rare events beyond this range, which dominate important statistical properties of the system. Through a novel friction mechanism induced by the laser fields, the density is explored with the recently proposed non-normalized infinite-covariant density approach. The small and large fluctuations give rise to a bifractal nature of the spreading packet. We derive general relations which extend our theory to a class of systems with multifractal moments.

Effects of electromagnetic fields on the nonlinear optical properties of asymmetric double quantum well under intense laser field

NASA Astrophysics Data System (ADS)

Yesilgul, U.; Sari, H.; Ungan, F.; Martínez-Orozco, J. C.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.; Sökmen, I.

2017-03-01

In this study, the effects of electric and magnetic fields on the optical rectification and second and third harmonic generation in asymmetric double quantum well under the intense non-resonant laser field is theoretically investigated. We calculate the optical rectification and second and third harmonic generation within the compact density-matrix approach. The theoretical findings show that the influence of electric, magnetic, and intense laser fields leads to significant changes in the coefficients of nonlinear optical rectification, second and third harmonic generation.

Nonlinear dynamic theory for photorefractive phase hologram formation

NASA Technical Reports Server (NTRS)

Kim, D. M.; Shah, R. R.; Rabson, T. A.; Tittle, F. K.

1976-01-01

A nonlinear dynamic theory is developed for the formation of photorefractive volume phase holograms. A feedback mechanism existing between the photogenerated field and free-electron density, treated explicitly, yields the growth and saturation of the space-charge field in a time scale characterized by the coupling strength between them. The expression for the field reduces in the short-time limit to previous theories and approaches in the long-time limit the internal or photovoltaic field. Additionally, the phase of the space charge field is shown to be time-dependent.

Electromagnetic nonlinearities in a Roebel-cable-based accelerator magnet prototype: variational approach

NASA Astrophysics Data System (ADS)

Ruuskanen, J.; Stenvall, A.; Lahtinen, V.; Pardo, E.

2017-02-01

Superconducting magnets are the most expensive series of components produced in the Large Hadron Collider (LHC) at the European Organization for Nuclear Research (CERN). When developing such magnets beyond state-of-the-art technology, one possible option is to use high-temperature superconductors (HTS) that are capable of tolerating much higher magnetic fields than low-temperature superconductors (LTS), carrying simultaneously high current densities. Significant cost reductions due to decreased prototype construction needs can be achieved by careful modelling of the magnets. Simulations are used, e.g. for designing magnets fulfilling the field quality requirements of the beampipe, and adequate protection by studying the losses occurring during charging and discharging. We model the hysteresis losses and the magnetic field nonlinearity in the beampipe as a function of the magnet’s current. These simulations rely on the minimum magnetic energy variation principle, with optimization algorithms provided by the open-source optimization library interior point optimizer. We utilize this methodology to investigate a research and development accelerator magnet prototype made of REBCO Roebel cable. The applicability of this approach, when the magnetic field dependence of the superconductor’s critical current density is considered, is discussed. We also scrutinize the influence of the necessary modelling decisions one needs to make with this approach. The results show that different decisions can lead to notably different results, and experiments are required to study the electromagnetic behaviour of such magnets further.

Non-linear non-local molecular electrodynamics with nano-optical fields.

PubMed

Chernyak, Vladimir Y; Saurabh, Prasoon; Mukamel, Shaul

2015-10-28

The interaction of optical fields sculpted on the nano-scale with matter may not be described by the dipole approximation since the fields may vary appreciably across the molecular length scale. Rather than incrementally adding higher multipoles, it is advantageous and more physically transparent to describe the optical process using non-local response functions that intrinsically include all multipoles. We present a semi-classical approach for calculating non-local response functions based on the minimal coupling Hamiltonian. The first, second, and third order response functions are expressed in terms of correlation functions of the charge and the current densities. This approach is based on the gauge invariant current rather than the polarization, and on the vector potential rather than the electric and magnetic fields.

Electron energy distribution function in the positive column of a neon glow discharge using the black wall approximation

NASA Astrophysics Data System (ADS)

Al-Hawat, Sh; Naddaf, M.

2005-04-01

The electron energy distribution function (EEDF) was determined from the second derivative of the I-V Langmuir probe characteristics and, thereafter, theoretically calculated by solving the plasma kinetic equation, using the black wall (BW) approximation, in the positive column of a neon glow discharge. The pressure has been varied from 0.5 to 4 Torr and the current from 10 to 30 mA. The measured electron temperature, density and electric field strength were used as input data for solving the kinetic equation. Comparisons were made between the EEDFs obtained from experiment, the BW approach, the Maxwellian distribution and the Rutcher solution of the kinetic equation in the elastic energy range. The best conditions for the BW approach are found to be under the discharge conditions: current density jd = 4.45 mA cm-2 and normalized electric field strength E/p = 1.88 V cm-1 Torr-1.

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

Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J.

Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones or Born-Mayer forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, andmore » robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Lastly, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.« less

Homogeneous quantum electrodynamic turbulence

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1992-01-01

The electromagnetic field equations and Dirac equations for oppositely charged wave functions are numerically time-integrated using a spatial Fourier method. The numerical approach used, a spectral transform technique, is based on a continuum representation of physical space. The coupled classical field equations contain a dimensionless parameter which sets the strength of the nonlinear interaction (as the parameter increases, interaction volume decreases). For a parameter value of unity, highly nonlinear behavior in the time-evolution of an individual wave function, analogous to ideal fluid turbulence, is observed. In the truncated Fourier representation which is numerically implemented here, the quantum turbulence is homogeneous but anisotropic and manifests itself in the nonlinear evolution of equilibrium modal spatial spectra for the probability density of each particle and also for the electromagnetic energy density. The results show that nonlinearly interacting fermionic wave functions quickly approach a multi-mode, dynamic equilibrium state, and that this state can be determined by numerical means.

Constraints on the magnetic fields in galaxies implied by the infrared-to-radio correlation

NASA Technical Reports Server (NTRS)

Helou, George; Bicay, M. D.

1990-01-01

A physical model is proposed for understanding the tight correlation between far-IR and nonthermal radio luminosities in star-forming galaxies. The approach suggests that the only constraint implied by the correlation is a universal relation whereby magnetic field strength scales with gas density to a power beta between 1/3 and 2/3, inclusive.

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure

NASA Astrophysics Data System (ADS)

Culpitt, Tanner; Brorsen, Kurt R.; Hammes-Schiffer, Sharon

2017-06-01

Density functional theory (DFT) embedding approaches have generated considerable interest in the field of computational chemistry because they enable calculations on larger systems by treating subsystems at different levels of theory. To circumvent the calculation of the non-additive kinetic potential, various projector methods have been developed to ensure the orthogonality of molecular orbitals between subsystems. Herein the orthogonality constrained basis set expansion (OCBSE) procedure is implemented to enforce this subsystem orbital orthogonality without requiring a level shifting parameter. This scheme is a simple alternative to existing parameter-free projector-based schemes, such as the Huzinaga equation. The main advantage of the OCBSE procedure is that excellent convergence behavior is attained for DFT-in-DFT embedding without freezing any of the subsystem densities. For the three chemical systems studied, the level of accuracy is comparable to or higher than that obtained with the Huzinaga scheme with frozen subsystem densities. Allowing both the high-level and low-level DFT densities to respond to each other during DFT-in-DFT embedding calculations provides more flexibility and renders this approach more generally applicable to chemical systems. It could also be useful for future extensions to embedding approaches combining wavefunction theories and DFT.

Warm ''pasta'' phase in the Thomas-Fermi approximation

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

Avancini, Sidney S.; Menezes, Debora P.; Chiacchiera, Silvia

In the present article, the 'pasta' phase is studied at finite temperatures within a Thomas-Fermi (TF) approach. Relativistic mean-field models, both with constant and density-dependent couplings, are used to describe this frustrated system. We compare the present results with previous ones obtained within a phase-coexistence description and conclude that the TF approximation gives rise to a richer inner ''pasta'' phase structure and the homogeneous matter appears at higher densities. Finally, the transition density calculated within TF is compared with the results for this quantity obtained with other methods.

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

Differential interferometry for measurement of density fluctuations and fluctuation-induced transport (invited)

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

Lin, L.; Ding, W. X.; Brower, D. L.

2010-10-15

Differential interferometry employs two parallel laser beams with a small spatial offset (less than beam width) and frequency difference (1-2 MHz) using common optics and a single mixer for a heterodyne detection. The differential approach allows measurement of the electron density gradient, its fluctuations, as well as the equilibrium density distribution. This novel interferometry technique is immune to fringe skip errors and is particularly useful in harsh plasma environments. Accurate calibration of the beam spatial offset, accomplished by use of a rotating dielectric wedge, is required to enable broad application of this approach. Differential interferometry has been successfully used onmore » the Madison Symmetric Torus reversed-field pinch plasma to directly measure fluctuation-induced transport along with equilibrium density profile evolution during pellet injection. In addition, by combining differential and conventional interferometry, both linear and nonlinear terms of the electron density fluctuation energy equation can be determined, thereby allowing quantitative investigation of the origin of the density fluctuations. The concept, calibration, and application of differential interferometry are presented.« less

[Effects of ex situ rice straw incorporation on organic matter content and main physical properties of hilly red soil].

PubMed

Zhu, Han-hua; Huang, Dao-you; Liu, Shou-long; Zhu, Qi-hong

2007-11-01

Two typical land-use types, i.e., newly cultivated slope land and mellow upland, were selected to investigate the effects of ex situ rice straw incorporation on the organic matter content, field water-holding capacity, bulk density, and porosity of hilly red soil, and to approach the correlations between these parameters. The results showed that ex situ incorporation of rice straw increased soil organic matter content, ameliorated soil physical properties, and improved soil water storage. Comparing with non-fertilization and applying chemical fertilizers, ex situ incorporation of rice straw increased the contents of organic matter (5.8%-28.9%) and > 0.25 mm water-stable aggregates in 0-20 cm soil layer, and increased the field water-holding capacity (6.8%-16.2%) and porosity (4.8%-7.7%) significantly (P < 0.05) while decreased the bulk density (4.5%-7.5%) in 10-15 cm soil layer. The organic matter content in 0-20 cm soil layer was significantly correlated to the bulk density, porosity, and field water-holding capacity in 10-15 cm soil layer (P < 0.01), and the field water-holding capacity in 0-20 cm and 10-15 cm soil layers was significantly correlated to the bulk density and porosity in these two layers (P < 0.05).

Density matrix perturbation theory for magneto-optical response of periodic insulators

NASA Astrophysics Data System (ADS)

Lebedeva, Irina; Tokatly, Ilya; Rubio, Angel

2015-03-01

Density matrix perturbation theory offers an ideal theoretical framework for the description of response of solids to arbitrary electromagnetic fields. In particular, it allows to consider perturbations introduced by uniform electric and magnetic fields under periodic boundary conditions, though the corresponding potentials break the translational invariance of the Hamiltonian. We have implemented the density matrix perturbation theory in the open-source Octopus code on the basis of the efficient Sternheimer approach. The procedures for responses of different order to electromagnetic fields, including electric polarizability, orbital magnetic susceptibility and magneto-optical response, have been developed and tested by comparison with the results for finite systems and for wavefunction-based perturbation theory, which is already available in the code. Additional analysis of the orbital magneto-optical response is performed on the basis of analytical models. Symmetry limitations to observation of the magneto-optical response are discussed. The financial support from the Marie Curie Fellowship PIIF-GA-2012-326435 (RespSpatDisp) is gratefully acknowledged.

Bubble nuclei within the self-consistent Hartree-Fock mean field plus pairing approach

NASA Astrophysics Data System (ADS)

Phuc, L. Tan; Hung, N. Quang; Dang, N. Dinh

2018-02-01

The depletion of the nuclear density at its center, called the nuclear bubble, is studied within the Skyrme Hartree-Fock mean field consistently incorporating the superfluid pairing. The latter is obtained within the finite-temperature Bardeen-Cooper-Schrieffer theory and within the approach using the exact pairing. The numerical calculations are carried out for 22O and 34Si nuclei, whose bubble structures, caused by a very low occupancy of the 2 s1 /2 level, were previously predicted at T =0 . Among 24 Skyrme interactions under consideration, the MSk3 is the only one which reproduces the experimentally measured occupancy of the 2 s1 /2 proton level as well as the binding energy, and consequently produces the most pronounced bubble structure in 34Si. As compared to the approaches employing the same BSk14 interaction, our approach with exact pairing predicts a pairing effect which is stronger in 22O and weaker in 34Si. The increase in temperature depletes the bubble structure and completely washes it out when the temperature reaches a critical value, at which the factor measuring the depletion of the nucleon density vanishes.

Development of theoretical approach for describing electronic properties of hetero-interface systems under applied bias voltage.

PubMed

Iida, Kenji; Noda, Masashi; Nobusada, Katsuyuki

2017-02-28

We have developed a theoretical approach for describing the electronic properties of hetero-interface systems under an applied electrode bias. The finite-temperature density functional theory is employed for controlling the chemical potential in their interfacial region, and thereby the electronic charge of the system is obtained. The electric field generated by the electronic charging is described as a saw-tooth-like electrostatic potential. Because of the continuum approximation of dielectrics sandwiched between electrodes, we treat dielectrics with thicknesses in a wide range from a few nanometers to more than several meters. Furthermore, the approach is implemented in our original computational program named grid-based coupled electron and electromagnetic field dynamics (GCEED), facilitating its application to nanostructures. Thus, the approach is capable of comprehensively revealing electronic structure changes in hetero-interface systems with an applied bias that are practically useful for experimental studies. We calculate the electronic structure of a SiO 2 -graphene-boron nitride (BN) system in which an electrode bias is applied between the graphene layer and an electrode attached on the SiO 2 film. The electronic energy barrier between graphene and BN is varied with an applied bias, and the energy variation depends on the thickness of the BN film. This is because the density of states of graphene is so low that the graphene layer cannot fully screen the electric field generated by the electrodes. We have demonstrated that the electronic properties of hetero-interface systems are well controlled by the combination of the electronic charging and the generated electric field.

Rapid modelling of the redshift-space power spectrum multipoles for a masked density field

NASA Astrophysics Data System (ADS)

Wilson, M. J.; Peacock, J. A.; Taylor, A. N.; de la Torre, S.

2017-01-01

In this work, we reformulate the forward modelling of the redshift-space power spectrum multipole moments for a masked density field, as encountered in galaxy redshift surveys. Exploiting the symmetries of the redshift-space correlation function, we provide a masked-field generalization of the Hankel transform relation between the multipole moments in real and Fourier space. Using this result, we detail how a likelihood analysis requiring computation for a broad range of desired P(k) models may be executed 103-104 times faster than with other common approaches, together with significant gains in spectral resolution. We present a concrete application to the complex angular geometry of the VIMOS Public Extragalactic Redshift Survey PDR-1 release and discuss the validity of this technique for finite-angle surveys.

Phylomemetic patterns in science evolution--the rise and fall of scientific fields.

PubMed

Chavalarias, David; Cointet, Jean-Philippe

2013-01-01

We introduce an automated method for the bottom-up reconstruction of the cognitive evolution of science, based on big-data issued from digital libraries, and modeled as lineage relationships between scientific fields. We refer to these dynamic structures as phylomemetic networks or phylomemies, by analogy with biological evolution; and we show that they exhibit strong regularities, with clearly identifiable phylomemetic patterns. Some structural properties of the scientific fields - in particular their density -, which are defined independently of the phylomemy reconstruction, are clearly correlated with their status and their fate in the phylomemy (like their age or their short term survival). Within the framework of a quantitative epistemology, this approach raises the question of predictibility for science evolution, and sketches a prototypical life cycle of the scientific fields: an increase of their cohesion after their emergence, the renewal of their conceptual background through branching or merging events, before decaying when their density is getting too low.

Chiral magnetic effect in the presence of electroweak interactions as a quasiclassical phenomenon

NASA Astrophysics Data System (ADS)

Dvornikov, Maxim; Semikoz, Victor B.

2018-03-01

We elaborate the quasiclassical approach to obtain the modified chiral magnetic effect (CME) in the case when the massless charged fermions interact with electromagnetic fields and the background matter by the electroweak forces. The derivation of the anomalous current along the external magnetic field involves the study of the energy density evolution of chiral particles in parallel electric and magnetic fields. We consider both the particle acceleration by the external electric field and the contribution of the Adler anomaly. The condition of the validity of this method for the derivation of the CME is formulated. We obtain the expression for the electric current along the external magnetic field, which appears to coincide with our previous results based on the purely quantum approach. Our results are compared with the findings of other authors.

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

PubMed Central

2017-01-01

Constructing functional forms and their corresponding force field parameters for the metal–linker interface of metal–organic frameworks is challenging. We propose fitting these parameters on the elastic tensor, computed from ab initio density functional theory calculations. The advantage of this top-down approach is that it becomes evident if functional forms are missing when components of the elastic tensor are off. As a proof-of-concept, a new flexible force field for MIL-47(V) is derived. Negative thermal expansion is observed and framework flexibility has a negligible effect on adsorption and transport properties for small guest molecules. We believe that this force field parametrization approach can serve as a useful tool for developing accurate flexible force field models that capture the correct mechanical behavior of the full periodic structure. PMID:28661672

High field superconductors for superconducting machines

NASA Astrophysics Data System (ADS)

Rupp, G.; Wilhelm, M.; Wohlleben, K.; Ziegler, G.; Springer, E.

1980-11-01

High current capacity Nb3Sn multifilament conductors were fabricated. A solid state diffusion process was used. The number of conductor filaments approaches 70,000 with filament diameters being approximately 1.5 microns. Effective current densities reach 86,000 A/sq cm at a magnetic flux density of 10 T and operating temperature of 4.2 K. Calibrated flattened cables of twisted strands were fabricated for higher currents (up to 1000 A at 10 T). Generally, quantitative relations can be given for the rise in the critical current of Nb3Sn multifilament conductors, observed under the influence of mechanical stresses. Long lengths (km) of these conductors were used to manufacture superconducting solenoids two different ways. These rise to the short sample current, usually without conditioning, and deliver magnetic flux densities up to 14 T with an 8.5 T NbTi background field.

[Landscape planning approaches for biodiversity conservation in agriculture].

PubMed

Liu, Yun-hui; Li, Liang-tao; Yu, Zhen-rong

2008-11-01

Biodiversity conservation in agriculture not only relates to the sustainable development of agriculture, but also is an essential part of species conservation. In recent years, the landscape planning approach for biodiversity was highlighted instead of species-focused approach. In this paper, the landscape factors affecting the biodiversity in agriculture were reviewed, and the possible landscape approaches at three different scales for more efficient conservation of biodiversity in agro-landscape were suggested, including: (1) the increase of the proportion of natural or semi-natural habitats in agriculture, diversification of land use or crop pattern, and protection or construction of corridor at landscape level; (2) the establishment of non-cropping elements such as field margin at between-field level; and (3) the application of reasonable crop density, crop distribution pattern and rotation, and intercrop etc. at within-field level. It was suggested that the relevant policies for natural conservation, land use planning, and ecological compensation should be made to apply the landscape approaches for biodiversity conservation at larger scale.

An analytical framework for estimating aquatic species density from environmental DNA

USGS Publications Warehouse

Chambert, Thierry; Pilliod, David S.; Goldberg, Caren S.; Doi, Hideyuki; Takahara, Teruhiko

2018-01-01

Environmental DNA (eDNA) analysis of water samples is on the brink of becoming a standard monitoring method for aquatic species. This method has improved detection rates over conventional survey methods and thus has demonstrated effectiveness for estimation of site occupancy and species distribution. The frontier of eDNA applications, however, is to infer species density. Building upon previous studies, we present and assess a modeling approach that aims at inferring animal density from eDNA. The modeling combines eDNA and animal count data from a subset of sites to estimate species density (and associated uncertainties) at other sites where only eDNA data are available. As a proof of concept, we first perform a cross-validation study using experimental data on carp in mesocosms. In these data, fish densities are known without error, which allows us to test the performance of the method with known data. We then evaluate the model using field data from a study on a stream salamander species to assess the potential of this method to work in natural settings, where density can never be known with absolute certainty. Two alternative distributions (Normal and Negative Binomial) to model variability in eDNA concentration data are assessed. Assessment based on the proof of concept data (carp) revealed that the Negative Binomial model provided much more accurate estimates than the model based on a Normal distribution, likely because eDNA data tend to be overdispersed. Greater imprecision was found when we applied the method to the field data, but the Negative Binomial model still provided useful density estimates. We call for further model development in this direction, as well as further research targeted at sampling design optimization. It will be important to assess these approaches on a broad range of study systems.

A stochastic-field description of finite-size spiking neural networks

PubMed Central

Longtin, André

2017-01-01

Neural network dynamics are governed by the interaction of spiking neurons. Stochastic aspects of single-neuron dynamics propagate up to the network level and shape the dynamical and informational properties of the population. Mean-field models of population activity disregard the finite-size stochastic fluctuations of network dynamics and thus offer a deterministic description of the system. Here, we derive a stochastic partial differential equation (SPDE) describing the temporal evolution of the finite-size refractory density, which represents the proportion of neurons in a given refractory state at any given time. The population activity—the density of active neurons per unit time—is easily extracted from this refractory density. The SPDE includes finite-size effects through a two-dimensional Gaussian white noise that acts both in time and along the refractory dimension. For an infinite number of neurons the standard mean-field theory is recovered. A discretization of the SPDE along its characteristic curves allows direct simulations of the activity of large but finite spiking networks; this constitutes the main advantage of our approach. Linearizing the SPDE with respect to the deterministic asynchronous state allows the theoretical investigation of finite-size activity fluctuations. In particular, analytical expressions for the power spectrum and autocorrelation of activity fluctuations are obtained. Moreover, our approach can be adapted to incorporate multiple interacting populations and quasi-renewal single-neuron dynamics. PMID:28787447

Review of controlled fusion research using laser heating.

NASA Technical Reports Server (NTRS)

Hertzberg, A.

1973-01-01

Development of methods for generating high laser pulse energy has stimulated research leading to new ideas for practical controlled thermonuclear fusion machines. A review is presented of some important efforts in progress, and two different approaches have been selected as examples for discussion. One involves the concept of very short pulse lasers with power output tailored, in time, to obtain a nearly isentropic compression of a deuterium-tritium pellet to very high densities and temperatures. A second approach utilizing long wavelength, long pulse, efficient gas lasers to heat a column of plasma contained in a solenoidal field is also discussed. The working requirements of the laser and various magnetic field geometries of this approach are described.

Multiscale Characterization of the Probability Density Functions of Velocity and Temperature Increment Fields

NASA Astrophysics Data System (ADS)

DeMarco, Adam Ward

The turbulent motions with the atmospheric boundary layer exist over a wide range of spatial and temporal scales and are very difficult to characterize. Thus, to explore the behavior of such complex flow enviroments, it is customary to examine their properties from a statistical perspective. Utilizing the probability density functions of velocity and temperature increments, deltau and deltaT, respectively, this work investigates their multiscale behavior to uncover the unique traits that have yet to be thoroughly studied. Utilizing diverse datasets, including idealized, wind tunnel experiments, atmospheric turbulence field measurements, multi-year ABL tower observations, and mesoscale models simulations, this study reveals remarkable similiarities (and some differences) between the small and larger scale components of the probability density functions increments fields. This comprehensive analysis also utilizes a set of statistical distributions to showcase their ability to capture features of the velocity and temperature increments' probability density functions (pdfs) across multiscale atmospheric motions. An approach is proposed for estimating their pdfs utilizing the maximum likelihood estimation (MLE) technique, which has never been conducted utilizing atmospheric data. Using this technique, we reveal the ability to estimate higher-order moments accurately with a limited sample size, which has been a persistent concern for atmospheric turbulence research. With the use robust Goodness of Fit (GoF) metrics, we quantitatively reveal the accuracy of the distributions to the diverse dataset. Through this analysis, it is shown that the normal inverse Gaussian (NIG) distribution is a prime candidate to be used as an estimate of the increment pdfs fields. Therefore, using the NIG model and its parameters, we display the variations in the increments over a range of scales revealing some unique scale-dependent qualities under various stability and ow conditions. This novel approach can provide a method of characterizing increment fields with the sole use of only four pdf parameters. Also, we investigate the capability of the current state-of-the-art mesoscale atmospheric models to predict the features and highlight the potential for use for future model development. With the knowledge gained in this study, a number of applications can benefit by using our methodology, including the wind energy and optical wave propagation fields.

Injection-modulated polarity conversion by charge carrier density control via a self-assembled monolayer for all-solution-processed organic field-effect transistors

NASA Astrophysics Data System (ADS)

Roh, Jeongkyun; Lee, Taesoo; Kang, Chan-Mo; Kwak, Jeonghun; Lang, Philippe; Horowitz, Gilles; Kim, Hyeok; Lee, Changhee

2017-04-01

We demonstrated modulation of charge carrier densities in all-solution-processed organic field-effect transistors (OFETs) by modifying the injection properties with self-assembled monolayers (SAMs). The all-solution-processed OFETs based on an n-type polymer with inkjet-printed Ag electrodes were fabricated as a test platform, and the injection properties were modified by the SAMs. Two types of SAMs with different dipole direction, thiophenol (TP) and pentafluorobenzene thiol (PFBT) were employed, modifying the work function of the inkjet-printed Ag (4.9 eV) to 4.66 eV and 5.24 eV with TP and PFBT treatments, respectively. The charge carrier densities were controlled by the SAM treatment in both dominant and non-dominant carrier-channel regimes. This work demonstrates that control of the charge carrier densities can be efficiently achieved by modifying the injection property with SAM treatment; thus, this approach can achieve polarity conversion of the OFETs.

Accurate evaluation of exchange fields in finite element micromagnetic solvers

NASA Astrophysics Data System (ADS)

Chang, R.; Escobar, M. A.; Li, S.; Lubarda, M. V.; Lomakin, V.

2012-04-01

Quadratic basis functions (QBFs) are implemented for solving the Landau-Lifshitz-Gilbert equation via the finite element method. This involves the introduction of a set of special testing functions compatible with the QBFs for evaluating the Laplacian operator. The results by using QBFs are significantly more accurate than those via linear basis functions. QBF approach leads to significantly more accurate results than conventionally used approaches based on linear basis functions. Importantly QBFs allow reducing the error of computing the exchange field by increasing the mesh density for structured and unstructured meshes. Numerical examples demonstrate the feasibility of the method.

Asymptotically inspired moment-closure approximation for adaptive networks

NASA Astrophysics Data System (ADS)

Shkarayev, Maxim

2013-03-01

Dynamics of adaptive social networks, in which nodes and network structure co-evolve, are often described using a mean-field system of equations for the density of node and link types. These equations constitute an open system due to dependence on higher order topological structures. We propose a systematic approach to moment closure approximation based on the analytical description of the system in an asymptotic regime. We apply the proposed approach to two examples of adaptive networks: recruitment to a cause model and adaptive epidemic model. We show a good agreement between the mean-field prediction and simulations of the full network system.

Asymptotically inspired moment-closure approximation for adaptive networks

NASA Astrophysics Data System (ADS)

Shkarayev, Maxim S.; Shaw, Leah B.

2013-11-01

Adaptive social networks, in which nodes and network structure coevolve, are often described using a mean-field system of equations for the density of node and link types. These equations constitute an open system due to dependence on higher-order topological structures. We propose a new approach to moment closure based on the analytical description of the system in an asymptotic regime. We apply the proposed approach to two examples of adaptive networks: recruitment to a cause model and adaptive epidemic model. We show a good agreement between the improved mean-field prediction and simulations of the full network system.

Nuclear test ban treaty verification: Improving test ban monitoring with empirical and model-based signal processing

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

Harris, David B.; Gibbons, Steven J.; Rodgers, Arthur J.

In this approach, small scale-length medium perturbations not modeled in the tomographic inversion might be described as random fields, characterized by particular distribution functions (e.g., normal with specified spatial covariance). Conceivably, random field parameters (scatterer density or scale length) might themselves be the targets of tomographic inversions of the scattered wave field. As a result, such augmented models may provide processing gain through the use of probabilistic signal sub spaces rather than deterministic waveforms.

Nuclear test ban treaty verification: Improving test ban monitoring with empirical and model-based signal processing

DOE PAGES

Harris, David B.; Gibbons, Steven J.; Rodgers, Arthur J.; ...

2012-05-01

In this approach, small scale-length medium perturbations not modeled in the tomographic inversion might be described as random fields, characterized by particular distribution functions (e.g., normal with specified spatial covariance). Conceivably, random field parameters (scatterer density or scale length) might themselves be the targets of tomographic inversions of the scattered wave field. As a result, such augmented models may provide processing gain through the use of probabilistic signal sub spaces rather than deterministic waveforms.

Gauging Through the Crowd: A Crowd-Sourcing Approach to Urban Rainfall Measurement and Storm Water Modeling Implications

NASA Astrophysics Data System (ADS)

Yang, Pan; Ng, Tze Ling

2017-11-01

Accurate rainfall measurement at high spatial and temporal resolutions is critical for the modeling and management of urban storm water. In this study, we conduct computer simulation experiments to test the potential of a crowd-sourcing approach, where smartphones, surveillance cameras, and other devices act as precipitation sensors, as an alternative to the traditional approach of using rain gauges to monitor urban rainfall. The crowd-sourcing approach is promising as it has the potential to provide high-density measurements, albeit with relatively large individual errors. We explore the potential of this approach for urban rainfall monitoring and the subsequent implications for storm water modeling through a series of simulation experiments involving synthetically generated crowd-sourced rainfall data and a storm water model. The results show that even under conservative assumptions, crowd-sourced rainfall data lead to more accurate modeling of storm water flows as compared to rain gauge data. We observe the relative superiority of the crowd-sourcing approach to vary depending on crowd participation rate, measurement accuracy, drainage area, choice of performance statistic, and crowd-sourced observation type. A possible reason for our findings is the differences between the error structures of crowd-sourced and rain gauge rainfall fields resulting from the differences between the errors and densities of the raw measurement data underlying the two field types.

Methanol clusters (CH3OH)n, n = 3-6 in external electric fields: density functional theory approach.

PubMed

Rai, Dhurba; Kulkarni, Anant D; Gejji, Shridhar P; Pathak, Rajeev K

2011-07-14

Structural evolution of cyclic and branched-cyclic methanol clusters containing three to six molecules, under the influence of externally applied uniform static electric field is studied within the density functional theory. Akin to the situation for water clusters, the electric field is seen to stretch the intermolecular hydrogen bonds, and eventually break the H-bonded network at certain characteristic threshold field values of field strength in the range 0.009-0.016 a.u., yielding linear or branched structures with a lower energy. These structural transitions are characterized by an abrupt increase in the electric dipole moment riding over its otherwise steady nonlinear increase with the applied field. The field tends to rupture the H-bonded structure; consequently, the number of hydrogen bonds decreases with increasing field strength. Vibrational spectra analyzed for fields applied perpendicular to the cyclic ring structures bring out the shifts in the OH ring vibrations (blueshift) and the CO stretch vibrations (redshift). For a given field strength, the blueshifts increase with the number of molecules in the ring and are found to be generally larger than those in the corresponding water cluster counterparts.

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

Migunov, V., E-mail: v.migunov@fz-juelich.de; Dunin-Borkowski, R. E.; London, A.

The one-dimensional charge density distribution along an electrically biased Fe atom probe needle is measured using a model-independent approach based on off-axis electron holography in the transmission electron microscope. Both the mean inner potential and the magnetic contribution to the phase shift are subtracted by taking differences between electron-optical phase images recorded with different voltages applied to the needle. The measured one-dimensional charge density distribution along the needle is compared with a similar result obtained using model-based fitting of the phase shift surrounding the needle. On the assumption of cylindrical symmetry, it is then used to infer the three-dimensional electricmore » field and electrostatic potential around the needle with ∼10 nm spatial resolution, without needing to consider either the influence of the perturbed reference wave or the extension of the projected potential outside the field of view of the electron hologram. The present study illustrates how a model-independent approach can be used to measure local variations in charge density in a material using electron holography in the presence of additional contributions to the phase, such as those arising from changes in mean inner potential and specimen thickness.« less

Merging field mapping and modeling to interpret the lithofacies variations from unsteady ash-rich pyroclastic density currents on uneven topography

NASA Astrophysics Data System (ADS)

Doronzo, Domenico; Dellino, Pierfrancesco; Sulpizio, Roberto; Lucchi, Federico

2017-04-01

In order to obtain significant volcanological results from computer simulations of explosive eruptions, one either needs a systematic statistical approach to test a wide range of initial and boundary conditions, or needs using a well-constrained field case study. Here we followed the second approach, using data obtained from field mapping of the Grotta dei Palizzi 2 pyroclastic deposits (Vulcano Island, Italy) as input for numerical modeling. This case study deals with impulsive phreatomagmatic explosions that generated ash-rich pyroclastic density currents, interacting with the high topographic obstacle of the La Fossa Caldera rim. We demonstrate that by merging field data with 3D numerical simulation it is possible to highlight the details of the dynamical current-terrain interaction, and to interpret the lithofacies variations of the associated deposits as a function of topography-induced sedimentation rate. Results suggest that a value of the sedimentation rate lower than 5 kg/m2s at the bed load can still be sheared by the overlying current, producing tractional structures in the deposit. Instead, a sedimentation rate in excess of that threshold can preclude the formation of tractional structures, producing thick massive deposits. We think that the approach used in this study could be applied to other case studies to confirm or refine such threshold value of the sedimentation rate, which is to be considered as an upper value as for the limitations of the numerical model.

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

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

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe

2016-07-28

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set producesmore » <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.« less

Scanning gate microscopy of quantum rings: effects of an external magnetic field and of charged defects.

PubMed

Pala, M G; Baltazar, S; Martins, F; Hackens, B; Sellier, H; Ouisse, T; Bayot, V; Huant, S

2009-07-01

We study scanning gate microscopy (SGM) in open quantum rings obtained from buried semiconductor InGaAs/InAlAs heterostructures. By performing a theoretical analysis based on the Keldysh-Green function approach we interpret the radial fringes observed in experiments as the effect of randomly distributed charged defects. We associate SGM conductance images with the local density of states (LDOS) of the system. We show that such an association cannot be made with the current density distribution. By varying an external magnetic field we are able to reproduce recursive quasi-classical orbits in LDOS and conductance images, which bear the same periodicity as the Aharonov-Bohm effect.

A force field for dynamic Cu-BTC metal-organic framework.

PubMed

Zhao, Lei; Yang, Qingyuan; Ma, Qintian; Zhong, Chongli; Mi, Jianguo; Liu, Dahuan

2011-02-01

A new force field that can describe the flexibility of Cu-BTC metal-organic framework (MOF) was developed in this work. Part of the parameters were obtained using density functional theory calculations, and the others were taken from other force fields. The new force field could reproduce well the experimental crystal structure, negative thermal expansion, vibrational properties as well as adsorption behavior in Cu-BTC. In addition, the bulk modulus of Cu-BTC was predicted using the new force field. We believe the new force field is useful in understanding the structure-property relationships for MOFs, and the approach can be extended to other MOFs.

High-field instability of a field-induced triplon Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Rakhimov, Abdulla; Sherman, E. Ya.; Kim, Chul Koo

2010-01-01

We study properties of magnetic field-induced Bose-Einstein condensate of triplons as a function of temperature and the field within the Hartree-Fock-Bogoliubov approach including the anomalous density. We show that the magnetization is continuous across the transition, in agreement with the experiment. In sufficiently strong fields the condensate becomes unstable due to triplon-triplon repulsion. As a result, the system is characterized by two critical magnetic fields: one producing the condensate and the other destroying it. We show that nonparabolic triplon dispersion arising due to the gapped bare spectrum and the crystal structure has a strong influence on the phase diagram.

High-resolution Mapping of Forest Carbon Stocks in the Colombian Amazon

NASA Astrophysics Data System (ADS)

Asner, G. P.; Clark, J. K.; Mascaro, J.; Galindo García, G. A.; Chadwick, K. D.; Navarrete Encinales, D. A.; Paez-Acosta, G.; Cabrera Montenegro, E.; Kennedy-Bowdoin, T.; Duque, Á.; Balaji, A.; von Hildebrand, P.; Maatoug, L.; Bernal, J. F. Phillips; Knapp, D. E.; García Dávila, M. C.; Jacobson, J.; Ordóñez, M. F.

2012-03-01

High-resolution mapping of tropical forest carbon stocks can assist forest management and improve implementation of large-scale carbon retention and enhancement programs. Previous high-resolution approaches have relied on field plot and/or Light Detection and Ranging (LiDAR) samples of aboveground carbon density, which are typically upscaled to larger geographic areas using stratification maps. Such efforts often rely on detailed vegetation maps to stratify the region for sampling, but existing tropical forest maps are often too coarse and field plots too sparse for high resolution carbon assessments. We developed a top-down approach for high-resolution carbon mapping in a 16.5 million ha region (>40 %) of the Colombian Amazon - a remote landscape seldom documented. We report on three advances for large-scale carbon mapping: (i) employing a universal approach to airborne LiDAR-calibration with limited field data; (ii) quantifying environmental controls over carbon densities; and (iii) developing stratification- and regression-based approaches for scaling up to regions outside of LiDAR coverage. We found that carbon stocks are predicted by a combination of satellite-derived elevation, fractional canopy cover and terrain ruggedness, allowing upscaling of the LiDAR samples to the full 16.5 million ha region. LiDAR-derived carbon mapping samples had 14.6 % uncertainty at 1 ha resolution, and regional maps based on stratification and regression approaches had 25.6 % and 29.6 % uncertainty, respectively, in any given hectare. High-resolution approaches with reported local-scale uncertainties will provide the most confidence for monitoring changes in tropical forest carbon stocks. Improved confidence will allow resource managers and decision-makers to more rapidly and effectively implement actions that better conserve and utilize forests in tropical regions.

Exact solutions to Brans-Dicke cosmologies in flat Friedmann universes.

NASA Technical Reports Server (NTRS)

Morganstern, R. E.

1971-01-01

The Brans-Dicke cosmological equations for flat Friedmann-type expanding universes are solved parametrically for time, density, expansion parameter, and scalar field. These results reduce to a previously obtained exact solution to the radiation cosmology. Although the scalar field may be undetectable at the present epoch, it is felt that, if it exists, it must play an important role as one approaches the initial singularity of the cosmology.

Response of space shuttle insulation panels to acoustic noise pressure

NASA Technical Reports Server (NTRS)

Vaicaitis, R.

1976-01-01

The response of reusable space shuttle insulation panels to random acoustic pressure fields are studied. The basic analytical approach in formulating the governing equations of motion uses a Rayleigh-Ritz technique. The input pressure field is modeled as a stationary Gaussian random process for which the cross-spectral density function is known empirically from experimental measurements. The response calculations are performed in both frequency and time domain.

Coupling continuum dislocation transport with crystal plasticity for application to shock loading conditions

DOE PAGES

Luscher, Darby Jon; Mayeur, Jason Rhea; Mourad, Hashem Mohamed; ...

2015-08-05

Here, we have developed a multi-physics modeling approach that couples continuum dislocation transport, nonlinear thermoelasticity, crystal plasticity, and consistent internal stress and deformation fields to simulate the single-crystal response of materials under extreme dynamic conditions. Dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. Nonlinear thermoelasticity provides a thermodynamically consistent equation of state to relate stress (including pressure), temperature, energy densities, and dissipation. Crystal plasticity is coupled to dislocation transport via Orowan's expression where the constitutive description makes use of recent advances in dislocation velocity theories applicable under extreme loading conditions.more » The configuration of geometrically necessary dislocation density gives rise to an internal stress field that can either inhibit or accentuate the flow of dislocations. An internal strain field associated with the internal stress field contributes to the kinematic decomposition of the overall deformation. The paper describes each theoretical component of the framework, key aspects of the constitutive theory, and some details of a one-dimensional implementation. Results from single-crystal copper plate impact simulations are discussed in order to highlight the role of dislocation transport and pile-up in shock loading regimes. The main conclusions of the paper reinforce the utility of the modeling approach to shock problems.« less

Dynamics of entanglement in expanding quantum fields

NASA Astrophysics Data System (ADS)

Berges, Jürgen; Floerchinger, Stefan; Venugopalan, Raju

2018-04-01

We develop a functional real-time approach to computing the entanglement between spatial regions for Gaussian states in quantum field theory. The entanglement entropy is characterized in terms of local correlation functions on space-like Cauchy hypersurfaces. The framework is applied to explore an expanding light cone geometry in the particular case of the Schwinger model for quantum electrodynamics in 1+1 space-time dimensions. We observe that the entanglement entropy becomes extensive in rapidity at early times and that the corresponding local reduced density matrix is a thermal density matrix for excitations around a coherent field with a time dependent temperature. Since the Schwinger model successfully describes many features of multiparticle production in e + e - collisions, our results provide an attractive explanation in this framework for the apparent thermal nature of multiparticle production even in the absence of significant final state scattering.

Stern-Gerlach dynamics with quantum propagators

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

Hsu, Bailey C.; Berrondo, Manuel; Van Huele, Jean-Francois S.

2011-01-15

We study the quantum dynamics of a nonrelativistic neutral particle with spin in inhomogeneous external magnetic fields. We first consider fields with one-dimensional inhomogeneities, both unphysical and physical, and construct the corresponding analytic propagators. We then consider fields with two-dimensional inhomogeneities and develop an appropriate numerical propagation method. We propagate initial states exhibiting different degrees of space localization and various initial spin configurations, including both pure and mixed spin states. We study the evolution of their spin densities and identify characteristic features of spin density dynamics, such as the spatial separation of spin components, and spin localization or accumulation. Wemore » compare our approach and our results with the coverage of the Stern-Gerlach effect in the literature, and we focus on nonstandard Stern-Gerlach outcomes, such as radial separation, spin focusing, spin oscillation, and spin flipping.« less

Atomic-Scale Lightning Rod Effect in Plasmonic Picocavities: A Classical View to a Quantum Effect.

PubMed

Urbieta, Mattin; Barbry, Marc; Zhang, Yao; Koval, Peter; Sánchez-Portal, Daniel; Zabala, Nerea; Aizpurua, Javier

2018-01-23

Plasmonic gaps are known to produce nanoscale localization and enhancement of optical fields, providing small effective mode volumes of about a few hundred nm 3 . Atomistic quantum calculations based on time-dependent density functional theory reveal the effect of subnanometric localization of electromagnetic fields due to the presence of atomic-scale features at the interfaces of plasmonic gaps. Using a classical model, we explain this as a nonresonant lightning rod effect at the atomic scale that produces an extra enhancement over that of the plasmonic background. The near-field distribution of atomic-scale hot spots around atomic features is robust against dynamical screening and spill-out effects and follows the potential landscape determined by the electron density around the atomic sites. A detailed comparison of the field distribution around atomic hot spots from full quantum atomistic calculations and from the local classical approach considering the geometrical profile of the atoms' electronic density validates the use of a classical framework to determine the effective mode volume in these extreme subnanometric optical cavities. This finding is of practical importance for the community of surface-enhanced molecular spectroscopy and quantum nanophotonics, as it provides an adequate description of the local electromagnetic fields around atomic-scale features with use of simplified classical methods.

On the Geometrical Optics Approach in the Theory of Freely-Localized Microwave Gas Breakdown

NASA Astrophysics Data System (ADS)

Shapiro, Michael; Schaub, Samuel; Hummelt, Jason; Temkin, Richard; Semenov, Vladimir

2015-11-01

Large filamentary arrays of high pressure gas microwave breakdown have been experimentally studied at MIT using a 110 GHz, 1.5 MW pulsed gyrotron. The experiments have been modeled by other groups using numerical codes. The plasma density distribution in the filaments can be as well analytically calculated using the geometrical optics approach neglecting plasma diffusion. The field outside the filament is a solution of an inverse electromagnetic problem. The solutions are found for the cylindrical and spherical filaments and for the multi-layered planar filaments with a finite plasma density at the boundaries. We present new results of this theory showing a variety of filaments with complex shapes. The solutions for plasma density distribution are found with a zero plasma density at the boundary of the filament. Therefore, to solve the inverse problem within the geometrical optics approximation, it can be assumed that there is no reflection from the filament. The results of this research are useful for modeling future MIT experiments.

Unexpected storm-time nightside plasmaspheric density enhancement at low L shell

NASA Astrophysics Data System (ADS)

Chu, X.; Bortnik, J.; Denton, R. E.; Yue, C.

2017-12-01

We have developed a three-dimensional dynamic electron density (DEN3D) model in the inner magnetosphere using a neural network approach. The DEN3D model can provide spatiotemporal distribution of the electron density at any location and time that spacecraft observations are not available. Given DEN3D's good performance in predicting the structure and dynamic evolution of the plasma density, the salient features of the DEN3D model can be used to gain further insight into the physics. For instance, the DEN3D models can be used to find unusual phenomena that are difficult to detect in observations or simulations. We report, for the first time, an unexpected plasmaspheric density increase at low L shell regions on the nightside during the main phase of a moderate storm during 12-16 October 2004, as opposed to the expected density decrease due to storm-time plasmaspheric erosion. The unexpected density increase is first discovered in the modeled electron density distribution using the DEN3D model, and then validated using in-situ density measurements obtained from the IMAGE satellite. The density increase was likely caused by increased earthward transverse field plasma transport due to enhanced nightside ExB drift, which coincided with enhanced solar wind electric field and substorm activity. This is consistent with the results of physics-based simulation SAMI3 model which show earthward enhanced plasma transport and electron density increase at low L shells during storm main phase.

Effective suppression of efficiency droop in GaN-based light-emitting diodes: role of significant reduction of carrier density and built-in field.

PubMed

Yoo, Yang-Seok; Na, Jong-Ho; Son, Sung Jin; Cho, Yong-Hoon

2016-10-19

A critical issue in GaN-based high power light-emitting diodes (LEDs) is how to suppress the efficiency droop problem occurred at high current injection while improving overall quantum efficiency, especially in conventional c-plane InGaN/GaN quantum well (QW), without using complicated bandgap engineering or unconventional materials and structures. Although increasing thickness of each QW may decrease carrier density in QWs, formation of additional strain and defects as well as increased built-in field effect due to enlarged QW thickness are unavoidable. Here, we propose a facile and effective method for not only reducing efficiency droop but also improving quantum efficiency by utilizing c-plane InGaN/GaN QWs having thinner barriers and increased QW number while keeping the same single well thickness and total active layer thickness. As the barrier thickness decreases and the QW number increases, both internal electric field and carrier density within QWs are simultaneously reduced without degradation of material quality. Furthermore, we found overall improved efficiency and reduced efficiency droop, which was attributed to the decrease of the built-in field and to less influence by non-radiative recombination processes at high carrier density. This simple and effective approach can be extended further for high power ultraviolet, green, and red LEDs.

Effective suppression of efficiency droop in GaN-based light-emitting diodes: role of significant reduction of carrier density and built-in field

NASA Astrophysics Data System (ADS)

Yoo, Yang-Seok; Na, Jong-Ho; Son, Sung Jin; Cho, Yong-Hoon

2016-10-01

A critical issue in GaN-based high power light-emitting diodes (LEDs) is how to suppress the efficiency droop problem occurred at high current injection while improving overall quantum efficiency, especially in conventional c-plane InGaN/GaN quantum well (QW), without using complicated bandgap engineering or unconventional materials and structures. Although increasing thickness of each QW may decrease carrier density in QWs, formation of additional strain and defects as well as increased built-in field effect due to enlarged QW thickness are unavoidable. Here, we propose a facile and effective method for not only reducing efficiency droop but also improving quantum efficiency by utilizing c-plane InGaN/GaN QWs having thinner barriers and increased QW number while keeping the same single well thickness and total active layer thickness. As the barrier thickness decreases and the QW number increases, both internal electric field and carrier density within QWs are simultaneously reduced without degradation of material quality. Furthermore, we found overall improved efficiency and reduced efficiency droop, which was attributed to the decrease of the built-in field and to less influence by non-radiative recombination processes at high carrier density. This simple and effective approach can be extended further for high power ultraviolet, green, and red LEDs.

Random function representation of stationary stochastic vector processes for probability density evolution analysis of wind-induced structures

NASA Astrophysics Data System (ADS)

Liu, Zhangjun; Liu, Zenghui

2018-06-01

This paper develops a hybrid approach of spectral representation and random function for simulating stationary stochastic vector processes. In the proposed approach, the high-dimensional random variables, included in the original spectral representation (OSR) formula, could be effectively reduced to only two elementary random variables by introducing the random functions that serve as random constraints. Based on this, a satisfactory simulation accuracy can be guaranteed by selecting a small representative point set of the elementary random variables. The probability information of the stochastic excitations can be fully emerged through just several hundred of sample functions generated by the proposed approach. Therefore, combined with the probability density evolution method (PDEM), it could be able to implement dynamic response analysis and reliability assessment of engineering structures. For illustrative purposes, a stochastic turbulence wind velocity field acting on a frame-shear-wall structure is simulated by constructing three types of random functions to demonstrate the accuracy and efficiency of the proposed approach. Careful and in-depth studies concerning the probability density evolution analysis of the wind-induced structure have been conducted so as to better illustrate the application prospects of the proposed approach. Numerical examples also show that the proposed approach possesses a good robustness.

A kinetic approach to magnetospheric modeling

NASA Technical Reports Server (NTRS)

Whipple, E. C., Jr.

