Magnetic domain wall gratings for magnetization reversal tuning and confined dynamic mode localization

NASA Astrophysics Data System (ADS)

Trützschler, Julia; Sentosun, Kadir; Mozooni, Babak; Mattheis, Roland; McCord, Jeffrey

2016-08-01

High density magnetic domain wall gratings are imprinted in ferromagnetic-antiferromagnetic thin films by local ion irradiation by which alternating head-to-tail-to-head-to-tail and head-to-head-to-tail-to-tail spatially overlapping domain wall networks are formed. Unique magnetic domain processes result from the interaction of anchored domain walls. Non-linear magnetization response is introduced by the laterally distributed magnetic anisotropy phases. The locally varying magnetic charge distribution gives rise to localized and guided magnetization spin-wave modes directly constrained by the narrow domain wall cores. The exchange coupled multiphase material structure leads to unprecedented static and locally modified dynamic magnetic material properties.

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.

PubMed

Li, Shaohong L; Truhlar, Donald G

2015-07-14

Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations and atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme

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

Li, Shaohong L.; Truhlar, Donald G.

Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations andmore » atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.« less

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme

DOE PAGES

Li, Shaohong L.; Truhlar, Donald G.

2015-05-22

Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations andmore » atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.« less

Spatial variations of the local density of states modified by CDWs in 1 T- TaS2- xSex

NASA Astrophysics Data System (ADS)

Hasegawa, T.; Yamaguchi, W.; Kim, J.-J.; Wei, W.; Nantoh, M.; Ikuta, H.; Kitazawa, K.; Manivannan, A.; Fujishima, A.; Uchinokura, K.

1994-07-01

Spatial variations of the local density of states (LDOS) near the Fermi level have been observed on the layered dichalcogenides 1 T- TaS2- xSex ( x = 0, 0.2, 2) for the first time. The tunneling spectra on the cleaved surfaces were measured by atomic-site tunneling (AST) spectroscopy technique at room temperature. In 1T-TaS 2, the LDOS was substantially different among the three inequivalent Ta atomic sites induced by the CDW formation. However, the surface electronic structure became homogeneous, as the Se content was increased. By substituting Se for S, the minimum position of the LDOS was systematically shifted to a higher energy side above the Fermi level.

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

PubMed

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

2015-01-13

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

Resist heating effect on e-beam mask writing at 75 kV and 60 A/cm2

NASA Astrophysics Data System (ADS)

Benes, Zdenek; Deverich, Christina; Huang, Chester; Lawliss, Mark

2003-12-01

Resist heating has been known to be one of the main contributors to local CD variation in mask patterning using variable shape e-beam tools. Increasingly complex mask patterns require increased number of shapes which drives the need for higher electron beam current densities to maintain reasonable write times. As beam current density is increased, CD error resulting from resist heating may become a dominating contributor to local CD variations. In this experimental study, the IBM EL4+ mask writer with high voltage and high current density has been used to quantitatively investigate the effect of resist heating on the local CD uniformity. ZEP 7000 and several chemically amplified resists have been evaluated under various exposure conditions (single-pass, multi-pass, variable spot size) and pattern densities. Patterns were designed specifically to allow easy measurement of local CD variations with write strategies designed to maximize the effect of resist heating. Local CD variations as high as 15 nm in 18.75 × 18.75 μm sub-field size have been observed for ZEP 7000 in a single-pass writing with full 1000 nm spots at 50% pattern density. This number can be reduced by increasing the number of passes or by decreasing the maximum spot size. The local CD variation has been reduced to as low as 2 nm for ZEP 7000 for the same pattern under modified exposure conditions. The effectiveness of various writing strategies is discussed as well as their possible deficiencies. Minimal or no resist heating effects have been observed for the chemically amplified resists studied. The results suggest that the resist heating effect can be well controlled by careful selection of the resist/process system and/or writing strategy and that resist heating does not have to pose a problem for high throughput e-beam mask making that requires high voltage and high current densities.

Vibrational properties of TaW alloy using modified embedded atom method potential

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

Chand, Manesh, E-mail: maneshchand@gmail.com; Uniyal, Shweta; Joshi, Subodh

2016-05-06

Force-constants up to second neighbours of pure transition metal Ta and TaW alloy are determined using the modified embedded atom method (MEAM) potential. The obtained force-constants are used to calculate the phonon dispersion of pure Ta and TaW alloy. As a further application of MEAM potential, the force-constants are used to calculate the local vibrational density of states and mean square thermal displacements of pure Ta and W impurity atoms with Green’s function method. The calculated results are found to be in agreement with the experimental measurements.

Transverse cracking and stiffness reduction in composite laminates

NASA Technical Reports Server (NTRS)

Yuan, F. G.; Selek, M. C.

1993-01-01

A study of transverse cracking mechanism in composite laminates is presented using a singular hybrid finite element model. The model provides the global structural response as well as the precise local crack-tip stress fields. An elasticity basis for the problem is established by employing Lekhnitskii's complex variable potentials and method of eigenfunction expansion. Stress singularities associated with the transverse crack are obtained by decomposing the deformation into the symmetric and antisymmetric modes and proper boundary conditions. A singular hybrid element is thereby formulated based on the variational principle of a modified hybrid functional to incorporate local crack singularities. Axial stiffness reduction due to transverse cracking is studied. The results are shown to be in very good agreement with the existing experimental data. Comparison with simple shear lag analysis is also given. The effects of stress intensity factors and strain energy density on the increase of crack density are analyzed. The results reveal that the parameters approach definite limits when crack densities are saturated, an evidence of the existence of characteristic damage state.

Modulation of Core Turbulent Density Fluctuations by Large-Scale Neoclassical Tearing Mode Islands in the DIII-D Tokamak

DOE PAGES

Bardóczi, L.; Rhodes, T. L.; Carter, T. A.; ...