1979-01-01

The earth's magnetosphere is caused by the interaction between the flowing solar wind and the earth's magnetic dipole, with the distorted magnetic field in the outer parts of the magnetosphere due to the current systems resulting from this interaction. It is surprising that even the conceptually simple problem of the collisionless interaction of a flowing plasma with a dipole magnetic field has not been solved. A kinetic approach is essential if one is to take into account the dispersion of particles with different energies and pitch angles and the fact that particles on different trajectories have different histories and may come from different sources. Solving the interaction problem involves finding the various types of possible trajectories, populating them with particles appropriately, and then treating the electric and magnetic fields self-consistently with the resulting particle densities and currents. This approach is illustrated by formulating a procedure for solving the collisionless interaction problem on open field lines in the case of a slowly flowing magnetized plasma interacting with a magnetic dipole.

Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation

NASA Astrophysics Data System (ADS)

Sanyal, Tanmoy; Shell, M. Scott

2016-07-01

Bottom-up multiscale techniques are frequently used to develop coarse-grained (CG) models for simulations at extended length and time scales but are often limited by a compromise between computational efficiency and accuracy. The conventional approach to CG nonbonded interactions uses pair potentials which, while computationally efficient, can neglect the inherently multibody contributions of the local environment of a site to its energy, due to degrees of freedom that were coarse-grained out. This effect often causes the CG potential to depend strongly on the overall system density, composition, or other properties, which limits its transferability to states other than the one at which it was parameterized. Here, we propose to incorporate multibody effects into CG potentials through additional nonbonded terms, beyond pair interactions, that depend in a mean-field manner on local densities of different atomic species. This approach is analogous to embedded atom and bond-order models that seek to capture multibody electronic effects in metallic systems. We show that the relative entropy coarse-graining framework offers a systematic route to parameterizing such local density potentials. We then characterize this approach in the development of implicit solvation strategies for interactions between model hydrophobes in an aqueous environment.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

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

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

Statistical field estimators for multiscale simulations.

PubMed

Eapen, Jacob; Li, Ju; Yip, Sidney

2005-11-01

We present a systematic approach for generating smooth and accurate fields from particle simulation data using the notions of statistical inference. As an extension to a parametric representation based on the maximum likelihood technique previously developed for velocity and temperature fields, a nonparametric estimator based on the principle of maximum entropy is proposed for particle density and stress fields. Both estimators are applied to represent molecular dynamics data on shear-driven flow in an enclosure which exhibits a high degree of nonlinear characteristics. We show that the present density estimator is a significant improvement over ad hoc bin averaging and is also free of systematic boundary artifacts that appear in the method of smoothing kernel estimates. Similarly, the velocity fields generated by the maximum likelihood estimator do not show any edge effects that can be erroneously interpreted as slip at the wall. For low Reynolds numbers, the velocity fields and streamlines generated by the present estimator are benchmarked against Newtonian continuum calculations. For shear velocities that are a significant fraction of the thermal speed, we observe a form of shear localization that is induced by the confining boundary.

Nonequilibrium Kondo effect in a magnetic field: auxiliary master equation approach

NASA Astrophysics Data System (ADS)

Fugger, Delia M.; Dorda, Antonius; Schwarz, Frauke; von Delft, Jan; Arrigoni, Enrico

2018-01-01

We study the single-impurity Anderson model out of equilibrium under the influence of a bias voltage ϕ and a magnetic field B. We investigate the interplay between the shift ({ω }B) of the Kondo peak in the spin-resolved density of states (DOS) and the one ({φ }B) of the conductance anomaly. In agreement with experiments and previous theoretical calculations we find that, while the latter displays a rather linear behavior with an almost constant slope as a function of B down to the Kondo scale, the DOS shift first features a slower increase reaching the same behavior as {φ }B only for | g| {μ }BB\\gg {k}B{T}K. Our auxiliary master equation approach yields highly accurate nonequilibrium results for the DOS and for the conductance all the way from within the Kondo up to the charge fluctuation regime, showing excellent agreement with a recently introduced scheme based on a combination of numerical renormalization group with time-dependent density matrix renormalization group.

Measurement of neoclassically predicted edge current density at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Dunne, M. G.; McCarthy, P. J.; Wolfrum, E.; Fischer, R.; Giannone, L.; Burckhart, A.; the ASDEX Upgrade Team

2012-12-01

Experimental confirmation of neoclassically predicted edge current density in an ELMy H-mode plasma is presented. Current density analysis using the CLISTE equilibrium code is outlined and the rationale for accuracy of the reconstructions is explained. Sample profiles and time traces from analysis of data at ASDEX Upgrade are presented. A high time resolution is possible due to the use of an ELM-synchronization technique. Additionally, the flux-surface-averaged current density is calculated using a neoclassical approach. Results from these two separate methods are then compared and are found to validate the theoretical formula. Finally, several discharges are compared as part of a fuelling study, showing that the size and width of the edge current density peak at the low-field side can be explained by the electron density and temperature drives and their respective collisionality modifications.

A Time-dependent Heliospheric Model Driven by Empirical Boundary Conditions

NASA Astrophysics Data System (ADS)

Kim, T. K.; Arge, C. N.; Pogorelov, N. V.

2017-12-01

Consisting of charged particles originating from the Sun, the solar wind carries the Sun's energy and magnetic field outward through interplanetary space. The solar wind is the predominant source of space weather events, and modeling the solar wind propagation to Earth is a critical component of space weather research. Solar wind models are typically separated into coronal and heliospheric parts to account for the different physical processes and scales characterizing each region. Coronal models are often coupled with heliospheric models to propagate the solar wind out to Earth's orbit and beyond. The Wang-Sheeley-Arge (WSA) model is a semi-empirical coronal model consisting of a potential field source surface model and a current sheet model that takes synoptic magnetograms as input to estimate the magnetic field and solar wind speed at any distance above the coronal region. The current version of the WSA model takes the Air Force Data Assimilative Photospheric Flux Transport (ADAPT) model as input to provide improved time-varying solutions for the ambient solar wind structure. When heliospheric MHD models are coupled with the WSA model, density and temperature at the inner boundary are treated as free parameters that are tuned to optimal values. For example, the WSA-ENLIL model prescribes density and temperature assuming momentum flux and thermal pressure balance across the inner boundary of the ENLIL heliospheric MHD model. We consider an alternative approach of prescribing density and temperature using empirical correlations derived from Ulysses and OMNI data. We use our own modeling software (Multi-scale Fluid-kinetic Simulation Suite) to drive a heliospheric MHD model with ADAPT-WSA input. The modeling results using the two different approaches of density and temperature prescription suggest that the use of empirical correlations may be a more straightforward, consistent method.

Miniaturized magnet-less RF electron trap. II. Experimental verification

DOE PAGES

Deng, Shiyang; Green, Scott R.; Markosyan, Aram H.; ...

2017-06-15

Atomic microsystems have the potential of providing extremely accurate measurements of timing and acceleration. But, atomic microsystems require active maintenance of ultrahigh vacuum in order to have reasonable operating lifetimes and are particularly sensitive to magnetic fields that are used to trap electrons in traditional sputter ion pumps. Our paper presents an approach to trapping electrons without the use of magnetic fields, using radio frequency (RF) fields established between two perforated electrodes. The challenges associated with this magnet-less approach, as well as the miniaturization of the structure, are addressed. These include, for example, the transfer of large voltage (100–200 V)more » RF power to capacitive loads presented by the structure. The electron trapping module (ETM) described here uses eight electrode elements to confine and measure electrons injected by an electron beam, within an active trap volume of 0.7 cm 3. The operating RF frequency is 143.6 MHz, which is the measured series resonant frequency between the two RF electrodes. It was found experimentally that the steady state electrode potentials on electrodes near the trap became more negative after applying a range of RF power levels (up to 0.15 W through the ETM), indicating electron densities of ≈3 × 10 5 cm -3 near the walls of the trap. The observed results align well with predicted electron densities from analytical and numerical models. The peak electron density within the trap is estimated as ~1000 times the electron density in the electron beam as it exits the electron gun. Finally, this successful demonstration of the RF electron trapping concept addresses critical challenges in the development of miniaturized magnet-less ion pumps.« less

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

Deng, Shiyang; Green, Scott R.; Markosyan, Aram H.

Atomic microsystems have the potential of providing extremely accurate measurements of timing and acceleration. But, atomic microsystems require active maintenance of ultrahigh vacuum in order to have reasonable operating lifetimes and are particularly sensitive to magnetic fields that are used to trap electrons in traditional sputter ion pumps. Our paper presents an approach to trapping electrons without the use of magnetic fields, using radio frequency (RF) fields established between two perforated electrodes. The challenges associated with this magnet-less approach, as well as the miniaturization of the structure, are addressed. These include, for example, the transfer of large voltage (100–200 V)more » RF power to capacitive loads presented by the structure. The electron trapping module (ETM) described here uses eight electrode elements to confine and measure electrons injected by an electron beam, within an active trap volume of 0.7 cm 3. The operating RF frequency is 143.6 MHz, which is the measured series resonant frequency between the two RF electrodes. It was found experimentally that the steady state electrode potentials on electrodes near the trap became more negative after applying a range of RF power levels (up to 0.15 W through the ETM), indicating electron densities of ≈3 × 10 5 cm -3 near the walls of the trap. The observed results align well with predicted electron densities from analytical and numerical models. The peak electron density within the trap is estimated as ~1000 times the electron density in the electron beam as it exits the electron gun. Finally, this successful demonstration of the RF electron trapping concept addresses critical challenges in the development of miniaturized magnet-less ion pumps.« less

An empirical probability model of detecting species at low densities.

PubMed

Delaney, David G; Leung, Brian

2010-06-01

False negatives, not detecting things that are actually present, are an important but understudied problem. False negatives are the result of our inability to perfectly detect species, especially those at low density such as endangered species or newly arriving introduced species. They reduce our ability to interpret presence-absence survey data and make sound management decisions (e.g., rapid response). To reduce the probability of false negatives, we need to compare the efficacy and sensitivity of different sampling approaches and quantify an unbiased estimate of the probability of detection. We conducted field experiments in the intertidal zone of New England and New York to test the sensitivity of two sampling approaches (quadrat vs. total area search, TAS), given different target characteristics (mobile vs. sessile). Using logistic regression we built detection curves for each sampling approach that related the sampling intensity and the density of targets to the probability of detection. The TAS approach reduced the probability of false negatives and detected targets faster than the quadrat approach. Mobility of targets increased the time to detection but did not affect detection success. Finally, we interpreted two years of presence-absence data on the distribution of the Asian shore crab (Hemigrapsus sanguineus) in New England and New York, using our probability model for false negatives. The type of experimental approach in this paper can help to reduce false negatives and increase our ability to detect species at low densities by refining sampling approaches, which can guide conservation strategies and management decisions in various areas of ecology such as conservation biology and invasion ecology.

GNSS-ISR data fusion: General framework with application to the high-latitude ionosphere

NASA Astrophysics Data System (ADS)

Semeter, Joshua; Hirsch, Michael; Lind, Frank; Coster, Anthea; Erickson, Philip; Pankratius, Victor

2016-03-01

A mathematical framework is presented for the fusion of electron density measured by incoherent scatter radar (ISR) and total electron content (TEC) measured using global navigation satellite systems (GNSS). Both measurements are treated as projections of an unknown density field (for GNSS-TEC the projection is tomographic; for ISR the projection is a weighted average over a local spatial region) and discrete inverse theory is applied to obtain a higher fidelity representation of the field than could be obtained from either modality individually. The specific implementation explored herein uses the interpolated ISR density field as initial guess to the combined inverse problem, which is subsequently solved using maximum entropy regularization. Simulations involving a dense meridional network of GNSS receivers near the Poker Flat ISR demonstrate the potential of this approach to resolve sub-beam structure in ISR measurements. Several future directions are outlined, including (1) data fusion using lower level (lag product) ISR data, (2) consideration of the different temporal sampling rates, (3) application of physics-based regularization, (4) consideration of nonoptimal observing geometries, and (5) use of an ISR simulation framework for optimal experiment design.

Many-Body Theory of Pyrochlore Iridates and Related Materials

NASA Astrophysics Data System (ADS)

Wang, Runzhi

In this thesis we focus on two problems. First we propose a numerical method for generating optimized Wannier functions with desired properties. Second we perform the state of the art density functional plus dynamical mean-field calculations in pyrochlore iridates, to investigate the physics induced by the cooperation of spin-orbit coupling and electron correlation. We begin with the introduction for maximally localized Wannier functions and other related extensions. Then we describe the current research in the field of spin-orbit coupling and its interplay with correlation effects, followed by a brief introduction of the `hot' materials of iridates. Before the end of the introduction, we discuss the numerical methods employed in our work, including the density functional theory; dynamical mean-field theory and its combination with the exact diagonalization impurity solver. Then we propose our approach for constructing an optimized set of Wannier functions, which is a generalization of the functionality of the classic maximal localization method put forward by Marzari and Vanderbilt. Our work is motivated by the requirement of the effective description of the local subspace of the Hamiltonian by the beyond density functional theory methods. In extensions of density functional theory such as dynamical mean-field theory, one may want highly accurate description of particular local orbitals, including correct centers and symmetries; while the basis for the remaining degrees of freedom is unimportant. Therefore, we develop the selectively localized Wannier function approach which allows for a greater localization in the selected subset of Wannier functions and at the same time allows us to fix the centers and ensure the point symmetries. Applications in real materials are presented to demonstrate the power of our approach. Next we move to the investigation of pyrochlore iridates, focussing on the metal-insulator transition and material dependence in these compounds. We perform combined density functional plus dynamical mean-field calculations in Lu2Ir2O7, Y2Ir2O 7, Eu2Ir2O7, with spin-orbit coupling included and both single-site and cluster approximations appiled. A broad range of Weyl metal is predicted as the intervening phase in the metal-insulator transition. By comparing to experiments, we find that the single-site approximation fails to predict the gap values and substantial difference between the Y and Eu-compound, demonstrating the inadequacy of this approximation and indicating the key role played by the intersite effects. Finally, we provide a more accurate description of the vicinity of the metal-insulator and topological transitions implied by density functional plus cluster dynamical mean-field calculations of pyrochlore iridates. We find definitive evidence of the Weyl semimetal phase, the electronic structure of which can be approximately described as ``Weyl rings" with an extremely flat dispersion of one of the Weyl bands. This Weyl semimetal phase is further investigated by the k • p analysis fitting to the numerical results. We find that this unusual structure leads to interesting behavior in the optical conductivity including a Hall effect in the interband component, and to an enhanced susceptibility.

Electron Densities Near Io from Galileo Plasma Wave Observations

NASA Technical Reports Server (NTRS)

Gurnett, D. A.; Persoon, A. M.; Kurth, W. S.; Roux, A.; Bolton, S. J.

2001-01-01

This paper presents an overview of electron densities obtained near Io from the Galileo plasma wave instrument during the first four flybys of Io. These flybys were Io, which was a downstream wake pass that occurred on December 7, 1995; I24, which was an upstream pass that occurred on October 11, 1999; I25, which was a south polar pass that occurred on November 26, 1999; and I27, which was an upstream pass that occurred on February 22, 2000. Two methods were used to measure the electron density. The first was based on the frequency of upper hybrid resonance emissions, and the second was based on the low-frequency cutoff of electromagnetic radiation at the electron plasma frequency. For three of the flybys, Io, I25, and I27, large density enhancements were observed near the closest approach to Io. The peak electron densities ranged from 2.1 to 6.8 x 10(exp 4) per cubic centimeters. These densities are consistent with previous radio occultation measurements of Io's ionosphere. No density enhancement was observed during the I24 flyby, most likely because the spacecraft trajectory passed too far upstream to penetrate Io's ionosphere. During two of the flybys, I25 and I27, abrupt step-like changes were observed at the outer boundaries of the region of enhanced electron density. Comparisons with magnetic field models and energetic particle measurements show that the abrupt density steps occur as the spacecraft penetrated the boundary of the Io flux tube, with the region of high plasma density on the inside of the flux tube. Most likely the enhanced electron density within the Io flux tube is associated with magnetic field lines that are frozen to Io by the high conductivity of Io's atmosphere, thereby enhancing the escape of plasma along the magnetic field lines that pass through Io's ionosphere.

Plasma-based wakefield accelerators as sources of axion-like particles

NASA Astrophysics Data System (ADS)

Burton, David A.; Noble, Adam

2018-03-01

We estimate the average flux density of minimally-coupled axion-like particles (ALPs) generated by a laser-driven plasma wakefield propagating along a constant strong magnetic field. Our calculations suggest that a terrestrial source based on this approach could generate a pulse of ALPs whose flux density is comparable to that of solar ALPs at Earth. This mechanism is optimal for ALPs with mass in the range of interest of contemporary experiments designed to detect dark matter using microwave cavities.

Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Schwörer, Magnus; Breitenfeld, Benedikt; Tröster, Philipp; Bauer, Sebastian; Lorenzen, Konstantin; Tavan, Paul; Mathias, Gerald

2013-06-01

Hybrid molecular dynamics (MD) simulations, in which the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 103-105 molecules, pose a challenge. A corresponding computational approach should guarantee energy conservation, exclude artificial distortions of the electron density at the interface between the DFT and PMM fragments, and should treat the long-range electrostatic interactions within the hybrid simulation system in a linearly scaling fashion. Here we describe a corresponding Hamiltonian DFT/(P)MM implementation, which accounts for inducible atomic dipoles of a PMM environment in a joint DFT/PMM self-consistency iteration. The long-range parts of the electrostatics are treated by hierarchically nested fast multipole expansions up to a maximum distance dictated by the minimum image convention of toroidal boundary conditions and, beyond that distance, by a reaction field approach such that the computation scales linearly with the number of PMM atoms. Short-range over-polarization artifacts are excluded by using Gaussian inducible dipoles throughout the system and Gaussian partial charges in the PMM region close to the DFT fragment. The Hamiltonian character, the stability, and efficiency of the implementation are investigated by hybrid DFT/PMM-MD simulations treating one molecule of the water dimer and of bulk water by DFT and the respective remainder by PMM.

Possibilities for Estimating Horizontal Electrical Currents in Active Regions on the Sun

NASA Astrophysics Data System (ADS)

Fursyak, Yu. A.; Abramenko, V. I.

2017-12-01

Part of the "free" magnetic energy associated with electrical current systems in the active region (AR) is released during solar flares. This proposition is widely accepted and it has stimulated interest in detecting electrical currents in active regions. The vertical component of an electric current in the photosphere can be found by observing the transverse magnetic field. At present, however, there are no direct methods for calculating transverse electric currents based on these observations. These calculations require information on the field vector measured simultaneously at several levels in the photosphere, which has not yet been done with solar instrumentation. In this paper we examine an approach to calculating the structure of the square of the density of a transverse electrical current based on a magnetogram of the vertical component of the magnetic field in the AR. Data obtained with the Helioseismic and Magnetic Imager (HMI) on board the Solar Dynamic Observatory (SDO) for the AR of NOAA AR 11283 are used. It is shown that (1) the observed variations in the magnetic field of a sunspot and the proposed estimate of the density of an annular horizontal current around the spot are consistent with Faraday's law and (2) the resulting estimates of the magnitude of the square of the density of the horizontal current {j}_{\\perp}^2 = (0.002- 0.004) A2/m4 are consistent with previously obtained values of the density of a vertical current in the photosphere. Thus, the proposed estimate is physically significant and this method can be used to estimate the density and structure of transverse electrical currents in the photosphere.

Crowd density estimation based on convolutional neural networks with mixed pooling

NASA Astrophysics Data System (ADS)

Zhang, Li; Zheng, Hong; Zhang, Ying; Zhang, Dongming

2017-09-01

Crowd density estimation is an important topic in the fields of machine learning and video surveillance. Existing methods do not provide satisfactory classification accuracy; moreover, they have difficulty in adapting to complex scenes. Therefore, we propose a method based on convolutional neural networks (CNNs). The proposed method improves performance of crowd density estimation in two key ways. First, we propose a feature pooling method named mixed pooling to regularize the CNNs. It replaces deterministic pooling operations with a parameter that, by studying the algorithm, could combine the conventional max pooling with average pooling methods. Second, we present a classification strategy, in which an image is divided into two cells and respectively categorized. The proposed approach was evaluated on three datasets: two ground truth image sequences and the University of California, San Diego, anomaly detection dataset. The results demonstrate that the proposed approach performs more effectively and easily than other 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

Novel Approach to Evaluation of Charging on Semiconductor Surface by Noncontact, Electrode-Free Capacitance/Voltage Measurement

NASA Astrophysics Data System (ADS)

Hirae, Sadao; Kohno, Motohiro; Okada, Hiroshi; Matsubara, Hideaki; Nakatani, Ikuyoshi; Kusuda, Tatsufumi; Sakai, Takamasa

1994-04-01

This paper describes a novel approach to the quantitative characterization of semiconductor surface charging caused by plasma exposures and ion implantations. The problems in conventional evaluation of charging are also discussed. Following the discussions above, the necessity of unified criteria is suggested for efficient development of systems or processes without charging damage. Hence, the charging saturation voltage between a top oxide surface and substrate, V s, and the charging density per unit area per second, ρ0, should be taken as criteria of charging behavior, which effectively represent the charging characteristics of both processes. The unified criteria can be obtained from the exposure time dependence of a net charging density on the thick field oxide. In order to determine V s and ρ0, the analysis using the C-V curve measured in a noncontact method with the metal-air-insulator-semiconductor (MAIS) technique is employed. The total space-charge density in oxide and its centroid can be determined at the same time by analyzing the flat-band voltage (V fb) of the MAIS capacitor as a function of the air gap. The net charge density can be obtained by analyzing the difference between the total space-charge density in oxide before and after charging. Finally, it is shown that charge damage of the large area metal-oxide-semiconductor (MOS) capacitor can be estimated from both V s and ρ0 which are obtained from results for a thick field oxide implanted with As+ and exposed to oxygen plasma.

A universal airborne LiDAR approach for tropical forest carbon mapping.

PubMed

Asner, Gregory P; Mascaro, Joseph; Muller-Landau, Helene C; Vieilledent, Ghislain; Vaudry, Romuald; Rasamoelina, Maminiaina; Hall, Jefferson S; van Breugel, Michiel

2012-04-01

Airborne light detection and ranging (LiDAR) is fast turning the corner from demonstration technology to a key tool for assessing carbon stocks in tropical forests. With its ability to penetrate tropical forest canopies and detect three-dimensional forest structure, LiDAR may prove to be a major component of international strategies to measure and account for carbon emissions from and uptake by tropical forests. To date, however, basic ecological information such as height-diameter allometry and stand-level wood density have not been mechanistically incorporated into methods for mapping forest carbon at regional and global scales. A better incorporation of these structural patterns in forests may reduce the considerable time needed to calibrate airborne data with ground-based forest inventory plots, which presently necessitate exhaustive measurements of tree diameters and heights, as well as tree identifications for wood density estimation. Here, we develop a new approach that can facilitate rapid LiDAR calibration with minimal field data. Throughout four tropical regions (Panama, Peru, Madagascar, and Hawaii), we were able to predict aboveground carbon density estimated in field inventory plots using a single universal LiDAR model (r ( 2 ) = 0.80, RMSE = 27.6 Mg C ha(-1)). This model is comparable in predictive power to locally calibrated models, but relies on limited inputs of basal area and wood density information for a given region, rather than on traditional plot inventories. With this approach, we propose to radically decrease the time required to calibrate airborne LiDAR data and thus increase the output of high-resolution carbon maps, supporting tropical forest conservation and climate mitigation policy.

Constraining mass anomalies in the interior of spherical bodies using Trans-dimensional Bayesian Hierarchical inference.

NASA Astrophysics Data System (ADS)

Izquierdo, K.; Lekic, V.; Montesi, L.

2017-12-01

Gravity inversions are especially important for planetary applications since measurements of the variations in gravitational acceleration are often the only constraint available to map out lateral density variations in the interiors of planets and other Solar system objects. Currently, global gravity data is available for the terrestrial planets and the Moon. Although several methods for inverting these data have been developed and applied, the non-uniqueness of global density models that fit the data has not yet been fully characterized. We make use of Bayesian inference and a Reversible Jump Markov Chain Monte Carlo (RJMCMC) approach to develop a Trans-dimensional Hierarchical Bayesian (THB) inversion algorithm that yields a large sample of models that fit a gravity field. From this group of models, we can determine the most likely value of parameters of a global density model and a measure of the non-uniqueness of each parameter when the number of anomalies describing the gravity field is not fixed a priori. We explore the use of a parallel tempering algorithm and fast multipole method to reduce the number of iterations and computing time needed. We applied this method to a synthetic gravity field of the Moon and a long wavelength synthetic model of density anomalies in the Earth's lower mantle. We obtained a good match between the given gravity field and the gravity field produced by the most likely model in each inversion. The number of anomalies of the models showed parsimony of the algorithm, the value of the noise variance of the input data was retrieved, and the non-uniqueness of the models was quantified. Our results show that the ability to constrain the latitude and longitude of density anomalies, which is excellent at shallow locations (<200 km), decreases with increasing depth. With higher computational resources, this THB method for gravity inversion could give new information about the overall density distribution of celestial bodies even when there is no other geophysical data available.

Asymptotic-preserving Lagrangian approach for modeling anisotropic transport in magnetized plasmas for arbitrary magnetic fields

NASA Astrophysics Data System (ADS)

Chacon, Luis; Del-Castillo-Negrete, Diego; Hauck, Cory

2012-10-01

Modeling electron transport in magnetized plasmas is extremely challenging due to the extreme anisotropy between parallel (to the magnetic field) and perpendicular directions (χ/χ˜10^10 in fusion plasmas). Recently, a Lagrangian Green's function approach, developed for the purely parallel transport case,footnotetextD. del-Castillo-Negrete, L. Chac'on, PRL, 106, 195004 (2011)^,footnotetextD. del-Castillo-Negrete, L. Chac'on, Phys. Plasmas, 19, 056112 (2012) has been extended to the anisotropic transport case in the tokamak-ordering limit with constant density.footnotetextL. Chac'on, D. del-Castillo-Negrete, C. Hauck, JCP, submitted (2012) An operator-split algorithm is proposed that allows one to treat Eulerian and Lagrangian components separately. The approach is shown to feature bounded numerical errors for arbitrary χ/χ ratios, which renders it asymptotic-preserving. In this poster, we will present the generalization of the Lagrangian approach to arbitrary magnetic fields. We will demonstrate the potential of the approach with various challenging configurations, including the case of transport across a magnetic island in cylindrical geometry.

Dynamics of polymers: A mean-field theory

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

Fredrickson, Glenn H.; Materials Research Laboratory, University of California, Santa Barbara, California 93106; Department of Materials, University of California, Santa Barbara, California 93106

2014-02-28

We derive a general mean-field theory of inhomogeneous polymer dynamics; a theory whose form has been speculated and widely applied, but not heretofore derived. Our approach involves a functional integral representation of a Martin-Siggia-Rose (MSR) type description of the exact many-chain dynamics. A saddle point approximation to the generating functional, involving conditions where the MSR action is stationary with respect to a collective density field ρ and a conjugate MSR response field ϕ, produces the desired dynamical mean-field theory. Besides clarifying the proper structure of mean-field theory out of equilibrium, our results have implications for numerical studies of polymer dynamicsmore » involving hybrid particle-field simulation techniques such as the single-chain in mean-field method.« less

Determination of structure and properties of molecular crystals from first principles.

PubMed

Szalewicz, Krzysztof

2014-11-18

CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be extrapolated to such cases. As an alternative to applying SAPT(DFT) in crystal structure calculations, one can use supermolecular DFT interaction energies combined with scaled dispersion energies computed from simple atom-atom functions, that is, use the so-called DFT+D approach. Whereas the standard DFT methods fail for intermolecular interactions, DFT+D performs reasonably well since the dispersion correction is used not only to provide the missing dispersion contribution but also to fix other deficiencies of DFT. The latter cancellation of errors is unphysical and can be avoided by applying the so-called dispersionless density functional, dlDF. In this case, the dispersion energies are added without any scaling. The dlDF+D method is also one of the best performing DFT+D methods. The SAPT(DFT)-based approach has been applied so far only to crystals with rigid monomers. It can be extended to partly flexible monomers, that is, to monomers with only a few internal coordinates allowed to vary. However, the costs will increase relative to rigid monomer cases since the number of grid points increases exponentially with the number of dimensions. One way around this problem is to construct force fields with approximate couplings between inter- and intramonomer degrees of freedom. Another way is to calculate interaction energies (and possibly forces) "on the fly", i.e., in each step of lattice energy minimization procedure. Such an approach would be prohibitively expensive if it replaced analytic force fields at all stages of the crystal predictions procedure, but it can be used to optimize a few dozen candidate structures determined by other methods.

Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

PubMed

Heinen, Jurn; Burtch, Nicholas C; Walton, Krista S; Fonseca Guerra, Célia; Dubbeldam, David

2016-12-12

For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor-acceptor interactions. Using a density-function-theory-based energy decomposition scheme, we develop a physically justifiable classical force field that incorporates the missing orbital interactions using an appropriate functional form. Our first-principles derived force field shows greatly improved quantitative agreement with the inflection points, initial uptake, saturation capacity, and enthalpies of adsorption obtained from our in-house adsorption experiments. While IAST fails to make accurate predictions, our improved force field model is able to correctly predict the multicomponent behavior. Our approach is also transferable to other OMS structures, allowing the accurate study of their separation performances for olefins/paraffins and further mixtures involving complex donor-acceptor interactions. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interplay of Chiral and Helical States in a Quantum Spin Hall Insulator Lateral Junction

DOE PAGES

Calvo, M. R.; de Juan, F.; Ilan, R.; ...

2017-11-29

Here, we study the electronic transport across an electrostatically-gated lateral junction in a HgTe quantum well, a canonical 2D topological insulator, with and without applied magnetic field. We control carrier density inside and outside a junction region independently and hence tune the number and nature of 1D edge modes propagating in each of those regions. Outside the 2D gap, magnetic field drives the system to the quantum Hall regime, and chiral states propagate at the edge. In this regime, we observe fractional plateaus which reflect the equilibration between 1D chiral modes across the junction. As carrier density approaches zero inmore » the central region and at moderate fields, we observe oscillations in resistance that we attribute to Fabry-Perot interference in the helical states, enabled by the broken time reversal symmetry. At higher fields, those oscillations disappear, in agreement with the expected absence of helical states when band inversion is lifted.« less

Interplay of Chiral and Helical States in a Quantum Spin Hall Insulator Lateral Junction

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

Calvo, M. R.; de Juan, F.; Ilan, R.

Here, we study the electronic transport across an electrostatically-gated lateral junction in a HgTe quantum well, a canonical 2D topological insulator, with and without applied magnetic field. We control carrier density inside and outside a junction region independently and hence tune the number and nature of 1D edge modes propagating in each of those regions. Outside the 2D gap, magnetic field drives the system to the quantum Hall regime, and chiral states propagate at the edge. In this regime, we observe fractional plateaus which reflect the equilibration between 1D chiral modes across the junction. As carrier density approaches zero inmore » the central region and at moderate fields, we observe oscillations in resistance that we attribute to Fabry-Perot interference in the helical states, enabled by the broken time reversal symmetry. At higher fields, those oscillations disappear, in agreement with the expected absence of helical states when band inversion is lifted.« less

Fabrication and characterization of active nanostructures

NASA Astrophysics Data System (ADS)

Opondo, Noah F.

Three different nanostructure active devices have been designed, fabricated and characterized. Junctionless transistors based on highly-doped silicon nanowires fabricated using a bottom-up fabrication approach are first discussed. The fabrication avoids the ion implantation step since silicon nanowires are doped in-situ during growth. Germanium junctionless transistors fabricated with a top down approach starting from a germanium on insulator substrate and using a gate stack of high-k dielectrics and GeO2 are also presented. The levels and origin of low-frequency noise in junctionless transistor devices fabricated from silicon nanowires and also from GeOI devices are reported. Low-frequency noise is an indicator of the quality of the material, hence its characterization can reveal the quality and perhaps reliability of fabricated transistors. A novel method based on low-frequency noise measurement to envisage trap density in the semiconductor bandgap near the semiconductor/oxide interface of nanoscale silicon junctionless transistors (JLTs) is presented. Low-frequency noise characterization of JLTs biased in saturation is conducted at different gate biases. The noise spectrum indicates either a Lorentzian or 1/f. A simple analysis of the low-frequency noise data leads to the density of traps and their energy within the semiconductor bandgap. The level of noise in silicon JLT devices is lower than reported values on transistors fabricated using a top-down approach. This noise level can be significantly improved by improving the quality of dielectric and the channel interface. A micro-vacuum electron device based on silicon field emitters for cold cathode emission is also presented. The presented work utilizes vertical Si nanowires fabricated by means of self-assembly, standard lithography and etching techniques as field emitters in this dissertation. To obtain a high nanowire density, hence a high current density, a simple and inexpensive Langmuir Blodgett technique to deposit silica nanoparticles as a mask to etch Si is adopted. Fabrication and characterization of a metal-gated microtriode with a high current density and low operating voltage are presented.

Analysis of a photon assisted field emission device

NASA Astrophysics Data System (ADS)

Jensen, K. L.; Lau, Y. Y.; McGregor, D. S.

2000-07-01

A field emitter array held at the threshold of emission by a dc gate potential from which current pulses are triggered by the application of a laser pulse on the backside of the semiconductor may produce electron bunches ("density modulation") at gigahertz frequencies. We develop an analytical model of such optically controlled emission from a silicon tip using a modified Wentzel-Kramers-Brillouin and Airy function approach to solving Schrödinger's equation. Band bending and an approximation to the exchange-correlation effects on the image charge potential are included for an array of hyperbolic emitters with a distribution in tip radii and work function. For a simple relationship between the incident photon flux and the resultant electron density at the emission site, an estimation of the tunneling current is made. An example of the operation and design of such a photon-assisted field emission device is given.

Mutually beneficial pollinator diversity and crop yield outcomes in small and large farms.

PubMed

Garibaldi, Lucas A; Carvalheiro, Luísa G; Vaissière, Bernard E; Gemmill-Herren, Barbara; Hipólito, Juliana; Freitas, Breno M; Ngo, Hien T; Azzu, Nadine; Sáez, Agustín; Åström, Jens; An, Jiandong; Blochtein, Betina; Buchori, Damayanti; Chamorro García, Fermín J; Oliveira da Silva, Fabiana; Devkota, Kedar; Ribeiro, Márcia de Fátima; Freitas, Leandro; Gaglianone, Maria C; Goss, Maria; Irshad, Mohammad; Kasina, Muo; Pacheco Filho, Alípio J S; Kiill, Lucia H Piedade; Kwapong, Peter; Parra, Guiomar Nates; Pires, Carmen; Pires, Viviane; Rawal, Ranbeer S; Rizali, Akhmad; Saraiva, Antonio M; Veldtman, Ruan; Viana, Blandina F; Witter, Sidia; Zhang, Hong

2016-01-22

Ecological intensification, or the improvement of crop yield through enhancement of biodiversity, may be a sustainable pathway toward greater food supplies. Such sustainable increases may be especially important for the 2 billion people reliant on small farms, many of which are undernourished, yet we know little about the efficacy of this approach. Using a coordinated protocol across regions and crops, we quantify to what degree enhancing pollinator density and richness can improve yields on 344 fields from 33 pollinator-dependent crop systems in small and large farms from Africa, Asia, and Latin America. For fields less than 2 hectares, we found that yield gaps could be closed by a median of 24% through higher flower-visitor density. For larger fields, such benefits only occurred at high flower-visitor richness. Worldwide, our study demonstrates that ecological intensification can create synchronous biodiversity and yield outcomes. Copyright © 2016, American Association for the Advancement of Science.

High-resolution mapping of forest carbon stocks in the Colombian Amazon

NASA Astrophysics Data System (ADS)

Asner, G. P.; Clark, J. K.; Mascaro, J.; Galindo García, G. A.; Chadwick, K. D.; Navarrete Encinales, D. A.; Paez-Acosta, G.; Cabrera Montenegro, E.; Kennedy-Bowdoin, T.; Duque, Á.; Balaji, A.; von Hildebrand, P.; Maatoug, L.; Bernal, J. F. Phillips; Yepes Quintero, A. P.; Knapp, D. E.; García Dávila, M. C.; Jacobson, J.; Ordóñez, M. F.

2012-07-01

High-resolution mapping of tropical forest carbon stocks can assist forest management and improve implementation of large-scale carbon retention and enhancement programs. Previous high-resolution approaches have relied on field plot and/or light detection and ranging (LiDAR) samples of aboveground carbon density, which are typically upscaled to larger geographic areas using stratification maps. Such efforts often rely on detailed vegetation maps to stratify the region for sampling, but existing tropical forest maps are often too coarse and field plots too sparse for high-resolution carbon assessments. We developed a top-down approach for high-resolution carbon mapping in a 16.5 million ha region (> 40%) of the Colombian Amazon - a remote landscape seldom documented. We report on three advances for large-scale carbon mapping: (i) employing a universal approach to airborne LiDAR-calibration with limited field data; (ii) quantifying environmental controls over carbon densities; and (iii) developing stratification- and regression-based approaches for scaling up to regions outside of LiDAR coverage. We found that carbon stocks are predicted by a combination of satellite-derived elevation, fractional canopy cover and terrain ruggedness, allowing upscaling of the LiDAR samples to the full 16.5 million ha region. LiDAR-derived carbon maps have 14% uncertainty at 1 ha resolution, and the regional map based on stratification has 28% uncertainty in any given hectare. High-resolution approaches with quantifiable pixel-scale uncertainties will provide the most confidence for monitoring changes in tropical forest carbon stocks. Improved confidence will allow resource managers and decision makers to more rapidly and effectively implement actions that better conserve and utilize forests in tropical regions.

Peripheral transverse densities of the baryon octet from chiral effective field theory and dispersion analysis

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

Alarcón, J. M.; Hiller Blin, A. N.; Vicente Vacas, M. J.

2017-05-08

The baryon electromagnetic form factors are expressed in terms of two-dimensional densities describing the distribution of charge and magnetization in transverse space at fixed light-front time. In this paper, we calculate the transverse densities of the spin-1/2 flavor-octet baryons at peripheral distances b=O(Mmore » $$-1\\atop{π}$$) using methods of relativistic chiral effective field theory (χ EFT) and dispersion analysis. The densities are represented as dispersive integrals over the imaginary parts of the form factors in the timelike region (spectral functions). The isovector spectral functions on the two-pion cut t > 4 M$$2\\atop{π}$$ are calculated using relativistic χEFT including octet and decuplet baryons. The χEFT calculations are extended into the ρ meson mass region using an N/D method that incorporates the pion electromagnetic form factor data. The isoscalar spectral functions are modeled by vector meson poles. We compute the peripheral charge and magnetization densities in the octet baryon states, estimate the uncertainties, and determine the quark flavor decomposition. Finally, the approach can be extended to baryon form factors of other operators and the moments of generalized parton distributions.« less

Estimation of tiger densities in India using photographic captures and recaptures

USGS Publications Warehouse

Karanth, U.; Nichols, J.D.

1998-01-01

Previously applied methods for estimating tiger (Panthera tigris) abundance using total counts based on tracks have proved unreliable. In this paper we use a field method proposed by Karanth (1995), combining camera-trap photography to identify individual tigers based on stripe patterns, with capture-recapture estimators. We developed a sampling design for camera-trapping and used the approach to estimate tiger population size and density in four representative tiger habitats in different parts of India. The field method worked well and provided data suitable for analysis using closed capture-recapture models. The results suggest the potential for applying this methodology for estimating abundances, survival rates and other population parameters in tigers and other low density, secretive animal species with distinctive coat patterns or other external markings. Estimated probabilities of photo-capturing tigers present in the study sites ranged from 0.75 - 1.00. The estimated mean tiger densities ranged from 4.1 (SE hat= 1.31) to 11.7 (SE hat= 1.93) tigers/100 km2. The results support the previous suggestions of Karanth and Sunquist (1995) that densities of tigers and other large felids may be primarily determined by prey community structure at a given site.

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

PubMed

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

2017-05-09

A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

Servo-integrated patterned media by hybrid directed self-assembly.

PubMed

Xiao, Shuaigang; Yang, Xiaomin; Steiner, Philip; Hsu, Yautzong; Lee, Kim; Wago, Koichi; Kuo, David

2014-11-25

A hybrid directed self-assembly approach is developed to fabricate unprecedented servo-integrated bit-patterned media templates, by combining sphere-forming block copolymers with 5 teradot/in.(2) resolution capability, nanoimprint and optical lithography with overlay control. Nanoimprint generates prepatterns with different dimensions in the data field and servo field, respectively, and optical lithography controls the selective self-assembly process in either field. Two distinct directed self-assembly techniques, low-topography graphoepitaxy and high-topography graphoepitaxy, are elegantly integrated to create bit-patterned templates with flexible embedded servo information. Spinstand magnetic test at 1 teradot/in.(2) shows a low bit error rate of 10(-2.43), indicating fully functioning bit-patterned media and great potential of this approach for fabricating future ultra-high-density magnetic storage media.

Mapping soil moisture across an irrigated field using electromagnetic conductivity imaging

USDA-ARS?s Scientific Manuscript database

The ability to measure and map volumetric soil water theta quickly and accurately is important in irrigated agriculture. However, the traditional approach of using thermogravimetric moisture (w) and converting this to theta using measurements of bulk density (theta – cm3/cm3) is laborious and time c...

Topographic Metric Predictions of Soil redistribution and Organic Carbon Distribution in Croplands

NASA Astrophysics Data System (ADS)

Mccarty, G.; Li, X.

2017-12-01

Landscape topography is a key factor controlling soil redistribution and soil organic carbon (SOC) distribution in Iowa croplands (USA). In this study, we adopted a combined approach based on carbon () and cesium (137Cs) isotope tracers, and digital terrain analysis to understand patterns of SOC redistribution and carbon sequestration dynamics as influenced by landscape topography in tilled cropland under long term corn/soybean management. The fallout radionuclide 137Cs was used to estimate soil redistribution rates and a Lidar-derived DEM was used to obtain a set of topographic metrics for digital terrain analysis. Soil redistribution rates and patterns of SOC distribution were examined across 560 sampling locations at two field sites as well as at larger scale within the watershed. We used δ13C content in SOC to partition C3 and C4 plant derived C density at 127 locations in one of the two field sites with corn being the primary source of C4 C. Topography-based models were developed to simulate SOC distribution and soil redistribution using stepwise ordinary least square regression (SOLSR) and stepwise principal component regression (SPCR). All topography-based models developed through SPCR and SOLSR demonstrated good simulation performance, explaining more than 62% variability in SOC density and soil redistribution rates across two field sites with intensive samplings. However, the SOLSR models showed lower reliability than the SPCR models in predicting SOC density at the watershed scale. Spatial patterns of C3-derived SOC density were highly related to those of SOC density. Topographic metrics exerted substantial influence on C3-derived SOC density with the SPCR model accounting for 76.5% of the spatial variance. In contrast C4 derived SOC density had poor spatial structure likely reflecting the substantial contribution of corn vegetation to recently sequestered SOC density. Results of this study highlighted the utility of topographic SPCR models for scaling field measurements of SOC density and soil redistribution rates to watershed scale which will allow watershed model to better predict fate of ecosystem C on agricultural landscapes.

Electricity Generation in Microbial Fuel Cell (MFC) by Bacterium Isolated from Rice Paddy Field Soil

NASA Astrophysics Data System (ADS)

Fakhirruddin, Fakhriah; Amid, Azura; Salim, Wan Wardatul Amani Wan; Suhaida Azmi, Azlin

2018-03-01

Microbial fuel cell (MFC) is an alternative approach in generating renewable energy by utilising bacteria that will oxidize organic or inorganic substrates, producing electrons yielded as electrical energy. Different species of exoelectrogenic bacteria capable of generating significant amount of electricity in MFC has been identified, using various organic compounds for fuel. Soil sample taken from rice paddy field is proven to contain exoelectrogenic bacteria, thus electricity generation using mixed culture originally found in the soil, and pure culture isolated from the soil is studied. This research will isolate the exoelectrogenic bacterial species in the rice paddy field soil responsible for energy generation. Growth of bacteria isolated from the MFC is observed by measuring the optical density (OD), cell density weight (CDW) and viable cell count. Mixed bacterial species found in paddy field soil generates maximum power of 77.62 μW and 0.70 mA of current. In addition, the research also shows that the pure bacterium in rice paddy field soil can produce maximum power and current at 51.32 μW and 0.28 mA respectively.

A New Self-Consistent Field Model of Polymer/Nanoparticle Mixture

NASA Astrophysics Data System (ADS)

Chen, Kang; Li, Hui-Shu; Zhang, Bo-Kai; Li, Jian; Tian, Wen-De

2016-02-01

Field-theoretical method is efficient in predicting assembling structures of polymeric systems. However, it’s challenging to generalize this method to study the polymer/nanoparticle mixture due to its multi-scale nature. Here, we develop a new field-based model which unifies the nanoparticle description with the polymer field within the self-consistent field theory. Instead of being “ensemble-averaged” continuous distribution, the particle density in the final morphology can represent individual particles located at preferred positions. The discreteness of particle density allows our model to properly address the polymer-particle interface and the excluded-volume interaction. We use this model to study the simplest system of nanoparticles immersed in the dense homopolymer solution. The flexibility of tuning the interfacial details allows our model to capture the rich phenomena such as bridging aggregation and depletion attraction. Insights are obtained on the enthalpic and/or entropic origin of the structural variation due to the competition between depletion and interfacial interaction. This approach is readily extendable to the study of more complex polymer-based nanocomposites or biology-related systems, such as dendrimer/drug encapsulation and membrane/particle assembly.

Optical response in a laser-driven quantum pseudodot system

NASA Astrophysics Data System (ADS)

Kilic, D. Gul; Sakiroglu, S.; Ungan, F.; Yesilgul, U.; Kasapoglu, E.; Sari, H.; Sokmen, I.

2017-03-01

We investigate theoretically the intense laser-induced optical absorption coefficients and refractive index changes in a two-dimensional quantum pseudodot system under an uniform magnetic field. The effects of non-resonant, monochromatic intense laser field upon the system are treated within the framework of high-frequency Floquet approach in which the system is supposed to be governed by a laser-dressed potential. Linear and nonlinear absorption coefficients and relative changes in the refractive index are obtained by means of the compact-density matrix approach and iterative method. The results of numerical calculations for a typical GaAs quantum dot reveal that the optical response depends strongly on the magnitude of external magnetic field and characteristic parameters of the confinement potential. Moreover, we have demonstrated that the intense laser field modifies the confinement and thereby causes remarkable changes in the linear and nonlinear optical properties of the system.

A principled dimension-reduction method for the population density approach to modeling networks of neurons with synaptic dynamics.

PubMed

Ly, Cheng

2013-10-01

The population density approach to neural network modeling has been utilized in a variety of contexts. The idea is to group many similar noisy neurons into populations and track the probability density function for each population that encompasses the proportion of neurons with a particular state rather than simulating individual neurons (i.e., Monte Carlo). It is commonly used for both analytic insight and as a time-saving computational tool. The main shortcoming of this method is that when realistic attributes are incorporated in the underlying neuron model, the dimension of the probability density function increases, leading to intractable equations or, at best, computationally intensive simulations. Thus, developing principled dimension-reduction methods is essential for the robustness of these powerful methods. As a more pragmatic tool, it would be of great value for the larger theoretical neuroscience community. For exposition of this method, we consider a single uncoupled population of leaky integrate-and-fire neurons receiving external excitatory synaptic input only. We present a dimension-reduction method that reduces a two-dimensional partial differential-integral equation to a computationally efficient one-dimensional system and gives qualitatively accurate results in both the steady-state and nonequilibrium regimes. The method, termed modified mean-field method, is based entirely on the governing equations and not on any auxiliary variables or parameters, and it does not require fine-tuning. The principles of the modified mean-field method have potential applicability to more realistic (i.e., higher-dimensional) neural networks.

Role of ion hydration for the differential capacitance of an electric double layer.

PubMed

Caetano, Daniel L Z; Bossa, Guilherme V; de Oliveira, Vinicius M; Brown, Matthew A; de Carvalho, Sidney J; May, Sylvio

2016-10-12

The influence of soft, hydration-mediated ion-ion and ion-surface interactions on the differential capacitance of an electric double layer is investigated using Monte Carlo simulations and compared to various mean-field models. We focus on a planar electrode surface at physiological concentration of monovalent ions in a uniform dielectric background. Hydration-mediated interactions are modeled on the basis of Yukawa potentials that add to the Coulomb and excluded volume interactions between ions. We present a mean-field model that includes hydration-mediated anion-anion, anion-cation, and cation-cation interactions of arbitrary strengths. In addition, finite ion sizes are accounted for through excluded volume interactions, described either on the basis of the Carnahan-Starling equation of state or using a lattice gas model. Both our Monte Carlo simulations and mean-field approaches predict a characteristic double-peak (the so-called camel shape) of the differential capacitance; its decrease reflects the packing of the counterions near the electrode surface. The presence of hydration-mediated ion-surface repulsion causes a thin charge-depleted region close to the surface, which is reminiscent of a Stern layer. We analyze the interplay between excluded volume and hydration-mediated interactions on the differential capacitance and demonstrate that for small surface charge density our mean-field model based on the Carnahan-Starling equation is able to capture the Monte Carlo simulation results. In contrast, for large surface charge density the mean-field approach based on the lattice gas model is preferable.