2016-05-26

We report the first observation of localized modulation of turbulent density uctuations en (via Beam Emission Spectroscopy) by neoclassical tearing modes (NTMs) in the core of the DIII-D tokamak. NTMs are important as they often lead to severe degradation of plasma confinement and disruptions in high-confinement fusion experiments. Magnetic islands associated with NTMs significantly modify the profiles and turbulence drives. In this experiment n was found to be modulated by 14% across the island. Gyrokinetic simulations suggest that en could be dominantly driven by the ion temperature gradient (ITG) instability.

The f ( R ) halo mass function in the cosmic web

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

Braun-Bates, F. von; Winther, H.A.; Alonso, D.

An important indicator of modified gravity is the effect of the local environment on halo properties. This paper examines the influence of the local tidal structure on the halo mass function, the halo orientation, spin and the concentration-mass relation. We use the excursion set formalism to produce a halo mass function conditional on large-scale structure. Our simple model agrees well with simulations on large scales at which the density field is linear or weakly non-linear. Beyond this, our principal result is that f ( R ) does affect halo abundances, the halo spin parameter and the concentration-mass relationship in anmore » environment-independent way, whereas we find no appreciable deviation from \\text(ΛCDM) for the mass function with fixed environment density, nor the alignment of the orientation and spin vectors of the halo to the eigenvectors of the local cosmic web. There is a general trend for greater deviation from \\text(ΛCDM) in underdense environments and for high-mass haloes, as expected from chameleon screening.« less

Theoretical Investigation of Half-Metallic Oxides XFeO3 (X = Sr, Ba) via Modified Becke-Johnson Potential Scheme

NASA Astrophysics Data System (ADS)

Maqsood, Saba; Rashid, Muhammad; Din, Fasih Ud; Saddique, M. Bilal; Laref, A.

2018-03-01

The cubic XFeO3 (X = Sr, Ba) perovskite oxides are studied for their thermodynamic stability in the ferromagnetic phase by using density functional theory calculations. We also explore the elastic properties of these compounds in terms of elastic constants C ij, bulk modulus B, shear modulus G, anisotropy factor A, Poisson's ratio ν and the B/ G ratio. The electronic properties are examined to elucidate the magnetic order, and the thermoelectric properties of XFeO3 (X = Sr, Ba) materials are also presented. The modified Becke-Johnson local density approximation scheme has been used to compute the electronic band structure and density of states, which show that these materials are half-metallic ferromagnetic. We study the magnetic properties by computing the crystal field energy (ΔCF), John-Teller energy (ΔJT) and the exchange splitting energies Δx( d) and Δx( pd). Our results indicate that strong hybridization causes a decrease in the magnetic moment of Fe, which then produces permanent magnetic moments in the nonmagnetic sites.

The Chromosome Microdissection and Microcloning Technique.

PubMed

Zhang, Ying-Xin; Deng, Chuan-Liang; Hu, Zan-Min

2016-01-01

Chromosome microdissection followed by microcloning is an efficient tool combining cytogenetics and molecular genetics that can be used for the construction of the high density molecular marker linkage map and fine physical map, the generation of probes for chromosome painting, and the localization and cloning of important genes. Here, we describe a modified technique to microdissect a single chromosome, paint individual chromosomes, and construct single-chromosome DNA libraries.

Ionospheric chemical releases

NASA Technical Reports Server (NTRS)

Bernhardt, Paul A.; Scales, W. A.

1990-01-01

Ionospheric plasma density irregularities can be produced by chemical releases into the upper atmosphere. F-region plasma modification occurs by: (1) chemically enhancing the electron number density; (2) chemically reducing the electron population; or (3) physically convecting the plasma from one region to another. The three processes (production, loss, and transport) determine the effectiveness of ionospheric chemical releases in subtle and surprising ways. Initially, a chemical release produces a localized change in plasma density. Subsequent processes, however, can lead to enhanced transport in chemically modified regions. Ionospheric modifications by chemical releases excites artificial enhancements in airglow intensities by exothermic chemical reactions between the newly created plasma species. Numerical models were developed to describe the creation and evolution of large scale density irregularities and airglow clouds generated by artificial means. Experimental data compares favorably with theses models. It was found that chemical releases produce transient, large amplitude perturbations in electron density which can evolve into fine scale irregularities via nonlinear transport properties.

Unraveling orbital hybridization of triplet emitters at the metal-organic interface.

PubMed

Ewen, Pascal R; Sanning, Jan; Doltsinis, Nikos L; Mauro, Matteo; Strassert, Cristian A; Wegner, Daniel

2013-12-27

We have investigated the structural and electronic properties of phosphorescent planar platinum(II) complexes at the interface of Au(111) with submolecular resolution using combined scanning tunneling microscopy and spectroscopy as well as density functional theory. Our analysis shows that molecule-substrate coupling and lateral intermolecular interactions are weak. While the ligand orbitals remain essentially unchanged upon contact with the substrate, we found modified electronic behavior at the Pt atom due to local hybridization and charge transfer to the substrate. Thus, this novel class of phosphorescent molecules exhibits well-defined and tunable interaction with its local environment.

Vacancy effects on the electronic and structural properties pentacene

NASA Astrophysics Data System (ADS)

Laraib, Iflah; Janotti, Anderson

Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

Modifying the baricity of local anesthetics for spinal anesthesia by temperature adjustment: model calculations.

PubMed

Heller, Axel R; Zimmermann, Katrin; Seele, Kristin; Rössel, Thomas; Koch, Thea; Litz, Rainer J

2006-08-01

Although local anesthetics (LAs) are hyperbaric at room temperature, density drops within minutes after administration into the subarachnoid space. LAs become hypobaric and therefore may cranially ascend during spinal anesthesia in an uncontrolled manner. The authors hypothesized that temperature and density of LA solutions have a nonlinear relation that may be described by a polynomial equation, and that conversion of this equation may provide the temperature at which individual LAs are isobaric. Density of cerebrospinal fluid was measured using a vibrating tube densitometer. Temperature-dependent density data were obtained from all LAs commonly used for spinal anesthesia, at least in triplicate at 5 degrees, 20 degrees, 30 degrees, and 37 degrees C. The hypothesis was tested by fitting the obtained data into polynomial mathematical models allowing calculations of substance-specific isobaric temperatures. Cerebrospinal fluid at 37 degrees C had a density of 1.000646 +/- 0.000086 g/ml. Three groups of local anesthetics with similar temperature (T, degrees C)-dependent density (rho) characteristics were identified: articaine and mepivacaine, rho1(T) = 1.008-5.36 E-06 T2 (heavy LAs, isobaric at body temperature); L-bupivacaine, rho2(T) = 1.007-5.46 E-06 T2 (intermediate LA, less hypobaric than saline); bupivacaine, ropivacaine, prilocaine, and lidocaine, rho3(T) = 1.0063-5.0 E-06 T (light LAs, more hypobaric than saline). Isobaric temperatures (degrees C) were as follows: 5 mg/ml bupivacaine, 35.1; 5 mg/ml L-bupivacaine, 37.0; 5 mg/ml ropivacaine, 35.1; 20 mg/ml articaine, 39.4. Sophisticated measurements and mathematic models now allow calculation of the ideal injection temperature of LAs and, thus, even better control of LA distribution within the cerebrospinal fluid. The given formulae allow the adaptation on subpopulations with varying cerebrospinal fluid density.

Effect of the collective motions of molecules inside a condensed phase on fluctuations in the density of small bodies

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2017-11-01

An approach to calculating the effects of fluctuations in density that considers the collective motions of molecules in small condensed phases (e.g., droplets, microcrystals, adsorption at microcrystal faces) is proposed. Statistical sums of the vibrational, rotational, and translational motions of molecules are of a collective character expressed in the dependences of these statistical sums on the local configurations of neighboring molecules. This changes their individual contributions to the free energy and modifies fluctuations in density in the inner homogeneous regions of small bodies. Interactions between nearest neighbors are considered in a quasi-chemical approximation that reflects the effects of short-range direct correlations. Expressions for isotherms relating the densities of mixture components to the chemical potentials in a thermostat are obtained, along with equations for pair distribution functions.

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

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

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of themore » mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.« less

Probabilistic density function method for nonlinear dynamical systems driven by colored noise

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

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

2016-05-01

We present a probability density function (PDF) method for a system of nonlinear stochastic ordinary differential equations driven by colored noise. The method provides an integro-differential equation for the temporal evolution of the joint PDF of the system's state, which we close by means of a modified Large-Eddy-Diffusivity-type closure. Additionally, we introduce the generalized local linearization (LL) approximation for deriving a computable PDF equation in the form of the second-order partial differential equation (PDE). We demonstrate the proposed closure and localization accurately describe the dynamics of the PDF in phase space for systems driven by noise with arbitrary auto-correlation time.more » We apply the proposed PDF method to the analysis of a set of Kramers equations driven by exponentially auto-correlated Gaussian colored noise to study the dynamics and stability of a power grid.« less

Ab-initio atomic level stress and role of d-orbitals in CuZr, CuZn and CuY

NASA Astrophysics Data System (ADS)

Ojha, Madhusudan; Nicholson, Don M.; Egami, Takeshi

2015-03-01

Atomic level stress offers a new tool to characterize materials within the local approximation to density functional theory (DFT). Ab-initio atomic level stresses in B2 structures of CuZr, CuZn and CuY are calculated and results are explained on the basis of d-orbital contributions to Density of States (DOS). The overlap of d-orbital DOS plays an important role in the relative magnitude of atomic level stresses in these structures. The trends in atomic level stresses that we observed in these simple B2 structures are also seen in complex structures such as liquids, glasses and solid solutions. The stresses are however modified by the different coordination and relaxed separation distances in these complex structures. We used the Locally Self-Consistent Multiple Scattering (LSMS) code and Vienna Ab-initio Simulation Package (VASP) for ab-initio calculations.

Predators modify biogeographic constraints on species distributions in an insect metacommunity.

PubMed

Grainger, Tess Nahanni; Germain, Rachel M; Jones, Natalie T; Gilbert, Benjamin

2017-03-01

Theory describing the positive effects of patch size and connectivity on diversity in fragmented systems has stimulated a large body of empirical work, yet predicting when and how local species interactions mediate these responses remains challenging. We used insects that specialize on milkweed plants as a model metacommunity to investigate how local predation alters the effects of biogeographic constraints on species distributions. Species-specific dispersal ability and susceptibility to predation were used to predict when patch size and connectivity should shape species distributions, and when these should be modified by local predator densities. We surveyed specialist herbivores and their predators in milkweed patches in two matrix types, a forest and an old field. Predator-resistant species showed the predicted direct positive effects of patch size and connectivity on occupancy rates. For predator-susceptible species, predators consistently altered the impact of biogeographic constraints, rather than acting independently. Finally, differences between matrix types in species' responses and overall occupancy rates indicate a potential role of the inter-patch environment in mediating the joint effects of predators and spatial drivers. Together, these results highlight the importance of local top-down pressure in mediating classic biogeographic relationships, and demonstrate how species-specific responses to local and regional constraints can be used to predict these effects. © 2017 by the Ecological Society of America.

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

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

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

Improvements to the ICRH antenna time-domain 3D plasma simulation model

NASA Astrophysics Data System (ADS)

Smithe, David N.; Jenkins, Thomas G.; King, J. R.