Studying the Transfer of Magnetic Helicity in Solar Active Regions with the Connectivity-based Helicity Flux Density Method

NASA Astrophysics Data System (ADS)

Dalmasse, K.; Pariat, É.; Valori, G.; Jing, J.; Démoulin, P.

2018-01-01

In the solar corona, magnetic helicity slowly and continuously accumulates in response to plasma flows tangential to the photosphere and magnetic flux emergence through it. Analyzing this transfer of magnetic helicity is key for identifying its role in the dynamics of active regions (ARs). The connectivity-based helicity flux density method was recently developed for studying the 2D and 3D transfer of magnetic helicity in ARs. The method takes into account the 3D nature of magnetic helicity by explicitly using knowledge of the magnetic field connectivity, which allows it to faithfully track the photospheric flux of magnetic helicity. Because the magnetic field is not measured in the solar corona, modeled 3D solutions obtained from force-free magnetic field extrapolations must be used to derive the magnetic connectivity. Different extrapolation methods can lead to markedly different 3D magnetic field connectivities, thus questioning the reliability of the connectivity-based approach in observational applications. We address these concerns by applying this method to the isolated and internally complex AR 11158 with different magnetic field extrapolation models. We show that the connectivity-based calculations are robust to different extrapolation methods, in particular with regard to identifying regions of opposite magnetic helicity flux. We conclude that the connectivity-based approach can be reliably used in observational analyses and is a promising tool for studying the transfer of magnetic helicity in ARs and relating it to their flaring activity.

Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development

PubMed Central

Lu, Zhenyu; Zhou, Nengjie; Wu, Qin; Zhang, Yingkai

2011-01-01

One well-known shortcoming of widely-used biomolecular force fields is the description of the directional dependence of hydrogen bonding (HB). Here we aim to better understand the origin of this difficulty and thus provide some guidance for further force field development. Our theoretical approaches center on a novel density-based energy decomposition analysis (DEDA) method [J. Chem. Phys., 131, 164112 (2009)], in which the frozen density energy is variationally determined through constrained search. This unique and most significant feature of DEDA enables us to find that the frozen density interaction term is the key factor in determining the HB orientation, while the sum of polarization and charge-transfer components shows very little HB directional dependence. This new insight suggests that the difficulty for current non-polarizable force fields to describe the HB directional dependence is not due to the lack of explicit polarization or charge-transfer terms. Using the DEDA results as reference, we further demonstrate that the main failure coming from the atomic point charge model can be overcome largely by introducing extra charge sites or higher order multipole moments. Among all the electrostatic models explored, the smeared charge distributed multipole model (up to quadrupole), which also takes account of charge penetration effects, gives the best agreement with the corresponding DEDA results. Meanwhile, our results indicate that the van der Waals interaction term needs to be further improved to better model directional hydrogen bonding. PMID:22267958

The scattering of Lyα radiation in the intergalactic medium: numerical methods and solutions

NASA Astrophysics Data System (ADS)

Higgins, Jonathan; Meiksin, Avery

2012-11-01

Two methods are developed for solving the steady-state spherically symmetric radiative transfer equation for resonance line radiation emitted by a point source in the intergalactic medium, in the context of the Wouthuysen-Field mechanism for coupling the hyperfine structure spin temperature of hydrogen to the gas temperature. One method is based on solving the ray and moment equations using finite differences. The second uses a Monte Carlo approach incorporating methods that greatly improve the accuracy compared with previous approaches in this context. Several applications are presented serving as test problems for both a static medium and an expanding medium, including inhomogeneities in the density and velocity fields. Solutions are obtained in the coherent scattering limit and for Doppler RII redistribution with and without recoils. We find generally that the radiation intensity is linear in the cosine of the azimuthal angle with respect to radius to high accuracy over a broad frequency region across the line centre for both linear and perturbed velocity fields, yielding the Eddington factors fν ≃ 1/3 and gν ≃ 3/5. The radiation field produced by a point source divides into three spatial regimes for a uniformly expanding homogeneous medium. The regimes are governed by the fraction of the distance r from the source in terms of the distance r* required for a photon to redshift from line centre to the frequency needed to escape from the expanding gas. For a standard cosmology, before the Universe was reionized r* takes on the universal value independent of redshift of 1.1 Mpc, depending only on the ratio of the baryon to dark matter density. At r/r* < 1, the radiation field is accurately described in the diffusion approximation, with the scattering rate declining with the distance from the source as r-7/3, except at r/r* ≪ 1 where frequency redistribution nearly doubles the mean intensity around line centre. At r/r* > 1, the diffusion approximation breaks down and the decline of the mean intensity near line centre and the scattering rate approach the geometric dilution scaling 1/r2. The mean intensity and scattering rate are found to be very sensitive to the gradient of the velocity field, growing exponentially with the amplitude of the perturbation as the limit of a vanishing velocity gradient is approached near the source. We expect the 21-cm signal from the epoch of reionization to thus be a sensitive probe of both the density and the peculiar velocity fields. The solutions for the mean intensity are made available in machine-readable format.

Constraining Mass Anomalies Using Trans-dimensional Gravity Inversions

NASA Astrophysics Data System (ADS)

Izquierdo, K.; Montesi, L.; Lekic, V.

2016-12-01

The density structure of planetary interiors constitutes a key constraint on their composition, temperature, and dynamics. This has motivated the development of non-invasive methods to infer 3D distribution of density anomalies within a planet's interior using gravity observations made from the surface or orbit. On Earth, this information can be supplemented by seismic and electromagnetic observations, but such data are generally not available on other planets and inferences must be made from gravity observations alone. Unfortunately, inferences of density anomalies from gravity are non-unique and even the dimensionality of the problem - i.e., the number of density anomalies detectable in the planetary interior - is unknown. In this project, we use the Reversible Jump Markov chain Monte Carlo (RJMCMC) algorithm to approach gravity inversions in a trans-dimensional way, that is, considering the magnitude of the mass, the latitude, longitude, depth and number of anomalies itself as unknowns to be constrained by the observed gravity field at the surface of a planet. Our approach builds upon previous work using trans-dimensional gravity inversions in which the density contrast between the anomaly and the surrounding material is known. We validate the algorithm by analyzing a synthetic gravity field produced by a known density structure and comparing the retrieved and input density structures. We find excellent agreement between the input and retrieved structure when working in 1D and 2D domains. However, in 3D domains, comprehensive exploration of the much larger space of possible models makes search efficiency a key ingredient in successful gravity inversion. We find that upon a sufficiently long RJMCMC run, it is possible to use statistical information to recover a predicted model that matches the real model. We argue that even more complex problems, such as those involving real gravity acceleration data of a planet as the constraint, our trans-dimensional gravity inversion algorithm provides a good option to overcome the problem of non-uniqueness while achieving parsimony in gravity inversions.

Exponential series approaches for nonparametric graphical models

NASA Astrophysics Data System (ADS)

Janofsky, Eric

Markov Random Fields (MRFs) or undirected graphical models are parsimonious representations of joint probability distributions. This thesis studies high-dimensional, continuous-valued pairwise Markov Random Fields. We are particularly interested in approximating pairwise densities whose logarithm belongs to a Sobolev space. For this problem we propose the method of exponential series which approximates the log density by a finite-dimensional exponential family with the number of sufficient statistics increasing with the sample size. We consider two approaches to estimating these models. The first is regularized maximum likelihood. This involves optimizing the sum of the log-likelihood of the data and a sparsity-inducing regularizer. We then propose a variational approximation to the likelihood based on tree-reweighted, nonparametric message passing. This approximation allows for upper bounds on risk estimates, leverages parallelization and is scalable to densities on hundreds of nodes. We show how the regularized variational MLE may be estimated using a proximal gradient algorithm. We then consider estimation using regularized score matching. This approach uses an alternative scoring rule to the log-likelihood, which obviates the need to compute the normalizing constant of the distribution. For general continuous-valued exponential families, we provide parameter and edge consistency results. As a special case we detail a new approach to sparse precision matrix estimation which has statistical performance competitive with the graphical lasso and computational performance competitive with the state-of-the-art glasso algorithm. We then describe results for model selection in the nonparametric pairwise model using exponential series. The regularized score matching problem is shown to be a convex program; we provide scalable algorithms based on consensus alternating direction method of multipliers (ADMM) and coordinate-wise descent. We use simulations to compare our method to others in the literature as well as the aforementioned TRW estimator.

Comparison of swirling strengths derived from two- and three-dimensional velocity fields in channel flow

NASA Astrophysics Data System (ADS)

Chen, Huai; Li, Danxun; Bai, Ruonan; Wang, Xingkui

2018-05-01

Swirling strength is an effective vortex indicator in wall turbulence, and it can be determined based on either two-dimensional (2D) or three-dimensional (3D) velocity fields, written as λci2D and λci3D, respectively. A comparison between λci2D and λci3D has been made in this paper in sliced XY, YZ, and XZ planes by using 3D DNS data of channel flow. The magnitude of λci2D in three orthogonal planes differs in the inner region, but the difference tends to diminish in the outer flow. The magnitude of λci3D exceeds each λci2D, and the square of λci3D is greater than the summation of squares of three λci2D. Extraction with λci2D in XY, YZ, and XZ planes yields different population densities and vortex sizes, i.e., in XZ plane, the vortices display the largest population density and the smallest size, and in XY and YZ planes the vortices are similar in size but fewer vortices are extracted in the XY plane in the inner layer. Vortex size increases inversely with the threshold used for growing the vortex region from background turbulence. When identical thresholds are used, the λci3D approach leads to a slightly smaller population density and a greater vortex radius than the λci2D approach. A threshold of 0.8 for the λci3D approach is approximately equivalent to a threshold of 1.5 for the λci2D approach.

Investigations of turbulent scalar fields using probability density function approach

NASA Technical Reports Server (NTRS)

Gao, Feng

1991-01-01

Scalar fields undergoing random advection have attracted much attention from researchers in both the theoretical and practical sectors. Research interest spans from the study of the small scale structures of turbulent scalar fields to the modeling and simulations of turbulent reacting flows. The probability density function (PDF) method is an effective tool in the study of turbulent scalar fields, especially for those which involve chemical reactions. It has been argued that a one-point, joint PDF approach is the one to choose from among many simulation and closure methods for turbulent combustion and chemically reacting flows based on its practical feasibility in the foreseeable future for multiple reactants. Instead of the multi-point PDF, the joint PDF of a scalar and its gradient which represents the roles of both scalar and scalar diffusion is introduced. A proper closure model for the molecular diffusion term in the PDF equation is investigated. Another direction in this research is to study the mapping closure method that has been recently proposed to deal with the PDF's in turbulent fields. This method seems to have captured the physics correctly when applied to diffusion problems. However, if the turbulent stretching is included, the amplitude mapping has to be supplemented by either adjusting the parameters representing turbulent stretching at each time step or by introducing the coordinate mapping. This technique is still under development and seems to be quite promising. The final objective of this project is to understand some fundamental properties of the turbulent scalar fields and to develop practical numerical schemes that are capable of handling turbulent reacting flows.

Perspectives for the high field approach in fusion research and advances within the Ignitor Program

NASA Astrophysics Data System (ADS)

Coppi, B.; Airoldi, A.; Albanese, R.; Ambrosino, G.; Belforte, G.; Boggio-Sella, E.; Cardinali, A.; Cenacchi, G.; Conti, F.; Costa, E.; D'Amico, A.; Detragiache, P.; De Tommasi, G.; DeVellis, A.; Faelli, G.; Ferraris, P.; Frattolillo, A.; Giammanco, F.; Grasso, G.; Lazzaretti, M.; Mantovani, S.; Merriman, L.; Migliori, S.; Napoli, R.; Perona, A.; Pierattini, S.; Pironti, A.; Ramogida, G.; Rubinacci, G.; Sassi, M.; Sestero, A.; Spillantini, S.; Tavani, M.; Tumino, A.; Villone, F.; Zucchi, L.

2015-05-01

The Ignitor Program maintains the objective of approaching D-T ignition conditions by incorporating systematical advances made with relevant high field magnet technology and with experiments on high density well confined plasmas in the present machine design. An additional objective is that of charting the development of the high field line of experiments that goes from the Alcator machine to the ignitor device. The rationale for this class of experiments, aimed at producing poloidal fields with the highest possible values (compatible with proven safety factors of known plasma instabilities) is given. On the basis of the favourable properties of high density plasmas produced systematically by this line of machines, the envisioned future for the line, based on novel high field superconducting magnets, includes the possibility of investigating more advanced fusion burn conditions than those of the D-T plasmas for which Ignitor is designed. Considering that a detailed machine design has been carried out (Coppi et al 2013 Nucl. Fusion 53 104013), the advances made in different areas of the physics and technology that are relevant to the Ignitor project are reported. These are included within the following sections of the present paper: main components issues, assembly and welding procedures; robotics criteria; non-linear feedback control; simulations with three-dimensional structures and disruption studies; ICRH and dedicated diagnostics systems; anomalous transport processes including self-organization for fusion burning regimes and the zero-dimensional model; tridimensional structures of the thermonuclear instability and control provisions; superconducting components of the present machine; envisioned experiments with high field superconducting magnets.

3-D time-domain induced polarization tomography: a new approach based on a source current density formulation

NASA Astrophysics Data System (ADS)

Soueid Ahmed, A.; Revil, A.

2018-04-01

Induced polarization (IP) of porous rocks can be associated with a secondary source current density, which is proportional to both the intrinsic chargeability and the primary (applied) current density. This gives the possibility of reformulating the time domain induced polarization (TDIP) problem as a time-dependent self-potential-type problem. This new approach implies a change of strategy regarding data acquisition and inversion, allowing major time savings for both. For inverting TDIP data, we first retrieve the electrical resistivity distribution. Then, we use this electrical resistivity distribution to reconstruct the primary current density during the injection/retrieval of the (primary) current between the current electrodes A and B. The time-lapse secondary source current density distribution is determined given the primary source current density and a distribution of chargeability (forward modelling step). The inverse problem is linear between the secondary voltages (measured at all the electrodes) and the computed secondary source current density. A kernel matrix relating the secondary observed voltages data to the source current density model is computed once (using the electrical conductivity distribution), and then used throughout the inversion process. This recovered source current density model is in turn used to estimate the time-dependent chargeability (normalized voltages) in each cell of the domain of interest. Assuming a Cole-Cole model for simplicity, we can reconstruct the 3-D distributions of the relaxation time τ and the Cole-Cole exponent c by fitting the intrinsic chargeability decay curve to a Cole-Cole relaxation model for each cell. Two simple cases are studied in details to explain this new approach. In the first case, we estimate the Cole-Cole parameters as well as the source current density field from a synthetic TDIP data set. Our approach is successfully able to reveal the presence of the anomaly and to invert its Cole-Cole parameters. In the second case, we perform a laboratory sandbox experiment in which we mix a volume of burning coal and sand. The algorithm is able to localize the burning coal both in terms of electrical conductivity and chargeability.

Proposed imaging of the ultrafast electronic motion in samples using x-ray phase contrast.

PubMed

Dixit, Gopal; Slowik, Jan Malte; Santra, Robin

2013-03-29

Tracing the motion of electrons has enormous relevance to understanding ubiquitous phenomena in ultrafast science, such as the dynamical evolution of the electron density during complex chemical and biological processes. Scattering of ultrashort x-ray pulses from an electronic wave packet would appear to be the most obvious approach to image the electronic motion in real time and real space with the notion that such scattering patterns, in the far-field regime, encode the instantaneous electron density of the wave packet. However, recent results by Dixit et al. [Proc. Natl. Acad. Sci. U.S.A. 109, 11636 (2012)] have put this notion into question and have shown that the scattering in the far-field regime probes spatiotemporal density-density correlations. Here, we propose a possible way to image the instantaneous electron density of the wave packet via ultrafast x-ray phase contrast imaging. Moreover, we show that inelastic scattering processes, which plague ultrafast scattering in the far-field regime, do not contribute in ultrafast x-ray phase contrast imaging as a consequence of an interference effect. We illustrate our general findings by means of a wave packet that lies in the time and energy range of the dynamics of valence electrons in complex molecular and biological systems. This present work offers a potential to image not only instantaneous snapshots of nonstationary electron dynamics, but also the laplacian of these snapshots which provide information about the complex bonding and topology of the charge distributions in the systems.

Proposed Imaging of the Ultrafast Electronic Motion in Samples using X-Ray Phase Contrast

NASA Astrophysics Data System (ADS)

Dixit, Gopal; Slowik, Jan Malte; Santra, Robin

2013-03-01

Tracing the motion of electrons has enormous relevance to understanding ubiquitous phenomena in ultrafast science, such as the dynamical evolution of the electron density during complex chemical and biological processes. Scattering of ultrashort x-ray pulses from an electronic wave packet would appear to be the most obvious approach to image the electronic motion in real time and real space with the notion that such scattering patterns, in the far-field regime, encode the instantaneous electron density of the wave packet. However, recent results by Dixit et al. [Proc. Natl. Acad. Sci. U.S.A. 109, 11 636 (2012)] have put this notion into question and have shown that the scattering in the far-field regime probes spatiotemporal density-density correlations. Here, we propose a possible way to image the instantaneous electron density of the wave packet via ultrafast x-ray phase contrast imaging. Moreover, we show that inelastic scattering processes, which plague ultrafast scattering in the far-field regime, do not contribute in ultrafast x-ray phase contrast imaging as a consequence of an interference effect. We illustrate our general findings by means of a wave packet that lies in the time and energy range of the dynamics of valence electrons in complex molecular and biological systems. This present work offers a potential to image not only instantaneous snapshots of nonstationary electron dynamics, but also the Laplacian of these snapshots which provide information about the complex bonding and topology of the charge distributions in the systems.

Propulsion Physics Under the Changing Density Field Model

NASA Technical Reports Server (NTRS)

Robertson, Glen A.

2011-01-01

To grow as a space faring race, future spaceflight systems will requires new propulsion physics. Specifically a propulsion physics model that does not require mass ejection without limiting the high thrust necessary to accelerate within or beyond our solar system and return within a normal work period or lifetime. In 2004 Khoury and Weltman produced a density dependent cosmology theory they called Chameleon Cosmology, as at its nature, it is hidden within known physics. This theory represents a scalar field within and about an object, even in the vacuum. Whereby, these scalar fields can be viewed as vacuum energy fields with definable densities that permeate all matter; having implications to dark matter/energy with universe acceleration properties; implying a new force mechanism for propulsion physics. Using Chameleon Cosmology, the author has developed a new propulsion physics model, called the Changing Density Field (CDF) Model. This model relates to density changes in these density fields, where the density field density changes are related to the acceleration of matter within an object. These density changes in turn change how an object couples to the surrounding density fields. Whereby, thrust is achieved by causing a differential in the coupling to these density fields about an object. Since the model indicates that the density of the density field in an object can be changed by internal mass acceleration, even without exhausting mass, the CDF model implies a new propellant-less propulsion physics model

Wigner functions for nonparaxial, arbitrarily polarized electromagnetic wave fields in free space.

PubMed

Alonso, Miguel A

2004-11-01

New representations are defined for describing electromagnetic wave fields in free space exactly in terms of rays for any wavelength, level of coherence or polarization, and numerical aperture, as long as there are no evanescent components. These representations correspond to tensors assigned to each ray such that the electric and magnetic energy densities, the Poynting vector, and the polarization properties of the field correspond to simple integrals involving these tensors for the rays that go through the specified point. For partially coherent fields, the ray-based approach provided by the new representations can reduce dramatically the computation times for the physical properties mentioned earlier.

Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation

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

Sanyal, Tanmoy; Shell, M. Scott, E-mail: shell@engineering.ucsb.edu

Bottom-up multiscale techniques are frequently used to develop coarse-grained (CG) models for simulations at extended length and time scales but are often limited by a compromise between computational efficiency and accuracy. The conventional approach to CG nonbonded interactions uses pair potentials which, while computationally efficient, can neglect the inherently multibody contributions of the local environment of a site to its energy, due to degrees of freedom that were coarse-grained out. This effect often causes the CG potential to depend strongly on the overall system density, composition, or other properties, which limits its transferability to states other than the one atmore » which it was parameterized. Here, we propose to incorporate multibody effects into CG potentials through additional nonbonded terms, beyond pair interactions, that depend in a mean-field manner on local densities of different atomic species. This approach is analogous to embedded atom and bond-order models that seek to capture multibody electronic effects in metallic systems. We show that the relative entropy coarse-graining framework offers a systematic route to parameterizing such local density potentials. We then characterize this approach in the development of implicit solvation strategies for interactions between model hydrophobes in an aqueous environment.« less

Validation of Vehicle Panel/Equipment Response from Diffuse Acoustic Field Excitation Using Spatially Correlated Transfer Function Approach

NASA Technical Reports Server (NTRS)

Smith, Andrew; LaVerde, Bruce; Fulcher, Clay; Hunt, Ron

2012-01-01

An approach for predicting the vibration, strain, and force responses of a flight-like vehicle panel assembly to acoustic pressures is presented. Important validation for the approach is provided by comparison to ground test measurements in a reverberant chamber. The test article and the corresponding analytical model were assembled in several configurations to demonstrate the suitability of the approach for response predictions when the vehicle panel is integrated with equipment. Critical choices in the analysis necessary for convergence of the predicted and measured responses are illustrated through sensitivity studies. The methodology includes representation of spatial correlation of the pressure field over the panel surface. Therefore, it is possible to demonstrate the effects of hydrodynamic coincidence in the response. The sensitivity to pressure patch density clearly illustrates the onset of coincidence effects on the panel response predictions.

The Excursion set approach: Stratonovich approximation and Cholesky decomposition

NASA Astrophysics Data System (ADS)

Nikakhtar, Farnik; Ayromlou, Mohammadreza; Baghram, Shant; Rahvar, Sohrab; Tabar, M. Reza Rahimi; Sheth, Ravi K.

2018-05-01

The excursion set approach is a framework for estimating how the number density of nonlinear structures in the cosmic web depends on the expansion history of the universe and the nature of gravity. A key part of the approach is the estimation of the first crossing distribution of a suitably chosen barrier by random walks having correlated steps: The shape of the barrier is determined by the physics of nonlinear collapse, and the correlations between steps by the nature of the initial density fluctuation field. We describe analytic and numerical methods for calculating such first up-crossing distributions. While the exact solution can be written formally as an infinite series, we show how to approximate it efficiently using the Stratonovich approximation. We demonstrate its accuracy using Monte-Carlo realizations of the walks, which we generate using a novel Cholesky-decomposition based algorithm, which is significantly faster than the algorithm that is currently in the literature.

Understanding of impurity poloidal distribution in the edge pedestal by modelling

NASA Astrophysics Data System (ADS)

Rozhansky, V.; Kaveeva, E.; Molchanov, P.; Veselova, I.; Voskoboynikov, S.; Coster, D.; Fable, E.; Puetterich, T.; Viezzer, E.; Kukushkin, A. S.; Kirk, A.; the ASDEX Upgrade Team

2015-07-01

Simulation of an H-mode ASDEX Upgrade shot with boron impurity was done with the B2SOLPS5.2 transport code. Simulation results were compared with the unique experimental data available for the chosen shot: radial density, electron and ion temperature profiles in the equatorial midplanes, radial electric field profile, radial profiles of the parallel velocity of impurities at the low-field side (LFS) and high-field side (HFS), radial density profiles of impurity ions at LHS and HFS. Simulation results reproduce all available experimental data simultaneously. In particular strong poloidal HFS-LFS asymmetry of B5+ ions was predicted in accordance with the experiment. The simulated HFS B5+ density inside the edge transport barrier is twice larger than that at LFS. This is consistent with the experimental observations where even larger impurity density asymmetry was observed. A similar effect was predicted in the simulation done for the MAST H-mode. Here the HFS density of He2+ is predicted to be 4 times larger than that at LHS. Such a large predicted asymmetry is connected with a larger ratio of HFS and LFS magnetic fields which is typical for spherical tokamaks. The HFS/LFS asymmetry was not measured in the experiment, however modelling qualitatively reproduces the observed change of sign of He+parallel velocity to the counter-current direction at LFS. The understanding of the asymmetry is based on neoclassical effects in plasma with strong gradients. It is demonstrated that simulation results obtained with account of sources of ionization, realistic geometry and turbulent transport are consistent with the simplified analytical approach. Difference from the standard neoclassical theory is emphasized.

Field-dependent critical state of high-Tc superconducting strip simultaneously exposed to transport current and perpendicular magnetic field

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

Xue, Cun; He, An; Yong, Huadong

We present an exact analytical approach for arbitrary field-dependent critical state of high-T{sub c} superconducting strip with transport current. The sheet current and flux-density profiles are derived by solving the integral equations, which agree with experiments quite well. For small transport current, the approximate explicit expressions of sheet current, flux-density and penetration depth for the Kim model are derived based on the mean value theorem for integration. We also extend the results to the field-dependent critical state of superconducting strip in the simultaneous presence of applied field and transport current. The sheet current distributions calculated by the Kim model agreemore » with experiments better than that by the Bean model. Moreover, the lines in the I{sub a}-B{sub a} plane for the Kim model are not monotonic, which is quite different from that the Bean model. The results reveal that the maximum transport current in thin superconducting strip will decrease with increasing applied field which vanishes for the Bean model. The results of this paper are useful to calculate ac susceptibility and ac loss.« less

A study of weak anisotropy in electron pressure in the tail current sheet

NASA Technical Reports Server (NTRS)

Lee, D.-Y.; Voigt, G.-H.

1995-01-01

We adopt a magnetotail model with stretched field lines where ion motions are generally nonadiabatic and where it is assumed that the pressure anisotropy resides only in the electron pressure tensor. We show that the magnetic field lines with p(perpendicular) greater than p(parallel) are less stretched than the corresponding field lines in the isotropic model. For p(parallel) greater than p(perpendicular), the magnetic field lines become more and more stretched as the anisotropy approaches the marginal firehose limit, p(parallel) = p(perpendicular) + B(exp 2)/mu(sub 0). We also show that the tail current density is highly enhanced at the firehose limit, a situation that might be subject to a microscopic instability. However, we emphasize that the enhancement in the current density is notable only near the center of the tail current sheet (z = 0). Thus it remains unclear whether any microscopic instability can significantly alter the global magnetic field configuration of the tail. By comparing the radius of the field-line curvature at z = 0 with the particle's gyroradius, we suspect that even the conventional adiabatic description of electrons may become questionable very close to the marginal firehose limit.

Particle acceleration at shocks in the presence of a braided magnetic field

NASA Astrophysics Data System (ADS)

Kirk, J. G.; Duffy, P.; Gallant, Y. A.

1997-05-01

The theory of first order Fermi acceleration at shock fronts assumes charged particles undergo spatial diffusion in a uniform magnetic field. If, however, the magnetic field is not uniform, but has a stochastic or braided structure, the transport of charged particles across the average direction of the field is more complicated. Assuming quasi-linear behaviour of the field lines, the particles undergo sub-diffusion ( ~ t^1/2) on short time scales. We investigate this process analytically, using a propagator approach, and numerically, with a Monte-Carlo simulation. It is found that, in contrast to the diffusive case, the density of particles at the shock front is lower than it is far downstream which is a consequence of the partial trapping of particles by structures in the magnetic field. As a result, the spectrum of accelerated particles is a power-law in momentum which is steeper than in the diffusive case. For a phase-space density f ~ p^-s, we find s =s_diff [1 + 1/(2rho_c)], where rho_c is the compression ratio of the shock front and s_diff is the standard result of diffusive acceleration:s_diff = 3rho_c/(rho_c - 1).

Continuous theory of active matter systems with metric-free interactions.

PubMed

Peshkov, Anton; Ngo, Sandrine; Bertin, Eric; Chaté, Hugues; Ginelli, Francesco

2012-08-31

We derive a hydrodynamic description of metric-free active matter: starting from self-propelled particles aligning with neighbors defined by "topological" rules, not metric zones-a situation advocated recently to be relevant for bird flocks, fish schools, and crowds-we use a kinetic approach to obtain well-controlled nonlinear field equations. We show that the density-independent collision rate per particle characteristic of topological interactions suppresses the linear instability of the homogeneous ordered phase and the nonlinear density segregation generically present near threshold in metric models, in agreement with microscopic simulations.

Positive spaces, generalized semi-densities, and quantum interactions

NASA Astrophysics Data System (ADS)

Canarutto, Daniel

2012-03-01

The basics of quantum particle physics on a curved Lorentzian background are expressed in a formulation which has original aspects and exploits some non-standard mathematical notions. In particular, positive spaces and generalized semi-densities (in a distributional sense) are shown to link, in a natural way, discrete multi-particle spaces to distributional bundles of quantum states. The treatment of spinor and boson fields is partly original also from an algebraic point of view and suggests a non-standard approach to quantum interactions. The case of electroweak interactions provides examples.

Thin Interface Asymptotics for an Energy/Entropy Approach to Phase-Field Models with Unequal Conductivities

NASA Technical Reports Server (NTRS)

McFadden, G. B.; Wheeler, A. A.; Anderson, D. M.

1999-01-01

Karma and Rapped recently developed a new sharp interface asymptotic analysis of the phase-field equations that is especially appropriate for modeling dendritic growth at low undercoolings. Their approach relieves a stringent restriction on the interface thickness that applies in the conventional asymptotic analysis, and has the added advantage that interfacial kinetic effects can also be eliminated. However, their analysis focussed on the case of equal thermal conductivities in the solid and liquid phases; when applied to a standard phase-field model with unequal conductivities, anomalous terms arise in the limiting forms of the boundary conditions for the interfacial temperature that are not present in conventional sharp-interface solidification models, as discussed further by Almgren. In this paper we apply their asymptotic methodology to a generalized phase-field model which is derived using a thermodynamically consistent approach that is based on independent entropy and internal energy gradient functionals that include double wells in both the entropy and internal energy densities. The additional degrees of freedom associated with the generalized phased-field equations can be chosen to eliminate the anomalous terms that arise for unequal conductivities.

Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2003-02-01

We present a continuum approach for efficient and accurate calculation of reaction field forces and energies in classical molecular-dynamics (MD) simulations of proteins in water. The derivation proceeds in two steps. First, we reformulate the electrostatics of an arbitrarily shaped molecular system, which contains partially charged atoms and is embedded in a dielectric continuum representing the water. A so-called fuzzy partition is used to exactly decompose the system into partial atomic volumes. The reaction field is expressed by means of dipole densities localized at the atoms. Since these densities cannot be calculated analytically for general systems, we introduce and carefully analyze a set of approximations in a second step. These approximations allow us to represent the dipole densities by simple dipoles localized at the atoms. We derive a system of linear equations for these dipoles, which can be solved numerically by iteration. After determining the two free parameters of our approximate method we check its quality by comparisons (i) with an analytical solution, which is available for a perfectly spherical system, (ii) with forces obtained from a MD simulation of a soluble protein in water, and (iii) with reaction field energies of small molecules calculated by a finite difference method.

Superfluid transition in the attractive Hofstadter-Hubbard model

NASA Astrophysics Data System (ADS)

Umucalılar, R. O.; Iskin, M.

2016-08-01

We consider a Fermi gas that is loaded onto a square optical lattice and subjected to a perpendicular artificial magnetic field, and determine its superfluid transition boundary by adopting a BCS-like mean-field approach in momentum space. The multiband structure of the single-particle Hofstadter spectrum is taken explicitly into account while deriving a generalized pairing equation. We present the numerical solutions as functions of the artificial magnetic flux, interaction strength, Zeeman field, chemical potential, and temperature, with a special emphasis on the roles played by the density of single-particle states and center-of-mass momentum of Cooper pairs.

Vacuum fluctuations of the supersymmetric field in curved background

NASA Astrophysics Data System (ADS)

Bilić, Neven; Domazet, Silvije; Guberina, Branko

2012-01-01

We study a supersymmetric model in curved background spacetime. We calculate the effective action and the vacuum expectation value of the energy momentum tensor using a covariant regularization procedure. A soft supersymmetry breaking induces a nonzero contribution to the vacuum energy density and pressure. Assuming the presence of a cosmic fluid in addition to the vacuum fluctuations of the supersymmetric field an effective equation of state is derived in a self-consistent approach at one loop order. The net effect of the vacuum fluctuations of the supersymmetric fields in the leading adiabatic order is a renormalization of the Newton and cosmological constants.

Precessional switching of a perpendicular anisotropy magneto-tunneling junction without a magnetic field

NASA Astrophysics Data System (ADS)

Drobitch, Justine L.; Ahsanul Abeed, Md; Bandyopadhyay, Supriyo

2017-10-01

We describe an approach to implement precessional switching of a perpendicular-magnetic-anisotropy magneto-tunneling-junction (p-MTJ) without using any magnetic field. The switching is accomplished with voltage-controlled-magnetic-anisotropy (VCMA), spin transfer torque (STT) and mechanical strain. The soft layer of the p-MTJ is magnetostrictive and the strain acts as an effective in-plane magnetic field around which the magnetization of the soft layer precesses to complete a flip. A two-terminal energy-efficient p-MTJ based memory cell, that is compatible with crossbar architecture and high cell density, is designed.

Multiscale Electrodynamics/Time-Dependent Density Functional Theory Modeling of Coupled Plasmon/Molecule Excitations

NASA Astrophysics Data System (ADS)

Lopata, Kenneth; Smith, Holden

The coupled dynamics of molecular chromophores and plasmons at surface of metal nanostructures are important for a range of processes such as molecular sensing, light harvesting, and near-field photochemistry. Modeling these dynamics from first principles, however, is challenging, as the large system sizes precludes a purely quantum mechanical treatment. In this talk I will present an approach based on propagating the plasmonic currents and fields using electrodynamics (finite-difference time-domain) with each chromophore described using an isolated quantum sub-region embedded in the overall classical background. This approach can be readily parallelized over these quantum regions, which enables large multiscale simulations of tens or hundreds of dyes, each of which is described individually by real-time time-dependent density functional theory. Application to gold nanoparticles coated with malachite green and rhodamine 6G monolayers shows good agreement with experimentally measured coupling spectra, including the polariton peaks, as well as the plasmon and molecular depletions. This research was supported by the Louisiana Board of Regents Research Competitiveness Subprogram under Contract Number LEQSF(2014-17)-RD-A-0.

Classical density functional theory and the phase-field crystal method using a rational function to describe the two-body direct correlation function.

PubMed

Pisutha-Arnond, N; Chan, V W L; Iyer, M; Gavini, V; Thornton, K

2013-01-01

We introduce a new approach to represent a two-body direct correlation function (DCF) in order to alleviate the computational demand of classical density functional theory (CDFT) and enhance the predictive capability of the phase-field crystal (PFC) method. The approach utilizes a rational function fit (RFF) to approximate the two-body DCF in Fourier space. We use the RFF to show that short-wavelength contributions of the two-body DCF play an important role in determining the thermodynamic properties of materials. We further show that using the RFF to empirically parametrize the two-body DCF allows us to obtain the thermodynamic properties of solids and liquids that agree with the results of CDFT simulations with the full two-body DCF without incurring significant computational costs. In addition, the RFF can also be used to improve the representation of the two-body DCF in the PFC method. Last, the RFF allows for a real-space reformulation of the CDFT and PFC method, which enables descriptions of nonperiodic systems and the use of nonuniform and adaptive grids.

Process and apparatus for preparing textured crystalline materials using anisotropy in the paramagnetic susceptibility

DOEpatents

Holloway, Aleksey

1992-01-07

The present invention discloses a process and apparatus for forming textures in materials. The process comprises heating a material having an anisotropy in the paramagnetic or diamagnetic susceptibility within a magnetic field. The material is heated to a temperature approaching its melting point while a magnetic field of at least 10.sup.4 Oe is simultaneously applied. The process and apparatus produce highly textured bulk and elongated materials with high current densities below critical superconducting temperatures.

Process and apparatus for preparing textured crystalline materials using anisotropy in the paramagnetic susceptibility

DOEpatents

Holloway, A.

1992-01-07

The present invention discloses a process and apparatus for forming textures in materials. The process comprises heating a material having an anisotropy in the paramagnetic or diamagnetic susceptibility within a magnetic field. The material is heated to a temperature approaching its melting point while a magnetic field of at least 10[sup 4]Oe is simultaneously applied. The process and apparatus produce highly textured bulk and elongated materials with high current densities below critical superconducting temperatures. 6 figs.

Electron transport in electrically biased inverse parabolic double-barrier structure

NASA Astrophysics Data System (ADS)

M, Bati; S, Sakiroglu; I, Sokmen

2016-05-01

A theoretical study of resonant tunneling is carried out for an inverse parabolic double-barrier structure subjected to an external electric field. Tunneling transmission coefficient and density of states are analyzed by using the non-equilibrium Green’s function approach based on the finite difference method. It is found that the resonant peak of the transmission coefficient, being unity for a symmetrical case, reduces under the applied electric field and depends strongly on the variation of the structure parameters.

High-speed growth of TiO2 nanotube arrays with gradient pore diameter and ultrathin tube wall under high-field anodization

NASA Astrophysics Data System (ADS)

Yuan, Xiaoliang; Zheng, Maojun; Ma, Li; Shen, Wenzhong

2010-10-01

Highly ordered TiO2 nanotubular arrays have been prepared by two-step anodization under high field. The high anodizing current densities lead to a high-speed film growth (0.40-1.00 µm min - 1), which is nearly 16 times faster than traditional fabrication of TiO2 at low field. It was found that an annealing process of Ti foil is an effective approach to get a monodisperse and double-pass TiO2 nanotubular layer with a gradient pore diameter and ultrathin tube wall (nearly 10 nm). A higher anodic voltage and longer anodization time are beneficial to the formation of ultrathin tube walls. This approach is simple and cost-effective in fabricating high-quality ordered TiO2 nanotubular arrays for practical applications.

High-speed growth of TiO2 nanotube arrays with gradient pore diameter and ultrathin tube wall under high-field anodization.

PubMed

Yuan, Xiaoliang; Zheng, Maojun; Ma, Li; Shen, Wenzhong

2010-10-08

Highly ordered TiO(2) nanotubular arrays have been prepared by two-step anodization under high field. The high anodizing current densities lead to a high-speed film growth (0.40-1.00 microm min(-1)), which is nearly 16 times faster than traditional fabrication of TiO(2) at low field. It was found that an annealing process of Ti foil is an effective approach to get a monodisperse and double-pass TiO(2) nanotubular layer with a gradient pore diameter and ultrathin tube wall (nearly 10 nm). A higher anodic voltage and longer anodization time are beneficial to the formation of ultrathin tube walls. This approach is simple and cost-effective in fabricating high-quality ordered TiO(2) nanotubular arrays for practical applications.

The role of topography in geodetic gravity field modelling

NASA Technical Reports Server (NTRS)

Forsberg, R.; Sideris, M. G.

1989-01-01

Masses associated with the topography, bathymetry, and its isostatic compensation are a dominant source of gravity field variations, especially at shorter wavelengths. On global scales the topographic/isostatic effects are also significant, except for the lowest harmonics. In practice, though, global effects need not be taken into account as such effects are included in the coefficients of the geopotential reference fields. On local scales, the short-wavelength gravity variations due to the topography may, in rugged terrain, be an order of magnitude larger than other effects. In such cases, explicit or implicit terrain reduction procedures are mandatory in order to obtain good prediction results. Such effects may be computed by space-domain integration or by fast Fourier transformation (FFT) methods. Numerical examples are given for areas of the Canadian Rockies. In principle, good knowledge of the topographic densities is required to produce the smoothest residual field. Densities may be determined from sample measurements or by gravimetric means, but both are somewhat troublesome methods in practice. The use of a standard density, e.g., 2.67 g/cu cm, may often yield satisfactory results and may be put within a consistent theoretical framework. The independence of density assumptions is the key point of the classical Molodensky approach to the geodetic boundary value problem. The Molodensky solutions take into account that land gravity field observations are done on a non-level surface. Molodensky's problem may be solved by integral expansions or more effective FFT methods, but the solution should not be intermixed with the use of terrain reductions. The methods are actually complimentary and may both be required in order to obtain the smoothest possible signal, least prone to aliasing and other effects coming from sparse data coverage, typical of rugged topography.

The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: cosmic flows and cosmic web from luminous red galaxies

NASA Astrophysics Data System (ADS)

Ata, Metin; Kitaura, Francisco-Shu; Chuang, Chia-Hsun; Rodríguez-Torres, Sergio; Angulo, Raul E.; Ferraro, Simone; Gil-Marín, Hector; McDonald, Patrick; Hernández Monteagudo, Carlos; Müller, Volker; Yepes, Gustavo; Autefage, Mathieu; Baumgarten, Falk; Beutler, Florian; Brownstein, Joel R.; Burden, Angela; Eisenstein, Daniel J.; Guo, Hong; Ho, Shirley; McBride, Cameron; Neyrinck, Mark; Olmstead, Matthew D.; Padmanabhan, Nikhil; Percival, Will J.; Prada, Francisco; Rossi, Graziano; Sánchez, Ariel G.; Schlegel, David; Schneider, Donald P.; Seo, Hee-Jong; Streblyanska, Alina; Tinker, Jeremy; Tojeiro, Rita; Vargas-Magana, Mariana

2017-06-01

We present a Bayesian phase-space reconstruction of the cosmic large-scale matter density and velocity fields from the Sloan Digital Sky Survey-III Baryon Oscillations Spectroscopic Survey Data Release 12 CMASS galaxy clustering catalogue. We rely on a given Λ cold dark matter cosmology, a mesh resolution in the range of 6-10 h-1 Mpc, and a lognormal-Poisson model with a redshift-dependent non-linear bias. The bias parameters are derived from the data and a general renormalized perturbation theory approach. We use combined Gibbs and Hamiltonian sampling, implemented in the argo code, to iteratively reconstruct the dark matter density field and the coherent peculiar velocities of individual galaxies, correcting hereby for coherent redshift space distortions. Our tests relying on accurate N-body-based mock galaxy catalogues show unbiased real space power spectra of the non-linear density field up to k ˜ 0.2 h Mpc-1, and vanishing quadrupoles down to r ˜ 20 h-1 Mpc. We also demonstrate that the non-linear cosmic web can be obtained from the tidal field tensor based on the Gaussian component of the reconstructed density field. We find that the reconstructed velocities have a statistical correlation coefficient compared to the true velocities of each individual light-cone mock galaxy of r ˜ 0.68 including about 10 per cent of satellite galaxies with virial motions (about r = 0.75 without satellites). The power spectra of the velocity divergence agree well with theoretical predictions up to k ˜ 0.2 h Mpc-1. This work will be especially useful to improve, for example, baryon acoustic oscillation reconstructions, kinematic Sunyaev-Zeldovich, integrated Sachs-Wolfe measurements or environmental studies.

Merging field mapping and numerical simulation to interpret the lithofacies variations from unsteady pyroclastic density currents on uneven terrain: The case of La Fossa di Vulcano (Aeolian Islands, Italy)

NASA Astrophysics Data System (ADS)

Doronzo, Domenico M.; Dellino, Pierfrancesco; Sulpizio, Roberto; Lucchi, Federico

2017-01-01

In order to obtain results from computer simulations of explosive volcanic eruptions, one either needs a statistical approach to test a wide range of initial and boundary conditions, or needs using a well-constrained field case study via stratigraphy. Here we followed the second approach, using data obtained from field mapping of the Grotta dei Palizzi 2 pyroclastic deposits (Vulcano Island, Italy) as input for numerical modeling. This case study deals with impulsive phreatomagmatic explosions of La Fossa Cone that generated ash-rich pyroclastic density currents, interacting with the topographic high of the La Fossa Caldera rim. One of the simplifications in dealing with well-sorted ash (one particle size in the model) is to highlight the topographic effects on the same pyroclastic material in an unsteady current. We demonstrate that by merging field data with 3D numerical simulation results it is possible to see key details of the dynamical current-terrain interaction, and to interpret the lithofacies variations of the associated deposits as a function of topography-induced sedimentation (settling) rate. Results suggest that a value of the sedimentation rate lower than 5 kg/m2 s at the bed load can still be sheared by the overlying current, producing tractional structures (laminae) in the deposits. Instead, a sedimentation rate higher than that threshold can preclude the formation of tractional structures, producing thicker massive deposits. We think that the approach used in this study could be applied to other case studies (both for active and ancient volcanoes) to confirm or refine such threshold value of the sedimentation rate, which is to be considered as an upper value as for the limitations of the numerical model.

Differentiating Wheat Genotypes by Bayesian Hierarchical Nonlinear Mixed Modeling of Wheat Root Density.

PubMed

Wasson, Anton P; Chiu, Grace S; Zwart, Alexander B; Binns, Timothy R

2017-01-01

Ensuring future food security for a growing population while climate change and urban sprawl put pressure on agricultural land will require sustainable intensification of current farming practices. For the crop breeder this means producing higher crop yields with less resources due to greater environmental stresses. While easy gains in crop yield have been made mostly "above ground," little progress has been made "below ground"; and yet it is these root system traits that can improve productivity and resistance to drought stress. Wheat pre-breeders use soil coring and core-break counts to phenotype root architecture traits, with data collected on rooting density for hundreds of genotypes in small increments of depth. The measured densities are both large datasets and highly variable even within the same genotype, hence, any rigorous, comprehensive statistical analysis of such complex field data would be technically challenging. Traditionally, most attributes of the field data are therefore discarded in favor of simple numerical summary descriptors which retain much of the high variability exhibited by the raw data. This poses practical challenges: although plant scientists have established that root traits do drive resource capture in crops, traits that are more randomly (rather than genetically) determined are difficult to breed for. In this paper we develop a hierarchical nonlinear mixed modeling approach that utilizes the complete field data for wheat genotypes to fit, under the Bayesian paradigm, an "idealized" relative intensity function for the root distribution over depth. Our approach was used to determine heritability : how much of the variation between field samples was purely random vs. being mechanistically driven by the plant genetics? Based on the genotypic intensity functions, the overall heritability estimate was 0.62 (95% Bayesian confidence interval was 0.52 to 0.71). Despite root count profiles that were statistically very noisy, our approach led to denoised profiles which exhibited rigorously discernible phenotypic traits. Profile-specific traits could be representative of a genotype, and thus, used as a quantitative tool to associate phenotypic traits with specific genotypes. This would allow breeders to select for whole root system distributions appropriate for sustainable intensification, and inform policy for mitigating crop yield risk and food insecurity.

An Ecoinformatics Approach to Field-Scale Evaluation of Insecticide Effects in California Citrus: Are Citrus Thrips and Citrus Red Mite Induced Pests?

PubMed

Livingston, George; Hack, Lindsey; Steinmann, Kimberly P; Grafton-Cardwell, Elizabeth E; Rosenheim, Jay A

2018-05-28

Experimental approaches to studying the consequences of pesticide use, including impacts on beneficial insects, are vital; however, they can be limited in scale and realism. We show that an ecoinformatics approach that leverages existing data on pesticides, pests, and beneficials across multiple fields can provide complementary insights. We do this using a multi-year dataset (2002-2013) on pesticide applications and density estimates of two pests, citrus thrips (Scirtothrips citri (Moulton [Thysanoptera: Thripidae])) and citrus red mites (Panonychus citri McGregor [Acari: Tetranychidae]), and a natural enemy (Euseius spp. predatory mites) collected from citrus groves in the San Joaquin Valley of California. Using correlative analyses, we investigated the long-term consequences of pesticide use on S. citri and P. citri population densities to evaluate the hypothesis that the pest status of these species is largely due to the disruption of natural biological control-i.e., these are induced pests. We also evaluated short-term pesticide efficacy (suppression of citrus thrips and citrus red mite populations immediately post-application) and asked if it was correlated with the suppression of Euseius predator populations. Although the short-term efficacy of different pesticides varied significantly, our dataset does not suggest that the use of citrus pesticides suppressed Euseius densities or worsened pest problems. We also find that there is no general trade-off between pesticide efficacy and pesticide risk to Eusieus, such that highly effective and minimally disruptive compounds were available to citrus growers during the studied time period.

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

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

Bruneval, Fabien; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Department of Physics, University of California, Berkeley, California 94720

2015-06-28

The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green’s function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel’s widely used time-dependent density functional theory benchmark setmore » [Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. We observe that the BSE produces results that depend critically on the mean-field starting point employed in the perturbative approach. We find that this starting point dependence is mainly introduced through the quasiparticle energies obtained at the intermediate GW step and that with a judicious choice of starting mean-field, singlet excitation energies obtained from BSE are in excellent quantitative agreement with higher-level wavefunction methods. The quality of the triplet excitations is slightly less satisfactory.« less

Analysis of x-ray tomography data of an extruded low density styrenic foam: an image analysis study

NASA Astrophysics Data System (ADS)

Lin, Jui-Ching; Heeschen, William

2016-10-01

Extruded styrenic foams are low density foams that are widely used for thermal insulation. It is difficult to precisely characterize the structure of the cells in low density foams by traditional cross-section viewing due to the frailty of the walls of the cells. X-ray computed tomography (CT) is a non-destructive, three dimensional structure characterization technique that has great potential for structure characterization of styrenic foams. Unfortunately the intrinsic artifacts of the data and the artifacts generated during image reconstruction are often comparable in size and shape to the thin walls of the foam, making robust and reliable analysis of cell sizes challenging. We explored three different image processing methods to clean up artifacts in the reconstructed images, thus allowing quantitative three dimensional determination of cell size in a low density styrenic foam. Three image processing approaches - an intensity based approach, an intensity variance based approach, and a machine learning based approach - are explored in this study, and the machine learning image feature classification method was shown to be the best. Individual cells are segmented within the images after the images were cleaned up using the three different methods and the cell sizes are measured and compared in the study. Although the collected data with the image analysis methods together did not yield enough measurements for a good statistic of the measurement of cell sizes, the problem can be resolved by measuring multiple samples or increasing imaging field of view.