2015-12-01

We present a summary of ongoing improvements to the 3D time-domain plasma modeling software that has been used to look at ICRH antennas on Alcator C-Mod, NSTX, and ITER [1]. Our past investigations have shown that in low density cases where the slow wave is propagating, strong amplitude lower hybrid resonant fields can occur. Such a scenario could result in significant parasitic power loss in the SOL. The primary resonance broadening in this case is likely collisions with neutral gas, and thus we are upgrading the model to include realistic neutral gas in the SOL, in order to provide a better understanding of energy balance in these situations. Related to this, we are adding a temporal variation capability to the local plasma density in front of the antenna in order to investigate whether the near fields of the antenna could modify the local density sufficiently to initiate a low density situation. We will start with a simple scalar ponderomotive potential density expulsion model [2] for the density evolution, but are also looking to eventually couple to a more complex fluid treatment that would include tensor pressures and convective physics and sources of neutrals and ionization. We also review continued benchmarking efforts, and ongoing and planned improvements to the computational algorithms, resulting from experience gained during our recent supercomputing runs on the Titan supercomputer, including GPU operations.

Electronic structure of PrBa2Cu3O7: A local-spin-density approximation with on-site Coulomb interaction

NASA Astrophysics Data System (ADS)

Biagini, M.; Calandra, C.; Ossicini, Stefano

1995-10-01

Electronic structure calculations based on the local-spin-density approximation (LSDA) fail to reproduce the antiferromagnetic ground state of PrBa2Cu3O7 (PBCO). We have performed linear muffin-tin orbital-atomic sphere approximation calculations, based on the local-spin-density approximation with on-site Coulomb correlation applied to Cu(1) and Cu(2) 3d states. We have found that inclusion of the on-site Coulomb interaction modifies qualitatively the electronic structure of PBCO with respect to the LSDA results, and gives Cu spin moments in good agreement with the experimental values. The Cu(2) upper Hubbard band lies about 1 eV above the Fermi energy, indicating a CuII oxidation state. On the other hand, the Cu(1) upper Hubbard band is located across the Fermi level, which implies an intermediate oxidation state for the Cu(1) ion, between CuI and CuII. The metallic character of the CuO chains is preserved, in agreement with optical reflectivity [K. Takenaka et al., Phys. Rev. B 46, 5833 (1992)] and positron annihilation experiments [L. Hoffmann et al., Phys. Rev. Lett. 71, 4047 (1993)]. These results support the view of an extrinsic origin of the insulating character of PrBa2Cu3O7.

Electron band structure of the high pressure cubic phase of AlH3

NASA Astrophysics Data System (ADS)

Shi, Hongliang; Zarifi, Niliffar; Yim, Wai-Leung; Tse, J. S.

2012-07-01

The electronic band structure of the cubic Pm3n phase of AlH3 stable above 100 GPa is examined with semi-local, Tran-Blaha modified Becke-Johnson local density approximation (TB-mBJLDA), screened hybrid density functionals and GW methods. The shift of the conduction band to higher energy with increasing pressure is predicted by all methods. However, there are significant differences in detail band structure. In the pressure range from 90 to160 GPa, semi-local, hybrid functional and TB-mBJLDA calculations predicted that AlH3 is a poor metal. In comparison, GW calculations show a gap opening at 160 GPa and AlH3 becomes a small gap semi-conductor. From the trends of the calculated band shifts, it can be concluded that the favourable conditions leading to the nesting of Fermi surfaces predicted by semi-local calculation have disappeared if the exchange term is included. The results highlight the importance of the correction to the exchange energy on the band structure of hydrogen dominant dense metal hydrides at high pressure hydrides and may help to rationalize the absence of superconductivity in AlH3 from experimental measurements.

Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

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

Svane, A.; Trygg, J.; Johansson, B.

1997-09-01

Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energymore » and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}« less

Radiation-damped profiles of extremely high column density neutral hydrogen: implications of cosmic reionization

NASA Astrophysics Data System (ADS)

Bach, Kiehunn

2017-01-01

Incorporating the time-dependent second-order perturbation theory for the Lyman scattering cross-section, we investigate the intergalactic absorption profiles of extremely high column density systems near the end of cosmic reionization. Assuming a representative set of the redshift distribution of neutral hydrogen, we quantitatively examined the impact of inhomogeneous density on the intrinsic absorption profiles. The cumulative absorption by neutral patches in the line of sight mainly affects the far off-centre region of the red damping wing, but the effect is not significant. The shape of the line centre can be modified by the near-zone distribution due to high opacities of the near-resonance scattering. On the other hand, the HWHM (half width at half-maximum) as an effective line width is relatively less sensitive to the local inhomogeneity. Specifically, when the two local damping wings of Lyα and Lyβ are close in spectra of the strongly damped systems, accurate profiles of both lines are required. In the case of N_{H I}≲ 10^{21} { cm^{-2}}, the two-level approximation is marginally applicable for the damping wing fit within 5 - 7 per cent errors. However, as the local column density reaches N_{H I}˜ 10^{22.3} { cm^{-2}}, this classical approximation yields a relative error of a 10 per cent overestimation in the red wing and a 20 per cent underestimation in the blue wing of Lyα. If severe extinction by the Lyα forests is carefully subtracted, the intrinsic absorption profile will provide a better constraint on the local ionized states. For practical applications, an analytic fitting function for the Lyβ scattering is derived.

Interactions of foreign interstitial and substitutional atoms in bcc iron from ab initio calculations

NASA Astrophysics Data System (ADS)

You, Y.; Yan, M. F.

2013-05-01

C and N atoms are the most frequent foreign interstitial atoms (FIAs), and often incorporated into the surface layers of steels to enhance their properties by thermochemical treatments. Al, Si, Ti, V, Cr, Mn, Co, Ni, Cu, Nb and Mo are the most common alloying elements in steels, also can be called foreign substitutional atoms (FSAs). The FIA and FSA interactions play an important role in the diffusion of C and N atoms, and the microstructures and mechanical properties of surface modified layers. Ab initio calculations based on the density functional theory are carried out to investigate FIA interactions with FSA in ferromagnetic bcc iron. The FIA-FSA interactions are analyzed systematically from five aspects, including interaction energies, density of states (DOS), bond populations, electron density difference maps and local magnetic moments.

Tomography of a Probe Potential Using Atomic Sensors on Graphene.