High-Density Nanosharp Microstructures Enable Efficient CO2 Electroreduction.

PubMed

Saberi Safaei, Tina; Mepham, Adam; Zheng, Xueli; Pang, Yuanjie; Dinh, Cao-Thang; Liu, Min; Sinton, David; Kelley, Shana O; Sargent, Edward H

2016-11-09

Conversion of CO 2 to CO powered by renewable electricity not only reduces CO 2 pollution but also is a means to store renewable energy via chemical production of fuels from CO. However, the kinetics of this reaction are slow due its large energetic barrier. We have recently reported CO 2 reduction that is considerably enhanced via local electric field concentration at the tips of sharp gold nanostructures. The high local electric field enhances CO 2 concentration at the catalytic active sites, lowering the activation barrier. Here we engineer the nucleation and growth of next-generation Au nanostructures. The electroplating overpotential was manipulated to generate an appreciably increased density of honed nanoneedles. Using this approach, we report the first application of sequential electrodeposition to increase the density of sharp tips in CO 2 electroreduction. Selective regions of the primary nanoneedles are passivated using a thiol SAM (self-assembled monolayer), and then growth is concentrated atop the uncovered high-energy planes, providing new nucleation sites that ultimately lead to an increase in the density of the nanosharp structures. The two-step process leads to a new record in CO 2 to CO reduction, with a geometric current density of 38 mA/cm 2 at -0.4 V (vs reversible hydrogen electrode), and a 15-fold improvement over the best prior reports of electrochemical surface area (ECSA) normalized current density.

A Complex Network Theory Approach for the Spatial Distribution of Fire Breaks in Heterogeneous Forest Landscapes for the Control of Wildland Fires

PubMed Central

Russo, Lucia; Russo, Paola; Siettos, Constantinos I.

2016-01-01

Based on complex network theory, we propose a computational methodology which addresses the spatial distribution of fuel breaks for the inhibition of the spread of wildland fires on heterogeneous landscapes. This is a two-level approach where the dynamics of fire spread are modeled as a random Markov field process on a directed network whose edge weights are determined by a Cellular Automata model that integrates detailed GIS, landscape and meteorological data. Within this framework, the spatial distribution of fuel breaks is reduced to the problem of finding network nodes (small land patches) which favour fire propagation. Here, this is accomplished by exploiting network centrality statistics. We illustrate the proposed approach through (a) an artificial forest of randomly distributed density of vegetation, and (b) a real-world case concerning the island of Rhodes in Greece whose major part of its forest was burned in 2008. Simulation results show that the proposed methodology outperforms the benchmark/conventional policy of fuel reduction as this can be realized by selective harvesting and/or prescribed burning based on the density and flammability of vegetation. Interestingly, our approach reveals that patches with sparse density of vegetation may act as hubs for the spread of the fire. PMID:27780249

A Complex Network Theory Approach for the Spatial Distribution of Fire Breaks in Heterogeneous Forest Landscapes for the Control of Wildland Fires.

PubMed

Russo, Lucia; Russo, Paola; Siettos, Constantinos I

2016-01-01

Based on complex network theory, we propose a computational methodology which addresses the spatial distribution of fuel breaks for the inhibition of the spread of wildland fires on heterogeneous landscapes. This is a two-level approach where the dynamics of fire spread are modeled as a random Markov field process on a directed network whose edge weights are determined by a Cellular Automata model that integrates detailed GIS, landscape and meteorological data. Within this framework, the spatial distribution of fuel breaks is reduced to the problem of finding network nodes (small land patches) which favour fire propagation. Here, this is accomplished by exploiting network centrality statistics. We illustrate the proposed approach through (a) an artificial forest of randomly distributed density of vegetation, and (b) a real-world case concerning the island of Rhodes in Greece whose major part of its forest was burned in 2008. Simulation results show that the proposed methodology outperforms the benchmark/conventional policy of fuel reduction as this can be realized by selective harvesting and/or prescribed burning based on the density and flammability of vegetation. Interestingly, our approach reveals that patches with sparse density of vegetation may act as hubs for the spread of the fire.

Liquid-vapor rectilinear diameter revisited

NASA Astrophysics Data System (ADS)

Garrabos, Y.; Lecoutre, C.; Marre, S.; Beysens, D.; Hahn, I.

2018-02-01

In the modern theory of critical phenomena, the liquid-vapor density diameter in simple fluids is generally expected to deviate from a rectilinear law approaching the critical point. However, by performing precise scannerlike optical measurements of the position of the SF6 liquid-vapor meniscus, in an approach much closer to criticality in temperature and density than earlier measurements, no deviation from a rectilinear diameter can be detected. The observed meniscus position from far (10 K ) to extremely close (1 mK ) to the critical temperature is analyzed using recent theoretical models to predict the complete scaling consequences of a fluid asymmetry. The temperature dependence of the meniscus position appears consistent with the law of rectilinear diameter. The apparent absence of the critical hook in SF6 therefore seemingly rules out the need for the pressure scaling field contribution in the complete scaling theoretical framework in this SF6 analysis. More generally, this work suggests a way to clarify the experimental ambiguities in the simple fluids for the near-critical singularities in the density diameter.

Model Simulation of Diurnal Vertical Migration Patterns of Different-Sized Colonies of Microcystis Employing a Particle Trajectory Approach.

PubMed

Chien, Yu Ching; Wu, Shian Chee; Chen, Wan Ching; Chou, Chih Chung

2013-04-01

Microcystis , a genus of potentially harmful cyanobacteria, is known to proliferate in stratified freshwaters due to its capability to change cell density and regulate buoyancy. In this study, a trajectory model was developed to simulate the cell density change and spatial distribution of Microcystis cells with nonuniform colony sizes. Simulations showed that larger colonies migrate to the near-surface water layer during the night to effectively capture irradiation and become heavy enough to sink during daytime. Smaller-sized colonies instead took a longer time to get to the surface. Simulation of the diurnally varying Microcystis population profile matched the observed pattern in the field when the radii of the multisized colonies were in a beta distribution. This modeling approach is able to take into account the history of cells by keeping track of their positions and properties, such as cell density and the sizes of colonies. It also serves as the basis for further developmental modeling of phytoplanktons that are forming colonies and changing buoyancy.

IRAS galaxies versus POTENT mass - Density fields, biasing, and Omega

NASA Technical Reports Server (NTRS)

Dekel, Avishai; Bertschinger, Edmund; Yahil, Amos; Strauss, Michael A.; Davis, Marc; Huchra, John P.

1993-01-01

A comparison of the galaxy density field extracted from a complete redshift survey of IRAS galaxies brighter than 1.936 Jy with the mass-density field reconstructed by the POTENT procedure from the observed peculiar velocities of 493 objects is presented. A strong correlation is found between the galaxy and mass-density fields; both feature the Great Attractor, part of the Perseus-Pisces supercluster, and the large void between them. Monte Carlo noise simulations show that the data are consistent with the hypotheses that the smoothed fluctuations of galaxy and mass densities at each point are proportional to each other with the 'biasing' factor of IRAS galaxies, b(I), and that the peculiar velocity field is related to the mass-density field as expected according to the gravitational instability theory. Under these hypotheses, the two density fields can be related by specifying b(I) and the cosmological density parameter, Omega.

Topology and geometry of the dark matter web

NASA Astrophysics Data System (ADS)

Ramachandra, Nesar; Shandarin, Sergei

2017-01-01

Topological connections in the single-streaming voids and multi-streaming filaments and walls reveal a cosmic web structure different from traditional mass density fields. A single void structure not only percolates the multi-stream field in all the directions, but also occupies over 99 per cent of all the single-streaming regions. Sub-grid analyses on scales smaller than simulation resolution reveal tiny pockets of voids that are isolated by membranes of the structure. For the multi-streaming excursion sets, the percolating structure is much thinner than the filaments in over-density excursion approach. We also introduce, for the first time, a framework to detect dark matter haloes in multi-stream fields. Closed compact regions hosting local maxima of the multi-stream field are detected using local geometrical conditions and properties of the Lagrangian sub-manifold. All the halo particles are guaranteed to be completely outside void regions of the Universe. Majority of the halo candidates are embedded in the largest structure that percolates the entire volume. The University of Kansas FY 2017 Competition General Research Fund, GRF Award 2301155.

Rapid assessment of rice seed availability for wildlife in harvested fields

USGS Publications Warehouse

Halstead, B.J.; Miller, M.R.; Casazza, Michael L.; Coates, P.S.; Farinha, M.A.; Benjamin, Gustafson K.; Yee, J.L.; Fleskes, J.P.

2011-01-01

Rice seed remaining in commercial fields after harvest (waste rice) is a critical food resource for wintering waterfowl in rice-growing regions of North America. Accurate and precise estimates of the seed mass density of waste rice are essential for planning waterfowl wintering habitat extents and management. In the Sacramento Valley of California, USA, the existing method for obtaining estimates of availability of waste rice in harvested fields produces relatively precise estimates, but the labor-, time-, and machineryintensive process is not practical for routine assessments needed to examine long-term trends in waste rice availability. We tested several experimental methods designed to rapidly derive estimates that would not be burdened with disadvantages of the existing method. We first conducted a simulation study of the efficiency of each method and then conducted field tests. For each approach, methods did not vary in root mean squared error, although some methods did exhibit bias for both simulations and field tests. Methods also varied substantially in the time to conduct each sample and in the number of samples required to detect a standard trend. Overall, modified line-intercept methods performed well for estimating the density of rice seeds. Waste rice in the straw, although not measured directly, can be accounted for by a positive relationship with density of rice on the ground. Rapid assessment of food availability is a useful tool to help waterfowl managers establish and implement wetland restoration and agricultural habitat-enhancement goals for wintering waterfowl. ?? 2011 The Wildlife Society.

Links between soil properties and steady-state solute transport through cultivated topsoil at the field scale

NASA Astrophysics Data System (ADS)

Koestel, J. K.; Norgaard, T.; Luong, N. M.; Vendelboe, A. L.; Moldrup, P.; Jarvis, N. J.; Lamandé, M.; Iversen, B. V.; Wollesen de Jonge, L.

2013-02-01

It is known that solute transport through soil is heterogeneous at all spatial scales. However, little data are available to allow quantification of these heterogeneities at the field scale or larger. In this study, we investigated the spatial patterns of soil properties, hydrologic state variables, and tracer breakthrough curves (BTCs) at the field scale for the inert solute transport under a steady-state irrigation rate which produced near-saturated conditions. Sixty-five undisturbed soil columns approximately 20 cm in height and diameter were sampled from the loamy topsoil of an agricultural field site in Silstrup (Denmark) at a sampling distance of approximately 15 m (with a few exceptions), covering an area of approximately 1 ha (60 m × 165 m). For 64 of the 65 investigated soil columns, we observed BTC shapes indicating a strong preferential transport. The strength of preferential transport was positively correlated with the bulk density and the degree of water saturation. The latter suggests that preferential macropore transport was the dominating transport process. Increased bulk densities were presumably related with a decrease in near-saturated hydraulic conductivities and as a consequence to larger water saturation and the activation of larger macropores. Our study provides further evidence that it should be possible to estimate solute transport properties from soil properties such as soil texture or bulk density. We also demonstrated that estimation approaches established for the column scale have to be upscaled when applied to the field scale or larger.

Heat tracer test in an alluvial aquifer: Field experiment and inverse modelling

NASA Astrophysics Data System (ADS)

Klepikova, Maria; Wildemeersch, Samuel; Hermans, Thomas; Jamin, Pierre; Orban, Philippe; Nguyen, Frédéric; Brouyère, Serge; Dassargues, Alain

2016-09-01

Using heat as an active tracer for aquifer characterization is a topic of increasing interest. In this study, we investigate the potential of using heat tracer tests for characterization of a shallow alluvial aquifer. A thermal tracer test was conducted in the alluvial aquifer of the Meuse River, Belgium. The tracing experiment consisted in simultaneously injecting heated water and a dye tracer in an injection well and monitoring the evolution of groundwater temperature and tracer concentration in the pumping well and in measurement intervals. To get insights in the 3D characteristics of the heat transport mechanisms, temperature data from a large number of observation wells closely spaced along three transects were used. Temperature breakthrough curves in observation wells are contrasted with what would be expected in an ideal layered aquifer. They reveal strongly unequal lateral and vertical components of the transport mechanisms. The observed complex behavior of the heat plume is explained by the groundwater flow gradient on the site and heterogeneities in the hydraulic conductivity field. Moreover, due to high injection temperatures during the field experiment a temperature-induced fluid density effect on heat transport occurred. By using a flow and heat transport numerical model with variable density coupled with a pilot point approach for inversion of the hydraulic conductivity field, the main preferential flow paths were delineated. The successful application of a field heat tracer test at this site suggests that heat tracer tests is a promising approach to image hydraulic conductivity field. This methodology could be applied in aquifer thermal energy storage (ATES) projects for assessing future efficiency that is strongly linked to the hydraulic conductivity variability in the considered aquifer.

Magnetic field effects on charge structure factors of gapped graphene structure

NASA Astrophysics Data System (ADS)

Rezania, Hamed; Tawoose, Nasrin

2018-02-01

We present the behaviors of dynamical and static charge susceptibilities of undoped gapped graphene using the Green's function approach in the context of tight binding model Hamiltonian. Specially, the effects of magnetic field on the plasmon modes of gapped graphene structure are investigated via calculating correlation function of charge density operators. Our results show the increase of magnetic field leads to disappear high frequency plasmon mode for gapped case. We also show that low frequency plasmon mode has not affected by increase of magnetic field and chemical potential. Finally the temperature dependence of static charge structure factor of gapp graphene structure is studied. The effects of both magnetic field and gap parameter on the static structure factor are discusses in details.

Properties of nuclear matter from macroscopic-microscopic mass formulas

NASA Astrophysics Data System (ADS)

Wang, Ning; Liu, Min; Ou, Li; Zhang, Yingxun

2015-12-01

Based on the standard Skyrme energy density functionals together with the extended Thomas-Fermi approach, the properties of symmetric and asymmetric nuclear matter represented in two macroscopic-microscopic mass formulas: Lublin-Strasbourg nuclear drop energy (LSD) formula and Weizsäcker-Skyrme (WS*) formula, are extracted through matching the energy per particle of finite nuclei. For LSD and WS*, the obtained incompressibility coefficients of symmetric nuclear matter are K∞ = 230 ± 11 MeV and 235 ± 11 MeV, respectively. The slope parameter of symmetry energy at saturation density is L = 41.6 ± 7.6 MeV for LSD and 51.5 ± 9.6 MeV for WS*, respectively, which is compatible with the liquid-drop analysis of Lattimer and Lim [4]. The density dependence of the mean-field isoscalar and isovector effective mass, and the neutron-proton effective masses splitting for neutron matter are simultaneously investigated. The results are generally consistent with those from the Skyrme Hartree-Fock-Bogoliubov calculations and nucleon optical potentials, and the standard deviations are large and increase rapidly with density. A better constraint for the effective mass is helpful to reduce uncertainties of the depth of the mean-field potential.

Ecologically relevant levels of multiple, common marine stressors suggest antagonistic effects.

PubMed

Lange, Rolanda; Marshall, Dustin

2017-07-24

Stressors associated with global change will be experienced simultaneously and may act synergistically, so attempts to estimate the capacity of marine systems to cope with global change requires a multi-stressor approach. Because recent evidence suggests that stressor effects can be context-dependent, estimates of how stressors are experienced in ecologically realistic settings will be particularly valuable. To enhance our understanding of the interplay between environmental effects and the impact of multiple stressors from both natural and anthropogenic sources, we conducted a field experiment. We explored the impact of multiple, functionally varied stressors from both natural and anthropogenic sources experienced during early life history in a common sessile marine invertebrate, Bugula neritina. Natural spatial environmental variation induced differences in conspecific densities, allowing us to test for density-driven context-dependence of stressor effects. We indeed found density-dependent effects. Under high conspecific density, individual survival increased, which offset part of the negative effects of experiencing stressors. Experiencing multiple stressors early in life history translated to a decreased survival in the field, albeit the effects were not as drastic as we expected: our results are congruent with antagonistic stressor effects. We speculate that when individual stressors are more subtle, stressor synergies become less common.

Using multi-spectral imagery to detect and map stress induced by Russian wheat aphid

NASA Astrophysics Data System (ADS)

Backoulou, Georges Ferdinand

Scope and Method of Study. The rationale of this study was to assess the stress in wheat field induced by the Russian wheat aphid using multispectral imagery. The study was conducted to (a) determine the relationship between RWA and edaphic and topographic factors; (b) identify and quantify the spatial pattern of RWA infestation within wheat fields; (c) differentiate the stress induced by RWA from other stress causing factors. Data used for the analysis included RWA population density from the wheat field in, Texas, Colorado, Wyoming, and Nebraska, Digital Elevation Model from the Unites States Geological Survey (USGS), soil data from the Soil Survey Geographic database (SSURGO), and multispectral imagery acquired in the panhandle of Oklahoma. Findings and Conclusions. The study revealed that the population density of the Russian wheat aphid was related to topographic and edaphic factors. Slope and sand were predictor variables that were positively related to the density of RWA at the field level. The study has also demonstrated that stress induced by the RWA has a specific spatial pattern that can be distinguished from other stress causing factors using a combination of landscape metrics and topographic and edaphic characteristics of wheat fields. Further field-based studies using multispectral imagery and spatial pattern analysis are suggested. The suggestions require acquiring biweekly multispectral imagery and collecting RWA, topographic and edaphic data at the sampling points during the phonological growth development of wheat plants. This is an approach that may pretend to have great potential for site specific technique for the integrated pest management.

A viable dipole magnet concept with REBCO CORC® wires and further development needs for high-field magnet applications

NASA Astrophysics Data System (ADS)

Wang, Xiaorong; Caspi, Shlomo; Dietderich, Daniel R.; Ghiorso, William B.; Gourlay, Stephen A.; Higley, Hugh C.; Lin, Andy; Prestemon, Soren O.; van der Laan, Danko; Weiss, Jeremy D.

2018-04-01

REBCO coated conductors maintain a high engineering current density above 16 T at 4.2 K. That fact will significantly impact markets of various magnet applications including high-field magnets for high-energy physics and fusion reactors. One of the main challenges for the high-field accelerator magnet is the use of multi-tape REBCO cables with high engineering current density in magnet development. Several approaches developing high-field accelerator magnets using REBCO cables are demonstrated. In this paper, we introduce an alternative concept based on the canted cos θ (CCT) magnet design using conductor on round core (CORC®) wires that are wound from multiple REBCO tapes with a Cu core. We report the development and test of double-layer three-turn CCT dipole magnets using CORC® wires at 77 and 4.2 K. The scalability of the CCT design allowed us to effectively develop and demonstrate important magnet technology features such as coil design, winding, joints and testing with minimum conductor lengths. The test results showed that the CCT dipole magnet using CORC® wires was a viable option in developing a REBCO accelerator magnet. One of the critical development needs is to increase the engineering current density of the 3.7 mm diameter CORC® wire to 540 A mm-2 at 21 T, 4.2 K and to reduce the bending radius to 15 mm. This would enable a compact REBCO dipole insert magnet to generate a 5 T field in a background field of 16 T at 4.2 K.

Electronic structure and Fermi surface topology of WTe2 in a magnetic field

NASA Astrophysics Data System (ADS)

Krishna, Jyoti; Maitra, T.

2018-05-01

Two dimensional (2D) layered transition metal dichalcogenides (TMDs) have recently become the foremost candidate for future electronic device applications overcoming graphene as latter has no bandgap which limits some of the applications. WTe2 is one such TMD whose magnetoresistance (MR) continue to increase with magnetic field without any indication of saturation. Inspired by this, we have theoretically investigated the material using first principle density functional theory (DFT) approach to study the effect of magnetic field on electronic structure of the compound. The magnetic field is seen to enhance the hole pockets' size along Γ-Z direction, which brings in significant change in the Fermi surface topology.

Small Layer-wound ReBCO Solenoids

NASA Astrophysics Data System (ADS)

Polyakov, A. V.; Shcherbakov, V. I.; Shevchenko, S. A.; Surin, M. I.

The development of the next generation of high field superconducting magnet systems demands studies of new technological approach for its internal sections. Several small HTS solenoids (21 mm inner diameter, 32 layers) were fabricated by layer-winding technique from SuperPower type SCS-4050 ReBCO wire insulated by polyimide wrapping. Different designs of external and internal joints also were also tested. The highest field generated by HTS coil was 2.4 T in a 10 T background field (total field was 12.4 T) at 4.2 K and achieved current density in the coil was 498 A/mm2. The results will be used in development of HTS inner sections for 25 T superconducting magnet.

Effects of the local structure dependence of evaporation fields on field evaporation behavior

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

Yao, Lan; Marquis, Emmanuelle A., E-mail: emarq@umich.edu; Withrow, Travis

2015-12-14

Accurate three dimensional reconstructions of atomic positions and full quantification of the information contained in atom probe microscopy data rely on understanding the physical processes taking place during field evaporation of atoms from needle-shaped specimens. However, the modeling framework for atom probe microscopy has only limited quantitative justification. Building on the continuum field models previously developed, we introduce a more physical approach with the selection of evaporation events based on density functional theory calculations. This model reproduces key features observed experimentally in terms of sequence of evaporation, evaporation maps, and depth resolution, and provides insights into the physical limit formore » spatial resolution.« less

Bound States and the Third Harmonic Generation in an Electric Field Biased Semi-parabolic Quantum Well

NASA Astrophysics Data System (ADS)

Zhang, Li; Xie, Hong-Jing

2003-11-01

Within the framework of the compact density matrix approach, the third-harmonic generation (THG) in an electric-field-biased semi-parabolic quantum well (QW) has been deduced and investigated. Via variant of displacement harmonic oscillation, the exact electronic states in the semi-parabolic QW with an applied electric field have also been obtained and discussed. Numerical results on typical GaAs material reveal that, electric fields and confined potential frequency of semi-parabolic QW have obvious influences on the energy levels of electronic states and the THG in the semi-parabolic QW systems. The project supported in part by Guangdong Provincial Natural Science Foundation of China

Multiple mobility edges in a 1D Aubry chain with Hubbard interaction in presence of electric field: Controlled electron transport

NASA Astrophysics Data System (ADS)

Saha, Srilekha; Maiti, Santanu K.; Karmakar, S. N.

2016-09-01

Electronic behavior of a 1D Aubry chain with Hubbard interaction is critically analyzed in presence of electric field. Multiple energy bands are generated as a result of Hubbard correlation and Aubry potential, and, within these bands localized states are developed under the application of electric field. Within a tight-binding framework we compute electronic transmission probability and average density of states using Green's function approach where the interaction parameter is treated under Hartree-Fock mean field scheme. From our analysis we find that selective transmission can be obtained by tuning injecting electron energy, and thus, the present model can be utilized as a controlled switching device.

Model Parameterization and P-wave AVA Direct Inversion for Young's Impedance

NASA Astrophysics Data System (ADS)

Zong, Zhaoyun; Yin, Xingyao

2017-05-01

AVA inversion is an important tool for elastic parameters estimation to guide the lithology prediction and "sweet spot" identification of hydrocarbon reservoirs. The product of the Young's modulus and density (named as Young's impedance in this study) is known as an effective lithology and brittleness indicator of unconventional hydrocarbon reservoirs. Density is difficult to predict from seismic data, which renders the estimation of the Young's impedance inaccurate in conventional approaches. In this study, a pragmatic seismic AVA inversion approach with only P-wave pre-stack seismic data is proposed to estimate the Young's impedance to avoid the uncertainty brought by density. First, based on the linearized P-wave approximate reflectivity equation in terms of P-wave and S-wave moduli, the P-wave approximate reflectivity equation in terms of the Young's impedance is derived according to the relationship between P-wave modulus, S-wave modulus, Young's modulus and Poisson ratio. This equation is further compared to the exact Zoeppritz equation and the linearized P-wave approximate reflectivity equation in terms of P- and S-wave velocities and density, which illustrates that this equation is accurate enough to be used for AVA inversion when the incident angle is within the critical angle. Parameter sensitivity analysis illustrates that the high correlation between the Young's impedance and density render the estimation of the Young's impedance difficult. Therefore, a de-correlation scheme is used in the pragmatic AVA inversion with Bayesian inference to estimate Young's impedance only with pre-stack P-wave seismic data. Synthetic examples demonstrate that the proposed approach is able to predict the Young's impedance stably even with moderate noise and the field data examples verify the effectiveness of the proposed approach in Young's impedance estimation and "sweet spots" evaluation.

Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum (Alq3): origin of Poole-Frenkel-type behavior.

PubMed

Nagata, Yuki; Lennartz, Christian

2008-07-21

The atomistic simulation of charge transfer process for an amorphous Alq(3) system is reported. By employing electrostatic potential charges, we calculate site energies and find that the standard deviation of site energy distribution is about twice as large as predicted in previous research. The charge mobility is calculated via the Miller-Abrahams formalism and the master equation approach. We find that the wide site energy distribution governs Poole-Frenkel-type behavior of charge mobility against electric field, while the spatially correlated site energy is not a dominant mechanism of Poole-Frenkel behavior in the range from 2x10(5) to 1.4x10(6) V/cm. Also we reveal that randomly meshed connectivities are, in principle, required to account for the Poole-Frenkel mechanism. Charge carriers find a zigzag pathway at low electric field, while they find a straight pathway along electric field when a high electric field is applied. In the space-charge-limited current scheme, the charge-carrier density increases with electric field strength so that the nonlinear behavior of charge mobility is enhanced through the strong charge-carrier density dependence of charge mobility.

Back in the saddle: large-deviation statistics of the cosmic log-density field

NASA Astrophysics Data System (ADS)

Uhlemann, C.; Codis, S.; Pichon, C.; Bernardeau, F.; Reimberg, P.

2016-08-01

We present a first principle approach to obtain analytical predictions for spherically averaged cosmic densities in the mildly non-linear regime that go well beyond what is usually achieved by standard perturbation theory. A large deviation principle allows us to compute the leading order cumulants of average densities in concentric cells. In this symmetry, the spherical collapse model leads to cumulant generating functions that are robust for finite variances and free of critical points when logarithmic density transformations are implemented. They yield in turn accurate density probability distribution functions (PDFs) from a straightforward saddle-point approximation valid for all density values. Based on this easy-to-implement modification, explicit analytic formulas for the evaluation of the one- and two-cell PDF are provided. The theoretical predictions obtained for the PDFs are accurate to a few per cent compared to the numerical integration, regardless of the density under consideration and in excellent agreement with N-body simulations for a wide range of densities. This formalism should prove valuable for accurately probing the quasi-linear scales of low-redshift surveys for arbitrary primordial power spectra.

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

Control of plasma stored energy for burn control using DIII-D in-vessel coils

DOE PAGES

Hawryluk, Richard J.; Eidietis, Nicholas W.; Grierson, Brian A.; ...

2015-04-09

A new approach has been experimentally demonstrated to control the stored energy by applying a non-axisymmetric magnetic field using the DIII-D in-vessel coils to modify the energy confinement time. In future burning plasma experiments as well as magnetic fusion energy power plants, various concepts have been proposed to control the fusion power. The fusion power in a power plant operating at high gain can be related to the plasma stored energy and hence, is a strong function of the energy confinement time. Thus, an actuator that modifies the confinement time can be used to adjust the fusion power. In relativelymore » low collisionality DIII-D discharges, the application of nonaxisymmetric magnetic fields results in a decrease in confinement time and density pumpout. Furthermore, gas puffing was used to compensate the density pumpout in the pedestal while control of the stored energy was demonstrated by the application of non-axisymmetric fields.« less

Grain growth in U–7Mo alloy: A combined first-principles and phase field study

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

Mei, Zhi-Gang; Liang, Linyun; Kim, Yeon Soo

2016-05-01

Grain size is an important factor in controlling the swelling behavior in irradiated U-Mo dispersion fuels. Increasing the grain size in UeMo fuel particles by heat treatment is believed to delay the fuel swelling at high fission density. In this work, a multiscale simulation approach combining first-principles calculation and phase field modeling is used to investigate the grain growth behavior in U-7Mo alloy. The density functional theory based first-principles calculations were used to predict the material properties of U-7Mo alloy. The obtained grain boundary energies were then adopted as an input parameter for mesoscale phase field simulations. The effects ofmore » annealing temperature, annealing time and initial grain structures of fuel particles on the grain growth in U-7Mo alloy were examined. The predicted grain growth rate compares well with the empirical correlation derived from experiments. (C) 2016 Elsevier B.V. All rights reserved.« less

Comparison of a 3-D CFD-DSMC Solution Methodology With a Wind Tunnel Experiment

NASA Technical Reports Server (NTRS)

Glass, Christopher E.; Horvath, Thomas J.

2002-01-01

A solution method for problems that contain both continuum and rarefied flow regions is presented. The methodology is applied to flow about the 3-D Mars Sample Return Orbiter (MSRO) that has a highly compressed forebody flow, a shear layer where the flow separates from a forebody lip, and a low density wake. Because blunt body flow fields contain such disparate regions, employing a single numerical technique to solve the entire 3-D flow field is often impractical, or the technique does not apply. Direct simulation Monte Carlo (DSMC) could be employed to solve the entire flow field; however, the technique requires inordinate computational resources for continuum and near-continuum regions, and is best suited for the wake region. Computational fluid dynamics (CFD) will solve the high-density forebody flow, but continuum assumptions do not apply in the rarefied wake region. The CFD-DSMC approach presented herein may be a suitable way to obtain a higher fidelity solution.

Multi-Detection Events, Probability Density Functions, and Reduced Location Area

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

Eslinger, Paul W.; Schrom, Brian T.

2016-03-01

Abstract Several efforts have been made in the Comprehensive Nuclear-Test-Ban Treaty (CTBT) community to assess the benefits of combining detections of radionuclides to improve the location estimates available from atmospheric transport modeling (ATM) backtrack calculations. We present a Bayesian estimation approach rather than a simple dilution field of regard approach to allow xenon detections and non-detections to be combined mathematically. This system represents one possible probabilistic approach to radionuclide event formation. Application of this method to a recent interesting radionuclide event shows a substantial reduction in the location uncertainty of that event.

Improved locality of the phase-field lattice-Boltzmann model for immiscible fluids at high density ratios

NASA Astrophysics Data System (ADS)

Fakhari, Abbas; Mitchell, Travis; Leonardi, Christopher; Bolster, Diogo

2017-11-01

Based on phase-field theory, we introduce a robust lattice-Boltzmann equation for modeling immiscible multiphase flows at large density and viscosity contrasts. Our approach is built by modifying the method proposed by Zu and He [Phys. Rev. E 87, 043301 (2013), 10.1103/PhysRevE.87.043301] in such a way as to improve efficiency and numerical stability. In particular, we employ a different interface-tracking equation based on the so-called conservative phase-field model, a simplified equilibrium distribution that decouples pressure and velocity calculations, and a local scheme based on the hydrodynamic distribution functions for calculation of the stress tensor. In addition to two distribution functions for interface tracking and recovery of hydrodynamic properties, the only nonlocal variable in the proposed model is the phase field. Moreover, within our framework there is no need to use biased or mixed difference stencils for numerical stability and accuracy at high density ratios. This not only simplifies the implementation and efficiency of the model, but also leads to a model that is better suited to parallel implementation on distributed-memory machines. Several benchmark cases are considered to assess the efficacy of the proposed model, including the layered Poiseuille flow in a rectangular channel, Rayleigh-Taylor instability, and the rise of a Taylor bubble in a duct. The numerical results are in good agreement with available numerical and experimental data.

Transverse Space-Charge Field-Induced Plasma Dynamics for Ultraintense Electron-Beam Characterization

NASA Astrophysics Data System (ADS)

Tarkeshian, R.; Vay, J. L.; Lehe, R.; Schroeder, C. B.; Esarey, E. H.; Feurer, T.; Leemans, W. P.

2018-04-01

Similarly to laser or x-ray beams, the interaction of sufficiently intense particle beams with neutral gases will result in the creation of plasma. In contrast to photon-based ionization, the strong unipolar field of a particle beam can generate a plasma where the electron population receives a large initial momentum kick and escapes, leaving behind unshielded ions. Measuring the properties of the ensuing Coulomb exploding ions—such as their kinetic energy distribution, yield, and spatial distribution—can provide information about the peak electric fields that are achieved in the electron beams. Particle-in-cell simulations and analytical models are presented for high-brightness electron beams of a few femtoseconds or even hundreds of attoseconds, and transverse beam sizes on the micron scale, as generated by today's free electron lasers. Different density regimes for the utilization as a potential diagnostics are explored, and the fundamental differences in plasma dynamical behavior for e-beam or photon-based ionization are highlighted. By measuring the dynamics of field-induced ions for different gas and beam densities, a lower bound on the beam charge density can be obtained in a single shot and in a noninvasive way. The exponential dependency of the ionization yield on the beam properties can provide unprecedented spatial and temporal resolution, at the submicrometer and subfemtosecond scales, respectively, offering a practical and powerful approach to characterizing beams from accelerators at the frontiers of performance.

Developments toward more accurate molecular modeling of liquids

NASA Astrophysics Data System (ADS)

Evans, Tom J.

2000-12-01

The general goal of this research has been to improve upon existing combined quantum mechanics/molecular mechanics (QM/MM) methodologies. Error weighting functions have been introduced into the perturbative Monte Carlo (PMC) method for use with QM/MM. The PMC approach, introduced earlier, provides a means to reduce the number of full self-consistent field (SCF) calculations in simulations using the QM/MM potential by evoking perturbation theory to calculate energy changes due to displacements of a MM molecule. This will allow the ab initio QM/MM approach to be applied to systems that require more advanced, computationally demanding treatments of the QM and/or MM regions. Efforts have also been made to improve the accuracy of the representation of the solvent molecules usually represented by MM force fields. Results from an investigation of the applicability of the embedded density functional theory (EDFT) for studying physical properties of solutions will be presented. In this approach, the solute wavefunction is solved self- consistently in the field of individually frozen electron-density solvent molecules. To test its accuracy, the potential curves for interactions between Li+, Cl- and H2O with a single frozen-density H 2O molecule in different orientations have been calculated. With the development of the more sophisticated effective fragment potential (EFP) representation of solvent molecules, a QM/EFP technique was created. This hybrid QM/EFP approach was used to investigate the solvation of Li + by small clusters of water, as a test case for larger ionic dusters. The EFP appears to provide an accurate representation of the strong interactions that exist between Li+ and H2O. With the QM/EFP methodology comes an increased computational expense, resulting in an even greater need to rely on the PMC approach. However, while including the PMC into the hybrid QM/EFP technique, it was discovered that the previous implementation of the PMC was done incorrectly, invalidating earlier test results. The PMC implementation was therefore reworked, and tests were performed to investigate the methods usefulness in reducing the computational load of these types of simulations. The results that were obtained while studying F-(H2O) and F-(H 2O)2 show that PMC can be used cautiously to increase computational efficiency.

Reconstructing the Initial Density Field of the Local Universe: Methods and Tests with Mock Catalogs

NASA Astrophysics Data System (ADS)

Wang, Huiyuan; Mo, H. J.; Yang, Xiaohu; van den Bosch, Frank C.

2013-07-01

Our research objective in this paper is to reconstruct an initial linear density field, which follows the multivariate Gaussian distribution with variances given by the linear power spectrum of the current cold dark matter model and evolves through gravitational instabilities to the present-day density field in the local universe. For this purpose, we develop a Hamiltonian Markov Chain Monte Carlo method to obtain the linear density field from a posterior probability function that consists of two components: a prior of a Gaussian density field with a given linear spectrum and a likelihood term that is given by the current density field. The present-day density field can be reconstructed from galaxy groups using the method developed in Wang et al. Using a realistic mock Sloan Digital Sky Survey DR7, obtained by populating dark matter halos in the Millennium simulation (MS) with galaxies, we show that our method can effectively and accurately recover both the amplitudes and phases of the initial, linear density field. To examine the accuracy of our method, we use N-body simulations to evolve these reconstructed initial conditions to the present day. The resimulated density field thus obtained accurately matches the original density field of the MS in the density range 0.3 \\lesssim \\rho /\\bar{\\rho } \\lesssim 20 without any significant bias. In particular, the Fourier phases of the resimulated density fields are tightly correlated with those of the original simulation down to a scale corresponding to a wavenumber of ~1 h Mpc-1, much smaller than the translinear scale, which corresponds to a wavenumber of ~0.15 h Mpc-1.

The chaotic regime of D-term inflation

NASA Astrophysics Data System (ADS)

Buchmüller, W.; Domcke, V.; Schmitz, K.

2014-11-01

We consider D-term inflation for small couplings of the inflaton to matter fields. Standard hybrid inflation then ends at a critical value of the inflaton field that exceeds the Planck mass. During the subsequent waterfall transition the inflaton continues its slow-roll motion, whereas the waterfall field rapidly grows by quantum fluctuations. Beyond the decoherence time, the waterfall field becomes classical and approaches a time-dependent minimum, which is determined by the value of the inflaton field and the self-interaction of the waterfall field. During the final stage of inflation, the effective inflaton potential is essentially quadratic, which leads to the standard predictions of chaotic inflation. The model illustrates how the decay of a false vacuum of GUT-scale energy density can end in a period of `chaotic inflation'.

A hierarchical model for estimating density in camera-trap studies

USGS Publications Warehouse

Royle, J. Andrew; Nichols, James D.; Karanth, K.Ullas; Gopalaswamy, Arjun M.

2009-01-01

Estimating animal density using capture–recapture data from arrays of detection devices such as camera traps has been problematic due to the movement of individuals and heterogeneity in capture probability among them induced by differential exposure to trapping.We develop a spatial capture–recapture model for estimating density from camera-trapping data which contains explicit models for the spatial point process governing the distribution of individuals and their exposure to and detection by traps.We adopt a Bayesian approach to analysis of the hierarchical model using the technique of data augmentation.The model is applied to photographic capture–recapture data on tigers Panthera tigris in Nagarahole reserve, India. Using this model, we estimate the density of tigers to be 14·3 animals per 100 km2 during 2004.Synthesis and applications. Our modelling framework largely overcomes several weaknesses in conventional approaches to the estimation of animal density from trap arrays. It effectively deals with key problems such as individual heterogeneity in capture probabilities, movement of traps, presence of potential ‘holes’ in the array and ad hoc estimation of sample area. The formulation, thus, greatly enhances flexibility in the conduct of field surveys as well as in the analysis of data, from studies that may involve physical, photographic or DNA-based ‘captures’ of individual animals.

Reporting Recommended Patch Density from Vehicle Panel Vibration Convergence Studies using both DAF and TBL Fits of the Spatial Correlation Function

NASA Technical Reports Server (NTRS)

Smith, Andrew M.; Davis, Robert Ben; LaVerde, Bruce T.; Jones, Douglas C.; Band, Jonathon L.

2012-01-01

Using the patch method to represent the continuous spatial correlation function of a phased pressure field over a structural surface is an approximation. The approximation approaches the continuous function as patches become smaller. Plotting comparisons of the approximation vs the continuous function may provide insight revealing: (1) For what patch size/density should the approximation be very good? (2) What the approximation looks like when it begins to break down? (3) What the approximation looks like when the patch size is grossly too large. Following these observations with a convergence study using one FEM may allow us to see the importance of patch density. We may develop insights that help us to predict sufficient patch density to provide adequate convergence for the intended purpose frequency range of interest

Influence of key processing parameters and seeding density effects of microencapsulated chondrocytes fabricated using electrohydrodynamic spraying.

PubMed

Gansau, Jennifer; Kelly, Lara; Buckley, Conor

2018-06-11

Cell delivery and leakage during injection remains a challenge for cell-based intervertebral disc regeneration strategies. Cellular microencapsulation may offer a promising approach to overcome these limitations by providing a protective niche during intradiscal injection. Electrohydrodynamic spraying (EHDS) is a versatile one-step approach for microencapsulation of cells using a high voltage electric field. The primary objective of this work was to characterise key processing parameters such as applied voltage (0, 5, 10 or 15kV), emitter needle gauge (21, 26 or 30G), alginate concentration (1, 2 or 3%) and flow rate (50, 100, 250 or 500 µl/min) to regulate the morphology of alginate microcapsules and subsequent cell viability when altering these parameters. The effect of initial cell seeding density (5, 10 and 20x10⁶ cells/ml) on subsequent matrix accumulation of microencapsulated articular chondrocytes was also evaluated. Results showed that increasing alginate concentration and thus viscosity increased overall microcapsule size but also affected the geometry towards ellipsoidal-shaped gels. Altering the electric field strength and needle diameter regulated microcapsule size towards a smaller diameter with increasing voltage and smaller needle diameter. Needle size did not appear to affect cell viability when operating with lower alginate concentrations (1% and 2%), although higher concentrations (3%) and thus higher viscosity hydrogels resulted in diminished viability with decreasing needle diameter. Increasing cell density resulted in decreased cell viability and a concomitant decrease in DNA content, perhaps due to competing nutrient demands as a result of more closely packed cells. However, higher cell densities resulted in increased levels of extracellular matrix accumulated. Overall, this work highlights the potential of EHDS as a controllable and versatile approach to fabricate microcapsules for injectable delivery which can be used in a variety of applications such as drug development or cell therapies. . © 2018 IOP Publishing Ltd.

An LES-PBE-PDF approach for modeling particle formation in turbulent reacting flows

NASA Astrophysics Data System (ADS)

Sewerin, Fabian; Rigopoulos, Stelios

2017-10-01

Many chemical and environmental processes involve the formation of a polydispersed particulate phase in a turbulent carrier flow. Frequently, the immersed particles are characterized by an intrinsic property such as the particle size, and the distribution of this property across a sample population is taken as an indicator for the quality of the particulate product or its environmental impact. In the present article, we propose a comprehensive model and an efficient numerical solution scheme for predicting the evolution of the property distribution associated with a polydispersed particulate phase forming in a turbulent reacting flow. Here, the particulate phase is described in terms of the particle number density whose evolution in both physical and particle property space is governed by the population balance equation (PBE). Based on the concept of large eddy simulation (LES), we augment the existing LES-transported probability density function (PDF) approach for fluid phase scalars by the particle number density and obtain a modeled evolution equation for the filtered PDF associated with the instantaneous fluid composition and particle property distribution. This LES-PBE-PDF approach allows us to predict the LES-filtered fluid composition and particle property distribution at each spatial location and point in time without any restriction on the chemical or particle formation kinetics. In view of a numerical solution, we apply the method of Eulerian stochastic fields, invoking an explicit adaptive grid technique in order to discretize the stochastic field equation for the number density in particle property space. In this way, sharp moving features of the particle property distribution can be accurately resolved at a significantly reduced computational cost. As a test case, we consider the condensation of an aerosol in a developed turbulent mixing layer. Our investigation not only demonstrates the predictive capabilities of the LES-PBE-PDF model but also indicates the computational efficiency of the numerical solution scheme.

New Density Functional Approach for Solid-Liquid-Vapor Transitions in Pure Materials

NASA Astrophysics Data System (ADS)

Kocher, Gabriel; Provatas, Nikolas

2015-04-01

A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most quantitative features to date in PFC modeling of pure substances, and full consistency with thermodynamics in pressure-volume-temperature space is demonstrated. A method to control either the volume or the pressure of the system is also introduced. Nonequilibrium simulations show that 2- and 3-phase growth of solid, vapor, and liquid can be achieved, while our formalism also allows for a full range of pressure-induced transformations. This model opens up a new window for the study of pressure driven interactions of condensed phases with vapor, an experimentally relevant paradigm previously missing from phase field crystal theories.

Mean-field theory of differential rotation in density stratified turbulent convection

NASA Astrophysics Data System (ADS)

Rogachevskii, I.

2018-04-01

A mean-field theory of differential rotation in a density stratified turbulent convection has been developed. This theory is based on the combined effects of the turbulent heat flux and anisotropy of turbulent convection on the Reynolds stress. A coupled system of dynamical budget equations consisting in the equations for the Reynolds stress, the entropy fluctuations and the turbulent heat flux has been solved. To close the system of these equations, the spectral approach, which is valid for large Reynolds and Péclet numbers, has been applied. The adopted model of the background turbulent convection takes into account an increase of the turbulence anisotropy and a decrease of the turbulent correlation time with the rotation rate. This theory yields the radial profile of the differential rotation which is in agreement with that for the solar differential rotation.

Strong flux pinning at 4.2 K in SmBa2Cu3O y coated conductors with BaHfO3 nanorods controlled by low growth temperature

NASA Astrophysics Data System (ADS)

Miura, S.; Tsuchiya, Y.; Yoshida, Y.; Ichino, Y.; Awaji, S.; Matsumoto, K.; Ibi, A.; Izumi, T.

2017-08-01

In order to apply REBa2Cu3O y (REBCO, RE = rare earth elements or Y) coated conductors in high magnetic field, coil-based applications, the isotropic improvement of their critical current performance with respect to the directions of the magnetic field under these operating conditions is required. Most applications operate at temperatures lower than 50 K and magnetic fields over 2 T. In this study, the improvement of critical current density (J c) performance for various applied magnetic field directions was achieved by controlling the nanostructure of the BaHfO3 (BHO)-doped SmBa2Cu3O y (SmBCO) films on metallic substrates. The corresponding minimum J c value of the films at 40 K under an applied 3 T field was 5.2 MA cm-2, which is over ten times higher than that of a fully optimized Nb-Ti wire at 4.2 K. At 4.2 K, under a 17.5 T field, a flux pinning force density of 1.4 TN m-3 for B//c was realized; this value is among the highest values reported for REBCO films to date. More importantly, the F p for B//c corresponds to the minimum value for various applied magnetic field directions. We investigated the dominant flux pinning centers of films at 4.2 K using the anisotropic scaling approach based on the effective mass model. The dominant flux pinning centers are random pinning centers at 4.2 K, i.e., a high pinning performance was achieved by the high number density of random pins in the matrix of the BHO-doped SmBCO films.

Light-field camera-based 3D volumetric particle image velocimetry with dense ray tracing reconstruction technique

NASA Astrophysics Data System (ADS)

Shi, Shengxian; Ding, Junfei; New, T. H.; Soria, Julio

2017-07-01

This paper presents a dense ray tracing reconstruction technique for a single light-field camera-based particle image velocimetry. The new approach pre-determines the location of a particle through inverse dense ray tracing and reconstructs the voxel value using multiplicative algebraic reconstruction technique (MART). Simulation studies were undertaken to identify the effects of iteration number, relaxation factor, particle density, voxel-pixel ratio and the effect of the velocity gradient on the performance of the proposed dense ray tracing-based MART method (DRT-MART). The results demonstrate that the DRT-MART method achieves higher reconstruction resolution at significantly better computational efficiency than the MART method (4-50 times faster). Both DRT-MART and MART approaches were applied to measure the velocity field of a low speed jet flow which revealed that for the same computational cost, the DRT-MART method accurately resolves the jet velocity field with improved precision, especially for the velocity component along the depth direction.

Quasiclassical analysis of vortex lattice states in Rashba noncentrosymmetric superconductors

NASA Astrophysics Data System (ADS)

Dan, Yuichiro; Ikeda, Ryusuke

2015-10-01

Vortex lattice states occurring in noncentrosymmetric superconductors with a spin-orbit coupling of Rashba type under a magnetic field parallel to the symmetry plane are examined by assuming the s -wave pairing case and in an approach combining the quasiclassical theory with the Landau level expansion of the superconducting order parameter. The resulting field-temperature phase diagrams include not only a discontinuous transition but a continuous crossover between different vortex lattice structures, and, further, a critical end point of a structural transition line is found at an intermediate field and a low temperature in the present approach. It is pointed out that the strange field dependence of the vortex lattice structure is a consequence of that of its anisotropy stemming from the Rashba spin-orbit coupling, and that the critical end point is related to the helical phase modulation peculiar to these materials in the ideal Pauli-limited case. Furthermore, calculation results on the local density of states detectable in STM experiments are also presented.

Towards understanding turbulent scalar mixing

NASA Technical Reports Server (NTRS)

Girimaji, Sharath S.

1992-01-01

In an effort towards understanding turbulent scalar mixing, we study the effect of molecular mixing, first in isolation and then by accounting for the effects of the velocity field. The chief motivation for this approach stems from the strong resemblance of the scalar probability density function (PDF) obtained from the scalar field evolving from the heat conduction equation that arises in a turbulent velocity field. However, the evolution of the scalar dissipation is different for the two cases. We attempt to account for these differences, which are due to the velocity field, using a Lagrangian frame analysis. After establishing the usefulness of this approach, we use the heat-conduction simulations (HCS), in lieu of the more expensive direct numerical simulations (DNS), to study many of the less understood aspects of turbulent mixing. Comparison between the HCS data and available models are made whenever possible. It is established that the beta PDF characterizes the evolution of the scalar PDF during mixing from all types of non-premixed initial conditions.