PubMed

Wyrick, Jonathan; Natterer, Fabian D; Zhao, Yue; Watanabe, Kenji; Taniguchi, Takashi; Cullen, William G; Zhitenev, Nikolai B; Stroscio, Joseph A

2016-12-27

Our ability to access and explore the quantum world has been greatly advanced by the power of atomic manipulation and local spectroscopy with scanning tunneling and atomic force microscopes, where the key technique is the use of atomically sharp probe tips to interact with an underlying substrate. Here we employ atomic manipulation to modify and quantify the interaction between the probe and the system under study that can strongly affect any measurement in low charge density systems, such as graphene. We transfer Co atoms from a graphene surface onto a probe tip to change and control the probe's physical structure, enabling us to modify the induced potential at a graphene surface. We utilize single Co atoms on a graphene field-effect device as atomic scale sensors to quantitatively map the modified potential exerted by the scanning probe over the whole relevant spatial and energy range.

Equatorial distributions of energetic ion moments in Saturn's magnetosphere using Cassini/MIMI measurements

NASA Astrophysics Data System (ADS)

Dialynas, K.; Roussos, E.; Regoli, L.; Paranicas, C.; Krimigis, S. M.; Kane, M.; Mitchell, D. G.; Hamilton, D. C.

2016-12-01

We use kappa distribution fits to combined Charge Energy Mass Spectrometer (CHEMS, 3 to 236 keV/e), Low Energy Magnetosphere Measurements System (LEMMS, 0.024 < E < 18 MeV), and Ion Neutral Camera (INCA, 5.2 to >220 keV for H+) proton and singly ionized energetic ion spectra to calculate the >20 keV energetic ion moments inside Saturn's magnetosphere. Using a realistic magnetic field model (Khurana et al. 2007) and data from the entire Cassini mission to date (2004-2016), we map the ion measurements to the equatorial plane and via the modeled kappa distribution spectra we produce the equatorial distributions of all ion integral moments, focusing on partial density, integral intensity, partial pressure, integral energy intensity; as well as the characteristic energy (EC=IE/In), Temperature and κ-index of these ions as a function of Local Time (00:00 to 24:00 hrs) and L-Shell (5-20). A modified version of the semi-empirical Roelof and Skinner [2000] model is then utilized to retrieve the equatorial H+ and O+ pressure, density and temperature in Saturn's magnetosphere in both local time and L-shell. We find that a) although the H+ and O+ partial pressures and densities are nearly comparable, the >20 keV protons have higher number and energy intensities at all radial distances (L>5) and local times; b) the 12

B97-3c: A revised low-cost variant of the B97-D density functional method

NASA Astrophysics Data System (ADS)

Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas; Grimme, Stefan

2018-02-01

A revised version of the well-established B97-D density functional approximation with general applicability for chemical properties of large systems is proposed. Like B97-D, it is based on Becke's power-series ansatz from 1997 and is explicitly parametrized by including the standard D3 semi-classical dispersion correction. The orbitals are expanded in a modified valence triple-zeta Gaussian basis set, which is available for all elements up to Rn. Remaining basis set errors are mostly absorbed in the modified B97 parametrization, while an established atom-pairwise short-range potential is applied to correct for the systematically too long bonds of main group elements which are typical for most semi-local density functionals. The new composite scheme (termed B97-3c) completes the hierarchy of "low-cost" electronic structure methods, which are all mainly free of basis set superposition error and account for most interactions in a physically sound and asymptotically correct manner. B97-3c yields excellent molecular and condensed phase geometries, similar to most hybrid functionals evaluated in a larger basis set expansion. Results on the comprehensive GMTKN55 energy database demonstrate its good performance for main group thermochemistry, kinetics, and non-covalent interactions, when compared to functionals of the same class. This also transfers to metal-organic reactions, which is a major area of applicability for semi-local functionals. B97-3c can be routinely applied to hundreds of atoms on a single processor and we suggest it as a robust computational tool, in particular, for more strongly correlated systems where our previously published "3c" schemes might be problematic.

Caviton dynamics in strong Langmuir turbulence

NASA Astrophysics Data System (ADS)

Dubois, Don; Rose, Harvey A.; Russell, David

Recent studies based on long time computer simulations of Langmuir turbulence as described by Zakharov's model will be reviewed. These show that for strong to moderate ion sound samping the turbulent energy is dominantly in nonlinear caviton excitations which are localized in space and time. A local caviton model will be presented which accounts for the nucleation collapse burnout cycles of individual cavitons as well as their space-time correlations. This model is in detailed agreement with many features of the electron density fluctuation spectra in the ionosphere modified by powerful HF waves as measured by incoherent scatter radar. Recently such observations have verified a prediction of the theory that free Langmuir waves are emitted in the caviton collapse process. These observations and theoretical considerations also strongly imply that cavitons in the heated ionosphere, under certain conditions, evolve to states in which they are ordered in space and time. The sensitivity of the high frequency Langmuir field dynamics to the low frequency ion density fluctuations and the related caviton nucleation process will be discussed.

Caviton dynamics in strong Langmuir turbulence

NASA Astrophysics Data System (ADS)

DuBois, Don; Rose, Harvey A.; Russell, David

1990-01-01

Recent studies based on long time computer simulations of Langmuir turbulence as described by Zakharov's model will be reviewed. These show that for strong to moderate ion sound damping the turbulent energy is dominantly in non-linear "caviton" excitations which are localized in space and time. A local caviton model will be presented which accounts for the nucleation-collapse-burnout cycles of individual cavitons as well as their space-time correlations. This model is in detailed agreement with many features of the electron density fluctuation spectra in the ionosphere modified by powerful HF waves as measured by incoherent scatter radar. Recently such observations have verified a prediction of the theory that "free" Langmuir waves are emitted in the caviton collapse process. These observations and theoretical considerations also strongly imply that cavitons in the heated ionosphere, under certain conditions, evolve to states in which they are ordered in space and time. The sensitivity of the high frequency Langmuir field dynamics to the low frequency ion density fluctuations and the related caviton nucleation process will be discussed.