A Crystal Field Approach to Orbitally Degenerate SMMs: Beyond the Spin-Only Hamiltonian

NASA Astrophysics Data System (ADS)

Bhaskaran, Lakshmi; Marriott, Katie; Murrie, Mark; Hill, Stephen

Single-Molecule Magnets (SMMs) with large magnetization reversal barriers are promising candidates for high-density information storage. Recently, a large uniaxial magnetic anisotropy was observed for a mononuclear trigonal bipyramidal (TBP) [NiIICl3(Me-abco)2] SMM. High-field EPR studies analyzed on the basis of a spin-only Hamiltonian give ¦D¦>400 cm-1, which is close to the spin-orbit coupling parameter λ = 668 cm-1 for NiII, suggesting an orbitally degenerate ground state. The spin-only description is ineffective in this limit, necessitating the development of a model that includes the orbital moment. Here we describe a phenomenological approach that takes into account a full description of crystal field, electron-electron repulsion and spin-orbit coupling effects on the ground state of a NiII ion in a TBP coordination geometry. The model is in good agreement with the high-field EPR experiments, validating its use for spectroscopic studies of orbitally degenerate molecular nanomagnets. This work was supported by the NSF (DMR-1309463).

Nonlinear relativistic plasma resonance: Renormalization group approach

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

Metelskii, I. I., E-mail: metelski@lebedev.ru; Kovalev, V. F., E-mail: vfkvvfkv@gmail.com; Bychenkov, V. Yu., E-mail: bychenk@lebedev.ru

An analytical solution to the nonlinear set of equations describing the electron dynamics and electric field structure in the vicinity of the critical density in a nonuniform plasma is constructed using the renormalization group approach with allowance for relativistic effects of electron motion. It is demonstrated that the obtained solution describes two regimes of plasma oscillations in the vicinity of the plasma resonance— stationary and nonstationary. For the stationary regime, the spatiotemporal and spectral characteristics of the resonantly enhanced electric field are investigated in detail and the effect of the relativistic nonlinearity on the spatial localization of the energy ofmore » the plasma relativistic field is considered. The applicability limits of the obtained solution, which are determined by the conditions of plasma wave breaking in the vicinity of the resonance, are established and analyzed in detail for typical laser and plasma parameters. The applicability limits of the earlier developed nonrelativistic theories are refined.« less

Resistivity of the insulating phase approaching the 2D metal-insulator transition: the effect of spin polarization

NASA Astrophysics Data System (ADS)

Li, Shiqi; Sarachik, Myriam

We compare the resistivity of the dilute, strongly-interacting 2D electron system in the insulating phase of a silicon MOSFET for unpolarized electrons in the absence of magnetic field and in the presence of an in-plane magnetic field sufficient to fully polarize the electrons. In both cases the resistivity obeys Efros-Shklovskii variable range hopping ρ (T) =ρ0exp [(TES / T) 1 / 2 ] , with TES and 1 /ρ0 mapping onto each other provided one applies a shift reported earlier of the critical density nc with magnetic field: the transport properties of the insulator are the same for unpolarized and fully polarized electron spins. Interestingly, the parameters TES and 1 /ρ0 =σ0 are consistent with critical behavior approaching a metal-insulator transition. This work was supported by the National Science Foundation Grant DMR-1309008 and the Binational Science Foundation Grant 2012210.

Analytical and experimental investigation of the coaxial plasma gun for use as a particle accelerator

NASA Technical Reports Server (NTRS)

Shriver, E. L.

1972-01-01

The coaxial plasma accelerator for use as a projectile accelerator is discussed. The accelerator is described physically and analytically by solution of circuit equations, and by solving for the magnetic pressures which are formed by the j cross B vector forces on the plasma. It is shown that the plasma density must be increased if the accelerator is to be used as a projectile accelerator. Three different approaches to increasing plasma density are discussed. When a magnetic field containment scheme was used to increase the plasma density, glass beads of 0.66 millimeter diameter were accelerated to 7 to 8 kilometers per second velocities. Glass beads of smaller diameter were accelerated to more than twice this velocity.

Spatial Variability of Soil Physical Properties Obtained with Laboratory Methods and Their Relation to Field Electrical Resistivity Measurements

NASA Astrophysics Data System (ADS)

Dathe, A.; Nemes, A.; Bloem, E.; Patterson, M.; Gimenez, D.; Angyal, A.; Koestel, J. K.; Jarvis, N.

2017-12-01

Soil spatial heterogeneity plays a critical role for describing water and solute transport processes in the unsaturated zone. Although we have a sound understanding of the physical properties underlying this heterogeneity (like macropores causing preferential water flow), their quantification in a spatial context is still a challenge. To improve existing knowledge and modelling approaches we established a field experiment on an agriculturally used silty clay loam (Stagnosol) in SE Norway. Centimeter to decimeter scale heterogeneities were investigated in the field using electrical resistivity tomography (ERT) in a quasi-3D and a real 3D approach. More than 100 undisturbed soil samples were taken in the 2x1x1 m3plot investigated with 3D ERT to determine soil water retention, saturated and unsaturated hydraulic conductivities and bulk density in the laboratory. A subset of these samples was scanned at the computer tomography (CT) facility at the Swedish University of Agricultural Sciences in Uppsala, Sweden, with special emphasis on characterizing macroporosity. Results show that the ERT measurements captured the spatial distribution of bulk densities and reflected soil water contents. However, ERT could not resolve the large variation observed in saturated hydraulic conductivities from the soil samples. Saturated hydraulic conductivity was clearly related to the macroporosity visible in the CT scans obtained from the respective soil cores. Hydraulic conductivities close to saturation mainly changed with depths in the soil profile and therefore with bulk density. In conclusion, to quantify the spatial heterogeneity of saturated hydraulic conductivities scanning methods with a resolution smaller than the size of macropores have to be used. This is feasible only when the information obtained from for example CT scans of soil cores would be upscaled in a meaningful way.

Capturing contextual effects in spectro-temporal receptive fields.

PubMed

Westö, Johan; May, Patrick J C

2016-09-01

Spectro-temporal receptive fields (STRFs) are thought to provide descriptive images of the computations performed by neurons along the auditory pathway. However, their validity can be questioned because they rely on a set of assumptions that are probably not fulfilled by real neurons exhibiting contextual effects, that is, nonlinear interactions in the time or frequency dimension that cannot be described with a linear filter. We used a novel approach to investigate how a variety of contextual effects, due to facilitating nonlinear interactions and synaptic depression, affect different STRF models, and if these effects can be captured with a context field (CF). Contextual effects were incorporated in simulated networks of spiking neurons, allowing one to define the true STRFs of the neurons. This, in turn, made it possible to evaluate the performance of each STRF model by comparing the estimations with the true STRFs. We found that currently used STRF models are particularly poor at estimating inhibitory regions. Specifically, contextual effects make estimated STRFs dependent on stimulus density in a contrasting fashion: inhibitory regions are underestimated at lower densities while artificial inhibitory regions emerge at higher densities. The CF was found to provide a solution to this dilemma, but only when it is used together with a generalized linear model. Our results therefore highlight the limitations of the traditional STRF approach and provide useful recipes for how different STRF models and stimuli can be used to arrive at reliable quantifications of neural computations in the presence of contextual effects. The results therefore push the purpose of STRF analysis from simply finding an optimal stimulus toward describing context-dependent computations of neurons along the auditory pathway. Copyright © 2016 Elsevier B.V. All rights reserved.

Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.

PubMed

Liang, Wenkel; Chapman, Craig T; Ding, Feizhi; Li, Xiaosong

2012-03-01

A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. © 2012 American Chemical Society

Digital simulation of two-dimensional random fields with arbitrary power spectra and non-Gaussian probability distribution functions.

PubMed

Yura, Harold T; Hanson, Steen G

2012-04-01

Methods for simulation of two-dimensional signals with arbitrary power spectral densities and signal amplitude probability density functions are disclosed. The method relies on initially transforming a white noise sample set of random Gaussian distributed numbers into a corresponding set with the desired spectral distribution, after which this colored Gaussian probability distribution is transformed via an inverse transform into the desired probability distribution. In most cases the method provides satisfactory results and can thus be considered an engineering approach. Several illustrative examples with relevance for optics are given.

Microstructural comparison of the kinematics of discrete and continuum dislocations models

NASA Astrophysics Data System (ADS)

Sandfeld, Stefan; Po, Giacomo

2015-12-01

The Continuum Dislocation Dynamics (CDD) theory and the Discrete Dislocation Dynamics (DDD) method are compared based on concise mathematical formulations of the coarse graining of discrete data. A numerical tool for converting from a discrete to a continuum representation of a given dislocation configuration is developed, which allows to directly compare both simulation approaches based on continuum quantities (e.g. scalar density, geometrically necessary densities, mean curvature). Investigating the evolution of selected dislocation configurations within analytically given velocity fields for both DDD and CDD reveals that CDD contains a surprising number of important microstructural details.

A new approach to the current distribution in field cooled superconductors disks

NASA Astrophysics Data System (ADS)

Bernstein, P.; Colson, L.; Dupont, L.; Noudem, J.

2018-01-01

The Bean model considers that in field cooled superconducting cylinders with diameter R, the currents flow over all the thickness of the superconductor along circular paths, the minimum radius of which depends on the magnetizing field and the critical current density. A combination of trapped field and levitation force measurements reported recently has shown, however, that in YBCO and MgB2 disks the current flows in fact in a restricted region with thickness t of the superconductor. In this contribution, from measurements carried out on two YBCO and two MgB2 disks, we report the dependence on temperature of t and J p, the current density in this region, as well as that of the field trapped by the samples. The results confirm that t decreases as the temperature decreases. This behaviour is ascribed to the conservation of the magnetic energy stored in the superconductor, which depends on the magnetizing source and not on the measurement temperature. As a consequence, t behaves as {{J}{{p}}}-2/3, while the field trapped along the axis of the cylinder behaves as {{J}{{p}}}1/3. These claims are substantiated by the experimental results. The possibility that J p is equal to the depairing current is investigated.

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.

New developments in the field of high voltage and extra-high voltage cables

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

Jocteur, R.

1990-04-01

In this paper, the author presents the developments in progress at the present time in France concerning the high voltage (HV) and extra-high voltage (EHV) cables with synthetic insulation and their accessories up to the 500 kV range. The authors have adopted a maximum operating field strength approaching 16 kV/mm (405 V/mil) for low density polyethylene (LDPE) insulated cables. The on-going studies should allow to bring the maximum operating field strength for crosslinked polyethylene (XLPE) insulation from 7 to 10 kV/mm (180 to 255 V/mil) and cables could be manufactured more economically with this material.

Thermal corrections to the Casimir energy in a general weak gravitational field

NASA Astrophysics Data System (ADS)

Nazari, Borzoo

2016-12-01

We calculate finite temperature corrections to the energy of the Casimir effect of a two conducting parallel plates in a general weak gravitational field. After solving the Klein-Gordon equation inside the apparatus, mode frequencies inside the apparatus are obtained in terms of the parameters of the weak background. Using Matsubara’s approach to quantum statistical mechanics gravity-induced thermal corrections of the energy density are obtained. Well-known weak static and stationary gravitational fields are analyzed and it is found that in the low temperature limit the energy of the system increases compared to that in the zero temperature case.

A short review of theoretical and empirical models for characterization of optical materials doped with the transition metal and rare earth ions

NASA Astrophysics Data System (ADS)

Su, P.; Ma, C.-G.; Brik, M. G.; Srivastava, A. M.

2018-05-01

In this paper, a brief retrospective review of the main developments in crystal field theory is provided. We have examined how different crystal field models are applied to solve the problems that arise in the spectroscopy of optically active ions. Attention is focused on the joint application of crystal field and density functional theory (DFT) based models, which takes advantages of strong features of both individual approaches and allows for obtaining a complementary picture of the electronic properties of a doped crystal with impurity energy levels superimposed onto the host band structure.

Discontinuous finite element space-angle treatment of the first order linear Boltzmann transport equation with magnetic fields: Application to MRI-guided radiotherapy

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

St Aubin, J., E-mail: joel.st.aubin@albertahealthservices.ca; Keyvanloo, A.; Fallone, B. G.

Purpose: The advent of magnetic resonance imaging (MRI) guided radiotherapy systems demands the incorporation of the magnetic field into dose calculation algorithms of treatment planning systems. This is due to the fact that the Lorentz force of the magnetic field perturbs the path of the relativistic electrons, hence altering the dose deposited by them. Building on the previous work, the authors have developed a discontinuous finite element space-angle treatment of the linear Boltzmann transport equation to accurately account for the effects of magnetic fields on radiotherapy doses. Methods: The authors present a detailed description of their new formalism and comparemore » its accuracy to GEANT4 Monte Carlo calculations for magnetic fields parallel and perpendicular to the radiation beam at field strengths of 0.5 and 3 T for an inhomogeneous 3D slab geometry phantom comprising water, bone, and air or lung. The accuracy of the authors’ new formalism was determined using a gamma analysis with a 2%/2 mm criterion. Results: Greater than 98.9% of all points analyzed passed the 2%/2 mm gamma criterion for the field strengths and orientations tested. The authors have benchmarked their new formalism against Monte Carlo in a challenging radiation transport problem with a high density material (bone) directly adjacent to a very low density material (dry air at STP) where the effects of the magnetic field dominate collisions. Conclusions: A discontinuous finite element space-angle approach has been proven to be an accurate method for solving the linear Boltzmann transport equation with magnetic fields for cases relevant to MRI guided radiotherapy. The authors have validated the accuracy of this novel technique against GEANT4, even in cases of strong magnetic field strengths and low density air.« less

One-dimensional zinc oxide nanomaterials synthesis and photovoltaic applications

NASA Astrophysics Data System (ADS)

Weintraub, Benjamin A.

As humanly engineered materials systems approach the atomic scale, top-down manufacturing approaches breakdown and following nature's example, bottom-up or self-assembly methods have the potential to emerge as the dominant paradigm. Synthesis of one-dimensional nanomaterials takes advantage of such self-assembly manufacturing techniques, but until now most efforts have relied on high temperature vapor phase schemes which are limited in scalability and compatibility with organic materials. The solution-phase approach is an attractive low temperature alternative to overcome these shortcomings. To this end, this thesis is a study of the rationale solution-phase synthesis of ZnO nanowires and applications in photovoltaics. The following thesis goals have been achieved: rationale synthesis of a single ZnO nanowire on a polymer substrate without seeding, design of a wafer-scale technique to control ZnO nanowire array density using layer-by-layer polymers, determination of optimal nanowire field emitter density to maximize the field enhancement factor, design of bridged nanowires across metal electrodes to order to circumvent post-synthesis manipulation steps, electrical characterization of bridged nanowires, rationale solution-phase synthesis of long ZnO nanowires on optical fibers, fabrication of ZnO nanowire dye-sensitized solar cells on optical fibers, electrical and optical characterization of solar cell devices, comparison studies of 2-D versus 3-D nanowire dye-sensitized solar cell devices, and achievement of 6-fold solar cell power conversion efficiency enhancement using a 3-D approach. The thesis results have implications in nanomanufacturing scale-up and next generation photovoltaics.

A unified approach for the spatial enhancement of sound

NASA Astrophysics Data System (ADS)

Choi, Joung-Woo; Jang, Ji-Ho; Kim, Yang-Hann

2005-09-01

This paper aims to control the sound field spatially, so that the desired or target acoustic variable is enhanced within a zone where a listener is located. This is somewhat analogous to having manipulators that can draw sounds in any place. This also means that one can somehow see the controlled shape of sound in frequency or in real time. The former assures its practical applicability, for example, listening zone control for music. The latter provides a mean of analyzing sound field. With all these regards, a unified approach is proposed that can enhance selected acoustic variables using multiple sources. Three kinds of acoustic variables that have to do with magnitude and direction of sound field are formulated and enhanced. The first one, which has to do with the spatial control of acoustic potential energy, enables one to make a zone of loud sound over an area. Otherwise, one can control directional characteristic of sound field by controlling directional energy density, or one can enhance the magnitude and direction of sound at the same time by controlling acoustic intensity. Throughout various examples, it is shown that these acoustic variables can be controlled successfully by the proposed approach.

In Situ Observation of Chymotrypsin Catalytic Activity Change Actuated by Nonheating Low-Frequency Magnetic Field.

PubMed

Efremova, Maria V; Veselov, Maxim M; Barulin, Alexander V; Gribanovsky, Sergey L; Le-Deygen, Irina M; Uporov, Igor V; Kudryashova, Elena V; Sokolsky-Papkov, Marina; Majouga, Alexander G; Golovin, Yuri I; Kabanov, Alexander V; Klyachko, Natalia L

2018-04-24

Magnetomechanical modulation of biochemical processes is a promising instrument for bioengineering and nanomedicine. This work demonstrates two approaches to control activity of an enzyme, α-chymotrypsin immobilized on the surface of gold-coated magnetite magnetic nanoparticles (GM-MNPs) using a nonheating low-frequency magnetic field (LF MF). The measurement of the enzyme reaction rate was carried out in situ during exposure to the magnetic field. The first approach involves α-chymotrypsin-GM-MNPs conjugates, in which the enzyme undergoes mechanical deformations with the reorientation of the MNPs under LF MF (16-410 Hz frequency, 88 mT flux density). Such mechanical deformations result in conformational changes in α-chymotrypsin structure, as confirmed by infrared spectroscopy and molecular modeling, and lead to a 63% decrease of enzyme initial activity. The second approach involves an α-chymotrypsin-GM-MNPs/trypsin inhibitor-GM-MNPs complex, in which the activity of the enzyme is partially inhibited. In this case the reorientation of MNPs in the field leads to disruption of the enzyme-inhibitor complex and an almost 2-fold increase of enzyme activity. The results further demonstrate the utility of magnetomechanical actuation at the nanoscale for the remote modulation of biochemical reactions.

Stochastic density waves of granular flows: strong-intermittent dissipation fields with self-organization

NASA Astrophysics Data System (ADS)

Bershadskii, A.

1994-10-01

The quantitative (scaling) results of a recent lattice-gas simulation of granular flows [1] are interpreted in terms of Kolmogorov-Obukhov approach revised for strong space-intermittent systems. Renormalised power spectrum with exponent '-4/3' seems to be an universal spectrum of scalar fluctuations convected by stochastic velocity fields in dissipative systems with inverse energy transfer (some other laboratory and geophysic turbulent flows with this power spectrum as well as an analogy between this phenomenon and turbulent percolation on elastic backbone are pointed out).

Controllable synthesis of rice-shape Alq3 nanoparticles with single crystal structure

NASA Astrophysics Data System (ADS)

Xie, Wanfeng; Fan, Jihui; Song, Hui; Jiang, Feng; Yuan, Huimin; Wei, Zhixian; Ji, Ziwu; Pang, Zhiyong; Han, Shenghao

2016-10-01

We report the controllable growth of rice-shape nanoparticles of Alq3 by an extremely facile self-assembly approach. Possible mechanisms have been proposed to interpret the formation and controlled process of the single crystal nanoparticles. The field-emission performances (turn-on field 7 V μm-1, maximum current density 2.9 mA cm-2) indicate the potential application on miniaturized nano-optoelectronics devices of Alq3-based. This facile method can potentially be used for the controlled synthesis of other functional complexes and organic nanostructures.

A fast finite-difference algorithm for topology optimization of permanent magnets

NASA Astrophysics Data System (ADS)

Abert, Claas; Huber, Christian; Bruckner, Florian; Vogler, Christoph; Wautischer, Gregor; Suess, Dieter

2017-09-01

We present a finite-difference method for the topology optimization of permanent magnets that is based on the fast-Fourier-transform (FFT) accelerated computation of the stray-field. The presented method employs the density approach for topology optimization and uses an adjoint method for the gradient computation. Comparison to various state-of-the-art finite-element implementations shows a superior performance and accuracy. Moreover, the presented method is very flexible and easy to implement due to various preexisting FFT stray-field implementations that can be used.

Self-consistent Hartree-Fock RPA calculations in 208Pb

NASA Astrophysics Data System (ADS)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.

Accumulator for Low-Energy Laser-Cooled Particles

NASA Astrophysics Data System (ADS)

Mertes, Kevin; Walstrom, Peter; di Rosa, Michael; LANL Collaboration

2017-04-01

An accumulator builds phase-space density by use of a non-Hamiltonian process, thereby circumventing Liouville's theorem, which states that phase-space density is preserved in processes governed by Hamilton's equations. We have built an accumulator by a simple magneto-static cusp trap formed from two ring shaped permanent magnets. In traps with a central minimum of | B | , the stored particles are in a field-repelled (FR) Zeeman state, pushed away by | B | and oscillating about its minimum. After laser-cooling our particles and before entering the trap, we employ the non-hamiltonian process of optical pumping: A FR particle approaches the trap and climbs to the top of the confining potential with a finite velocity. There, it is switched to a field seeking (FS) state. As the switch does not change the velocity, the particle proceeds into the trap but continues to lose momentum because, now in the FS state, the particles sees the decreasing field as a potential hill to climb. Before it comes to a halt, the particle is switched back to a FR state for storage. The process repeats, building the trapped number and density. A simple consideration of potential and kinetic energies would show the trapped particles to have less kinetic energy than those injected. Los Alamos National Laboratory's Office of Laboratory Directed Research and Development.

Dielectric function and plasmons in graphene: A self-consistent-field calculation within a Markovian master equation formalism

DOE PAGES

Karimi, F.; Davoody, A. H.; Knezevic, I.

2016-05-12

We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is calculated by a self-consistent-field approach within a Markovian master equation formalism (SCF-MMEF) coupled with full-wave electromagnetic equations. The SCF-MMEF accurately accounts for several concurrent scattering mechanisms. The method captures interband electron-hole-pair generation, as well as the interband and intraband electron scattering with phonons and impurities. We employ the SCF-MMEF to calculate the dielectric function, complex conductivity, and loss function for supported graphene. From the loss-function maximum,more » we obtain plasmon dispersion and propagation length for different substrate types [nonpolar diamondlike carbon (DLC) and polar SiO 2 and hBN], impurity densities, carrier densities, and temperatures. Plasmons on the two polar substrates are suppressed below the highest surface phonon energy, while the spectrum is broad on the nonpolar DLC. Plasmon propagation lengths are comparable on polar and nonpolar substrates and are on the order of tens of nanometers, considerably shorter than previously reported. As a result, they improve with fewer impurities, at lower temperatures, and at higher carrier densities.« less

A hydrogen-ferric ion rebalance cell operating at low hydrogen concentrations for capacity restoration of iron-chromium redox flow batteries

NASA Astrophysics Data System (ADS)

Zeng, Y. K.; Zhao, T. S.; Zhou, X. L.; Zou, J.; Ren, Y. X.

2017-06-01

To eliminate the adverse impacts of hydrogen evolution on the capacity of iron-chromium redox flow batteries (ICRFBs) during the long-term operation and ensure the safe operation of the battery, a rebalance cell that reduces the excessive Fe(III) ions at the positive electrolyte by using the hydrogen evolved from the negative electrolyte is designed, fabricated and tested. The effects of the flow field, hydrogen concentration and H2/N2 mixture gas flow rate on the performance of the hydrogen-ferric ion rebalance cell have been investigated. Results show that: i) an interdigitated flow field based rebalance cell delivers higher limiting current densities than serpentine flow field based one does; ii) the hydrogen utilization can approach 100% at low hydrogen concentrations (≤5%); iii) the apparent exchange current density of hydrogen oxidation reaction in the rebalance cell is proportional to the square root of the hydrogen concentration at the hydrogen concentration from 1.3% to 50%; iv) a continuous rebalance process is demonstrated at the current density of 60 mA cm-2 and hydrogen concentration of 2.5%. Moreover, the cost analysis shows that the rebalance cell is just approximately 1% of an ICRFB system cost.

Use of an Inverse Method for Time Series to Estimate the Dynamics of and Management Strategies for the Box Jellyfish Carybdea marsupialis.

PubMed

Bordehore, Cesar; Fuentes, Verónica L; Segarra, Jose G; Acevedo, Melisa; Canepa, Antonio; Raventós, Josep

2015-01-01

Frequently, population ecology of marine organisms uses a descriptive approach in which their sizes and densities are plotted over time. This approach has limited usefulness for design strategies in management or modelling different scenarios. Population projection matrix models are among the most widely used tools in ecology. Unfortunately, for the majority of pelagic marine organisms, it is difficult to mark individuals and follow them over time to determine their vital rates and built a population projection matrix model. Nevertheless, it is possible to get time-series data to calculate size structure and densities of each size, in order to determine the matrix parameters. This approach is known as a "demographic inverse problem" and it is based on quadratic programming methods, but it has rarely been used on aquatic organisms. We used unpublished field data of a population of cubomedusae Carybdea marsupialis to construct a population projection matrix model and compare two different management strategies to lower population to values before year 2008 when there was no significant interaction with bathers. Those strategies were by direct removal of medusae and by reducing prey. Our results showed that removal of jellyfish from all size classes was more effective than removing only juveniles or adults. When reducing prey, the highest efficiency to lower the C. marsupialis population occurred when prey depletion affected prey of all medusae sizes. Our model fit well with the field data and may serve to design an efficient management strategy or build hypothetical scenarios such as removal of individuals or reducing prey. TThis This sdfsdshis method is applicable to other marine or terrestrial species, for which density and population structure over time are available.

On the applicability of the standard approaches for evaluating a neoclassical radial electric field in a tokamak edge region

DOE PAGES

Dorf, M. A.; Cohen, R. H.; Simakov, A. N.; ...

2013-08-27

The use of the standard approaches for evaluating a neoclassical radial electric field E r, i.e., the Ampere (or gyro-Poisson) equation, requires accurate calculation of the difference between the gyroaveraged electron and ion particle fluxes (or densities). In the core of a tokamak, the nontrivial difference appears only in high-order corrections to a local Maxwellian distribution due to the intrinsic ambipolarity of particle transport. The evaluation of such high-order corrections may be inconsistent with the accuracy of the standard long wavelength gyrokinetic equation (GKE), thus imposing limitations on the applicability of the standard approaches. However, in the edge of amore » tokamak, charge-exchange collisions with neutrals and prompt ion orbit losses can drive non-intrinsically ambipolar particle fluxes for which a nontrivial (E r-dependent) difference between the electron and ion fluxes appears already in a low order and can be accurately predicted by the long wavelength GKE. As a result, the parameter regimes where the radial electric field dynamics in the tokamak edge region is dominated by the non-intrinsically ambipolar processes, thus allowing for the use of the standard approaches, are discussed.« less

Polarizable atomic multipole X-ray refinement: application to peptide crystals

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

Schnieders, Michael J.; Fenn, Timothy D.; Howard Hughes Medical Institute

2009-09-01

A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time. Recent advances in computational chemistry have produced force fields based on a polarizable atomic multipole description of biomolecular electrostatics. In this work, the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field is applied to restrained refinement of molecular models against X-ray diffraction data from peptide crystals. A new formalism is also developed to compute anisotropic and aspherical structure factors using fast Fourier transformation (FFT) of Cartesian Gaussianmore » multipoles. Relative to direct summation, the FFT approach can give a speedup of more than an order of magnitude for aspherical refinement of ultrahigh-resolution data sets. Use of a sublattice formalism makes the method highly parallelizable. Application of the Cartesian Gaussian multipole scattering model to a series of four peptide crystals using multipole coefficients from the AMOEBA force field demonstrates that AMOEBA systematically underestimates electron density at bond centers. For the trigonal and tetrahedral bonding geometries common in organic chemistry, an atomic multipole expansion through hexadecapole order is required to explain bond electron density. Alternatively, the addition of interatomic scattering (IAS) sites to the AMOEBA-based density captured bonding effects with fewer parameters. For a series of four peptide crystals, the AMOEBA–IAS model lowered R{sub free} by 20–40% relative to the original spherically symmetric scattering model.« less

Double counting in the density functional plus dynamical mean-field theory of transition metal oxides

NASA Astrophysics Data System (ADS)

Dang, Hung

2015-03-01

Recently, the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) has become a widely-used beyond-mean-field approach for strongly correlated materials. However, not only is the correlation treated in DMFT but also in DFT to some extent, a problem arises as the correlation is counted twice in the DFT+DMFT framework. The correction for this problem is still not well-understood. To gain more understanding of this ``double counting'' problem, I provide a detailed study of the metal-insulator transition in transition metal oxides in the subspace of oxygen p and transition metal correlated d orbitals using DFT+DMFT. I will show that the fully charge self-consistent DFT+DMFT calculations with the standard ``fully-localized limit'' (FLL) double counting correction fail to predict correctly materials such as LaTiO3, LaVO3, YTiO3 and SrMnO3 as insulators. Investigations in a wide range of the p- d splitting, the d occupancy, the lattice structure and the double counting correction itself will be presented to understand the reason behind this failure. I will also show that if the double counting correction is chosen to reproduce the p- d splitting consistent with experimental data, the DFT+DMFT approach can still give reasonable results in comparison with experiments.

A numerical spectral approach to solve the dislocation density transport equation

NASA Astrophysics Data System (ADS)

Djaka, K. S.; Taupin, V.; Berbenni, S.; Fressengeas, C.

2015-09-01

A numerical spectral approach is developed to solve in a fast, stable and accurate fashion, the quasi-linear hyperbolic transport equation governing the spatio-temporal evolution of the dislocation density tensor in the mechanics of dislocation fields. The approach relies on using the Fast Fourier Transform algorithm. Low-pass spectral filters are employed to control both the high frequency Gibbs oscillations inherent to the Fourier method and the fast-growing numerical instabilities resulting from the hyperbolic nature of the transport equation. The numerical scheme is validated by comparison with an exact solution in the 1D case corresponding to dislocation dipole annihilation. The expansion and annihilation of dislocation loops in 2D and 3D settings are also produced and compared with finite element approximations. The spectral solutions are shown to be stable, more accurate for low Courant numbers and much less computation time-consuming than the finite element technique based on an explicit Galerkin-least squares scheme.

Diffuse interface modeling of three-phase contact line dynamics on curved boundaries: A lattice Boltzmann model for large density and viscosity ratios

NASA Astrophysics Data System (ADS)

Fakhari, Abbas; Bolster, Diogo

2017-04-01

We introduce a simple and efficient lattice Boltzmann method for immiscible multiphase flows, capable of handling large density and viscosity contrasts. The model is based on a diffuse-interface phase-field approach. Within this context we propose a new algorithm for specifying the three-phase contact angle on curved boundaries within the framework of structured Cartesian grids. The proposed method has superior computational accuracy compared with the common approach of approximating curved boundaries with stair cases. We test the model by applying it to four benchmark problems: (i) wetting and dewetting of a droplet on a flat surface and (ii) on a cylindrical surface, (iii) multiphase flow past a circular cylinder at an intermediate Reynolds number, and (iv) a droplet falling on hydrophilic and superhydrophobic circular cylinders under differing conditions. Where available, our results show good agreement with analytical solutions and/or existing experimental data, highlighting strengths of this new approach.

Hot and dense matter beyond relativistic mean field theory

NASA Astrophysics Data System (ADS)

Zhang, Xilin; Prakash, Madappa

2016-05-01

Properties of hot and dense matter are calculated in the framework of quantum hadrodynamics by including contributions from two-loop (TL) diagrams arising from the exchange of isoscalar and isovector mesons between nucleons. Our extension of mean field theory (MFT) employs the same five density-independent coupling strengths which are calibrated using the empirical properties at the equilibrium density of isospin-symmetric matter. Results of calculations from the MFT and TL approximations are compared for conditions of density, temperature, and proton fraction encountered in the study of core-collapse supernovae, young and old neutron stars, and mergers of compact binary stars. The TL results for the equation of state (EOS) of cold pure neutron matter at sub- and near-nuclear densities agree well with those of modern quantum Monte Carlo and effective field-theoretical approaches. Although the high-density EOS in the TL approximation for cold and β -equilibrated neutron-star matter is substantially softer than its MFT counterpart, it is able to support a 2 M⊙ neutron star required by recent precise determinations. In addition, radii of 1.4 M⊙ stars are smaller by ˜1 km than those obtained in MFT and lie in the range indicated by analysis of astronomical data. In contrast to MFT, the TL results also give a better account of the single-particle or optical potentials extracted from analyses of medium-energy proton-nucleus and heavy-ion experiments. In degenerate conditions, the thermal variables are well reproduced by results of Landau's Fermi-liquid theory in which density-dependent effective masses feature prominently. The ratio of the thermal components of pressure and energy density expressed as Γth=1 +(Pth/ɛth) , often used in astrophysical simulations, exhibits a stronger dependence on density than on proton fraction and temperature in both MFT and TL calculations. The prominent peak of Γth at supranuclear density found in MFT is, however, suppressed in TL calculations. This outcome is analogous to results of nonrelativistic models when exchange contributions from finite-range interactions are included in addition to those of contact interactions.

Density and beta limits in the Madison Symmetric Torus Reversed-Field Pinch

NASA Astrophysics Data System (ADS)

Caspary, Kyle Jonathan

Operational limits and the underlying physics are explored on the Madison Symmetric Torus (MST) Reversed-Field Pinch (RFP) using deuterium pellet fueling. The injection of a fast pellet provides a large source of fuel in the plasma edge upon impact with the vessel wall, capable of triggering density limit terminations for the full range of plasma current, up to 600 kA. As the pellet size and plasma density increase, approaching the empirical Greenwald limit, plasma degradation is observed in the form of current decay, increased magnetic activity in the edge and core, increased radiation and plasma cooling. The complete termination of the plasma is consistent with the Greenwald limit; however, a slightly smaller maximum density is observed in discharges without toroidal field reversal. The plasma beta is the ratio of the plasma pressure to the confining magnetic pressure. Beta limits are known to constrain other magnetic confinement devices, but no beta limit has yet been established on the RFP. On MST, the highest beta values are obtained in improved confinement discharges with pellet fueling. By using pellet injection to scan the plasma density during PPCD, we also achieve a scan of Ohmic input power due to the increase in plasma resistivity. We observe a factor of 3 or more increase in Ohmic power as we increase the density from 1*1019 to 3*10 19 m-3. Despite this increased Ohmic power, the electron contribution to beta is constant, suggesting a confinement limited beta for the RFP. The electrons and ions are classically well coupled in these cold, dense pellet fueled plasmas, so the increase in total beta at higher density is primarily due to the increased ion contribution. The interaction of pellet fueling and NBI heating is explored. Modeling of MST's neutral heating beam suggests an optimal density for beam power deposition of 2-3*1019 m-3. Low current, NBI heated discharges show evidence of an increased electron beta in this density range. Additionally, the fast ion population can enhance ablation as well as cause pellet deflection. Other exploratory experiments with the pellet injection system explore additional injection scenarios and expand the injector capabilities.

High energy density in PVDF nanocomposites using an optimized nanowire array.

PubMed

Guo, Ru; Luo, Hang; Liu, Weiwei; Zhou, Xuefan; Tang, Lin; Zhou, Kechao; Zhang, Dou

2018-06-22

TiO2 nanowire arrays are often utilized to prepare high performance polymer nanocomposites, however, the contribution to the energy density is limited due to their non-ferroelectric characteristics. A nanocomposite with an optimized nanowire array combining the ferroelectric properties of lead zirconate titanate (PZT) with TiO2, readily forming nanowires (denoted as a TiO2-P nanowire array), is prepared to enhance the permittivity. Poly(vinylidene fluoride) (PVDF) is used as the polymer matrix due to its high breakdown strength, e.g. 600-700 kV mm-1. As a result, the permittivity and breakdown electric field reach 53 at 1 kHz and 550 kV mm-1, respectively. Therefore, the nanocomposites achieve a higher discharge energy density of 12.4 J cm-3 with excellent cycle stability, which is the highest among nanocomposites based on a nanowire array as a filler in a PVDF matrix. This work provides not only a feasible approach to obtain high performance dielectric nanocomposites, but also a wide range of potential applications in the energy storage and energy harvesting fields.

Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

NASA Astrophysics Data System (ADS)

Murakami, Mitsuko; Zhang, G. P.; Chu, Shih-I.

2017-05-01

We present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M -shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

Development of practical high temperature superconducting wire for electric power application

NASA Technical Reports Server (NTRS)

Hawsey, Robert A.; Sokolowski, Robert S.; Haldar, Pradeep; Motowidlo, Leszek R.

1995-01-01

The technology of high temperature superconductivity has gone from beyond mere scientific curiousity into the manufacturing environment. Single lengths of multifilamentary wire are now produced that are over 200 meters long and that carry over 13 amperes at 77 K. Short-sample critical current densities approach 5 x 104 A/sq cm at 77 K. Conductor requirements such as high critical current density in a magnetic field, strain-tolerant sheathing materials, and other engineering properties are addressed. A new process for fabricating round BSCCO-2212 wire has produced wires with critical current densities as high as 165,000 A/sq cm at 4.2 K and 53,000 A/sq cm at 40 K. This process eliminates the costly, multiple pressing and rolling steps that are commonly used to develop texture in the wires. New multifilamentary wires with strengthened sheathing materials have shown improved yield strengths up to a factor of five better than those made with pure silver. Many electric power devices require the wire to be formed into coils for production of strong magnetic fields. Requirements for coils and magnets for electric power applications are described.

Optimizing molluscicide treatment strategies in different control stages of schistosomiasis in the People's Republic of China.

PubMed

Yang, Guo-Jing; Sun, Le-Ping; Hong, Qing-Biao; Zhu, Hong-Ru; Yang, Kun; Gao, Qi; Zhou, Xiao-Nong

2012-11-14

The application of chemical molluscicides is still one of the most effective measures for schistosomiasis control in P. R. China. By applying diverse molluscicide treatment scenarios on different snail densities in the field, we attempted to understand the cost-effectiveness of molluscicide application so as to prescribe an optimal management approach to control intermediate host snail Oncomelania hupensis under acceptable thresholds based on the goal of the National Schistosomiasis Control Programme. The molluscicidal field trial was carried out in the marshland of an island along the Yangtze River, Jiangsu province, P.R. China in October 2010. Three plots in the island representing low-density, medium-density and high-density groups were identified after the baseline survey on snail density. Each snail density plot was divided into four experimental units in which molluscicide (50% niclosamide ethanolamine salt wettable powder) was applied once, twice, trice and four times, respectively. The logistic regression model to correlate snail mortality rate with the covariates of number of molluscicidal treatment and snail density, and a linear regression model to investigate the relationship between cost-effectiveness and number of molluscicidal treatment as well as snail density were established. The study revealed that increase in the number of molluscicide treatments led to increased snail mortality across all three population density groups. The most cost-effective regimen was seen in the high snail density group with a single molluscicide treatment. For both high and low density groups, the more times molluscicide were applied, the less cost-effectiveness was. However, for the median density group, the level of cost-effectiveness for two applications was slightly higher than that in one time. We concluded that different stages of the national schistosomiasis control/elimination programme, namely morbidity control, transmission control and transmission interruption, should utilize different molluscicide treatment strategies to maximize cost-effectiveness.

Can't see the forest for the rice: factors influencing spatial variations in the density of trees in paddy fields in northeast Thailand.

PubMed

Watanabe, Moriaki; Vityakon, Patma; Rambo, A Terry

2014-02-01

The widespread presence of trees in paddy fields is a unique feature of Northeast Thailand's agricultural landscape. A survey of spatial variability in the density of trees in paddy fields in the Northeast Region was conducted utilizing high resolution satellite images and found that the mean density in the whole region was 12.1 trees/ha (varying from a high of 44.6 trees/ha to a low of 0.8 trees/ha). In general, tree densities are higher in the southeastern part of the region and much lower in the northern central part. Tree density was influenced by multiple factors including: (1) the history of land development, with more recently developed paddy fields having higher densities, (2) topography, with fields located at higher topographical positions having a higher mean density of trees, (3) access to natural forest resources, with fields in areas located close to natural forests having higher densities, (4) amount of annual rainfall, with fields in areas with higher average annual rainfall having higher tree densities, and (5) landholding size, with fields in areas with larger-sized landholdings having more trees. However, there is a considerable extent of co-variation among these factors. Although trees remain an important element of the paddy field landscape in the Northeast, it appears that their density has been declining in recent years. If this trend continues, then the vast "invisible forest" represented by trees in paddy fields may truly disappear, with negative consequences for the villagers' livelihoods, biodiversity conservation, and carbon sequestration in the rural ecosystem.

Random waves in the brain: Symmetries and defect generation in the visual cortex

NASA Astrophysics Data System (ADS)

Schnabel, M.; Kaschube, M.; Löwel, S.; Wolf, F.

2007-06-01

How orientation maps in the visual cortex of the brain develop is a matter of long standing debate. Experimental and theoretical evidence suggests that their development represents an activity-dependent self-organization process. Theoretical analysis [1] exploring this hypothesis predicted that maps at an early developmental stage are realizations of Gaussian random fields exhibiting a rigorous lower bound for their densities of topological defects, called pinwheels. As a consequence, lower pinwheel densities, if observed in adult animals, are predicted to develop through the motion and annihilation of pinwheel pairs. Despite of being valid for a large class of developmental models this result depends on the symmetries of the models and thus of the predicted random field ensembles. In [1] invariance of the orientation map's statistical properties under independent space rotations and orientation shifts was assumed. However, full rotation symmetry appears to be broken by interactions of cortical neurons, e.g. selective couplings between groups of neurons with collinear orientation preferences [2]. A recently proposed new symmetry, called shift-twist symmetry [3], stating that spatial rotations have to occur together with orientation shifts in order to be an appropriate symmetry transformation, is more consistent with this organization. Here we generalize our random field approach to this important symmetry class. We propose a new class of shift-twist symmetric Gaussian random fields and derive the general correlation functions of this ensemble. It turns out that despite strong effects of the shift-twist symmetry on the structure of the correlation functions and on the map layout the lower bound on the pinwheel densities remains unaffected, predicting pinwheel annihilation in systems with low pinwheel densities.

Protein Dynamics from NMR: The Slowly Relaxing Local Structure Analysis Compared with Model-Free Analysis

PubMed Central

Meirovitch, Eva; Shapiro, Yury E.; Polimeno, Antonino; Freed, Jack H.

2009-01-01

15N-1H spin relaxation is a powerful method for deriving information on protein dynamics. The traditional method of data analysis is model-free (MF), where the global and local N-H motions are independent and the local geometry is simplified. The common MF analysis consists of fitting single-field data. The results are typically field-dependent, and multi-field data cannot be fit with standard fitting schemes. Cases where known functional dynamics has not been detected by MF were identified by us and others. Recently we applied to spin relaxation in proteins the Slowly Relaxing Local Structure (SRLS) approach which accounts rigorously for mode-mixing and general features of local geometry. SRLS was shown to yield MF in appropriate asymptotic limits. We found that the experimental spectral density corresponds quite well to the SRLS spectral density. The MF formulae are often used outside of their validity ranges, allowing small data sets to be force-fitted with good statistics but inaccurate best-fit parameters. This paper focuses on the mechanism of force-fitting and its implications. It is shown that MF force-fits the experimental data because mode-mixing, the rhombic symmetry of the local ordering and general features of local geometry are not accounted for. Combined multi-field multi-temperature data analyzed by MF may lead to the detection of incorrect phenomena, while conformational entropy derived from MF order parameters may be highly inaccurate. On the other hand, fitting to more appropriate models can yield consistent physically insightful information. This requires that the complexity of the theoretical spectral densities matches the integrity of the experimental data. As shown herein, the SRLS densities comply with this requirement. PMID:16821820

Analysis of Mid-Latitude Plasma Density Irregularities in the Presence of Finite Larmor Radius Effects

NASA Astrophysics Data System (ADS)

Sotnikov, V. I.; Kim, T. C.; Mishin, E. V.; Kil, H.; Kwak, Y. S.; Paraschiv, I.

2017-12-01

Ionospheric irregularities cause scintillations of electromagnetic signals that can severely affect navigation and transionospheric communication, in particular during space storms. At mid-latitudes the source of F-region Field Aligned Irregularities (FAI) is yet to be determined. They can be created in enhanced subauroral flow channels (SAI/SUBS), where strong gradients of electric field, density and plasma temperature are present. Another important source of FAI is connected with Medium-scale travelling ionospheric disturbances (MSTIDs). Related shear flows and plasma density troughs point to interchange and Kelvin-Helmholtz type instabilities as a possible source of plasma irregularities. A model of nonlinear development of these instabilities based on the two-fluid hydrodynamic description with inclusion of finite Larmor radius effects will be presented. This approach allows to resolve density irregularities on the meter scale. A numerical code in C language to solve the derived nonlinear equations for analysis of interchange and flow velocity shear instabilities in the ionosphere was developed. This code will be used to analyze competition between interchange and Kelvin-Helmholtz instabilities in the mid-latitude region. The high-resolution simulations with continuous density and velocity profiles will be driven by the ambient conditions corresponding to the in situ data obtained during the 2016 Daejeon (Korea) and MU (Japan) radar campaign and data collected simultaneously by the Swarm satellites passed over Korea and Japan. PA approved #: 88ABW-2017-3641

Exploration of the Memory Effect on the Photon-Assisted Tunneling via a Single Quantum Dot:. a Generalized Floquet Theoretical Approach

NASA Astrophysics Data System (ADS)

Chen, Hsing-Ta; Ho, Tak-San; Chu, Shih-I.

The generalized Floquet approach is developed to study memory effect on electron transport phenomena through a periodically driven single quantum dot in an electrode-multi-level dot-electrode nanoscale quantum device. The memory effect is treated using a multi-function Lorentzian spectral density (LSD) model that mimics the spectral density of each electrode in terms of multiple Lorentzian functions. For the symmetric single-function LSD model involving a single-level dot, the underlying single-particle propagator is shown to be related to a 2×2 effective time-dependent Hamiltonian that includes both the periodic external field and the electrode memory effect. By invoking the generalized Van Vleck (GVV) nearly degenerate perturbation theory, an analytical Tien-Gordon-like expression is derived for arbitrary order multi-photon resonance d.c. tunneling current. Numerically converged simulations and the GVV analytical results are in good agreement, revealing the origin of multi-photon coherent destruction of tunneling and accounting for the suppression of the staircase jumps of d.c. current due to the memory effect. Specially, a novel blockade phenomenon is observed, showing distinctive oscillations in the field-induced current in the large bias voltage limit.

A Least-Squares Commutator in the Iterative Subspace Method for Accelerating Self-Consistent Field Convergence.

PubMed

Li, Haichen; Yaron, David J

2016-11-08

A least-squares commutator in the iterative subspace (LCIIS) approach is explored for accelerating self-consistent field (SCF) calculations. LCIIS is similar to direct inversion of the iterative subspace (DIIS) methods in that the next iterate of the density matrix is obtained as a linear combination of past iterates. However, whereas DIIS methods find the linear combination by minimizing a sum of error vectors, LCIIS minimizes the Frobenius norm of the commutator between the density matrix and the Fock matrix. This minimization leads to a quartic problem that can be solved iteratively through a constrained Newton's method. The relationship between LCIIS and DIIS is discussed. Numerical experiments suggest that LCIIS leads to faster convergence than other SCF convergence accelerating methods in a statistically significant sense, and in a number of cases LCIIS leads to stable SCF solutions that are not found by other methods. The computational cost involved in solving the quartic minimization problem is small compared to the typical cost of SCF iterations and the approach is easily integrated into existing codes. LCIIS can therefore serve as a powerful addition to SCF convergence accelerating methods in computational quantum chemistry packages.

Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive.

PubMed

Beauchamp, Kyle A; Behr, Julie M; Rustenburg, Ariën S; Bayly, Christopher I; Kroenlein, Kenneth; Chodera, John D

2015-10-08

Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the force field employed. Although experimental measurements of fundamental physical properties offer a straightforward approach for evaluating force field quality, the bulk of this information has been tied up in formats that are not machine-readable. Compiling benchmark data sets of physical properties from non-machine-readable sources requires substantial human effort and is prone to the accumulation of human errors, hindering the development of reproducible benchmarks of force-field accuracy. Here, we examine the feasibility of benchmarking atomistic force fields against the NIST ThermoML data archive of physicochemical measurements, which aggregates thousands of experimental measurements in a portable, machine-readable, self-annotating IUPAC-standard format. As a proof of concept, we present a detailed benchmark of the generalized Amber small-molecule force field (GAFF) using the AM1-BCC charge model against experimental measurements (specifically, bulk liquid densities and static dielectric constants at ambient pressure) automatically extracted from the archive and discuss the extent of data available for use in larger scale (or continuously performed) benchmarks. The results of even this limited initial benchmark highlight a general problem with fixed-charge force fields in the representation low-dielectric environments, such as those seen in binding cavities or biological membranes.

Plasma-gun-assisted field-reversed configuration formation in a conical θ-pinch

NASA Astrophysics Data System (ADS)

Weber, T. E.; Intrator, T. P.; Smith, R. J.

2015-04-01

Injection of plasma via an annular array of coaxial plasma guns during the pre-ionization phase of field-reversed configuration (FRC) formation is shown to catalyze the bulk ionization of a neutral gas prefill in the presence of a strong axial magnetic field and change the character of outward flux flow during field-reversal from a convective process to a much slower resistive diffusion process. This approach has been found to significantly improve FRC formation in a conical θ-pinch, resulting in a ˜350% increase in trapped flux at typical operating conditions, an expansion of accessible formation parameter space to lower densities and higher temperatures, and a reduction or elimination of several deleterious effects associated with the pre-ionization phase.