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

Bardóczi, L.; Rhodes, T. L.; Carter, T. A.

We report the first observation of localized modulation of turbulent density uctuations en (via Beam Emission Spectroscopy) by neoclassical tearing modes (NTMs) in the core of the DIII-D tokamak. NTMs are important as they often lead to severe degradation of plasma confinement and disruptions in high-confinement fusion experiments. Magnetic islands associated with NTMs significantly modify the profiles and turbulence drives. In this experiment n was found to be modulated by 14% across the island. Gyrokinetic simulations suggest that en could be dominantly driven by the ion temperature gradient (ITG) instability.

77 FR 28414 - Self-Regulatory Organizations; NASDAQ OMX BX, Inc.; Notice of Filing and Immediate Effectiveness...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-14

... Modify the Exchange's Co-Location Super High Density Cabinet Monthly Fee May 8, 2012. Pursuant to Section... Change The Exchange proposes to modify the Exchange's co-location super high-density cabinet monthly fee... modifying Rule 7034(a) by reducing its co-location super high-density cabinet on-going monthly fee from $15...

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-innermore » product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.« less

f(T) gravity and energy distribution in Landau-Lifshitz prescription

NASA Astrophysics Data System (ADS)

Ganiou, M. G.; Houndjo, M. J. S.; Tossa, J.

We investigate in this paper the Landau-Lifshitz energy distribution in the framework of f(T) theory view as a modified version of Teleparallel theory. From some important Teleparallel theory results on the localization of energy, our investigations generalize the Landau-Lifshitz prescription from the computation of the energy-momentum complex to the framework of f(T) gravity as it is done in the modified versions of General Relativity. We compute the energy density in the first step for three plane-symmetric metrics in vacuum. We find for the second metric that the energy density vanishes independently of f(T) models. We find that the Teleparallel Landau-Lifshitz energy-momentum complex formulations for these metrics are different from those obtained in General Relativity for the same metrics. Second, the calculations are performed for the cosmic string spacetime metric. It results that the energy distribution depends on the mass M and the radius r of cosmic string and it is strongly affected by the parameter of the considered quadratic and cubic f(T) models. Our investigation with this metric induces interesting results susceptible to be tested with some astrophysics hypothesis.

Optical Electronic Bragg Reflection Sensor System with Hydrodynamic Flow Applications

NASA Technical Reports Server (NTRS)

Lyons, D. R.

2003-01-01

This project, as described in the following report, involved design and fabrication of fiber optic sensors for the detection and measurement of dynamic fluid density variations. These devices are created using UV (ultraviolet) ablation and generally modified transverse holographic fiber grating techniques. The resulting phase gratings created on or immediately underneath the flat portion of D-shaped optical waveguides are characterized as evanescent field sensing devices. The primary applications include the sensor portion of a real-time localized or distributed measurement system for hydrodynamic flow, fluid density measurements, and phase change phenomena. Several design modifications were implemented in an attempt to accomplish the tasks specified in our original proposal. In addition, we have established key collaborative relationships with numerous people and institutions.

Retinal cell imaging in myopic chickens using adaptive optics multiphoton microscopy.

PubMed

Bueno, Juan M; Palacios, Raquel; Giakoumaki, Anastasia; Gualda, Emilio J; Schaeffel, Frank; Artal, Pablo

2014-03-01

Abnormal eye growth induced by visual deprivation can modify the structure and density of the retinal cells. We have used an adaptive optics multiphoton microscope to image photoreceptors (PRs) and ganglion cells (GCs) at different retinal locations in unstained retinas of chicken eyes with about 10D of myopia and their normal-sighted fellow eyes. In all samples, the local averaged inter-PR distance increased with eccentricity. No significant differences in PR density were found between control and myopic eyes. GC density declined in myopic eyes compared to control eyes and the inter-cell distance increased. In normal eyes, the size of the GC cell bodies increased approximately two-fold between the area centralis and the peripheral retina. In myopic eyes, this trend was preserved but the GC bodies were larger at each retinal location, compared to control eyes. Obviously, GC morphology is changing when the retinal area is enlarged in myopic eyes.

Retinal cell imaging in myopic chickens using adaptive optics multiphoton microscopy

PubMed Central

Bueno, Juan M.; Palacios, Raquel; Giakoumaki, Anastasia; Gualda, Emilio J.; Schaeffel, Frank; Artal, Pablo

2014-01-01

Abnormal eye growth induced by visual deprivation can modify the structure and density of the retinal cells. We have used an adaptive optics multiphoton microscope to image photoreceptors (PRs) and ganglion cells (GCs) at different retinal locations in unstained retinas of chicken eyes with about 10D of myopia and their normal-sighted fellow eyes. In all samples, the local averaged inter-PR distance increased with eccentricity. No significant differences in PR density were found between control and myopic eyes. GC density declined in myopic eyes compared to control eyes and the inter-cell distance increased. In normal eyes, the size of the GC cell bodies increased approximately two-fold between the area centralis and the peripheral retina. In myopic eyes, this trend was preserved but the GC bodies were larger at each retinal location, compared to control eyes. Obviously, GC morphology is changing when the retinal area is enlarged in myopic eyes. PMID:24688804

Transgenerational Effects Alter Plant Defense and Resistance in Nature

PubMed Central

Colicchio, Jack

2017-01-01

Trichomes, or leaf hairs, are epidermal extensions that take a variety of forms and perform many functions in plants, including herbivore defense. In this study, I document genetically determined variation, within-generation plasticity, and a direct role of trichomes in herbivore defense for Mimulus guttatus. After establishing the relationship between trichomes and herbivory, I test for transgenerational effects of wounding on trichome density and herbivore resistance. Patterns of inter-annual variation in herbivore density and the high cost of plant defense makes plant-herbivore interactions a system in which transgenerational phenotypic plasticity (TPP) is apt to evolve. Here, I demonstrate that parental damage alters offspring trichome density and herbivore resistance in nature. Moreover, this response varies between populations. This is among the first studies to demonstrate that TPP contributes to variation in nature, and also suggests that selection can modify TPP in response to local conditions. PMID:28102915

Theoretical study of porous surfaces derived from graphene and boron nitride

NASA Astrophysics Data System (ADS)

Fabris, G. S. L.; Marana, N. L.; Longo, E.; Sambrano, J. R.