A method to describe inelastic gamma field distribution in neutron gamma density logging.

PubMed

Zhang, Feng; Zhang, Quanying; Liu, Juntao; Wang, Xinguang; Wu, He; Jia, Wenbao; Ti, Yongzhou; Qiu, Fei; Zhang, Xiaoyang

2017-11-01

Pulsed neutron gamma density logging (NGD) is of great significance for radioprotection and density measurement in LWD, however, the current methods have difficulty in quantitative calculation and single factor analysis for the inelastic gamma field distribution. In order to clarify the NGD mechanism, a new method is developed to describe the inelastic gamma field distribution. Based on the fast-neutron scattering and gamma attenuation, the inelastic gamma field distribution is characterized by the inelastic scattering cross section, fast-neutron scattering free path, formation density and other parameters. And the contribution of formation parameters on the field distribution is quantitatively analyzed. The results shows the contribution of density attenuation is opposite to that of inelastic scattering cross section and fast-neutron scattering free path. And as the detector-spacing increases, the density attenuation gradually plays a dominant role in the gamma field distribution, which means large detector-spacing is more favorable for the density measurement. Besides, the relationship of density sensitivity and detector spacing was studied according to this gamma field distribution, therefore, the spacing of near and far gamma ray detector is determined. The research provides theoretical guidance for the tool parameter design and density determination of pulsed neutron gamma density logging technique. Copyright © 2017 Elsevier Ltd. All rights reserved.

The Science and Technology Case for High-Field Fusion

NASA Astrophysics Data System (ADS)

Whyte, D.

2017-10-01

This review will focus on the origin, development and new opportunities of a strategy for fusion energy based on the high-field approach. In this approach confinement devices are designed at the maximum possible value of vacuum magnetic field strength, B. The integrated electrical, mechanical and cooling engineering challenges of high-field on coil (Bcoil) , large-bore electromagnets are examined for both copper and superconductor materials. These engineering challenges are confronted because of the profound science advantages provided by high-B, which are derived and reviewed: high fusion power density, B4, in compact devices, thermonuclear plasmas with significant stability margin, and, in tokamaks, access to higher plasma density. Two distinct high-field strategies emerged in the 1980's. The first was compact, cryogenically-cooled copper devices (BPX, IGNITOR, FIRE) with Bcoil>20 T, while the second was a large-volume, Nb3Sn superconductor device with Bcoil <12 T; with the second path exclusively chosen ca. 2000 with the ITER construction decision. The reasoning, advantages and challenges of that decision are discussed. Yet since that decision, a new opportunity has arisen: compact, Rare Earth Barium Copper Oxide (REBCO) superconductor-based devices with Bcoil >20 T; a strategy that essentially combines the best components of the two previous strategies. Recent activities examining the technology and science implications of this new strategy are reviewed. On the technology side, REBCO superconductors have now been used to produce Bcoil>40 T in small-bore electromagnets, enabled by rapid progress in manufactured REBCO conductor quality, coil modularity and flexible operating temperature range. Specific tokamak designs, over a range of aspect ratios, have been developed to take scientific advantage of these features in various ways, and will be described.

Structure of Weakly Charged Polyelectrolyte Brushes: Monomer Density Profiles

NASA Astrophysics Data System (ADS)

Borisov, O. V.; Zhulina, E. B.

1997-03-01

The internal structure (the monomer density profiles) of weakly charged polyelectrolyte brushes of different morphologies has been analyzed on the basis of the self-consistent-field approach. In contrast to previous studies based on the local electroneutrality approximation valid for sufficiently strongly charged or densely grafted (“osmotic") brushes we consider the opposite limit of sparse brushes which are unable to retain the counterions inside the brush. We have shown that an exact analytical solution of the SCF-equations is available in the case of a planar brush. In contrast to Gaussian monomer density profile known for “osmotic" polyelectrolyte brushes we have found that weakly charged brushes are characterized by constant monomer density. At the same time free ends of grafted polyions are distributed throughout the brush. Thus, the structural cross-over between polyelectrolyte “mushrooms" and dense brush regimes is established.

A new electron density model of the plasmasphere for operational applications and services

NASA Astrophysics Data System (ADS)

Jakowski, Norbert; Hoque, Mohammed Mainul

2018-03-01

The Earth's plasmasphere contributes essentially to total electron content (TEC) measurements from ground or satellite platforms. Furthermore, as an integral part of space weather, associated plasmaspheric phenomena must be addressed in conjunction with ionosphere weather monitoring by operational space weather services. For supporting space weather services and mitigation of propagation errors in Global Navigation Satellite Systems (GNSS) applications we have developed the empirical Neustrelitz plasmasphere model (NPSM). The model consists of an upper L shell dependent part and a lower altitude dependent part, both described by specific exponential decays. Here the McIllwain parameter L defines the geomagnetic field lines in a centered dipole model for the geomagnetic field. The coefficients of the developed approaches are successfully fitted to numerous electron density data derived from dual frequency GPS measurements on-board the CHAMP satellite mission from 2000 to 2005. The data are utilized for fitting up to the L shell L = 3 because a previous validation has shown a good agreement with IMAGE/RPI measurements up to this value. Using the solar radio flux index F10.7 as the only external parameter, the operation of the model is robust, with 40 coefficients fast and sufficiently accurate to be used as a background model for estimating TEC or electron density profiles in near real time GNSS applications and services. In addition to this, the model approach is sensitive to ionospheric coupling resulting in anomalies such as the Nighttime Winter Anomaly and the related Mid-Summer Nighttime Anomaly and even shows a slight plasmasphere compression of the dayside plasmasphere due to solar wind pressure. Modelled electron density and TEC values agree with estimates reported in the literature in similar cases.

Magnification bias as a novel probe for primordial magnetic fields

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

Camera, S.; Fedeli, C.; Moscardini, L., E-mail: stefano.camera@tecnico.ulisboa.pt, E-mail: cosimo.fedeli@oabo.inaf.it, E-mail: lauro.moscardini@unibo.it

2014-03-01

In this paper we investigate magnetic fields generated in the early Universe. These fields are important candidates at explaining the origin of astrophysical magnetism observed in galaxies and galaxy clusters, whose genesis is still by and large unclear. Compared to the standard inflationary power spectrum, intermediate to small scales would experience further substantial matter clustering, were a cosmological magnetic field present prior to recombination. As a consequence, the bias and redshift distribution of galaxies would also be modified. Hitherto, primordial magnetic fields (PMFs) have been tested and constrained with a number of cosmological observables, e.g. the cosmic microwave background radiation,more » galaxy clustering and, more recently, weak gravitational lensing. Here, we explore the constraining potential of the density fluctuation bias induced by gravitational lensing magnification onto the galaxy-galaxy angular power spectrum. Such an effect is known as magnification bias. Compared to the usual galaxy clustering approach, magnification bias helps in lifting the pathological degeneracy present amongst power spectrum normalisation and galaxy bias. This is because magnification bias cross-correlates galaxy number density fluctuations of nearby objects with weak lensing distortions of high-redshift sources. Thus, it takes advantage of the gravitational deflection of light, which is insensitive to galaxy bias but powerful in constraining the density fluctuation amplitude. To scrutinise the potentiality of this method, we adopt a deep and wide-field spectroscopic galaxy survey. We show that magnification bias does contain important information on primordial magnetism, which will be useful in combination with galaxy clustering and shear. We find we shall be able to rule out at 95.4% CL amplitudes of PMFs larger than 5 × 10{sup −4} nG for values of the PMF power spectral index n{sub B} ∼ 0.« less

Mean Field Variational Bayesian Data Assimilation

NASA Astrophysics Data System (ADS)

Vrettas, M.; Cornford, D.; Opper, M.

2012-04-01

Current data assimilation schemes propose a range of approximate solutions to the classical data assimilation problem, particularly state estimation. Broadly there are three main active research areas: ensemble Kalman filter methods which rely on statistical linearization of the model evolution equations, particle filters which provide a discrete point representation of the posterior filtering or smoothing distribution and 4DVAR methods which seek the most likely posterior smoothing solution. In this paper we present a recent extension to our variational Bayesian algorithm which seeks the most probably posterior distribution over the states, within the family of non-stationary Gaussian processes. Our original work on variational Bayesian approaches to data assimilation sought the best approximating time varying Gaussian process to the posterior smoothing distribution for stochastic dynamical systems. This approach was based on minimising the Kullback-Leibler divergence between the true posterior over paths, and our Gaussian process approximation. So long as the observation density was sufficiently high to bring the posterior smoothing density close to Gaussian the algorithm proved very effective, on lower dimensional systems. However for higher dimensional systems, the algorithm was computationally very demanding. We have been developing a mean field version of the algorithm which treats the state variables at a given time as being independent in the posterior approximation, but still accounts for their relationships between each other in the mean solution arising from the original dynamical system. In this work we present the new mean field variational Bayesian approach, illustrating its performance on a range of classical data assimilation problems. We discuss the potential and limitations of the new approach. We emphasise that the variational Bayesian approach we adopt, in contrast to other variational approaches, provides a bound on the marginal likelihood of the observations given parameters in the model which also allows inference of parameters such as observation errors, and parameters in the model and model error representation, particularly if this is written as a deterministic form with small additive noise. We stress that our approach can address very long time window and weak constraint settings. However like traditional variational approaches our Bayesian variational method has the benefit of being posed as an optimisation problem. We finish with a sketch of the future directions for our approach.

Formation of orbital-selective electron states in LaTiO3/SrTiO3 superlattices

NASA Astrophysics Data System (ADS)

Lechermann, Frank; Boehnke, Lewin; Grieger, Daniel

2013-06-01

The interface electronic structure of correlated LaTiO3/SrTiO3 superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory with dynamical mean-field theory. Utilizing a pseudopotential technique together with a continuous-time quantum Monte Carlo approach, the resulting complex multiorbital electronic states are addressed in a coherent fashion beyond static mean field. General structural relaxations are taken into account on the LDA level and cooperate with the driving forces from strong electronic correlations. This alliance leads to a Ti(3dxy) dominated low-energy quasiparticle peak and a lower Hubbard band in line with photoemission studies. Furthermore correlation effects close to the band-insulating bulk SrTiO3 limit as well as the Mott-insulating bulk LaTiO3 limit are studied via realistic single-layer embeddings.

Largely reduced grid densities in a vibrational self-consistent field treatment do not significantly impact the resultingwavenumbers.

PubMed

Lutz, Oliver M D; Rode, Bernd M; Bonn, Günther K; Huck, Christian W

2014-12-17

Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF's underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wavenumbers. Including single-mode and pair contributions, a reduction to eight points per mode did not introduce a significant deviation but improved the computational efficiency by a factor of four. A mean unsigned deviation of 1.3% from the experiment could be maintained for the fifteen molecules under investigation and the approach was found to be applicable to rigid, semi-rigid and soft vibrational problems likewise. Deprotonated phosphoserine, stabilized by two intramolecular hydrogen bonds, was investigated as an exemplary application.

Development of Prototype HTS Components for Magnetic Suspension Applications

NASA Technical Reports Server (NTRS)

Haldar, P.; Hoehn, J., Jr.; Selvamanickam, V.; Farrell, R. A.; Balachandran, U.; Iyer, A. N.; Peterson, E.; Salazar, K.

1996-01-01

We have concentrated on developing prototype lengths of bismuth and thallium based silver sheathed superconductors by the powder-in-tube approach to fabricate high temperature superconducting (HTS) components for magnetic suspension applications. Long lengths of mono and multi filament tapes are presently being fabricated with critical current densities useful for maglev and many other applications. We have recently demonstrated the prototype manufacture of lengths exceeding 1 km of Bi-2223 multi filament conductor. Long lengths of thallium based multi-filament conductor have also been fabricated with practical levels of critical current density and improved field dependence behavior. Test coils and magnets have been built from these lengths and characterized over a range of temperatures and background fields to determine their performance. Work is in progress to develop, fabricate and test HTS windings that will be suitable for magnetic suspension, levitation and other electric power related applications.

Flat super-oscillatory lens for heat-assisted magnetic recording with sub-50 nm resolution.

PubMed

Yuan, Guanghui; Rogers, Edward T F; Roy, Tapashree; Shen, Zexiang; Zheludev, Nikolay I

2014-03-24

Heat-assisted magnetic recording (HAMR) is a future roadmap technology to overcome the superparamagnetic limit in high density magnetic recording. Existing HAMR schemes depend on a simultaneous magnetic stimulation and light-induced local heating of the information carrier. To achieve high-density recorded data, near-field plasmonic transducers have been proposed as light concentrators. Here we suggest and investigate in detail an alternative approach exploiting a far-field focusing device that can focus light into sub-50 nm hot-spots in the magnetic recording layer using a laser source operating at 473 nm. It is based on a recently introduced super-oscillatory flat lens improved with the use of solid immersion, giving an effective numerical aperture as high as 4.17. The proposed solution is robust and easy to integrate with the magnetic recording head thus offering a competitive advantage over plasmonic technology.

The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches

NASA Astrophysics Data System (ADS)

Nath, Shyamal K.; McCoy, John D.; Curro, John G.; Saunders, Randall S.

1997-02-01

Polymer reference interaction site model (PRISM) based density functional (DF) theory is used to evaluate the structure and thermodynamics of structurally symmetric, freely jointed, diblock chains with 0.50 volume fraction. These results are compared to the results of self-consistent-field (SCF) theory. Agreement between the predictions of the SCF and DF theories is found for the lamella spacing well above the order-disorder transition (ODT) and for the qualitative behavior of the interfacial thickness as a function of both chain length and Flory-Huggins χ parameter. Disagreement is found for the magnitude of the interfacial thickness where DF theory indicates that the thickness is 1.7±0.2 times larger than that predicted by SCF theory. It appears that behavior on the monomer length scale is sensitive to system specific details which are neglected by SCF theory.

Generation of large-scale density fluctuations by buoyancy

NASA Technical Reports Server (NTRS)

Chasnov, J. R.; Rogallo, R. S.

1990-01-01

The generation of fluid motion from a state of rest by buoyancy forces acting on a homogeneous isotropic small-scale density field is considered. Nonlinear interactions between the generated fluid motion and the initial isotropic small-scale density field are found to create an anisotropic large-scale density field with spectrum proportional to kappa(exp 4). This large-scale density field is observed to result in an increasing Reynolds number of the fluid turbulence in its final period of decay.

Satellite Images Combined with Field Data Reveal Negative Changes in the Distribution of Babassu Palms after Clearing off Amazonian Forests

NASA Astrophysics Data System (ADS)

Mitja, D.; Delaître, E.; Santos, A. M.; Miranda, I.; Coelho, R. F. R.; Macedo, D. J.; Demagistri, L.; Petit, M.

2018-02-01

When the Amazonian rain forest is cut to create pasture, some of the original vegetal species survive clearing, even expressing their ability to invade agro-systems. It is true of the babassu palm, which can be considered, paradoxically, a natural resource by the "Interstate Movement of Babassu Fruit Breaker Women" or as native weed by land owners-farmers. To manage potential conflict of land uses, we study here the current density of this palm tree in different habitats, based on a combination of field data and remote sensing data. Firstly, we checked that the field survey methodology (i.e., counting free-trunk palm trees over 20 cm in circumference) provides density values compatible with those stemming from satellite images interpretation. We can see then that, a PA-Benfica Brazilian territory revealed an average density of the babassu lower in pastures (2.86 ind/ha) than in the dense forest (4.72 ind/ha) from which they originate and than in fallow land (4.31 ind/ha). We analyze in detail density data repartition in three habitats and we discuss results from the literature on the density of this palm tree versus its resilience at different developmental stages after forest clearing, depending on anthropogenic—or not—factors, including solar radiation, fire, weeding, clear cutting, burying fruit, and competition with forage grass. All these results can be exploited for the design of future management plans for the babassu palm and we think that the linked methodology and interdisciplinary approach can be extended to others palms and trees species in similar problematic issues.

Satellite Images Combined with Field Data Reveal Negative Changes in the Distribution of Babassu Palms after Clearing off Amazonian Forests.

PubMed

Mitja, D; Delaître, E; Santos, A M; Miranda, I; Coelho, R F R; Macedo, D J; Demagistri, L; Petit, M

2018-02-01

When the Amazonian rain forest is cut to create pasture, some of the original vegetal species survive clearing, even expressing their ability to invade agro-systems. It is true of the babassu palm, which can be considered, paradoxically, a natural resource by the "Interstate Movement of Babassu Fruit Breaker Women" or as native weed by land owners-farmers. To manage potential conflict of land uses, we study here the current density of this palm tree in different habitats, based on a combination of field data and remote sensing data. Firstly, we checked that the field survey methodology (i.e., counting free-trunk palm trees over 20 cm in circumference) provides density values compatible with those stemming from satellite images interpretation. We can see then that, a PA-Benfica Brazilian territory revealed an average density of the babassu lower in pastures (2.86 ind/ha) than in the dense forest (4.72 ind/ha) from which they originate and than in fallow land (4.31 ind/ha). We analyze in detail density data repartition in three habitats and we discuss results from the literature on the density of this palm tree versus its resilience at different developmental stages after forest clearing, depending on anthropogenic-or not-factors, including solar radiation, fire, weeding, clear cutting, burying fruit, and competition with forage grass. All these results can be exploited for the design of future management plans for the babassu palm and we think that the linked methodology and interdisciplinary approach can be extended to others palms and trees species in similar problematic issues.

Coupled scalar fields in the late Universe: the mechanical approach and the late cosmic acceleration

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

Burgazli, Alvina; Zhuk, Alexander; Morais, João

In this paper, we consider the Universe at the late stage of its evolution and deep inside the cell of uniformity. At these scales, we consider the Universe to be filled with dust-like matter in the form of discretely distributed galaxies, a minimally coupled scalar field and radiation as matter sources. We investigate such a Universe in the mechanical approach. This means that the peculiar velocities of the inhomogeneities (in the form of galaxies) as well as fluctuations of other perfect fluids are non-relativistic. Such fluids are designated as coupled because they are concentrated around inhomogeneities. In the present papermore » we investigate the conditions under which a scalar field can become coupled, and show that, at the background level, such coupled scalar field behaves as a two component perfect fluid: a network of frustrated cosmic strings with EoS parameter w =-1/3 and a cosmological constant. The potential of this scalar field is very flat at the present time. Hence, the coupled scalar field can provide the late cosmic acceleration. The fluctuations of the energy density and pressure of this field are concentrated around the galaxies screening their gravitational potentials. Therefore, such scalar fields can be regarded as coupled to the inhomogeneities.« less

Applying a Bayesian Approach to Identification of Orthotropic Elastic Constants from Full Field Displacement Measurements

NASA Astrophysics Data System (ADS)

Gogu, C.; Yin, W.; Haftka, R.; Ifju, P.; Molimard, J.; Le Riche, R.; Vautrin, A.

2010-06-01

A major challenge in the identification of material properties is handling different sources of uncertainty in the experiment and the modelling of the experiment for estimating the resulting uncertainty in the identified properties. Numerous improvements in identification methods have provided increasingly accurate estimates of various material properties. However, characterizing the uncertainty in the identified properties is still relatively crude. Different material properties obtained from a single test are not obtained with the same confidence. Typically the highest uncertainty is associated with respect to properties to which the experiment is the most insensitive. In addition, the uncertainty in different properties can be strongly correlated, so that obtaining only variance estimates may be misleading. A possible approach for handling the different sources of uncertainty and estimating the uncertainty in the identified properties is the Bayesian method. This method was introduced in the late 1970s in the context of identification [1] and has been applied since to different problems, notably identification of elastic constants from plate vibration experiments [2]-[4]. The applications of the method to these classical pointwise tests involved only a small number of measurements (typically ten natural frequencies in the previously cited vibration test) which facilitated the application of the Bayesian approach. For identifying elastic constants, full field strain or displacement measurements provide a high number of measured quantities (one measurement per image pixel) and hence a promise of smaller uncertainties in the properties. However, the high number of measurements represents also a major computational challenge in applying the Bayesian approach to full field measurements. To address this challenge we propose an approach based on the proper orthogonal decomposition (POD) of the full fields in order to drastically reduce their dimensionality. POD is based on projecting the full field images on a modal basis, constructed from sample simulations, and which can account for the variations of the full field as the elastic constants and other parameters of interest are varied. The fidelity of the decomposition depends on the number of basis vectors used. Typically even complex fields can be accurately represented with no more than a few dozen modes and for our problem we showed that only four or five modes are sufficient [5]. To further reduce the computational cost of the Bayesian approach we use response surface approximations of the POD coefficients of the fields. We show that 3rd degree polynomial response surface approximations provide a satisfying accuracy. The combination of POD decomposition and response surface methodology allows to bring down the computational time of the Bayesian identification to a few days. The proposed approach is applied to Moiré interferometry full field displacement measurements from a traction experiment on a plate with a hole. The laminate with a layup of [45,- 45,0]s is made out of a Toray® T800/3631 graphite/epoxy prepreg. The measured displacement maps are provided in Figure 1. The mean values of the identified properties joint probability density function are in agreement with previous identifications carried out on the same material. Furthermore the probability density function also provides the coefficient of variation with which the properties are identified as well as the correlations between the various properties. We find that while the longitudinal Young’s modulus is identified with good accuracy (low standard deviation), the Poisson’s ration is identified with much higher uncertainty. Several of the properties are also found to be correlated. The identified uncertainty structure of the elastic constants (i.e. variance co-variance matrix) has potential benefits to reliability analyses, by allowing a more accurate description of the input uncertainty. An additional advantage of the Bayesian approach is that it provides a natural way (in the form of the prior probability density function) for accounting for prior information that may be available on the material properties thought. This is of great interest for reducing the uncertainty on properties that can only be determined with low confidence from the plate with a hole experiment, such as Poisson’s ratio or transverse Young’s modulus in our case.

Fundamental aspects in quantitative ultrasonic determination of fracture toughness: The scattering of a single ellipsoidal inhomogeneity

NASA Technical Reports Server (NTRS)

Fu, L. S. W.

1982-01-01

The scattering of a single ellipsoidal inhomogeneity is studied via an eigenstrain approach. The displacement field is given in terms of volume integrals that involve eigenstrains that are related to mismatch in mass density and that in elastic moduli. The governing equations for these unknown eigenstrains are derived. Agreement with other approaches for the scattering problem is shown. The formulation is general and both the inhomogeneity and the host medium can be anisotrophic. The axisymmetric scattering of an ellipsoidal inhomogeneity in a linear elastic isotropic medium is given as an example. The angular and frequency dependence of the scattered displacement field, the differential and total cross sections are formally given in series expansions for the case of uniformly distributed eigenstrains.

Comparison of different interpolation operators including nonlinear subdivision schemes in the simulation of particle trajectories

NASA Astrophysics Data System (ADS)

Bensiali, Bouchra; Bodi, Kowsik; Ciraolo, Guido; Ghendrih, Philippe; Liandrat, Jacques

2013-03-01

In this work, we compare different interpolation operators in the context of particle tracking with an emphasis on situations involving velocity field with steep gradients. Since, in this case, most classical methods give rise to the Gibbs phenomenon (generation of oscillations near discontinuities), we present new methods for particle tracking based on subdivision schemes and especially on the Piecewise Parabolic Harmonic (PPH) scheme which has shown its advantage in image processing in presence of strong contrasts. First an analytic univariate case with a discontinuous velocity field is considered in order to highlight the effect of the Gibbs phenomenon on trajectory calculation. Theoretical results are provided. Then, we show, regardless of the interpolation method, the need to use a conservative approach when integrating a conservative problem with a velocity field deriving from a potential. Finally, the PPH scheme is applied in a more realistic case of a time-dependent potential encountered in the edge turbulence of magnetically confined plasmas, to compare the propagation of density structures (turbulence bursts) with the dynamics of test particles. This study highlights the difference between particle transport and density transport in turbulent fields.

Structured DC Electric Fields With and Without Associated Plasma Density Gradients Observed with the C/NOFS Satellite

NASA Technical Reports Server (NTRS)

Pfaff, R.; Rowland, D.; Klenzing, J.; Freudenreich, H.; Bromund, K.; Liebrecht, C.; Roddy, P.; Hunton, D.

2009-01-01

DC electric field observations and associated plasma drifts gathered with the Vector Electric Field Investigation on the Air Force Communication/Navigation Outage Forecasting System (C/NOFS) satellite typically reveal considerable variation at large scales (approximately 100's of km), in both daytime and nighttime cases, with enhanced structures usually confined to the nightside. Although such electric field structures are typically associated with plasma density depletions and structures, as observed by the Planar Langmuir Probe on C/NOFS, what is surprising is the number of cases in which large amplitude, structured DC electric fields are observed without a significant plasma density counterpart structure, including their appearance at times when the ambient plasma density appears relatively quiescent. We investigate the relationship of such structured DC electric fields and the ambient plasma density in the C/NOFS satellite measurements observed thus far, taking into account both plasma density depletions and enhancements. We investigate the mapping of the electric fields along magnetic field lines from distant altitudes and latitudes to locations where the density structures, which presumably formed the original seat of the electric fields, are no longer discernible in the observations. In some cases, the electric field structures and spectral characteristics appear to mimic those associated with equatorial spread-F processes, providing important clues to their origins. We examine altitude, seasonal, and longitudinal effects in an effort to establish the origin of such structured DC electric fields observed both with, and without, associated plasma density gradients

Mixed state dynamical quantum phase transitions

NASA Astrophysics Data System (ADS)

Bhattacharya, Utso; Bandyopadhyay, Souvik; Dutta, Amit

2017-11-01

Preparing an integrable system in a mixed state described by a thermal density matrix, we subject it to a sudden quench and explore the subsequent unitary dynamics. To address the question of whether the nonanalyticities, namely, the dynamical quantum phase transitions (DQPTs), persist when the initial state is mixed, we consider two versions of the generalized Loschmidt overlap amplitude (GLOA). Our study shows that the GLOA constructed using the Uhlmann approach does not show any signature of DQPTs at any nonzero initial temperature. On the other hand, a GLOA defined in the interferometric phase approach through the purifications of the time-evolved density matrix, indeed shows that nonanalyiticies in the corresponding "dynamical free-energy density" persist, thereby establishing the existence of mixed state dynamical quantum phase transitions (MSDQPTs). Our work provides a framework that perfectly reproduces both the nonanalyticities and also the emergent topological structure in the pure state limit. These claims are corroborated by analyzing the nonequilibrium dynamics of a transverse Ising chain initially prepared in a thermal state and subjected to a sudden quench of the transverse field.

Force Field Accelerated Density Functional Theory Molecular Dynamics for Simulation of Reactive Systems at Extreme Conditions

NASA Astrophysics Data System (ADS)

Lindsey, Rebecca; Goldman, Nir; Fried, Laurence

2017-06-01

Atomistic modeling of chemistry at extreme conditions remains a challenge, despite continuing advances in computing resources and simulation tools. While first principles methods provide a powerful predictive tool, the time and length scales associated with chemistry at extreme conditions (ns and μm, respectively) largely preclude extension of such models to molecular dynamics. In this work, we develop a simulation approach that retains the accuracy of density functional theory (DFT) while decreasing computational effort by several orders of magnitude. We generate n-body descriptions for atomic interactions by mapping forces arising from short density functional theory (DFT) trajectories on to simple Chebyshev polynomial series. We examine the importance of including greater than 2-body interactions, model transferability to different state points, and discuss approaches to ensure smooth and reasonable model shape outside of the distance domain sampled by the DFT training set. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Probability density function approach for compressible turbulent reacting flows

NASA Technical Reports Server (NTRS)

Hsu, A. T.; Tsai, Y.-L. P.; Raju, M. S.

1994-01-01

The objective of the present work is to extend the probability density function (PDF) tubulence model to compressible reacting flows. The proability density function of the species mass fractions and enthalpy are obtained by solving a PDF evolution equation using a Monte Carlo scheme. The PDF solution procedure is coupled with a compression finite-volume flow solver which provides the velocity and pressure fields. A modeled PDF equation for compressible flows, capable of treating flows with shock waves and suitable to the present coupling scheme, is proposed and tested. Convergence of the combined finite-volume Monte Carlo solution procedure is discussed. Two super sonic diffusion flames are studied using the proposed PDF model and the results are compared with experimental data; marked improvements over solutions without PDF are observed.

Projected quasiparticle theory for molecular electronic structure

NASA Astrophysics Data System (ADS)

Scuseria, Gustavo E.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Samanta, Kousik; Ellis, Jason K.

2011-09-01

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry.

Collective charge excitations and the metal-insulator transition in the square lattice Hubbard-Coulomb model

DOE PAGES

Ulybyshev, Maksim; Winterowd, Christopher; Zafeiropoulos, Savvas

2017-11-09

Here in this article, we discuss the nontrivial collective charge excitations (plasmons) of the extended square lattice Hubbard model. Using a fully nonperturbative approach, we employ the hybrid Monte Carlo algorithm to simulate the system at half-filling. A modified Backus-Gilbert method is introduced to obtain the spectral functions via numerical analytic continuation. We directly compute the single-particle density of states which demonstrates the formation of Hubbard bands in the strongly correlated phase. The momentum-resolved charge susceptibility also is computed on the basis of the Euclidean charge-density-density correlator. In agreement with previous extended dynamical mean-field theory studies, we find that, atmore » high strength of the electron-electron interaction, the plasmon dispersion develops two branches.« less

Collective charge excitations and the metal-insulator transition in the square lattice Hubbard-Coulomb model

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

Ulybyshev, Maksim; Winterowd, Christopher; Zafeiropoulos, Savvas

Here in this article, we discuss the nontrivial collective charge excitations (plasmons) of the extended square lattice Hubbard model. Using a fully nonperturbative approach, we employ the hybrid Monte Carlo algorithm to simulate the system at half-filling. A modified Backus-Gilbert method is introduced to obtain the spectral functions via numerical analytic continuation. We directly compute the single-particle density of states which demonstrates the formation of Hubbard bands in the strongly correlated phase. The momentum-resolved charge susceptibility also is computed on the basis of the Euclidean charge-density-density correlator. In agreement with previous extended dynamical mean-field theory studies, we find that, atmore » high strength of the electron-electron interaction, the plasmon dispersion develops two branches.« less

Isotropic enhancement in the critical current density of YBCO thin films incorporating nanoscale Y2BaCuO5 inclusions

NASA Astrophysics Data System (ADS)

Jha, Alok K.; Matsumoto, Kaname; Horide, Tomoya; Saini, Shrikant; Mele, Paolo; Ichinose, Ataru; Yoshida, Yutaka; Awaji, Satoshi

2017-09-01

The effect of incorporation of nanoscale Y2BaCuO5 (Y211) inclusions on the vortex pinning properties of YBa2Cu3O7-δ (YBCO or Y123) superconducting thin films is investigated in detail on the basis of variation of critical current density (JC) with applied magnetic field and also with the orientation of the applied magnetic field at two different temperatures: 77 K and 65 K. Surface modified target approach is employed to incorporate nanoscale Y211 inclusions into the superconducting YBCO matrix. The efficiency of Y211 nanoinclusions in reducing the angular anisotropy of critical current density is found to be significant. The observed angular dependence of the critical current density is discussed on the basis of mutually occupied volume by a vortex and spherical and/or planar defect. A dip in JC near the ab-plane is also observed which has been analyzed on the basis of variation of pinning potential corresponding to a spherical (3-D) or planar (2-D) pinning center and has been attributed to a reduced interaction volume of the vortices with a pinning center and competing nature of the potentials due to spherical and planar defects.

MEASURING THE MAGNETIC FIELD OF CORONAL MASS EJECTIONS NEAR THE SUN USING PULSARS

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

Howard, T. A.; Stovall, K.; Dowell, J.

The utility of Faraday rotation to measure the magnetic field of the solar corona and large-scale transients within is a small, yet growing field in solar physics. This is largely because it has been recognized as a potentially valuable frontier in space weather studies, because the ability to measure the intrinsic magnetic field within coronal mass ejections (CMEs) when they are close to the Sun is of great interest for understanding a key element of space weather. Such measurements have been attempted over the last few decades using radio signals from artificial sources (i.e., spacecraft on the far side ofmore » the Sun), but studies involving natural radio sources are scarce in the literature. We report on a preliminary study involving an attempt to detect the Faraday rotation of a CME that passed in front of a pulsar (PSR B0950+08) in 2015 August. We combine radio measurements with those from a broadband visible light coronagraph, to estimate the upper limit of the magnetic field of the CME when it was in the corona. We find agreement between different approaches for obtaining its density, and values that are consistent with those predicted from prior studies of CME density close to the Sun.« less

Differentiating Wheat Genotypes by Bayesian Hierarchical Nonlinear Mixed Modeling of Wheat Root Density

PubMed Central

Wasson, Anton P.; Chiu, Grace S.; Zwart, Alexander B.; Binns, Timothy R.

2017-01-01

Ensuring future food security for a growing population while climate change and urban sprawl put pressure on agricultural land will require sustainable intensification of current farming practices. For the crop breeder this means producing higher crop yields with less resources due to greater environmental stresses. While easy gains in crop yield have been made mostly “above ground,” little progress has been made “below ground”; and yet it is these root system traits that can improve productivity and resistance to drought stress. Wheat pre-breeders use soil coring and core-break counts to phenotype root architecture traits, with data collected on rooting density for hundreds of genotypes in small increments of depth. The measured densities are both large datasets and highly variable even within the same genotype, hence, any rigorous, comprehensive statistical analysis of such complex field data would be technically challenging. Traditionally, most attributes of the field data are therefore discarded in favor of simple numerical summary descriptors which retain much of the high variability exhibited by the raw data. This poses practical challenges: although plant scientists have established that root traits do drive resource capture in crops, traits that are more randomly (rather than genetically) determined are difficult to breed for. In this paper we develop a hierarchical nonlinear mixed modeling approach that utilizes the complete field data for wheat genotypes to fit, under the Bayesian paradigm, an “idealized” relative intensity function for the root distribution over depth. Our approach was used to determine heritability: how much of the variation between field samples was purely random vs. being mechanistically driven by the plant genetics? Based on the genotypic intensity functions, the overall heritability estimate was 0.62 (95% Bayesian confidence interval was 0.52 to 0.71). Despite root count profiles that were statistically very noisy, our approach led to denoised profiles which exhibited rigorously discernible phenotypic traits. Profile-specific traits could be representative of a genotype, and thus, used as a quantitative tool to associate phenotypic traits with specific genotypes. This would allow breeders to select for whole root system distributions appropriate for sustainable intensification, and inform policy for mitigating crop yield risk and food insecurity. PMID:28303148

The van Hove distribution function for Brownian hard spheres: Dynamical test particle theory and computer simulations for bulk dynamics

NASA Astrophysics Data System (ADS)

Hopkins, Paul; Fortini, Andrea; Archer, Andrew J.; Schmidt, Matthias

2010-12-01

We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove distribution function by treating its self and distinct parts as the two components of a binary fluid mixture, with the "self " component having only one particle, the "distinct" component consisting of all the other particles, and using DDFT to calculate the time evolution of the density profiles for the two components. We apply this approach to a bulk fluid of Brownian hard spheres and compare to results for the van Hove function and the intermediate scattering function from Brownian dynamics computer simulations. We find good agreement at low and intermediate densities using the very simple Ramakrishnan-Yussouff [Phys. Rev. B 19, 2775 (1979)] approximation for the excess free energy functional. Since the DDFT is based on the equilibrium Helmholtz free energy functional, we can probe a free energy landscape that underlies the dynamics. Within the mean-field approximation we find that as the particle density increases, this landscape develops a minimum, while an exact treatment of a model confined situation shows that for an ergodic fluid this landscape should be monotonic. We discuss possible implications for slow, glassy, and arrested dynamics at high densities.

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.

Waterfowl density on agricultural fields managed to retain water in winter

USGS Publications Warehouse

Twedt, D.J.; Nelms, C.O.

1999-01-01

Managed water on private and public land provides habitat for wintering waterfowl in the Mississippi Valley, where flood control projects have reduced the area of natural flooding. We compared waterfowl densities on rice, soybean, and moist-soil fields under cooperative agreements to retain water from 1 November through 28 February in Arkansas and Mississippi and assessed temporal changes in waterfowl density during winter in 1991-1992 and 1992-1993. Fields flooded earlier in Arkansas, but retained water later in Mississippi. Over winter, waterfowl densities decreased in Arkansas and increased in Mississippi. Densities of waterfowl, including mallard (Anas platyrhynchos), the most abundant species observed, were greatest on moist-soil fields. However, soybean fields had the greatest densities of northern shoveler (Spatula clypeata).

Charge and Spin Currents in Open-Shell Molecules:  A Unified Description of NMR and EPR Observables.

PubMed

Soncini, Alessandro

2007-11-01

The theory of EPR hyperfine coupling tensors and NMR nuclear magnetic shielding tensors of open-shell molecules in the limit of vanishing spin-orbit coupling (e.g., for organic radicals) is analyzed in terms of spin and charge current density vector fields. The ab initio calculation of the spin and charge current density response has been implemented at the Restricted Open-Shell Hartree-Fock, Unrestricted Hartree-Fock, and unrestricted GGA-DFT level of theory. On the basis of this formalism, we introduce the definition of nuclear hyperfine coupling density, a scalar function of position providing a partition of the EPR observable over the molecular domain. Ab initio maps of spin and charge current density and hyperfine coupling density for small radicals are presented and discussed in order to illustrate the interpretative advantages of the newly introduced approach. Recent NMR experiments providing evidence for the existence of diatropic ring currents in the open-shell singlet pancake-bonded dimer of the neutral phenalenyl radical are directly assessed via the visualization of the induced current density.

A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-11-28

A density matrix-based time-dependent self-consistent field (D-TDSCF) method for the calculation of dynamic polarizabilities and first hyperpolarizabilities using the Hartree-Fock and Kohn-Sham density functional theory approaches is presented. The D-TDSCF method allows us to reduce the asymptotic scaling behavior of the computational effort from cubic to linear for systems with a nonvanishing band gap. The linear scaling is achieved by combining a density matrix-based reformulation of the TDSCF equations with linear-scaling schemes for the formation of Fock- or Kohn-Sham-type matrices. In our reformulation only potentially linear-scaling matrices enter the formulation and efficient sparse algebra routines can be employed. Furthermore, the corresponding formulas for the first hyperpolarizabilities are given in terms of zeroth- and first-order one-particle reduced density matrices according to Wigner's (2n+1) rule. The scaling behavior of our method is illustrated for first exemplary calculations with systems of up to 1011 atoms and 8899 basis functions.

A quantitative approach to the topology of large-scale structure. [for galactic clustering computation

NASA Technical Reports Server (NTRS)

Gott, J. Richard, III; Weinberg, David H.; Melott, Adrian L.

1987-01-01

A quantitative measure of the topology of large-scale structure: the genus of density contours in a smoothed density distribution, is described and applied. For random phase (Gaussian) density fields, the mean genus per unit volume exhibits a universal dependence on threshold density, with a normalizing factor that can be calculated from the power spectrum. If large-scale structure formed from the gravitational instability of small-amplitude density fluctuations, the topology observed today on suitable scales should follow the topology in the initial conditions. The technique is illustrated by applying it to simulations of galaxy clustering in a flat universe dominated by cold dark matter. The technique is also applied to a volume-limited sample of the CfA redshift survey and to a model in which galaxies reside on the surfaces of polyhedral 'bubbles'. The topology of the evolved mass distribution and 'biased' galaxy distribution in the cold dark matter models closely matches the topology of the density fluctuations in the initial conditions. The topology of the observational sample is consistent with the random phase, cold dark matter model.

Phase-field-crystal study of solute trapping

NASA Astrophysics Data System (ADS)

Humadi, Harith; Hoyt, Jeffrey J.; Provatas, Nikolas

2013-02-01

In this study we have incorporated two time scales into the phase-field-crystal model of a binary alloy to explore different solute trapping properties as a function of crystal-melt interface velocity. With only diffusive dynamics, we demonstrate that the segregation coefficient, K as a function of velocity for a binary alloy is consistent with the model of Kaplan and Aziz where K approaches unity in the limit of infinite velocity. However, with the introduction of wavelike dynamics in both the density and concentration fields, the trapping follows the kinetics proposed by Sobolev [Phys. Lett. A10.1016/0375-9601(95)00084-G 199, 383 (1995)], where complete trapping occurs at a finite velocity.

Pressure algorithm for elliptic flow calculations with the PDF method

NASA Technical Reports Server (NTRS)

Anand, M. S.; Pope, S. B.; Mongia, H. C.

1991-01-01

An algorithm to determine the mean pressure field for elliptic flow calculations with the probability density function (PDF) method is developed and applied. The PDF method is a most promising approach for the computation of turbulent reacting flows. Previous computations of elliptic flows with the method were in conjunction with conventional finite volume based calculations that provided the mean pressure field. The algorithm developed and described here permits the mean pressure field to be determined within the PDF calculations. The PDF method incorporating the pressure algorithm is applied to the flow past a backward-facing step. The results are in good agreement with data for the reattachment length, mean velocities, and turbulence quantities including triple correlations.

PbSe Nanocrystal Solids for n- and p-Channel Thin Film Field-Effect Transistors

NASA Astrophysics Data System (ADS)

Talapin, Dmitri V.; Murray, Christopher B.

2005-10-01

Initially poorly conducting PbSe nanocrystal solids (quantum dot arrays or superlattices) can be chemically ``activated'' to fabricate n- and p-channel field effect transistors with electron and hole mobilities of 0.9 and 0.2 square centimeters per volt-second, respectively; with current modulations of about 103 to 104; and with current density approaching 3 × 104 amperes per square centimeter. Chemical treatments engineer the interparticle spacing, electronic coupling, and doping while passivating electronic traps. These nanocrystal field-effect transistors allow reversible switching between n- and p-transport, providing options for complementary metal oxide semiconductor circuits and enabling a range of low-cost, large-area electronic, optoelectronic, thermoelectric, and sensing applications.

Energy-free machine learning force field for aluminum.

PubMed

Kruglov, Ivan; Sergeev, Oleg; Yanilkin, Alexey; Oganov, Artem R

2017-08-17

We used the machine learning technique of Li et al. (PRL 114, 2015) for molecular dynamics simulations. Atomic configurations were described by feature matrix based on internal vectors, and linear regression was used as a learning technique. We implemented this approach in the LAMMPS code. The method was applied to crystalline and liquid aluminum and uranium at different temperatures and densities, and showed the highest accuracy among different published potentials. Phonon density of states, entropy and melting temperature of aluminum were calculated using this machine learning potential. The results are in excellent agreement with experimental data and results of full ab initio calculations.

Waterbird nest density and nest survival in rice fields of southwestern Louisiana

USGS Publications Warehouse

Pierluissi, S.; King, Sammy L.; Kaller, Michael D.

2010-01-01

Rice fields in southwestern Louisiana provide breeding habitat for several waterbird species; however, little is known about nest density, nest survival and the importance of landscape context of rice fields in determining breeding activity. In 2004, 42 rice fields were searched for nests, and 40 were searched in 2005. Land uses surrounding rice fields, including irrigation canals, trees, crawfish ponds, rice, fallow and soybean fields, were examined to determine influence on nest density and survival. Nest densities were 13.5-16.0 nests/km2 for Purple Gallinules (Porphyrio martinica), 3.0-13.7 nests/km2 for Fulvous Whistling Ducks (Dendrocygna bicolor), 2.6-2.8 nests/km2 for Common Moorhens (Gallinula chloropus), 0.3-0.92 nests/km2 for Least Bitterns (Ixobrychus exilisi) and 0-0.6 nests/km2 for Mottled Ducks (Anas fulvigula). Nest survival was 52-79% for Purple Gallinules and 39-43% for Fulvous Whistling Ducks. Apparent nest success of Common Moorhens was 73-75%, 83% for Least Bitterns and 33% for Mottled Ducks. Purple Gallinule and Common Moorhen nest densities were highest in fields with a larger proportion of irrigation canals surrounding rice fields. Purple Gallinule nest densities were greater in fields devoid of trees and landscapes dominated by rice fields and pasture, rather than landscapes containing soybean fields and residential areas. Fulvous Whistling Duck nest densities were higher in agriculturally-dominated landscapes with few trees.

Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

NASA Astrophysics Data System (ADS)

Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

2018-04-01

Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

Observations of neutral circulation at mid-latitudes during the Equinox Transition Study

NASA Technical Reports Server (NTRS)

Buonsanto, M. J.; Salah, J. E.; Miller, K. L.; Oliver, W. L.; Burnside, R. G.; Richards, P. G.

1988-01-01

Measurements of ion drift velocity made by the Millstone Hill incoherent scatter radar have been used to calculate the meridional neutral wind velocity during the Sept. 17 to 24, 1984 period. Strong daytime southward neutral surges were observed during the magnetically disturbed days of September 19 and 23, in contrast to the small daytime winds obtained as expected during the magnetically quiet days. The surge on September 19 was also seen at Arecibo. In addition, two approaches have been used to calculate the meridional wind component from the radar-derived height of the F-layer electron density peak. Results confirm the wind surge, particularly when the strong electric fields measured during the disturbed days are included in the calculations. The two approaches for the F-layer peak wind calculations are applied to the radar-derived electron density peak height as a function of latitude to study the variation of the southward daytime surges with latitude.

Conway's Game of Life is a near-critical metastable state in the multiverse of cellular automata.

PubMed

Reia, Sandro M; Kinouchi, Osame

2014-05-01

Conway's cellular automaton Game of Life has been conjectured to be a critical (or quasicritical) dynamical system. This criticality is generally seen as a continuous order-disorder transition in cellular automata (CA) rule space. Life's mean-field return map predicts an absorbing vacuum phase (ρ = 0) and an active phase density, with ρ = 0.37, which contrasts with Life's absorbing states in a square lattice, which have a stationary density of ρ(2D) ≈ 0.03. Here, we study and classify mean-field maps for 6144 outer-totalistic CA and compare them with the corresponding behavior found in the square lattice. We show that the single-site mean-field approach gives qualitative (and even quantitative) predictions for most of them. The transition region in rule space seems to correspond to a nonequilibrium discontinuous absorbing phase transition instead of a continuous order-disorder one. We claim that Life is a quasicritical nucleation process where vacuum phase domains invade the alive phase. Therefore, Life is not at the "border of chaos," but thrives on the "border of extinction."

Tuning the electronic properties of gated multilayer phosphorene: A self-consistent tight-binding study

NASA Astrophysics Data System (ADS)

Li, L. L.; Partoens, B.; Peeters, F. M.

2018-04-01

By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.

Conway's game of life is a near-critical metastable state in the multiverse of cellular automata

NASA Astrophysics Data System (ADS)

Reia, Sandro M.; Kinouchi, Osame

2014-05-01

Conway's cellular automaton Game of Life has been conjectured to be a critical (or quasicritical) dynamical system. This criticality is generally seen as a continuous order-disorder transition in cellular automata (CA) rule space. Life's mean-field return map predicts an absorbing vacuum phase (ρ =0) and an active phase density, with ρ =0.37, which contrasts with Life's absorbing states in a square lattice, which have a stationary density of ρ2D≈0.03. Here, we study and classify mean-field maps for 6144 outer-totalistic CA and compare them with the corresponding behavior found in the square lattice. We show that the single-site mean-field approach gives qualitative (and even quantitative) predictions for most of them. The transition region in rule space seems to correspond to a nonequilibrium discontinuous absorbing phase transition instead of a continuous order-disorder one. We claim that Life is a quasicritical nucleation process where vacuum phase domains invade the alive phase. Therefore, Life is not at the "border of chaos," but thrives on the "border of extinction."

Adjacent Habitat Influence on Stink Bug (Hemiptera: Pentatomidae) Densities and the Associated Damage at Field Corn and Soybean Edges

PubMed Central

Venugopal, P. Dilip; Coffey, Peter L.; Dively, Galen P.; Lamp, William O.

2014-01-01

The local dispersal of polyphagous, mobile insects within agricultural systems impacts pest management. In the mid-Atlantic region of the United States, stink bugs, especially the invasive Halyomorpha halys (Stål 1855), contribute to economic losses across a range of cropping systems. Here, we characterized the density of stink bugs along the field edges of field corn and soybean at different study sites. Specifically, we examined the influence of adjacent managed and natural habitats on the density of stink bugs in corn and soybean fields at different distances along transects from the field edge. We also quantified damage to corn grain, and to soybean pods and seeds, and measured yield in relation to the observed stink bug densities at different distances from field edge. Highest density of stink bugs was limited to the edge of both corn and soybean fields. Fields adjacent to wooded, crop and building habitats harbored higher densities of stink bugs than those adjacent to open habitats. Damage to corn kernels and to soybean pods and seeds increased with stink bug density in plots and was highest at the field edges. Stink bug density was also negatively associated with yield per plant in soybean. The spatial pattern of stink bugs in both corn and soybeans, with significant edge effects, suggests the use of pest management strategies for crop placement in the landscape, as well as spatially targeted pest suppression within fields. PMID:25295593

Adjacent habitat influence on stink bug (Hemiptera: Pentatomidae) densities and the associated damage at field corn and soybean edges.