2018-02-01

Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and porous boron nitride (PBN) single-layer have been studied via periodic density functional theory with a modified B3LYP functional and an all-electron Gaussian basis set. The structural, elastic, electronic, vibrational, and topological properties of the surfaces were investigated. The analysis showed that all porous structures had a nonzero band gap, and only PG exhibited a non-planar shape. All porous structures seem to be more susceptible to longitudinal deformation than their pristine counterparts, and GP exhibits a higher strength than graphene in the transversal direction. In addition, the electron densities of GP and IGP-BN are localized closer to the atoms, in contrast with PG and PBN, whose charge density is shifted towards the pore center; this property could find application in various fields, such as gas adsorption.

Multi-Scale, Direct and Indirect Effects of the Urban Stream Syndrome on Amphibian Communities in Streams

PubMed Central

Canessa, Stefano; Parris, Kirsten M.

2013-01-01

Urbanization affects streams by modifying hydrology, increasing pollution and disrupting in-stream and riparian conditions, leading to negative responses by biotic communities. Given the global trend of increasing urbanization, improved understanding of its direct and indirect effects at multiple scales is needed to assist management. The theory of stream ecology suggests that the riverscape and the surrounding landscape are inextricably linked, and watershed-scale processes will also affect in-stream conditions and communities. This is particularly true for species with semi-aquatic life cycles, such as amphibians, which transfer energy between streams and surrounding terrestrial areas. We related measures of urbanization at different scales to frog communities in streams along an urbanization gradient in Melbourne, Australia. We used boosted regression trees to determine the importance of predictors and the shape of species responses. We then used structural equation models to investigate possible indirect effects of watershed imperviousness on in-stream parameters. The proportion of riparian vegetation and road density surrounding the site at the reach scale (500-m radius) had positive and negative effects, respectively, on species richness and on the occurrence of the two most common species in the area ( Crinia signifera and Limnodynastesdumerilii ). Road density and local aquatic vegetation interacted in influencing species richness, suggesting that isolation of a site can prevent colonization, in spite of apparently good local habitat. Attenuated imperviousness at the catchment scale had a negative effect on local aquatic vegetation, indicating possible indirect effects on frog species not revealed by single-level models. Processes at the landscape scale, particularly related to individual ranging distances, can affect frog species directly and indirectly. Catchment imperviousness might not affect adult frogs directly, but by modifying hydrology it can disrupt local vegetation and prove indirectly detrimental. Integrating multiple-scale management actions may help to meet conservation targets for streams in the face of urbanization. PMID:23922963

Modified Hartree-Fock-Bogoliubov theory at finite temperature

NASA Astrophysics Data System (ADS)

Dinh Dang, Nguyen; Arima, Akito

2003-07-01

The modified Hartree-Fock-Bogoliubov (MHFB) theory at finite temperature is derived, which conserves the unitarity relation of the particle-density matrix. This is achieved by constructing a modified-quasiparticle-density matrix, where the fluctuation of the quasiparticle number is microscopically built in. This matrix can be directly obtained from the usual quasiparticle-density matrix by applying the secondary Bogoliubov transformation, which includes the quasiparticle-occupation number. It is shown that, in the limit of constant pairing parameter, the MHFB theory yields the previously obtained modified BCS (MBCS) equations. It is also proved that the modified quasiparticle-random-phase approximation, which is based on the MBCS quasiparticle excitations, conserves the Ikeda sum rule. The numerical calculations of the pairing gap, heat capacity, level density, and level-density parameter within the MBCS theory are carried out for 120Sn. The results show that the superfluid-normal phase transition is completely washed out. The applicability of the MBCS up to a temperature as high as T˜5 MeV is analyzed in detail.

Acoustic power balance in lined ducts

NASA Technical Reports Server (NTRS)

Eversman, W.

1979-01-01

It is shown that the two common definitions of acoustic energy density and intensity in uniform unlined ducts carrying uniform flow are compatible to the extent that both energy densities can be used in an appropriate variational principle to derive the convected wave equation. When the duct walls are lined both energy densities must be modified to account for the wall energy density. This results in a new energy conservation equation which utilizes a modified definition of axial power and accounts for wall dissipation. Computations in specific cases demonstrate the validity of the modified acoustic energy relation.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Nonlocal response with local optics

NASA Astrophysics Data System (ADS)

Kong, Jiantao; Shvonski, Alexander J.; Kempa, Krzysztof

2018-04-01

For plasmonic systems too small for classical, local simulations to be valid, but too large for ab initio calculations to be computationally feasible, we developed a practical approach—a nonlocal-to-local mapping that enables the use of a modified local system to obtain the response due to nonlocal effects to lowest order, at the cost of higher structural complexity. In this approach, the nonlocal surface region of a metallic structure is mapped onto a local dielectric film, mathematically preserving the nonlocality of the entire system. The most significant feature of this approach is its full compatibility with conventional, highly efficient finite difference time domain (FDTD) simulation codes. Our optimized choice of mapping is based on the Feibelman's d -function formalism, and it produces an effective dielectric function of the local film that obeys all required sum rules, as well as the Kramers-Kronig causality relations. We demonstrate the power of our approach combined with an FDTD scheme, in a series of comparisons with experiments and ab initio density functional theory calculations from the literature, for structures with dimensions from the subnanoscopic to microscopic range.

Hydropower impacts on reservoir fish populations are modified by environmental variation.