PubMed

Venugopal, P Dilip; Coffey, Peter L; Dively, Galen P; Lamp, William O

2014-01-01

The local dispersal of polyphagous, mobile insects within agricultural systems impacts pest management. In the mid-Atlantic region of the United States, stink bugs, especially the invasive Halyomorpha halys (Stål 1855), contribute to economic losses across a range of cropping systems. Here, we characterized the density of stink bugs along the field edges of field corn and soybean at different study sites. Specifically, we examined the influence of adjacent managed and natural habitats on the density of stink bugs in corn and soybean fields at different distances along transects from the field edge. We also quantified damage to corn grain, and to soybean pods and seeds, and measured yield in relation to the observed stink bug densities at different distances from field edge. Highest density of stink bugs was limited to the edge of both corn and soybean fields. Fields adjacent to wooded, crop and building habitats harbored higher densities of stink bugs than those adjacent to open habitats. Damage to corn kernels and to soybean pods and seeds increased with stink bug density in plots and was highest at the field edges. Stink bug density was also negatively associated with yield per plant in soybean. The spatial pattern of stink bugs in both corn and soybeans, with significant edge effects, suggests the use of pest management strategies for crop placement in the landscape, as well as spatially targeted pest suppression within fields.

Present Status and Future Prospects in Bulk Processing of HIGH-Tc Superconductors

NASA Astrophysics Data System (ADS)

Jin, S.; Chu, C. W.

The following sections are included: * INTRODUCTION * HIGH SUPERCONDUCTING TRANSITION TEMPERATURE * HIGH CRITICAL CURRENT DENSITY * Grain Boundary Weak Links * Nature of Weak Links * Possible Processing Approaches for Weak Link Problem * Processing Techniques for Texture Formation * Flux Creep in HTSC * Desirable Pinning Defects * Processing for Flux Pinning Enhancement * PROSPECTS FOR BULK APPLICATIONS * Magnetic Field Gener * Energy Storage * Magnetic Shielding * Other Applications * CONCLUDING REMARKS * ACKNOWLEDGMENT * REFERENCES

Angular distribution and polarization of atomic radiative emission in electric and magnetic fields

NASA Astrophysics Data System (ADS)

Jacobs, V. L.; Filuk, A. B.

1999-09-01

A density-matrix approach has been developed for the angular distribution and polarization of radiative emission during single-photon atomic transitions for a general set of steady-state excitation processes in an arbitrary arrangement of static (or quasistatic) electric and magnetic fields. Particular attention has been directed at spectroscopic observations in the intense fields of the high-power ion diodes on the Particle Beam Fusion Accelerator II (PBFA II) and SABRE devices at Sandia National Laboratories and at magnetic-field measurements in tokamak plasmas. The field-dependent atomic eigenstates are represented as expansions in a complete basis set of field-free bound and continuum eigenstates. Particular emphasis has been given to directed-electron collisional excitations, which may be produced by an anisotropic incident-electron velocity distribution. We have allowed for the possibility of the coherent excitation of the nearly degenerate field-dependent atomic substates, which can give rise to a complex spectral pattern of overlapping Stark-Zeeman components. Coherent excitations may be produced by a beam of electrons that are spin-polarized at an angle with respect to the propagation direction or by nonparallel electric and magnetic fields. Our main result is a general expression for the matrix elements of the photon-polarization density operator representing the total intensity, angular distribution, and polarization of the atomic radiative emission. For the observation of radiative emission in the direction of the magnetic field, the detection of linearly polarized emission, in addition to the usual circularly polarized radiation, can reveal the presence of a perpendicular electric field or a coherent excitation mechanism.

Angular distribution and polarization of atomic radiative emission in electric and magnetic fields

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

Jacobs, V.L.; Filuk, A.B.

A density-matrix approach has been developed for the angular distribution and polarization of radiative emission during single-photon atomic transitions for a general set of steady-state excitation processes in an arbitrary arrangement of static (or quasistatic) electric and magnetic fields. Particular attention has been directed at spectroscopic observations in the intense fields of the high-power ion diodes on the Particle Beam Fusion Accelerator II (PBFA II) and SABRE devices at Sandia National Laboratories and at magnetic-field measurements in tokamak plasmas. The field-dependent atomic eigenstates are represented as expansions in a complete basis set of field-free bound and continuum eigenstates. Particular emphasismore » has been given to directed-electron collisional excitations, which may be produced by an anisotropic incident-electron velocity distribution. We have allowed for the possibility of the coherent excitation of the nearly degenerate field-dependent atomic substates, which can give rise to a complex spectral pattern of overlapping Stark-Zeeman components. Coherent excitations may be produced by a beam of electrons that are spin-polarized at an angle with respect to the propagation direction or by nonparallel electric and magnetic fields. Our main result is a general expression for the matrix elements of the photon-polarization density operator representing the total intensity, angular distribution, and polarization of the atomic radiative emission. For the observation of radiative emission in the direction of the magnetic field, the detection of linearly polarized emission, in addition to the usual circularly polarized radiation, can reveal the presence of a perpendicular electric field or a coherent excitation mechanism.« less

Modeling ionospheric pre-reversal enhancement and plasma bubble growth rate using data assimilation

NASA Astrophysics Data System (ADS)

Rajesh, P. K.; Lin, C. C. H.; Chen, C. H.; Matsuo, T.

2017-12-01

We report that assimilating total electron content (TEC) into a coupled thermosphere-ionosphere model by using the ensemble Kalman filter results in improved specification and forecast of eastward pre-reversal enhancement (PRE) electric field (E-field). Through data assimilation, the ionospheric plasma density, thermospheric winds, temperature and compositions are adjusted simultaneously. The improvement of dusk-side PRE E-field over the prior state is achieved primarily by intensification of eastward neutral wind. The improved E-field promotes a stronger plasma fountain and deepens the equatorial trough. As a result, the horizontal gradients of Pedersen conductivity and eastward wind are increased due to greater zonal electron density gradient and smaller ion drag at dusk, respectively. Such modifications provide preferable conditions and obtain a strengthened PRE magnitude closer to the observation. The adjustment of PRE E-field is enabled through self-consistent thermosphere and ionosphere coupling processes captured in the model. The assimilative outputs are further utilized to calculate the flux tube integrated Rayleigh-Taylor instability growth rate during March 2015 for investigation of global plasma bubble occurrence. Significant improvements in the calculated growth rates could be achieved because of the improved update of zonal electric field in the data assimilation forecast. The results suggest that realistic estimate or prediction of plasma bubble occurrence could be feasible by taking advantage of the data assimilation approach adopted in this work.

Electric control of emergent magnonic spin current and dynamic multiferroicity in magnetic insulators at finite temperatures

NASA Astrophysics Data System (ADS)

Wang, Xi-guang; Chotorlishvili, L.; Guo, Guang-hua; Berakdar, J.

2018-04-01

Conversion of thermal energy into magnonic spin currents and/or effective electric polarization promises new device functionalities. A versatile approach is presented here for generating and controlling open circuit magnonic spin currents and an effective multiferroicity at a uniform temperature with the aid of spatially inhomogeneous, external, static electric fields. This field applied to a ferromagnetic insulator with a Dzyaloshinskii-Moriya type coupling changes locally the magnon dispersion and modifies the density of thermally excited magnons in a region of the scale of the field inhomogeneity. The resulting gradient in the magnon density can be viewed as a gradient in the effective magnon temperature. This effective thermal gradient together with local magnon dispersion result in an open-circuit, electric field controlled magnonic spin current. In fact, for a moderate variation in the external electric field the predicted magnonic spin current is on the scale of the spin (Seebeck) current generated by a comparable external temperature gradient. Analytical methods supported by full-fledge numerics confirm that both, a finite temperature and an inhomogeneous electric field are necessary for this emergent non-equilibrium phenomena. The proposal can be integrated in magnonic and multiferroic circuits, for instance to convert heat into electrically controlled pure spin current using for example nanopatterning, without the need to generate large thermal gradients on the nanoscale.

A multi-species exchange model for fully fluctuating polymer field theory simulations.

PubMed

Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

2014-11-07

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

Use of black carp (Mylopharyngodon piceus) in biological control of intermediate host snails of fish-borne zoonotic trematodes in nursery ponds in the Red River Delta, Vietnam

PubMed Central

2013-01-01

Background The risks of fish-borne zoonotic trematodes (FZT) to human health constitute an important problem in Vietnam. The infection of humans with these trematodes, such as small liver trematodes (Clonorchis sinensis and Opisthorchis viverrini), intestinal trematodes (Heterophyidae) and others is often thought to be linked to fish culture in areas where the habit of eating raw fish is common. Juvenile fish produced in nurseries are often heavily infected with FZT and since fishes are sold to aquaculture facilities for growth, control of FZT in these fishes should be given priority. Controlling the first intermediate host (i.e., freshwater gastropods), would be an attractive approach, if feasible. The black carp, Mylopharyngodon piceus, is a well-known predator of freshwater snails and is already used successfully for biological control of snails in various parts of the world including Vietnam. Here we report the first trials using it for biological control of intermediate host snails in nursery ponds stocked with 1-week old fry (10–12 mm in length) of Indian carp, Labeo rohita. Methods Semi-field and field experiments were set up to test the effect of black carp on snail populations. In the semi-field experiment a known quantity of snails was initially introduced into a pond which was subsequently stocked with black carp. In the field trial in nursery ponds, density of snails was estimated prior to a nursing cycle and at the end of the cycle (after 9 weeks). Results The results showed that black carp affect the density of snail populations in both semi-field and field conditions. The standing crop of snails in nursery ponds, however, was too high for 2 specimens to greatly reduce snail density within the relatively short nursing cycle. Conclusions We conclude that the black carp can be used in nursery ponds in Northern Vietnam for snail control. Juvenile black carp weighing 100 - 200g should be used because this size primarily prey on intermediate hosts of FZT and other studies have shown that it does not prey on fish fry of other species. It may be necessary to use a high stocking density of black carp or to reduce snail density in the nursery ponds using other measures (e.g. mud removal) prior to stocking fry in order for the black carp to keep the density of intermediate host snails at a very low level. PMID:23680382

T1 weighted brain images at 7 Tesla unbiased for Proton Density, T2* contrast and RF coil receive B1 sensitivity with simultaneous vessel visualization.

PubMed

Van de Moortele, Pierre-François; Auerbach, Edwards J; Olman, Cheryl; Yacoub, Essa; Uğurbil, Kâmil; Moeller, Steen

2009-06-01

At high magnetic field, MR images exhibit large, undesirable signal intensity variations commonly referred to as "intensity field bias". Such inhomogeneities mostly originate from heterogeneous RF coil B(1) profiles and, with no appropriate correction, are further pronounced when utilizing rooted sum of square reconstruction with receive coil arrays. These artifacts can significantly alter whole brain high resolution T(1)-weighted (T(1)w) images that are extensively utilized for clinical diagnosis, for gray/white matter segmentation as well as for coregistration with functional time series. In T(1) weighted 3D-MPRAGE sequences, it is possible to preserve a bulk amount of T(1) contrast through space by using adiabatic inversion RF pulses that are insensitive to transmit B(1) variations above a minimum threshold. However, large intensity variations persist in the images, which are significantly more difficult to address at very high field where RF coil B(1) profiles become more heterogeneous. Another characteristic of T(1)w MPRAGE sequences is their intrinsic sensitivity to Proton Density and T(2)(*) contrast, which cannot be removed with post-processing algorithms utilized to correct for receive coil sensitivity. In this paper, we demonstrate a simple technique capable of producing normalized, high resolution T(1)w 3D-MPRAGE images that are devoid of receive coil sensitivity, Proton Density and T(2)(*) contrast. These images, which are suitable for routinely obtaining whole brain tissue segmentation at 7 T, provide higher T(1) contrast specificity than standard MPRAGE acquisitions. Our results show that removing the Proton Density component can help in identifying small brain structures and that T(2)(*) induced artifacts can be removed from the images. The resulting unbiased T(1)w images can also be used to generate Maximum Intensity Projection angiograms, without additional data acquisition, that are inherently registered with T(1)w structural images. In addition, we introduce a simple technique to reduce residual signal intensity variations induced by transmit B(1) heterogeneity. Because this approach requires two 3D images, one divided with the other, head motion could create serious problems, especially at high spatial resolution. To alleviate such inter-scan motion problems, we developed a new sequence where the two contrast acquisitions are interleaved within a single scan. This interleaved approach however comes with greater risk of intra-scan motion issues because of a longer single scan time. Users can choose between these two trade offs depending on specific protocols and patient populations. We believe that the simplicity and the robustness of this double contrast based approach to address intensity field bias at high field and improve T(1) contrast specificity, together with the capability of simultaneously obtaining angiography maps, advantageously counter balance the potential drawbacks of the technique, mainly a longer acquisition time and a moderate reduction in signal to noise ratio.

T1 weighted Brain Images at 7 Tesla Unbiased for Proton Density, T2* contrast and RF Coil Receive B1 Sensitivity with Simultaneous Vessel Visualization

PubMed Central

Van de Moortele, Pierre-François; Auerbach, Edwards J.; Olman, Cheryl; Yacoub, Essa; Uğurbil, Kâmil; Moeller, Steen

2009-01-01

At high magnetic field, MR images exhibit large, undesirable signal intensity variations commonly referred to as “intensity field bias”. Such inhomogeneities mostly originate from heterogeneous RF coil B1 profiles and, with no appropriate correction, are further pronounced when utilizing rooted sum of square reconstruction with receive coil arrays. These artifacts can significantly alter whole brain high resolution T1-weighted (T1w) images that are extensively utilized for clinical diagnosis, for gray/white matter segmentation as well as for coregistration with functional time series. In T1 weighted 3D-MPRAGE sequences, it is possible to preserve a bulk amount of T1 contrast through space by using adiabatic inversion RF pulses that are insensitive to transmit B1 variations above a minimum threshold. However, large intensity variations persist in the images, which are significantly more difficult to address at very high field where RF coil B1 profiles become more heterogeneous. Another characteristic of T1w MPRAGE sequences is their intrinsic sensitivity to Proton Density and T2* contrast, which cannot be removed with post-processing algorithms utilized to correct for receive coil sensitivity. In this paper, we demonstrate a simple technique capable of producing normalized, high resolution T1w 3D-MPRAGE images that are devoid of receive coil sensitivity, Proton Density and T2* contrast. These images, which are suitable for routinely obtaining whole brain tissue segmentation at 7 Tesla, provide higher T1 contrast specificity than standard MPRAGE acquisitions. Our results show that removing the Proton Density component can help identifying small brain structures and that T2* induced artifacts can be removed from the images. The resulting unbiased T1w images can also be used to generate Maximum Intensity Projection angiograms, without additional data acquisition, that are inherently registered with T1w structural images. In addition, we introduce a simple technique to reduce residual signal intensity variations induced by Transmit B1 heterogeneity. Because this approach requires two 3D images, one divided with the other, head motion could create serious problems, especially at high spatial resolution. To alleviate such inter-scan motion problems, we developed a new sequence where the two contrast acquisitions are interleaved within a single scan. This interleaved approach however comes with greater risk of intra-scan motion issues because of a longer single scan time. Users can choose between these two trade offs depending on specific protocols and patient populations. We believe that the simplicity and the robustness of this double contrast based approach to address intensity field bias at high field and improve T1 contrast specificity, together with the capability of simultaneously obtaining angiography maps, advantageously counter balance the potential drawbacks of the technique, mainly a longer acquisition time and a moderate reduction in signal to noise ratio. PMID:19233292

Impact of plasma response on plasma displacements in DIII-D during application of external 3D perturbations

DOE PAGES

Wingen, Andreas; Ferraro, Nathaniel M.; Shafer, Morgan W.; ...

2014-05-23

The effects of applied non-axisymmetric resonant magnetic perturbations (RMPs) are predicted without and with self-consistent plasma response by modeling of the magnetic field structure and two-fluid MHD simulations, respectively. A synthetic diagnostic is used to simulate soft X-ray (SXR) emission within the steep gradient region of the pedestal, 0.98 > ψ > 0.94. The entire pedestal and edge region is characterized by large changes in plasma rotation and current density. Those parameters are expected to strongly affect the plasma response to RMPs. The M3D-C1 code takes into account this response self-consistently. The plasma response is investigated in detail and usedmore » in the forward modeling of the simulated local SXR emission, within the framework of the synthetic diagnostic. The resulting synthetic emission is compared to measured SXR data. The latter clearly shows helical m = 11 ± 1 displacements around the 11/3 rational surface of sizes up to 5 cm, which change with the poloidal angle. The synthetic emission with plasma response is used to explain the nature of the measured displacements. Different approaches are tested. One approach is based on the magnetic field structure to simulate local emission, which shows additional structures at the separatrix, that are caused by the lobes. Especially without plasma response, almost only separatrix structures are generated while no significant displacements are found further inside. Another approach to model local emission uses the fluid quantities electron density and temperature, as calculated by M3D-C1. Compared to the previous approach, based on the magnetic field structure, the emission simulated by the fluid approach with plasma response shows better agreement with the measured SXR data. To be specific, it has comparable displacements in the steep gradient region and no lobe structures at all. The helical displacements around the 11/3 surface are identified to be directly related to the kink response, caused by non-resonant amplification of various poloidal RMP modes due to plasma response. Regarding the latter, the role of different plasma parameters is investigated, but it appears that the electron rotation plays a key role in the formation of screening and resonant amplification, while the kinking appears to be sensitive to the edge current density. As a result, it is also hypothesised that the strength of the kink response is also correlated to edge-localized-mode (ELM) stability.« less

Magnetothermoelectric effects in graphene and their dependence on scatterer concentration, magnetic field, and band gap

NASA Astrophysics Data System (ADS)

Kundu, Arpan; Alrefae, Majed A.; Fisher, Timothy S.

2017-03-01

Using a semiclassical Boltzmann transport equation approach, we derive analytical expressions for electric and thermoelectric transport coefficients of graphene in the presence and absence of a magnetic field. Scattering due to acoustic phonons, charged impurities, and vacancies is considered in the model. Seebeck (Sxx) and Nernst (N) coefficients are evaluated as functions of carrier density, temperature, scatterer concentration, magnetic field, and induced band gap, and the results are compared to experimental data. Sxx is an odd function of Fermi energy, while N is an even function, as observed in experiments. The peak values of both coefficients are found to increase with the decreasing scatterer concentration and increasing temperature. Furthermore, opening a band gap decreases N but increases Sxx. Applying a magnetic field introduces an asymmetry in the variation of Sxx with Fermi energy across the Dirac point. The formalism is more accurate and computationally efficient than the conventional Green's function approach used to model transport coefficients and can be used to explore transport properties of other materials with Dirac cones such as Weyl semimetals.

The Combined Influence of Hydrostatic Pressure and Temperature on Nonlinear Optical Properties of GaAs/Ga0.7Al0.3As Morse Quantum Well in the Presence of an Applied Magnetic Field.

PubMed

Zhang, Zhi-Hai; Yuan, Jian-Hui; Guo, Kang-Xian

2018-04-25

Studies aimed at understanding the nonlinear optical (NLO) properties of GaAs/Ga 0.7 Al 0.3 As morse quantum well (QW) have focused on the intersubband optical absorption coefficients (OACs) and refractive index changes (RICs). These studies have taken two complimentary approaches: (1) The compact-density-matrix approach and iterative method have been used to obtain the expressions of OACs and RICs in morse QW. (2) Finite difference techniques have been used to obtain energy eigenvalues and their corresponding eigenfunctions of GaAs/Ga 0.7 Al 0.3 As morse QW under an applied magnetic field, hydrostatic pressure, and temperature. Our results show that the hydrostatic pressure and magnetic field have a significant influence on the position and the magnitude of the resonant peaks of the nonlinear OACs and RICs. Simultaneously, a saturation case is observed on the total absorption spectrum, which is modulated by the hydrostatic pressure and magnetic field. Physical reasons have been analyzed in depth.

Magneto-acousto-electrical tomography: a potential method for imaging current density and electrical impedance.

PubMed

Haider, S; Hrbek, A; Xu, Y

2008-06-01

Primarily this report outlines our investigation on utilizing magneto-acousto-electrical-tomography (MAET) to image the lead field current density in volume conductors. A lead field current density distribution is obtained when a current/voltage source is applied to a sample via a pair of electrodes. This is the first time a high-spatial-resolution image of current density is presented using MAET. We also compare an experimental image of current density in a sample with its corresponding numerical simulation. To image the lead field current density, rather than applying a current/voltage source directly to the sample, we place the sample in a static magnetic field and focus an ultrasonic pulse on the sample to simulate a point-like current dipole source at the focal point. Then by using electrodes we measure the voltage/current signal which, based on the reciprocity theorem, is proportional to a component of the lead field current density. In the theory section, we derive the equation relating the measured voltage to the lead field current density and the displacement velocity caused by ultrasound. The experimental data include the MAET signal and an image of the lead field current density for a thin sample. In addition, we discuss the potential improvements for MAET especially to overcome the limitation created by the observation that no signal was detected from the interior of a region having a uniform conductivity. As an auxiliary we offer a mathematical formula whereby the lead field current density may be utilized to reconstruct the distribution of the electrical impedance in a piecewise smooth object.

Asymptotically inspired moment-closure approximation for adaptive networks

NASA Astrophysics Data System (ADS)

Shkarayev, Maxim; Shaw, Leah

2012-02-01

Adaptive social networks, in which nodes and network structure co-evolve, are often described using a mean-field system of equations for the density of node and link types. These equations constitute an open system due to dependence on higher order topological structures. We propose a moment-closure approximation based on the analytical description of the system in an asymptotic regime. We apply the proposed approach to two examples of adaptive networks: recruitment to a cause model and epidemic spread model. We show a good agreement between the improved mean-field prediction and simulations of the full network system.

Topology of two-dimensional turbulent flows of dust and gas

NASA Astrophysics Data System (ADS)

Mitra, Dhrubaditya; Perlekar, Prasad

2018-04-01

We perform direct numerical simulations (DNS) of passive heavy inertial particles (dust) in homogeneous and isotropic two-dimensional turbulent flows (gas) for a range of Stokes number, St<1 . We solve for the particles using both a Lagrangian and an Eulerian approach (with a shock-capturing scheme). In the latter, the particles are described by a dust-density field and a dust-velocity field. We find the following: the dust-density field in our Eulerian simulations has the same correlation dimension d2 as obtained from the clustering of particles in the Lagrangian simulations for St<1 ; the cumulative probability distribution function of the dust density coarse grained over a scale r , in the inertial range, has a left tail with a power-law falloff indicating the presence of voids; the energy spectrum of the dust velocity has a power-law range with an exponent that is the same as the gas-velocity spectrum except at very high Fourier modes; the compressibility of the dust-velocity field is proportional to St2. We quantify the topological properties of the dust velocity and the gas velocity through their gradient matrices, called A and B , respectively. Our DNS confirms that the statistics of topological properties of B are the same in Eulerian and Lagrangian frames only if the Eulerian data are weighed by the dust density. We use this correspondence to study the statistics of topological properties of A in the Lagrangian frame from our Eulerian simulations by calculating density-weighted probability distribution functions. We further find that in the Lagrangian frame, the mean value of the trace of A is negative and its magnitude increases with St approximately as exp(-C /St) with a constant C ≈0.1 . The statistical distribution of different topological structures that appear in the dust flow is different in Eulerian and Lagrangian (density-weighted Eulerian) cases, particularly for St close to unity. In both of these cases, for small St the topological structures have close to zero divergence and are either vortical (elliptic) or strain dominated (hyperbolic, saddle). As St increases, the contribution to negative divergence comes mostly from saddles and the contribution to positive divergence comes from both vortices and saddles. Compared to the Eulerian case, the Lagrangian (density-weighted Eulerian) case has less outward spirals and more converging saddles. Inward spirals are the least probable topological structures in both cases.

Electron density window for best frequency performance, lowest phase noise and slowest degradation of GaN heterostructure field-effect transistors

NASA Astrophysics Data System (ADS)

Matulionis, Arvydas

2013-07-01

The problems in the realm of nitride heterostructure field-effect transistors (HFETs) are discussed in terms of a novel fluctuation-dissipation-based approach impelled by a recent demonstration of strong correlation of hot-electron fluctuations with frequency performance and degradation of the devices. The correlation has its genesis in the dissipation of the LO-mode heat accumulated by the non-equilibrium longitudinal optical phonons (hot phonons) confined in the channel that hosts the high-density hot-electron gas subjected to a high electric field. The LO-mode heat causes additional scattering of hot electrons and facilitates defect formation in a different manner than the conventional heat contained mainly in the acoustic phonon mode. We treat the heat dissipation problem in terms of the hot-phonon lifetime responsible for the conversion of the non-migrant hot phonons into migrant acoustic modes and other vibrations. The lifetime is measured over a wide range of electron density and supplied electric power. The optimal conditions for the dissipation of the LO-mode heat are associated with the plasmon-assisted disintegration of hot phonons. Signatures of plasmons are experimentally resolved in fluctuations, dissipation, hot-electron transport, transistor frequency performance, transistor phase noise and transistor reliability. In particular, a slower degradation and a faster operation of GaN-based HFETs take place inside the electron density window where the resonant plasmon-assisted ultrafast dissipation of the LO-mode heat comes into play. A novel heterostructure design for the possible improvement of HFET performance is proposed, implemented and tested.

Plasma-gun-assisted field-reversed configuration formation in a conical θ-pinch

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

Weber, T. E., E-mail: tweber@lanl.gov; Intrator, T. P.; Smith, R. J.

2015-04-15

Injection of plasma via an annular array of coaxial plasma guns during the pre-ionization phase of field-reversed configuration (FRC) formation is shown to catalyze the bulk ionization of a neutral gas prefill in the presence of a strong axial magnetic field and change the character of outward flux flow during field-reversal from a convective process to a much slower resistive diffusion process. This approach has been found to significantly improve FRC formation in a conical θ-pinch, resulting in a ∼350% increase in trapped flux at typical operating conditions, an expansion of accessible formation parameter space to lower densities and highermore » temperatures, and a reduction or elimination of several deleterious effects associated with the pre-ionization phase.« less

Influence of field dependent critical current density on flux profiles in high Tc superconductors

NASA Technical Reports Server (NTRS)

Takacs, S.

1990-01-01

The field distribution for superconducting cylinders and slabs with field dependent critical current densities in combined DC and AC magnetic fields and the corresponding magnetic fluxes are calculated. It is shown that all features of experimental magnetic-field profile measurements can be explained in the framework of field dependent critical current density. Even the quantitative agreement between the experimental and theoretical results using Kim's model is very good.

Information loss in effective field theory: Entanglement and thermal entropies

NASA Astrophysics Data System (ADS)

Boyanovsky, Daniel

2018-03-01

Integrating out high energy degrees of freedom to yield a low energy effective field theory leads to a loss of information with a concomitant increase in entropy. We obtain the effective field theory of a light scalar field interacting with heavy fields after tracing out the heavy degrees of freedom from the time evolved density matrix. The initial density matrix describes the light field in its ground state and the heavy fields in equilibrium at a common temperature T . For T =0 , we obtain the reduced density matrix in a perturbative expansion; it reveals an emergent mixed state as a consequence of the entanglement between light and heavy fields. We obtain the effective action that determines the time evolution of the reduced density matrix for the light field in a nonperturbative Dyson resummation of one-loop correlations of the heavy fields. The Von-Neumann entanglement entropy associated with the reduced density matrix is obtained for the nonresonant and resonant cases in the asymptotic long time limit. In the nonresonant case the reduced density matrix displays an incipient thermalization albeit with a wave-vector, time and coupling dependent effective temperature as a consequence of memory of initial conditions. The entanglement entropy is time independent and is the thermal entropy for this effective, nonequilibrium temperature. In the resonant case the light field fully thermalizes with the heavy fields, the reduced density matrix loses memory of the initial conditions and the entanglement entropy becomes the thermal entropy of the light field. We discuss the relation between the entanglement entropy ultraviolet divergences and renormalization.

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

Bonneville, Alain H.; Kouzes, Richard T.

Imaging subsurface geological formations, oil and gas reservoirs, mineral deposits, cavities or magma chambers under active volcanoes has been for many years a major quest of geophysicists and geologists. Since these objects cannot be observed directly, different indirect geophysical methods have been developed. They are all based on variations of certain physical properties of the subsurface that can be detected from the ground surface or from boreholes. Electrical resistivity, seismic wave’s velocities and density are certainly the most used properties. If we look at density, indirect estimates of density distributions are performed currently by seismic reflection methods - since themore » velocity of seismic waves depend also on density - but they are expensive and discontinuous in time. Direct estimates of density are performed using gravimetric data looking at variations of the gravity field induced by the density variations at depth but this is not sufficiently accurate. A new imaging technique using cosmic-ray muon detectors has emerged during the last decade and muon tomography - or muography - promises to provide, for the first time, a complete and precise image of the density distribution in the subsurface. Further, this novel approach has the potential to become a direct, real-time, and low-cost method for monitoring fluid displacement in subsurface reservoirs.« less

On the extended stellar structure around NGC 288

NASA Astrophysics Data System (ADS)

Piatti, Andrés E.

2018-01-01

We report on observational evidence of an extra-tidal clumpy structure around NGC 288 from homogeneous coverage of a large area with the Panoramic Survey Telescope and Rapid Response System (Pan-STARRS) PS1 data base. The extra-tidal star population has been disentangled from that of the Milky Way (MW) field by using a cleaning technique that successfully reproduces the stellar density, luminosity function and colour distributions of MW field stars. We have produced the cluster stellar density radial profile and a stellar density map from independent approaches, and we found the results to be in excellent agreement - the feature extends up to 3.5 times further than the cluster tidal radius. Previous works based on shallower photometric data sets have speculated on the existence of several long tidal tails, similar to that found in Pal 5. The present outcome shows that NGC 288 could hardly have such tails, but it favours the notion that the use of interactions with the MW tidal field has been a relatively inefficient process for stripping stars off the cluster. These results point to the need for a renewed overall study of the external regions of Galactic globular clusters (GGCs) in order to reliably characterize them. It will then be possible to investigate whether there is any connection between detected tidal tails, extra-tidal stellar populations and extended diffuse halo-like structures, and the dynamical histories of GGCs in the Galaxy.

First-principles simulation for strong and ultra-short laser pulse propagation in dielectrics

NASA Astrophysics Data System (ADS)

Yabana, K.

2016-05-01

We develop a computational approach for interaction between strong laser pulse and dielectrics based on time-dependent density functional theory (TDDFT). In this approach, a key ingredient is a solver to simulate electron dynamics in a unit cell of solids under a time-varying electric field that is a time-dependent extension of the static band calculation. This calculation can be regarded as a constitutive relation, providing macroscopic electric current for a given electric field applied to the medium. Combining the solver with Maxwell equations for electromagnetic fields of the laser pulse, we describe propagation of laser pulses in dielectrics without any empirical parameters. An important output from the coupled Maxwell+TDDFT simulation is the energy transfer from the laser pulse to electrons in the medium. We have found an abrupt increase of the energy transfer at certain laser intensity close to damage threshold. We also estimate damage threshold by comparing the transferred energy with melting and cohesive energies. It shows reasonable agreement with measurements.

A PDF projection method: A pressure algorithm for stand-alone transported PDFs

NASA Astrophysics Data System (ADS)

Ghorbani, Asghar; Steinhilber, Gerd; Markus, Detlev; Maas, Ulrich

2015-03-01

In this paper, a new formulation of the projection approach is introduced for stand-alone probability density function (PDF) methods. The method is suitable for applications in low-Mach number transient turbulent reacting flows. The method is based on a fractional step method in which first the advection-diffusion-reaction equations are modelled and solved within a particle-based PDF method to predict an intermediate velocity field. Then the mean velocity field is projected onto a space where the continuity for the mean velocity is satisfied. In this approach, a Poisson equation is solved on the Eulerian grid to obtain the mean pressure field. Then the mean pressure is interpolated at the location of each stochastic Lagrangian particle. The formulation of the Poisson equation avoids the time derivatives of the density (due to convection) as well as second-order spatial derivatives. This in turn eliminates the major sources of instability in the presence of stochastic noise that are inherent in particle-based PDF methods. The convergence of the algorithm (in the non-turbulent case) is investigated first by the method of manufactured solutions. Then the algorithm is applied to a one-dimensional turbulent premixed flame in order to assess the accuracy and convergence of the method in the case of turbulent combustion. As a part of this work, we also apply the algorithm to a more realistic flow, namely a transient turbulent reacting jet, in order to assess the performance of the method.

Combining 7Li NMR field-cycling relaxometry and stimulated-echo experiments: a powerful approach to lithium ion dynamics in solid-state electrolytes.

PubMed

Graf, Magnus; Kresse, Benjamin; Privalov, Alexei F; Vogel, Michael

2013-01-01

We use (7)Li NMR to study lithium ion dynamics in a (Li2S)-(P2S5) glass. In particular, it is shown that a combination of (7)Li field-cycling relaxometry and (7)Li stimulated-echo experiments allows us to cover a time window extending over 10 orders of magnitude without any gaps. While the (7)Li stimulated-echo method proved suitable to measure correlation functions F2(t) of lithium ion dynamics in solids in recent years, we establish the (7)Li field-cycling technique as a versatile tool to ascertain the spectral density J2(ω) of the lithium ionic motion in this contribution. It is found that the dynamic range of (7)Li field-cycling relaxometry is 10(-9)-10(-5)s and, hence, it complements in an ideal way that of (7)Li stimulated-echo experiments, which amounts to 10(-5)-10(1)s. Transformations between time and frequency domains reveal that the field-cycling and stimulated-echo approaches yield results for the translational motion of the lithium ions that are consistent both with each other and with findings for the motional narrowing of (7)Li NMR spectra of the studied (Li2S)-(P2S5) glass. In the (7)Li field-cycling studies of the (Li2S)-(P2S5) glass, we observe the translational ionic motion at higher temperatures and the nearly constant loss at lower temperatures. For the former motion, the frequency dependence of the measured spectral density is well described by a Cole-Davidson function. For the latter phenomenon, which was considered as an universal phenomenon of disordered solids in the literature, we find an exponential temperature dependence. Copyright © 2013 Elsevier Inc. All rights reserved.

The Excursion Set Theory of Halo Mass Functions, Halo Clustering, and Halo Growth

NASA Astrophysics Data System (ADS)

Zentner, Andrew R.

I review the excursion set theory with particular attention toward applications to cold dark matter halo formation and growth, halo abundance, and halo clustering. After a brief introduction to notation and conventions, I begin by recounting the heuristic argument leading to the mass function of bound objects given by Press and Schechter. I then review the more formal derivation of the Press-Schechter halo mass function that makes use of excursion sets of the density field. The excursion set formalism is powerful and can be applied to numerous other problems. I review the excursion set formalism for describing both halo clustering and bias and the properties of void regions. As one of the most enduring legacies of the excursion set approach and one of its most common applications, I spend considerable time reviewing the excursion set theory of halo growth. This section of the review culminates with the description of two Monte Carlo methods for generating ensembles of halo mass accretion histories. In the last section, I emphasize that the standard excursion set approach is the result of several simplifying assumptions. Dropping these assumptions can lead to more faithful predictions and open excursion set theory to new applications. One such assumption is that the height of the barriers that define collapsed objects is a constant function of scale. I illustrate the implementation of the excursion set approach for barriers of arbitrary shape. One such application is the now well-known improvement of the excursion set mass function derived from the "moving" barrier for ellipsoidal collapse. I also emphasize that the statement that halo accretion histories are independent of halo environment in the excursion set approach is not a general prediction of the theory. It is a simplifying assumption. I review the method for constructing correlated random walks of the density field in the more general case. I construct a simple toy model to illustrate that excursion set theory (with a constant barrier height) makes a simple and general prediction for the relation between halo accretion histories and the large-scale environments of halos: regions of high density preferentially contain late-forming halos and conversely for regions of low density. I conclude with a brief discussion of the importance of this prediction relative to recent numerical studies of the environmental dependence of halo properties.

Evaluating impacts using a BACI design, ratios, and a Bayesian approach with a focus on restoration.

PubMed

Conner, Mary M; Saunders, W Carl; Bouwes, Nicolaas; Jordan, Chris

2015-10-01

Before-after-control-impact (BACI) designs are an effective method to evaluate natural and human-induced perturbations on ecological variables when treatment sites cannot be randomly chosen. While effect sizes of interest can be tested with frequentist methods, using Bayesian Markov chain Monte Carlo (MCMC) sampling methods, probabilities of effect sizes, such as a ≥20 % increase in density after restoration, can be directly estimated. Although BACI and Bayesian methods are used widely for assessing natural and human-induced impacts for field experiments, the application of hierarchal Bayesian modeling with MCMC sampling to BACI designs is less common. Here, we combine these approaches and extend the typical presentation of results with an easy to interpret ratio, which provides an answer to the main study question-"How much impact did a management action or natural perturbation have?" As an example of this approach, we evaluate the impact of a restoration project, which implemented beaver dam analogs, on survival and density of juvenile steelhead. Results indicated the probabilities of a ≥30 % increase were high for survival and density after the dams were installed, 0.88 and 0.99, respectively, while probabilities for a higher increase of ≥50 % were variable, 0.17 and 0.82, respectively. This approach demonstrates a useful extension of Bayesian methods that can easily be generalized to other study designs from simple (e.g., single factor ANOVA, paired t test) to more complicated block designs (e.g., crossover, split-plot). This approach is valuable for estimating the probabilities of restoration impacts or other management actions.

An integrated approach to evaluate the Aji-Chai potash resources in Iran using potential field data

NASA Astrophysics Data System (ADS)

Abedi, Maysam

2018-03-01

This work presents an integrated application of potential field data to discover potash-bearing evaporite sources in Aji-Chai salt deposit, located in east Azerbaijan province, northwest of Iran. Low density and diamagnetic effect of salt minerals, i.e. potash, give rise to promising potential field anomalies that assist to localize sought blind targets. The halokinetic-type potash-bearing salts in the prospect zone have flowed upward and intruded into surrounded sedimentary sequences dominated frequently by marl, gypsum and alluvium terraces. Processed gravity and magnetic data delineated a main potash source with negative gravity and magnetic amplitude responses. To better visualize these evaporite deposits, 3D model of density contrast and magnetic susceptibility was constructed through constrained inversion of potential field data. A mixed-norm regularization technique was taken into account to generate sharp and compact geophysical models. Since tectonic pressure causes vertical movement of the potash in the studied region, a simple vertical cylindrical shape is an appropriate geometry to simulate these geological targets. Therefore, structural index (i.e. decay rate of potential field amplitude with distance) of such assumed source was embedded in the inversion program as a geometrical constraint to image these geologically plausible sources. In addition, the top depth of the main and the adjacent sources were estimated 39 m and 22 m, respectively, via the combination of the analytic signal and the Euler deconvolution techniques. Drilling result also indicated that the main source of potash starts at a depth of 38 m. The 3D models of the density contrast and the magnetic susceptibility (assuming a superficial sedimentary cover as a hard constraint in the inversion algorithm) demonstrated that potash source has an extension in depth less than 150 m.

Productivity and population density estimates of the dengue vector mosquito Aedes aegypti (Stegomyia aegypti) in Australia.

PubMed

Williams, C R; Johnson, P H; Ball, T S; Ritchie, S A

2013-09-01

New mosquito control strategies centred on the modifying of populations require knowledge of existing population densities at release sites and an understanding of breeding site ecology. Using a quantitative pupal survey method, we investigated production of the dengue vector Aedes aegypti (L.) (Stegomyia aegypti) (Diptera: Culicidae) in Cairns, Queensland, Australia, and found that garden accoutrements represented the most common container type. Deliberately placed 'sentinel' containers were set at seven houses and sampled for pupae over 10 weeks during the wet season. Pupal production was approximately constant; tyres and buckets represented the most productive container types. Sentinel tyres produced the largest female mosquitoes, but were relatively rare in the field survey. We then used field-collected data to make estimates of per premises population density using three different approaches. Estimates of female Ae. aegypti abundance per premises made using the container-inhabiting mosquito simulation (CIMSiM) model [95% confidence interval (CI) 18.5-29.1 females] concorded reasonably well with estimates obtained using a standing crop calculation based on pupal collections (95% CI 8.8-22.5) and using BG-Sentinel traps and a sampling rate correction factor (95% CI 6.2-35.2). By first describing local Ae. aegypti productivity, we were able to compare three separate population density estimates which provided similar results. We anticipate that this will provide researchers and health officials with several tools with which to make estimates of population densities. © 2012 The Royal Entomological Society.

Dependence of mobility on shallow localized gap states in single-crystal organic field-effect-transistors

NASA Astrophysics Data System (ADS)

Butko, V. Y.; So, W.; Lang, D. V.; Chi, X.; Lashley, J. C.; Ramirez, A. P.

2009-12-01

In order to optimize the performance of molecular organic electronic devices it is important to study the intermolecular density of states and charge transport mechanisms in the environment of crystalline organic material. Using this approach in Field Effect Transistors (FETs) we show that material purification improves carrier mobility and decreases density of the deep localized electronic state. We also report a general exponential energy dependence of the density of localized states in a vicinity of the mobility edge (Fermi energies up to ∼7 times higher than the thermal energy (kT)) in a variety of the extensively purified molecular organic crystal FETs. This observation and the low activation energy of the order of ∼kT suggest that molecular structural misplacements of the sizes that are comparable with thermal molecular modes rather than impurity deep traps play a role in formation of these shallow states. We find that the charge carrier mobility in the FET nanochannels, μeff, is parameterized by two factors, the free-carrier mobility, μ0, and the ratio of the free carrier density to the total carrier density induced by gate bias. Crystalline FETs fabricated from rubrene, pentacene, and tetracene have a high free-carrier mobility, μ0∼50 cm2/Vs, at 300 K with lower device μeff dominated by localized shallow gap states. This relationship suggests that further improvements in electronic performance could be possible with enhanced device quality.

The influence of magnetic fields on the wake field and stopping power of an ion-beam pulse in plasmas

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

Zhao, Xiao-ying; Zhang, Ya-ling; Duan, Wen-shan

2015-09-15

We performed two-dimensional particle-in-cell simulations to investigate how a magnetic field affects the wake field and stopping power of an ion-beam pulse moving in plasmas. The corresponding density of plasma electrons is investigated. At a weak magnetic field, the wakes exhibit typical V-shaped cone structures. As the magnetic field strengthens, the wakes spread and lose their typical V-shaped structures. At a sufficiently strong magnetic field, the wakes exhibit conversed V-shaped structures. Additionally, strengthening the magnetic field reduces the stopping power in regions of low and high beam density. However, the influence of the magnetic field becomes complicated in regions ofmore » moderate beam density. The stopping power increases in a weak magnetic field, but it decreases in a strong magnetic field. At high beam density and moderate magnetic field, two low-density channels of plasma electrons appear on both sides of the incident beam pulse trajectory. This is because electrons near the beam pulses will be attracted and move along with the beam pulses, while other electrons nearby are restricted by the magnetic field and cannot fill the gap.« less

Nonpolynomial Lagrangian approach to regular black holes

NASA Astrophysics Data System (ADS)

Colléaux, Aimeric; Chinaglia, Stefano; Zerbini, Sergio

We present a review on Lagrangian models admitting spherically symmetric regular black holes (RBHs), and cosmological bounce solutions. Nonlinear electrodynamics, nonpolynomial gravity, and fluid approaches are explained in details. They consist respectively in a gauge invariant generalization of the Maxwell-Lagrangian, in modifications of the Einstein-Hilbert action via nonpolynomial curvature invariants, and finally in the reconstruction of density profiles able to cure the central singularity of black holes. The nonpolynomial gravity curvature invariants have the special property to be second-order and polynomial in the metric field, in spherically symmetric spacetimes. Along the way, other models and results are discussed, and some general properties that RBHs should satisfy are mentioned. A covariant Sakharov criterion for the absence of singularities in dynamical spherically symmetric spacetimes is also proposed and checked for some examples of such regular metric fields.

Universal Long Ranged Correlations in Driven Binary Mixtures

NASA Astrophysics Data System (ADS)

Poncet, Alexis; Bénichou, Olivier; Démery, Vincent; Oshanin, Gleb

2017-03-01

When two populations of "particles" move in opposite directions, like oppositely charged colloids under an electric field or intersecting flows of pedestrians, they can move collectively, forming lanes along their direction of motion. The nature of this "laning transition" is still being debated and, in particular, the pair correlation functions, which are the key observables to quantify this phenomenon, have not been characterized yet. Here, we determine the correlations using an analytical approach based on a linearization of the stochastic equations for the density fields, which is valid for dense systems of soft particles. We find that the correlations decay algebraically along the direction of motion, and have a self-similar exponential profile in the transverse direction. Brownian dynamics simulations confirm our theoretical predictions and show that they also hold beyond the validity range of our analytical approach, pointing to a universal behavior.

Modeling plant density and ponding water effects on flooded rice evapotranspiration and crop coefficients: critical discussion about the concepts used in current methods

NASA Astrophysics Data System (ADS)

Aschonitis, Vassilis; Diamantopoulou, Maria; Papamichail, Dimitris

2018-05-01

The aim of the study is to propose new modeling approaches for daily estimations of crop coefficient K c for flooded rice ( Oryza sativa L., ssp. indica) under various plant densities. Non-linear regression (NLR) and artificial neural networks (ANN) were used to predict K c based on leaf area index LAI, crop height, wind speed, water albedo, and ponding water depth. Two years of evapotranspiration ET c measurements from lysimeters located in a Mediterranean environment were used in this study. The NLR approach combines bootstrapping and Bayesian sensitivity analysis based on a semi-empirical formula. This approach provided significant information about the hidden role of the same predictor variables in the Levenberg-Marquardt ANN approach, which improved K c predictions. Relationships of production versus ET c were also built and verified by data obtained from Australia. The results of the study showed that the daily K c values, under extremely high plant densities (e.g., for LAI max > 10), can reach extremely high values ( K c > 3) during the reproductive stage. Justifications given in the discussion question both the K c values given by FAO and the energy budget approaches, which assume that ET c cannot exceed a specific threshold defined by the net radiation. These approaches can no longer explain the continuous increase of global rice yields (currently are more than double in comparison to the 1960s) due to the improvement of cultivars and agriculture intensification. The study suggests that the safest method to verify predefined or modeled K c values is through preconstructed relationships of production versus ET c using field measurements.

Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach

NASA Astrophysics Data System (ADS)

Sander, Tobias; Kresse, Georg

2017-02-01

Linear optical properties can be calculated by solving the time-dependent density functional theory equations. Linearization of the equation of motion around the ground state orbitals results in the so-called Casida equation, which is formally very similar to the Bethe-Salpeter equation. Alternatively one can determine the spectral functions by applying an infinitely short electric field in time and then following the evolution of the electron orbitals and the evolution of the dipole moments. The long wavelength response function is then given by the Fourier transformation of the evolution of the dipole moments in time. In this work, we compare the results and performance of these two approaches for the projector augmented wave method. To allow for large time steps and still rely on a simple difference scheme to solve the differential equation, we correct for the errors in the frequency domain, using a simple analytic equation. In general, we find that both approaches yield virtually indistinguishable results. For standard density functionals, the time evolution approach is, with respect to the computational performance, clearly superior compared to the solution of the Casida equation. However, for functionals including nonlocal exchange, the direct solution of the Casida equation is usually much more efficient, even though it scales less beneficial with the system size. We relate this to the large computational prefactors in evaluating the nonlocal exchange, which renders the time evolution algorithm fairly inefficient.

Inferring physical properties of galaxies from their emission-line spectra

NASA Astrophysics Data System (ADS)

Ucci, G.; Ferrara, A.; Gallerani, S.; Pallottini, A.

2017-02-01

We present a new approach based on Supervised Machine Learning algorithms to infer key physical properties of galaxies (density, metallicity, column density and ionization parameter) from their emission-line spectra. We introduce a numerical code (called GAME, GAlaxy Machine learning for Emission lines) implementing this method and test it extensively. GAME delivers excellent predictive performances, especially for estimates of metallicity and column densities. We compare GAME with the most widely used diagnostics (e.g. R23, [N II] λ6584/Hα indicators) showing that it provides much better accuracy and wider applicability range. GAME is particularly suitable for use in combination with Integral Field Unit spectroscopy, both for rest-frame optical/UV nebular lines and far-infrared/sub-millimeter lines arising from photodissociation regions. Finally, GAME can also be applied to the analysis of synthetic galaxy maps built from numerical simulations.

Impact of density information on Rayleigh surface wave inversion results

NASA Astrophysics Data System (ADS)

Ivanov, Julian; Tsoflias, Georgios; Miller, Richard D.; Peterie, Shelby; Morton, Sarah; Xia, Jianghai

2016-12-01

We assessed the impact of density on the estimation of inverted shear-wave velocity (Vs) using the multi-channel analysis of surface waves (MASW) method. We considered the forward modeling theory, evaluated model sensitivity, and tested the effect of density information on the inversion of seismic data acquired in the Arctic. Theoretical review, numerical modeling and inversion of modeled and real data indicated that the density ratios between layers, not the actual density values, impact the determination of surface-wave phase velocities. Application on real data compared surface-wave inversion results using: a) constant density, the most common approach in practice, b) indirect density estimates derived from refraction compressional-wave velocity observations, and c) from direct density measurements in a borehole. The use of indirect density estimates reduced the final shear-wave velocity (Vs) results typically by 6-7% and the use of densities from a borehole reduced the final Vs estimates by 10-11% compared to those from assumed constant density. In addition to the improved absolute Vs accuracy, the resulting overall Vs changes were unevenly distributed laterally when viewed on a 2-D section leading to an overall Vs model structure that was more representative of the subsurface environment. It was observed that the use of constant density instead of increasing density with depth not only can lead to Vs overestimation but it can also create inaccurate model structures, such as a low-velocity layer. Thus, optimal Vs estimations can be best achieved using field estimates of subsurface density ratios.

Evaluation of non-destructive density determination for QA/QC acceptance testing : research project capsule.

DOT National Transportation Integrated Search

2017-08-01

LTRCs Geotechnical and Asphalt groups will be conducting two separate field and laboratory evaluations. The Geotechnical group will evaluate field densities of soil layers and the asphalt group will evaluate field densities on asphalt pavement lay...

Density scaling on n  =  1 error field penetration in ohmically heated discharges in EAST

NASA Astrophysics Data System (ADS)

Wang, Hui-Hui; Sun, You-Wen; Shi, Tong-Hui; Zang, Qing; Liu, Yue-Qiang; Yang, Xu; Gu, Shuai; He, Kai-Yang; Gu, Xiang; Qian, Jin-Ping; Shen, Biao; Luo, Zheng-Ping; Chu, Nan; Jia, Man-Ni; Sheng, Zhi-Cai; Liu, Hai-Qing; Gong, Xian-Zu; Wan, Bao-Nian; Contributors, EAST

2018-05-01

Density scaling of error field penetration in EAST is investigated with different n  =  1 magnetic perturbation coil configurations in ohmically heated discharges. The density scalings of error field penetration thresholds under two magnetic perturbation spectra are br\\propto n_e0.5 and br\\propto n_e0.6 , where b r is the error field and n e is the line averaged electron density. One difficulty in understanding the density scaling is that key parameters other than density in determining the field penetration process may also be changed when the plasma density changes. Therefore, they should be determined from experiments. The estimated theoretical analysis (br\\propto n_e0.54 in lower density region and br\\propto n_e0.40 in higher density region), using the density dependence of viscosity diffusion time, electron temperature and mode frequency measured from the experiments, is consistent with the observed scaling. One of the key points to reproduce the observed scaling in EAST is that the viscosity diffusion time estimated from energy confinement time is almost constant. It means that the plasma confinement lies in saturation ohmic confinement regime rather than the linear Neo-Alcator regime causing weak density dependence in the previous theoretical studies.

Observation of low magnetic field density peaks in helicon plasma

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

Barada, Kshitish K.; Chattopadhyay, P. K.; Ghosh, J.

2013-04-15

Single density peak has been commonly observed in low magnetic field (<100 G) helicon discharges. In this paper, we report the observations of multiple density peaks in low magnetic field (<100 G) helicon discharges produced in the linear helicon plasma device [Barada et al., Rev. Sci. Instrum. 83, 063501 (2012)]. Experiments are carried out using argon gas with m = +1 right helical antenna operating at 13.56 MHz by varying the magnetic field from 0 G to 100 G. The plasma density varies with varying the magnetic field at constant input power and gas pressure and reaches to its peakmore » value at a magnetic field value of {approx}25 G. Another peak of smaller magnitude in density has been observed near 50 G. Measurement of amplitude and phase of the axial component of the wave using magnetic probes for two magnetic field values corresponding to the observed density peaks indicated the existence of radial modes. Measured parallel wave number together with the estimated perpendicular wave number suggests oblique mode propagation of helicon waves along the resonance cone boundary for these magnetic field values. Further, the observations of larger floating potential fluctuations measured with Langmuir probes at those magnetic field values indicate that near resonance cone boundary; these electrostatic fluctuations take energy from helicon wave and dump power to the plasma causing density peaks.« less

Quantifying the interplay between gravity and magnetic field in molecular clouds - a possible multiscale energy equipartition in NGC 6334

NASA Astrophysics Data System (ADS)

Li, Guang-Xing; Burkert, Andreas

2018-02-01

The interplay between gravity, turbulence and the magnetic field determines the evolution of the molecular interstellar medium (ISM) and the formation of the stars. In spite of growing interests, there remains a lack of understanding of the importance of magnetic field over multiple scales. We derive the magnetic energy spectrum - a measure that constraints the multiscale distribution of the magnetic energy, and compare it with the gravitational energy spectrum derived in Li & Burkert. In our formalism, the gravitational energy spectrum is purely determined by the surface density probability density distribution (PDF), and the magnetic energy spectrum is determined by both the surface density PDF and the magnetic field-density relation. If regions have density PDFs close to P(Σ) ˜ Σ-2 and a universal magnetic field-density relation B ˜ ρ1/2, we expect a multiscale near equipartition between gravity and the magnetic fields. This equipartition is found to be true in NGC 6334, where estimates of magnetic fields over multiple scales (from 0.1 pc to a few parsec) are available. However, the current observations are still limited in sample size. In the future, it is necessary to obtain multiscale measurements of magnetic fields from different clouds with different surface density PDFs and apply our formalism to further study the gravity-magnetic field interplay.

Water-processed carbon nanotube/graphene hybrids with enhanced field emission properties

NASA Astrophysics Data System (ADS)

Song, Meng; Xu, Peng; Song, Yenan; Wang, Xu; Li, Zhenhua; Shang, Xuefu; Wu, Huizhen; Zhao, Pei; Wang, Miao

2015-09-01

Integrating carbon nanotubes (CNTs) and graphene into hybrid structures provides a novel approach to three dimensional (3D) materials with advantageous properties. Here we present a water-processing method to create integrated CNT/graphene hybrids and test their field emission properties. With an optimized mass ratio of CNTs to graphene, the hybrid shows a significantly enhanced field emission performance, such as turn-on electric field of 0.79 V/μm, threshold electric field of 1.05 V/μm, maximum current density of 0.1 mA/cm2, and field enhancement factor of ˜1.3 × 104. The optimized mass ratio for field emission emphasizes the importance of both CNTs and graphene in the hybrid. We also hypothesize a possible mechanism for this enhanced field emission performance from the CNT/graphene hybrid. During the solution treatment, graphene oxide behaves as surfactant sheets for CNTs to form a well dispersed solution, which leads to a better organized 3D structure with more conducting channels for electron transport.

Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state.

PubMed

Sukhomlinov, Sergey V; Müser, Martin H

2015-12-14

In this work, we study how including charge transfer into force fields affects the predicted elastic and vibrational Γ-point properties of ionic crystals, in particular those of rock salt. In both analytical and numerical calculations, we find that charge transfer generally leads to a negative contribution to the Cauchy pressure, P(C) ≡ C12 - C66, where C12 and C66 are elements of the elastic tensor. This contribution increases in magnitude with pressure for different charge-transfer approaches in agreement with results obtained with density functional theory (DFT). However, details of the charge-transfer models determine the pressure dependence of the longitudinal optical-transverse optical splitting and that for partial charges. These last two quantities increase with density as long as the chemical hardness depends at most weakly on the environment while experiments and DFT find a decrease. In order to reflect the correct trends, the charge-transfer expansion has to be made around ions and the chemical (bond) hardness has to increase roughly exponentially with inverse density or bond lengths. Finally, the adjustable force-field parameters only turn out meaningful, when the expansion is made around ions.

Evaluating potential conservation conflicts between two listed species: Sea otters and black abalone

USGS Publications Warehouse

Raimondi, Peter T.; Jurgens, Laura J.; Tinker, M. Tim

2015-01-01

Population consequences of endangered species interacting as predators and prey have been considered theoretically and legally, but rarely investigated in the field. We examined relationships between spatially variable populations of a predator, the California sea otter, Enhydra lutris nereis, and a prey species, the black abalone, Haliotis cracherodii. Both species are federally listed under the Endangered Species Act and co-occur along the coast of California. We compared the local abundance and habitat distribution of black abalone at 12 sites with varying densities of sea otters. All of the populations of abalone we examined were in the geographic area currently unaffected by withering disease, which has decimated populations south of the study area. Surprisingly, our findings indicate that sea otter density is positively associated with increased black abalone density. The presence of sea otters also correlated with a shift in black abalone to habitat conferring greater refuge, which could decrease illegal human harvest. These results highlight the need for a multi-species approach to conservation management of the two species, and demonstrate the importance of using field-collected data rather than simple trophic assumptions to understand relationships between jointly vulnerable predator and prey populations.

Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state

NASA Astrophysics Data System (ADS)

Sukhomlinov, Sergey V.; Müser, Martin H.

2015-12-01

In this work, we study how including charge transfer into force fields affects the predicted elastic and vibrational Γ-point properties of ionic crystals, in particular those of rock salt. In both analytical and numerical calculations, we find that charge transfer generally leads to a negative contribution to the Cauchy pressure, PC ≡ C12 - C66, where C12 and C66 are elements of the elastic tensor. This contribution increases in magnitude with pressure for different charge-transfer approaches in agreement with results obtained with density functional theory (DFT). However, details of the charge-transfer models determine the pressure dependence of the longitudinal optical-transverse optical splitting and that for partial charges. These last two quantities increase with density as long as the chemical hardness depends at most weakly on the environment while experiments and DFT find a decrease. In order to reflect the correct trends, the charge-transfer expansion has to be made around ions and the chemical (bond) hardness has to increase roughly exponentially with inverse density or bond lengths. Finally, the adjustable force-field parameters only turn out meaningful, when the expansion is made around ions.

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes

NASA Astrophysics Data System (ADS)

Wilbraham, Liam; Adamo, Carlo; Ciofini, Ilaria

2018-01-01

The computationally assisted, accelerated design of inorganic functional materials often relies on the ability of a given electronic structure method to return the correct electronic ground state of the material in question. Outlining difficulties with current density functionals and wave function-based approaches, we highlight why double hybrid density functionals represent promising candidates for this purpose. In turn, we show that PBE0-DH (and PBE-QIDH) offers a significant improvement over its hybrid parent functional PBE0 [as well as B3LYP* and coupled cluster singles and doubles with perturbative triples (CCSD(T))] when computing spin-state splitting energies, using high-level diffusion Monte Carlo calculations as a reference. We refer to the opposing influence of Hartree-Fock (HF) exchange and MP2, which permits higher levels of HF exchange and a concomitant reduction in electronic density error, as the reason for the improved performance of double-hybrid functionals relative to hybrid functionals. Additionally, using 16 transition metal (Fe and Co) complexes, we show that low-spin states are stabilised by increasing contributions from MP2 within the double hybrid formulation. Furthermore, this stabilisation effect is more prominent for high field strength ligands than low field strength ligands.

Continuum description of ionic and dielectric shielding for molecular-dynamics simulations of proteins in solution

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2004-01-01

We extend our continuum description of solvent dielectrics in molecular-dynamics (MD) simulations [B. Egwolf and P. Tavan, J. Chem. Phys. 118, 2039 (2003)], which has provided an efficient and accurate solution of the Poisson equation, to ionic solvents as described by the linearized Poisson-Boltzmann (LPB) equation. We start with the formulation of a general theory for the electrostatics of an arbitrarily shaped molecular system, which consists of partially charged atoms and is embedded in a LPB continuum. This theory represents the reaction field induced by the continuum in terms of charge and dipole densities localized within the molecular system. Because these densities cannot be calculated analytically for systems of arbitrary shape, we introduce an atom-based discretization and a set of carefully designed approximations. This allows us to represent the densities by charges and dipoles located at the atoms. Coupled systems of linear equations determine these multipoles and can be rapidly solved by iteration during a MD simulation. The multipoles yield the reaction field forces and energies. Finally, we scrutinize the quality of our approach by comparisons with an analytical solution restricted to perfectly spherical systems and with results of a finite difference method.

Influence of a falling edge on high power microwave pulse combination

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

Li, Jiawei; Huang, Wenhua; Science and Technology on High Power Microwave Laboratory, Northwest Institute of Nuclear Technology, Xi'an 710024

This paper presents an explanation of the influence of a microwave falling edge on high-power microwave pulse combination. Through particle-in-cell simulations, we discover that the falling edge is the driving factor that limits the output power of the combined pulses. We demonstrate that the space charge field, which accumulates to become comparable to the E-field at the falling edge of the former pulse, will trap the electrons in the gas layer and decrease its energy to attain a high ionization rate. Hence, avalanche discharge, caused by trapped electrons, makes the plasma density to approach the critical density and cuts offmore » the latter microwave pulse. An X-band combination experiment is conducted with different pulse intervals. This experiment confirms that the high density plasma induced by the falling edge can cut off the latter pulse, and that the time required for plasma recombination in the transmission channel is several microseconds. To ensure a high output power for combined pulses, the latter pulse should be moved ahead of the falling edge of the former one, and consequently, a beat wave with high peak power becomes the output by adding two pulses with normal amplitudes.« less

Evaluating potential conservation conflicts between two listed species: sea otters and black abalone.

PubMed

Raimondi, Peter; Jurgens, Laura J; Tinker, M Tim

2015-11-01

Population consequences of endangered species interacting as predators and prey have been considered theoretically and legally, but rarely investigated in the field. We examined relationships between spatially variable populations of a predator, the California sea otter, Enhydra lutris nereis, and a prey species, the black abalone, Haliotis cracherodii. Both species are federally listed under the Endangered Species Act and co-occur along the coast of California. We compared the local abundance and habitat distribution of black abalone at 12 sites with varying densities of sea otters. All of the populations of abalone we examined were in the geographic area currently unaffected by withering disease, which has decimated populations south of the study area. Surprisingly, our findings indicate that sea otter density is positively associated with increased black abalone density. The presence of sea otters also correlated with a shift in black abalone to habitat conferring greater refuge, which could decrease illegal human harvest. These results highlight the need for a multi-species approach to conservation management of the two species, and demonstrate the importance of using field-collected data rather than simple trophic assumptions to understand relationships between jointly vulnerable predator and prey populations.

Influence of a falling edge on high power microwave pulse combination

NASA Astrophysics Data System (ADS)

Li, Jiawei; Huang, Wenhua; Zhu, Qi; Xiao, Renzhen; Shao, Hao

2016-07-01

This paper presents an explanation of the influence of a microwave falling edge on high-power microwave pulse combination. Through particle-in-cell simulations, we discover that the falling edge is the driving factor that limits the output power of the combined pulses. We demonstrate that the space charge field, which accumulates to become comparable to the E-field at the falling edge of the former pulse, will trap the electrons in the gas layer and decrease its energy to attain a high ionization rate. Hence, avalanche discharge, caused by trapped electrons, makes the plasma density to approach the critical density and cuts off the latter microwave pulse. An X-band combination experiment is conducted with different pulse intervals. This experiment confirms that the high density plasma induced by the falling edge can cut off the latter pulse, and that the time required for plasma recombination in the transmission channel is several microseconds. To ensure a high output power for combined pulses, the latter pulse should be moved ahead of the falling edge of the former one, and consequently, a beat wave with high peak power becomes the output by adding two pulses with normal amplitudes.

Current reversals and metastable states in the infinite Bose-Hubbard chain with local particle loss

NASA Astrophysics Data System (ADS)

Kiefer-Emmanouilidis, M.; Sirker, J.

2017-12-01

We present an algorithm which combines the quantum trajectory approach to open quantum systems with a density-matrix renormalization-group scheme for infinite one-dimensional lattice systems. We apply this method to investigate the long-time dynamics in the Bose-Hubbard model with local particle loss starting from a Mott-insulating initial state with one boson per site. While the short-time dynamics can be described even quantitatively by an equation of motion (EOM) approach at the mean-field level, many-body interactions lead to unexpected effects at intermediate and long times: local particle currents far away from the dissipative site start to reverse direction ultimately leading to a metastable state with a total particle current pointing away from the lossy site. An alternative EOM approach based on an effective fermion model shows that the reversal of currents can be understood qualitatively by the creation of holon-doublon pairs at the edge of the region of reduced particle density. The doublons are then able to escape while the holes move towards the dissipative site, a process reminiscent—in a loose sense—of Hawking radiation.

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

PubMed

Verma, Prakash; Bartlett, Rodney J

2014-05-14

This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

A tool for the estimation of the distribution of landslide area in R

NASA Astrophysics Data System (ADS)

Rossi, M.; Cardinali, M.; Fiorucci, F.; Marchesini, I.; Mondini, A. C.; Santangelo, M.; Ghosh, S.; Riguer, D. E. L.; Lahousse, T.; Chang, K. T.; Guzzetti, F.

2012-04-01

We have developed a tool in R (the free software environment for statistical computing, http://www.r-project.org/) to estimate the probability density and the frequency density of landslide area. The tool implements parametric and non-parametric approaches to the estimation of the probability density and the frequency density of landslide area, including: (i) Histogram Density Estimation (HDE), (ii) Kernel Density Estimation (KDE), and (iii) Maximum Likelihood Estimation (MLE). The tool is available as a standard Open Geospatial Consortium (OGC) Web Processing Service (WPS), and is accessible through the web using different GIS software clients. We tested the tool to compare Double Pareto and Inverse Gamma models for the probability density of landslide area in different geological, morphological and climatological settings, and to compare landslides shown in inventory maps prepared using different mapping techniques, including (i) field mapping, (ii) visual interpretation of monoscopic and stereoscopic aerial photographs, (iii) visual interpretation of monoscopic and stereoscopic VHR satellite images and (iv) semi-automatic detection and mapping from VHR satellite images. Results show that both models are applicable in different geomorphological settings. In most cases the two models provided very similar results. Non-parametric estimation methods (i.e., HDE and KDE) provided reasonable results for all the tested landslide datasets. For some of the datasets, MLE failed to provide a result, for convergence problems. The two tested models (Double Pareto and Inverse Gamma) resulted in very similar results for large and very large datasets (> 150 samples). Differences in the modeling results were observed for small datasets affected by systematic biases. A distinct rollover was observed in all analyzed landslide datasets, except for a few datasets obtained from landslide inventories prepared through field mapping or by semi-automatic mapping from VHR satellite imagery. The tool can also be used to evaluate the probability density and the frequency density of landslide volume.

Charge density on thin straight wire, revisited

NASA Astrophysics Data System (ADS)

Jackson, J. D.

2000-09-01

The question of the equilibrium linear charge density on a charged straight conducting "wire" of finite length as its cross-sectional dimension becomes vanishingly small relative to the length is revisited in our didactic presentation. We first consider the wire as the limit of a prolate spheroidal conductor with semi-minor axis a and semi-major axis c when a/c<<1. We then treat an azimuthally symmetric straight conductor of length 2c and variable radius r(z) whose scale is defined by a parameter a. A procedure is developed to find the linear charge density λ(z) as an expansion in powers of 1/Λ, where Λ≡ln(4c2/a2), beginning with a uniform line charge density λ0. We show, for this rather general wire, that in the limit Λ>>1 the linear charge density becomes essentially uniform, but that the tiny nonuniformity (of order 1/Λ) is sufficient to produce a tangential electric field (of order Λ0) that cancels the zeroth-order field that naively seems to belie equilibrium. We specialize to a right circular cylinder and obtain the linear charge density explicitly, correct to order 1/Λ2 inclusive, and also the capacitance of a long isolated charged cylinder, a result anticipated in the published literature 37 years ago. The results for the cylinder are compared with published numerical computations. The second-order correction to the charge density is calculated numerically for a sampling of other shapes to show that the details of the distribution for finite 1/Λ vary with the shape, even though density becomes constant in the limit Λ→∞. We give a second method of finding the charge distribution on the cylinder, one that approximates the charge density by a finite polynomial in z2 and requires the solution of a coupled set of linear algebraic equations. Perhaps the most striking general observation is that the approach to uniformity as a/c→0 is extremely slow.

Simulation of electron transport across charged grain boundaries

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.; Evans, P. V.

1996-09-01

The I-V (current density-electric field) characteristics of low-angle grain boundaries consisting of periodic arrays of charged dislocations are computed using a quasiclassical molecular dynamics approach. Below a critical value of the grain boundary misorientation, the computed I-V characteristics are linear whereas above they are nonlinear. The degree of nonlinearity and the voltage onset of nonlinearity are found to be dependent on the grain boundary misorientation.

Not all basal area is created equal: the influence of species and stand development on canopy cover of four common southern pines

Treesearch

David G. Ray

2013-01-01

Restoring natural fire regimes and diverse ground cover to planted or old-field origin southern pine stands typically requires a substantial reduction in overstory density. While maintaining full canopy cover (CC) is consistent with maximizing fiber production, this approach does not allow sufficient light to reach the forest floor to accomplish a broader set of...

Free-flow zone electrophoresis: a novel approach and scale-up for preparative protein separation.

PubMed

Poggel, M; Melin, T

2001-04-01

Different continuously working free-flow zone electrophoresis (FFZE) chambers have already been developed [1, 2]. All of them deal with the problem of distinctive Joule heating. The resulting temperature gradients cause an unstable density field which leads to thermal convection and thus to an intermixing of the different fractions within the chamber. The most promising and simple approach to stabilize the flow is to build chambers with one very small dimension (e.g., h = 0.5 mm) to assure efficient heat withdrawal. This in turn presents substantial disadvantages, namely limited throughput and restricted scale-up potential. The novel approach combines a simplified design and assembly with the possibility of straightforward scale-up. It still operates with one small dimension (d = 1-2 mm) to handle the Joule heating. Here, however, not the dimension perpendicular to the electric field but the dimension parallel to the electric field (separation distance) is chosen as the smallest dimension. The efficiency of the new device is shown by the separation of bovine serum albumin (BSA) and cytochrome c with an overall protein throughput of up to 1.1 g/h, using a cell with a separation volume of less than 20 mL.

Reexamination of relaxation of spins due to a magnetic field gradient: Identity of the Redfield and Torrey theories

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

Golub, R.; Rohm, Ryan M.; Swank, C. M.

2011-02-15

There is an extensive literature on magnetic-gradient-induced spin relaxation. Cates, Schaefer, and Happer, in a seminal publication, have solved the problem in the regime where diffusion theory (the Torrey equation) is applicable using an expansion of the density matrix in diffusion equation eigenfunctions and angular momentum tensors. McGregor has solved the problem in the same regime using a slightly more general formulation using the Redfield theory formulated in terms of the autocorrelation function of the fluctuating field seen by the spins and calculating the correlation functions using the diffusion-theory Green's function. The results of both calculations were shown to agreemore » for a special case. In the present work, we show that the eigenfunction expansion of the Torrey equation yields the expansion of the Green's function for the diffusion equation, thus showing the identity of this approach with that of the Redfield theory. The general solution can also be obtained directly from the Torrey equation for the density matrix. Thus, the physical content of the Redfield and Torrey approaches are identical. We then introduce a more general expression for the position autocorrelation function of particles moving in a closed cell, extending the range of applicability of the theory.« less

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

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

Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

2014-09-14

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approachmore » are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.« less

A long-term evaluation of biopsy darts and DNA to estimate cougar density

USGS Publications Warehouse

Beausoleil, Richard A.; Clark, Joseph D.; Maletzke, Benjamin T.

2016-01-01

Accurately estimating cougar (Puma concolor) density is usually based on long-term research consisting of intensive capture and Global Positioning System collaring efforts and may cost hundreds of thousands of dollars annually. Because wildlife agency budgets rarely accommodate this approach, most infer cougar density from published literature, rely on short-term studies, or use hunter harvest data as a surrogate in their jurisdictions; all of which may limit accuracy and increase risk of management actions. In an effort to develop a more cost-effective long-term strategy, we evaluated a research approach using citizen scientists with trained hounds to tree cougars and collect tissue samples with biopsy darts. We then used the DNA to individually identify cougars and employed spatially explicit capture–recapture models to estimate cougar densities. Overall, 240 tissue samples were collected in northeastern Washington, USA, producing 166 genotypes (including recaptures and excluding dependent kittens) of 133 different cougars (8-25/yr) from 2003 to 2011. Mark–recapture analyses revealed a mean density of 2.2 cougars/100 km2 (95% CI=1.1-4.3) and stable to decreasing population trends (β=-0.048, 95% CI=-0.106–0.011) over the 9 years of study, with an average annual harvest rate of 14% (range=7-21%). The average annual cost per year for field sampling and genotyping was US$11,265 ($422.24/sample or $610.73/successfully genotyped sample). Our results demonstrated that long-term biopsy sampling using citizen scientists can increase capture success and provide reliable cougar-density information at a reasonable cost.

Elastic constants of stressed and unstressed materials in the phase-field crystal model

NASA Astrophysics Data System (ADS)

Wang, Zi-Le; Huang, Zhi-Feng; Liu, Zhirong

2018-04-01

A general procedure is developed to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase-field crystal (PFC) models. It is found that for a complete description of system response to elastic deformation, the variations of all the quantities of lattice wave vectors, their density amplitudes (including the corresponding anisotropic variation and degeneracy breaking), the average atomic density, and system volume should be incorporated. The quantitative and qualitative results of elastic constant calculations highly depend on the physical interpretation of the density field used in the model, and also importantly, on the intrinsic pressure that usually pre-exists in the model system. A formulation based on thermodynamics is constructed to account for the effects caused by constant pre-existing stress during the homogeneous elastic deformation, through the introducing of a generalized Gibbs free energy and an effective finite strain tensor used for determining the elastic constants. The elastic properties of both solid and liquid states can be well produced by this unified approach, as demonstrated by an analysis for the liquid state and numerical evaluations for the bcc solid phase. The numerical calculations of bcc elastic constants and Poisson's ratio through this method generate results that are consistent with experimental conditions, and better match the data of bcc Fe given by molecular dynamics simulations as compared to previous work. The general theory developed here is applicable to the study of different types of stressed or unstressed material systems under elastic deformation.

Inductive Electron Heating Revisited

NASA Astrophysics Data System (ADS)

Tuszewski, M.

1996-11-01

Inductively Coupled Plasmas (ICPs) have been studied for over a century. Recently, ICPs have been rediscovered by the multi-billion dollar semiconductor industry as an important class of high-density, low-pressure plasma sources suitable for the manufacture of next-generation integrated circuits. Present low-pressure ICP development is among the most active areas of plasma research. However, this development remains largely empirical, a prohibitively expensive approach for upcoming 300-mm diameter wafers. Hence, there is an urgent need for basic ICP plasma physics research, including experimental characterization and predictive numerical modeling. Inductive radio frequency (rf) power absorption is fundamental to the ICP electron heating and the resulting plasma transport but remains poorly understood. For example, recent experimental measurements and supporting fluid calculationsfootnote M. Tuszewski, Phys. Rev. Lett. 77 in press (1996) on a commercial deposition tool prototype show that the induced rf magnetic fields in the source can cause an order of magnitude reduction in plasma conductivity and in electron heating power density. In some cases, the rf fields penetrate through the entire volume of the ICP discharges while existing models that neglect the induced rf magnetic fields predict rf absorption in a thin skin layer near the plasma surface. The rf magnetic fields also cause more subtle changes in the plasma density and in the electron temperature spatial distributions. These data will be presented and the role of basic research in the applied world of semiconductor manufacturing will be discussed. ^*This research was conducted under the auspices of the U.S. DOE, supported by funds provided by the University of California for discretionary research by Los Alamos National Laboratory.

Nanoparticle-density-dependent field emission of surface-decorated SiC nanowires

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

Dong, Qizheng; School of Materials and Chemical Engineering, Ningbo University of Technology, Ningbo City 315016; State Key Lab of New Fine Ceramics and Fine Processing, Tsinghua University, Beijing City 100084

2016-08-22

Increasing the electron emission site density of nanostructured emitters with limited field screening effects is one of the key issues for improving the field emission (FE) properties. In this work, we reported the Au-nanoparticles-density-dependent field emission behaviors of surface-decorated SiC nanowires. The Au nanoparticles (AuNPs) decorated around the surface of the SiC nanowires were achieved via an ion sputtering technique, by which the densities of the isolated AuNPs could be adjusted by controlling the fixed sputtering times. The measured FE characteristics demonstrated that the turn-on fields of the SiC nanowires were tuned to be of 2.06, 1.14, and 3.35 V/μm withmore » the increase of the decorated AuNPs densities, suggesting that a suitable decorated AuNPs density could render the SiC nanowires with totally excellent FE performances by increasing the emission sites and limiting the field screening effects.« less

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sundaraganesan, N.; Karthikeiyan, B.; Srinivasan, V.

2011-02-01

The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability ( β0) of this novel molecular system and related properties ( β, α0 and Δ α) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies ( E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Neutron densities from a global analysis of medium-energy proton-nucleus elastic scattering

NASA Astrophysics Data System (ADS)

Clark, B. C.; Kerr, L. J.; Hama, S.

2003-05-01

A new method for extracting neutron densities from intermediate-energy elastic proton-nucleus scattering observables uses a global Dirac phenomenological approach based on the relativistic impulse approximation. Datasets for 40Ca, 48Ca, and 208Pb in the energy range from 500 MeV to 1040 MeV are considered. The global fits are successful in reproducing the data and in predicting datasets not included in the analysis. Using this global approach, energy-independent neutron densities are obtained. The vector point proton density distribution ρpv is determined from the empirical charge density after unfolding the proton form factor. The other densities, ρnv, ρps, ρns, are parametrized. This work provides energy-independent values for the rms neutron radius Rn and the neutron skin thickness Sn, in contrast to the energy-dependent values obtained by previous studies. In addition, the results presented in this paper show that the expected rms neutron radius and the skin thickness for 40Ca are accurately reproduced. The values of Rn and Sn obtained from the global fits that we consider to be the most reliable are given as follows: for 40Ca, 3.314>Rn>3.310 fm and -0.063>Sn >-0.067 fm; for 48Ca, 3.459>Rn>3.413 fm and 0.102>Sn>0.056 fm; and for 208Pb, 5.550>Rn>5.522 fm and 0.111>Sn>0.083 fm. These values are in reasonable agreement with nonrelativistic Skyrme-Hartree-Fock models and with relativistic Hartree-Bogoliubov models with density-dependent meson-nucleon couplings. The results from the global fits for 48Ca and 208Pb are generally not in agreement with the usual relativistic mean-field models.

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

Düchs, Dominik; Delaney, Kris T., E-mail: kdelaney@mrl.ucsb.edu; Fredrickson, Glenn H., E-mail: ghf@mrl.ucsb.edu

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complexmore » Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.« less

Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions

NASA Astrophysics Data System (ADS)

Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar

2017-11-01

Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below those of B3LYP and M06 DFT functionals. This suggests that the NEGF-RDM method could be a viable alternative to NEGF-DFT for molecular junction calculations.

Test-Anchored Vibration Response Predictions for an Acoustically Energized Curved Orthogrid Panel with Mounted Components

NASA Technical Reports Server (NTRS)

Frady, Gregory P.; Duvall, Lowery D.; Fulcher, Clay W. G.; Laverde, Bruce T.; Hunt, Ronald A.

2011-01-01

A rich body of vibroacoustic test data was recently generated at Marshall Space Flight Center for a curved orthogrid panel typical of launch vehicle skin structures. Several test article configurations were produced by adding component equipment of differing weights to the flight-like vehicle panel. The test data were used to anchor computational predictions of a variety of spatially distributed responses including acceleration, strain and component interface force. Transfer functions relating the responses to the input pressure field were generated from finite element based modal solutions and test-derived damping estimates. A diffuse acoustic field model was employed to describe the assumed correlation of phased input sound pressures across the energized panel. This application demonstrates the ability to quickly and accurately predict a variety of responses to acoustically energized skin panels with mounted components. Favorable comparisons between the measured and predicted responses were established. The validated models were used to examine vibration response sensitivities to relevant modeling parameters such as pressure patch density, mesh density, weight of the mounted component and model form. Convergence metrics include spectral densities and cumulative root-mean squared (RMS) functions for acceleration, velocity, displacement, strain and interface force. Minimum frequencies for response convergence were established as well as recommendations for modeling techniques, particularly in the early stages of a component design when accurate structural vibration requirements are needed relatively quickly. The results were compared with long-established guidelines for modeling accuracy of component-loaded panels. A theoretical basis for the Response/Pressure Transfer Function (RPTF) approach provides insight into trends observed in the response predictions and confirmed in the test data. The software modules developed for the RPTF method can be easily adapted for quick replacement of the diffuse acoustic field with other pressure field models; for example a turbulent boundary layer (TBL) model suitable for vehicle ascent. Wind tunnel tests have been proposed to anchor the predictions and provide new insight into modeling approaches for this type of environment. Finally, component vibration environments for design were developed from the measured and predicted responses and compared with those derived from traditional techniques such as Barrett scaling methods for unloaded and component-loaded panels.

Test-Anchored Vibration Response Predictions for an Acoustically Energized Curved Orthogrid Panel with Mounted Components

NASA Technical Reports Server (NTRS)

Frady, Gregory P.; Duvall, Lowery D.; Fulcher, Clay W. G.; Laverde, Bruce T.; Hunt, Ronald A.

2011-01-01

rich body of vibroacoustic test data was recently generated at Marshall Space Flight Center for component-loaded curved orthogrid panels typical of launch vehicle skin structures. The test data were used to anchor computational predictions of a variety of spatially distributed responses including acceleration, strain and component interface force. Transfer functions relating the responses to the input pressure field were generated from finite element based modal solutions and test-derived damping estimates. A diffuse acoustic field model was applied to correlate the measured input sound pressures across the energized panel. This application quantifies the ability to quickly and accurately predict a variety of responses to acoustically energized skin panels with mounted components. Favorable comparisons between the measured and predicted responses were established. The validated models were used to examine vibration response sensitivities to relevant modeling parameters such as pressure patch density, mesh density, weight of the mounted component and model form. Convergence metrics include spectral densities and cumulative root-mean squared (RMS) functions for acceleration, velocity, displacement, strain and interface force. Minimum frequencies for response convergence were established as well as recommendations for modeling techniques, particularly in the early stages of a component design when accurate structural vibration requirements are needed relatively quickly. The results were compared with long-established guidelines for modeling accuracy of component-loaded panels. A theoretical basis for the Response/Pressure Transfer Function (RPTF) approach provides insight into trends observed in the response predictions and confirmed in the test data. The software developed for the RPTF method allows easy replacement of the diffuse acoustic field with other pressure fields such as a turbulent boundary layer (TBL) model suitable for vehicle ascent. Structural responses using a TBL model were demonstrated, and wind tunnel tests have been proposed to anchor the predictions and provide new insight into modeling approaches for this environment. Finally, design load factors were developed from the measured and predicted responses and compared with those derived from traditional techniques such as historical Mass Acceleration Curves and Barrett scaling methods for acreage and component-loaded panels.

Earth Structure, Ice Mass Changes, and the Local Dynamic Geoid

NASA Astrophysics Data System (ADS)

Harig, C.; Simons, F. J.

2014-12-01

Spherical Slepian localization functions are a useful method for studying regional mass changes observed by satellite gravimetry. By projecting data onto a sparse basis set, the local field can be estimated more easily than with the full spherical harmonic basis. We have used this method previously to estimate the ice mass change in Greenland from GRACE data, and it can also be applied to other planetary problems such as global magnetic fields. Earth's static geoid, in contrast to the time-variable field, is in large part related to the internal density and rheological structure of the Earth. Past studies have used dynamic geoid kernels to relate this density structure and the internal deformation it induces to the surface geopotential at large scales. These now classical studies of the eighties and nineties were able to estimate the mantle's radial rheological profile, placing constraints on the ratio between upper and lower mantle viscosity. By combining these two methods, spherical Slepian localization and dynamic geoid kernels, we have created local dynamic geoid kernels which are sensitive only to density variations within an area of interest. With these kernels we can estimate the approximate local radial rheological structure that best explains the locally observed geoid on a regional basis. First-order differences of the regional mantle viscosity structure are accessible to this technique. In this contribution we present our latest, as yet unpublished results on the geographical and temporal pattern of ice mass changes in Antarctica over the past decade, and we introduce a new approach to extract regional information about the internal structure of the Earth from the static global gravity field. Both sets of results are linked in terms of the relevant physics, but also in being developed from the marriage of Slepian functions and geoid kernels. We make predictions on the utility of our approach to derive fully three-dimensional rheological Earth models, to be used for corrections for glacio-isostatic adjustment, as necessary for the interpretation of time-variable gravity observations in terms of ice sheet mass-balance studies.

Weak Lensing by Large-Scale Structure: A Dark Matter Halo Approach.

PubMed

Cooray; Hu; Miralda-Escudé

2000-05-20

Weak gravitational lensing observations probe the spectrum and evolution of density fluctuations and the cosmological parameters that govern them, but they are currently limited to small fields and subject to selection biases. We show how the expected signal from large-scale structure arises from the contributions from and correlations between individual halos. We determine the convergence power spectrum as a function of the maximum halo mass and so provide the means to interpret results from surveys that lack high-mass halos either through selection criteria or small fields. Since shot noise from rare massive halos is mainly responsible for the sample variance below 10&arcmin;, our method should aid our ability to extract cosmological information from small fields.

Stretching of a polymer chain anchored to a surface: the massive field theory approach

NASA Astrophysics Data System (ADS)

Usatenko, Zoryana

2014-09-01

Taking into account the well-known correspondence between the field theoretical φ4 O(n)-vector model in the limit n → 0 and the behaviour of long-flexible polymer chains, the investigation of stretching of an ideal and a real polymer chain with excluded volume interactions in a good solvent anchored to repulsive and inert surfaces is performed. The calculations of the average stretching force which arises when the free end of a polymer chain moves away from a repulsive or inert surface are performed up to one-loop order of the massive field theory approach in fixed space dimensions d = 3. The analysis of the obtained results indicates that the average stretching force for a real polymer chain anchored to a repulsive surface demonstrates different behaviour for the cases \\tilde{z}\\ll1 and \\tilde{z}\\gg1 , where \\tilde{z}=z^\\prime/Rz . Besides, the results obtained in the framework of the massive field theory approach are in good agreement with previous theoretical results for an ideal polymer chain and results of a density functional theory approach for the region of small applied forces when deformation of a polymer chain in the direction of the applied force is not bigger than the linear extension of a polymer chain in this direction. The better agreement between these two methods is observed in the case where the number of monomers increases and the polymer chain becomes longer.

Analysis of Rotation and Transport Data in C-Mod ITB Plasmas

NASA Astrophysics Data System (ADS)

Fiore, C. L.; Rice, J. E.; Reinke, M. L.; Podpaly, Y.; Bespamyatnov, I. O.; Rowan, W. L.

2009-11-01

Internal transport barriers (ITBs) spontaneously form near the half radius of Alcator C-Mod plasmas when the EDA H-mode is sustained for several energy confinement times in either off-axis ICRF heated discharges or in purely ohmic heated plasmas. These plasmas exhibit strongly peaked density and pressure profiles, static or peaking temperature profiles, peaking impurity density profiles, and thermal transport coefficients that approach neoclassical values in the core. It has long been observed that the intrinsic central plasma rotation that is strongly co-current following the H-mode transition slows and often reverses as the density peaks as the ITB forms. Recent spatial measurements demonstrate that the rotation profile develops a well in the core region that decreases continuously as central density rises while the value outside of the core remains strongly co-current. This results in the formation of a steep potential gradient/strong electric field at the location of the foot of the ITB density profile. The resulting E X B shearing rate is also quite significant at the foot. These analyses and the implications for plasma transport and stability will be presented.

The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation.

PubMed

Shokuhfar, Ali; Arab, Behrouz

2013-09-01

Recently, great attention has been focused on using epoxy polymers in different fields such as aerospace, automotive, biotechnology, and electronics, owing to their superior properties. In this study, the classical molecular dynamics (MD) was used to simulate the cross linking of diglycidyl ether of bisphenol-A (DGEBA) with diethylenetriamine (DETA) curing agent, and to study the behavior of resulted epoxy polymer with different conversion rates. The constant-strain (static) approach was then applied to calculate the mechanical properties (Bulk, shear and Young's moduli, elastic stiffness constants, and Poisson's ratio) of the uncured and cross-linked systems. Estimated material properties were found to be in good agreement with experimental observations. Moreover, the dependency of mechanical properties on the cross linking density was investigated and revealed improvements in the mechanical properties with increasing the cross linking density. The radial distribution function (RDF) was also used to study the evolution of local structures of the simulated systems as a function of cross linking density.

Modeling Transverse Cracking in Laminates With a Single Layer of Elements Per Ply

NASA Technical Reports Server (NTRS)

Van Der Meer, Frans P.; Davila, Carlos G.

2012-01-01

The objective of the present paper is to investigate the ability of mesolevel X-FEM models with a single layer of elements per ply to capture accurately all aspects of matrix cracking. In particular, we examine whether the model can predict the insitu ply thickness effect on crack initiation and propagation, the crack density as a function of strain, the strain for crack saturation, and the interaction between delamination and transverse cracks. Results reveal that the simplified model does not capture correctly the shear-lag relaxation of the stress field on either side of a crack, which leads to an overprediction of the crack density. It is also shown, however, that after onset of delamination many of the inserted matrix cracks close again, and that the density of open cracks becomes similar to the density predicted by the detailed model. The degree to which the spurious cracks affect the global response is quantified and the reliability of the mesolevel approach with a single layer of elements per ply is discussed.

Quantum Reflection of Massless Neutrinos from a Torsion-Induced Potential

NASA Astrophysics Data System (ADS)

Alimohammadi, M.; Shariati, A.

In the context of the Einstein-Cartan-Dirac model, where the torsion of the space-time couples to the axial currents of the fermions, we study the effects of this quantum-gravitational interaction on a massless neutrino beam crossing through a medium with a high number density of fermions at rest. We calculate the reflection amplitude and show that a specific fraction of the incident neutrinos reflects from this potential if the polarization of the medium is different from zero. We also discuss the order of magnitude of the fermionic number density in which this phenomenon is observable, in other theoretical contexts, for example, the strong gravity regime and the effective field theory approach.

First principles approach to the magneto caloric effect: Application to Ni2MnGa

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

Nicholson, Don M; Odbadrakh, Khorgolkhuu; Rusanu, Aurelian

2011-01-01

The magneto-caloric effect (MCE) is a possible route to more efficient heating and cooling of residential and commercial buildings. The search for improved materials is important to the development of a viable MCE based heat pump technology. We have calculated the magnetic structure of a candidate MCE material: Ni2MnGa. The density of magnetic states was calculated with the Wang Landau statistical method utilizing energies fit to those of the locally self-consistent multiple scattering method. The relationships between the density of magnetic states and the field induced adiabatic temperature change and the isothermal entropy change are discussed. (C) 2011 American Institutemore » of Physics.« less

Velocity shear Kelvin-Helmholtz instability with inhomogeneous DC electric field in the magnetosphere of Saturn

NASA Astrophysics Data System (ADS)

Kandpal, Praveen; Kaur, Rajbir; Pandey, R. S.

2018-01-01

In this paper parallel flow velocity shear Kelvin-Helmholtz instability has been studied in two different extended regions of the inner magnetosphere of Saturn. The method of the characteristic solution and kinetic approach has been used in the mathematical calculation of dispersion relation and growth rate of K-H waves. Effect of magnetic field (B), inhomogeneity (P/a), velocity shear scale length (Ai), temperature anisotropy (T⊥ /T||), electric field (E), ratio of electron to ion temperature (Te /Ti), density gradient (εnρi) and angle of propagation (θ) on the dimensionless growth rate of K-H waves in the inner magnetosphere of Saturn has been observed with respect to k⊥ρi . Calculations of this theoretical analysis have been done taking the data from the Cassini in the inner magnetosphere of Saturn in the two extended regions of Rs ∼4.60-4.01 and Rs ∼4.82-5.0. In our study velocity shear, temperature anisotropy and magnitude of the electric field are observed to be the major sources of free energy for the K-H instability in both the regions considered. The inhomogeneity of electric field, electron-ion temperature ratio, and density gradient have been observed playing stabilizing effect on K-H instability. This study also indicates the effect of the vicinity of icy moon Enceladus on the growth of K-H instability.

(3+1)-Dimensional topologically massive 2-form gauge theory: geometrical superfield approach

NASA Astrophysics Data System (ADS)

Kumar, R.; Mukhopadhyay, Debmalya

2018-06-01

We derive the complete set of off-shell nilpotent and absolutely anticommuting Becchi-Rouet-Stora-Tyutin (BRST) and anti-BRST symmetry transformations corresponding to the combined "scalar" and "vector" gauge symmetry transformations for the (3+1)-dimensional (4D) topologically massive non-Abelian (B \\wedge F) theory with the help of geometrical superfield formalism. For this purpose, we use three horizontality conditions (HCs). The first HC produces the (anti-)BRST transformations for the 1-form gauge field and corresponding (anti-)ghost fields whereas the second HC yields the (anti-)BRST transformations for 2-form field and associated (anti-)ghost fields. The integrability of second HC produces third HC. The latter HC produces the (anti-)BRST symmetry transformations for the compensating auxiliary vector field and corresponding ghosts. We obtain five (anti-)BRST invariant Curci-Ferrari (CF)-type conditions which emerge very naturally as the off-shoots of superfield formalism. Out of five CF-type conditions, two are fermionic in nature. These CF-type conditions play a decisive role in providing the absolute anticommutativity of the (anti-)BRST transformations and also responsible for the derivation of coupled but equivalent (anti-)BRST invariant Lagrangian densities. Furthermore, we capture the (anti-)BRST invariance of the coupled Lagrangian densities in terms of the superfields and translation generators along the Grassmannian directions θ and \\bar{θ }.

Geophysical, petrological and mineral physics constraints on Earth's surface topography

NASA Astrophysics Data System (ADS)

Guerri, Mattia; Cammarano, Fabio; Tackley, Paul J.

2015-04-01

Earth's surface topography is controlled by isostatically compensated density variations within the lithosphere, but dynamic topography - i.e. the topography due to adjustment of surface to mantle convection - is an important component, specially at a global scale. In order to separate these two components it is fundamental to estimate crustal and mantle density structure and rheological properties. Usually, crustal density is constrained from interpretation of available seismic data (mostly VP profiles) based on empirical relationships such those in Brocher [2005]. Mantle density structure is inferred from seismic tomography models. Constant coefficients are used to interpret seismic velocity anomalies in density anomalies. These simplified methods are unable to model the effects that pressure and temperature variations have on mineralogical assemblage and physical properties. Our approach is based on a multidisciplinary method that involves geophysical observables, mineral physics constraints, and petrological data. Mantle density is based on the thermal interpretation of global seismic tomography models assuming various compositional structures, as in Cammarano et al. [2011]. We further constrain the top 150 km by including heat-flow data and considering the thermal evolution of the oceanic lithosphere. Crustal density is calculated as in Guerri and Cammarano [2015] performing thermodynamic modeling of various average chemical compositions proposed for the crust. The modeling, performed with the code PerpleX [Connolly, 2005], relies on the thermodynamic dataset from Holland and Powell [1998]. Compressional waves velocity and crustal layers thickness from the model CRUST 1.0 [Laske et al., 2013] offer additional constrains. The resulting lithospheric density models are tested against gravity (GOCE) data. Various crustal and mantle density models have been tested in order to ascertain the effects that uncertainties in the estimate of those features have on the modeled topography. We also test several viscosity models, either radially symmetric, the V1 profile from Mitrovica and Forte [2004], or more complex laterally varying structures. All the property fields are expanded in spherical harmonics, until degree 24, and implemented in the code StagYY [Tackley, 2008] to perform mantle instantaneous flow modeling and compute surface topography and gravitational field. Our results show the importance of constraining the crustal and mantle density structure relying on a multidisciplinary approach that involves experimentally robust thermodynamic datasets. Crustal density field has a strong effect on the isostatic component of topography. The models that we test, CRUST 1.0 and those in Guerri and Cammarano [2015], produce strong differences in the computed isostatic topography, in the range ±600 m. For the lithospheric mantle, relying on experimentally robust material properties constraints is necessary to infer a reliable density model that takes into account chemical heterogeneities. This approach is also fundamental to correctly interpret seismic models in temperature, a crucial parameter, necessary to determine the lithosphere-asthenosphere boundary, where static effects on topography leave place to dynamic ones. The comparison between results obtained with different viscosity fields, either radially symmetric or vertically and laterally varying, shows how lateral viscosity variations affect the results, in particular the modeled geoid, at different wavelengths. References: Brocher, T. M. (2005), Empirical Relations between Elastic Wavespeeds and Density in the Earth's Crust, Bulletin of the Seismological Society of America, 95(6), 2081-2092. Cammarano, F., P. J. Tackley, and L. Boschi (2011), Seismic, petrological and geodynamical constraints on thermal and compositional structure of the upper mantle: global thermochemical models, Geophys. J. Int. Connolly, J. A. D. (2005), Computation of phase equilibria by linear programming: A tool for geodynamic modeling and its application to subduction zone decarbonation, Earth and Planetary Science Letters (236), 524-541. Guerri, M., and F. Cammarano (2015), On the effects of chemical composition, water and temperature on physical properties of the Earth's continental crust, submitted to Geochemistry, Geophysics, Geosystem. Holland, T. J. B., and R. Powell (1998), An internally consistent thermodynamic data set for phases of petrological interest, J. metamorphic Geol., 16(309-343). Laske, G., G. Masters, Z. Ma, and M. E. Pasyanos (2013), CRUST1.0: An updated global model of Earth's crust, in EGU General Assembly 2013, edited, Geophysical Research Abstracts, Vienna. Mitrovica, J. X., and A. M. Forte (2004), A new inference of mantle viscosity based upon joint inversion of convection and glacial isostatic adjustment data, Earth and Planetary Science Letters, 225, 177-189. Tackley, P. J. (2008), Modelling compressible mantle convection with large viscosity contrasts in a three-dimensional spherical shell using the yin-yang grid, Phys. Earth Planet. Int.