PubMed

Eloranta, Antti P; Finstad, Anders G; Helland, Ingeborg P; Ugedal, Ola; Power, Michael

2018-03-15

Global transition towards renewable energy production has increased the demand for new and more flexible hydropower operations. Before management and stakeholders can make informed choices on potential mitigations, it is essential to understand how the hydropower reservoir ecosystems respond to water level regulation (WLR) impacts that are likely modified by the reservoirs' abiotic and biotic characteristics. Yet, most reservoir studies have been case-specific, which hampers large-scale planning, evaluation and mitigation actions across various reservoir ecosystems. Here, we investigated how the effect of the magnitude, frequency and duration of WLR on fish populations varies along environmental gradients. We used biomass, density, size, condition and maturation of brown trout (Salmo trutta L.) in Norwegian hydropower reservoirs as a measure of ecosystem response, and tested for interacting effects of WLR and lake morphometry, climatic conditions and fish community structure. Our results showed that environmental drivers modified the responses of brown trout populations to different WLR patterns. Specifically, brown trout biomass and density increased with WLR magnitude particularly in large and complex-shaped reservoirs, but the positive relationships were only evident in reservoirs with no other fish species. Moreover, increasing WLR frequency was associated with increased brown trout density but decreased condition of individuals within the populations. WLR duration had no significant impacts on brown trout, and the mean weight and maturation length of brown trout showed no significant response to any WLR metrics. Our study demonstrates that local environmental characteristics and the biotic community strongly modify the hydropower-induced WLR impacts on reservoir fishes and ecosystems, and that there are no one-size-fits-all solutions to mitigate environmental impacts. This knowledge is vital for sustainable planning, management and mitigation of hydropower operations that need to meet the increasing worldwide demand for both renewable energy and ecosystem services delivered by freshwaters. Copyright © 2017 Elsevier B.V. All rights reserved.

Modified Kelvin Equations for Capillary Condensation in Narrow and Wide Grooves

NASA Astrophysics Data System (ADS)

Malijevský, Alexandr; Parry, Andrew O.

2018-03-01

We consider the location and order of capillary condensation transitions occurring in deep grooves of width L and depth D . For walls that are completely wet by liquid (contact angle θ =0 ) the transition is continuous and its location is not sensitive to the depth of the groove. However, for walls that are partially wet by liquid, where the transition is first order, we show that the pressure at which it occurs is determined by a modified Kelvin equation characterized by an edge contact angle θE describing the shape of the meniscus formed at the top of the groove. The dependence of θE on the groove depth D relies, in turn, on whether corner menisci are formed at the bottom of the groove in the low density gaslike phase. While for macroscopically wide grooves these are always present when θ <45 ° we argue that their formation is inhibited in narrow grooves. This has a number of implications including that the local pinning of the meniscus and location of the condensation transition is different depending on whether the contact angle is greater or less than a universal value θ*≈31 °. Our arguments are supported by detailed microscopic density functional theory calculations that show that the modified Kelvin equation remains highly accurate even when L and D are of the order of tens of molecular diameters.

Ballistic magnetotransport and spin-orbit interaction in indium antimonide and indium arsenide quantum wells

NASA Astrophysics Data System (ADS)

Peters, John Archibald

While charge transport in a two-dimensional electron system (2DES) is fairly well understood, many open experimental and theoretical questions related to the spin of electrons remain. The standard 2DES embedded in Alx Ga1-xAs/GaAs heterostructures is most likely not the optimal candidate for such investigations, since spin effects as well as spin-orbit interactions are small perturbations compared to other effects. This has brought InSb- and InAs-based material systems into focus due to the possibility of large spin-orbit interactions. By utilizing elastic scattering off a lithographic barrier, we investigate the consequence of spin on different electron trajectories observed in InSb and InAs quantum wells. We focus on the physical properties of spin-dependent reflection in a 2DES and we present experimental results demonstrating a method to create spin-polarized beams of ballistic electrons in the presence of a lateral potential barrier. Spatial separation of electron spins using cyclotron motion in a weak magnetic is also achieved via transverse magnetic focusing. We also explore electrostatic gating effects in InSb/InAlSb heterostructures and demonstrate the effective use of polymethylglutarimide (PMGI) as a gate dielectric for InSb. The dependence on temperature and on front gate voltage of mobility and density are also examined, revealing a strong dependence of mobility on density. As regards front gate action, there is saturation in the density once it reaches a limiting value. Further, we investigate antidot lattices patterned on InSb/InAlSb and InAs/AlGaSb heterostructures. At higher magnetic fields, ballistic commensurability features are displayed while at smaller magnetic fields localization and quantized oscillatory phenomena appear, with marked differences between InSb and InAs. Interesting localization behavior is exhibited in InSb, with the strength of the localization peak decreasing exponentially with temperature between 0.4 K and 50 K. InAs on the other hand show a strikingly modified antilocalization behavior, with small-period oscillations in magnetic field superposed. We also observe Altshuler-Aronov-Spivak oscillations in InSb and InAs antidot lattices and extract the phase and spin coherence lengths in InAs. Our experimental results are discussed in the light of localization and anti localization as probes of disorder and of spin dephasing mechanisms, modified by the artificial potential of the antidot lattice.

Chromospheric evaporation and decimetric radio emission in solar flares

NASA Technical Reports Server (NTRS)

Aschwanden, Markus J.; Benz, Arnold O.

1995-01-01

We have discovered decimetric signatures of the chromospheric evaporation process. Evidence for the radio detection of chromospheric evaporation is based on the radio-inferred values of (1) the electron density, (2) the propagation speed, and (3) the timing, which are found to be in good agreement with statistical values inferred from the blueshifted Ca XIX soft X-ray line. The physical basis of our model is that free-free absorption of plasma emission is strongly modified by the steep density gradient and the large temperature increase in the upflowing flare plasma. The steplike density increase at the chromospheric evaporation front causes a local discontinuity in the plasma frequency, manifested as almost infinite drift rate in decimetric type III bursts. The large temperature increase of the upflowing plasma considerably reduces the local free-free opacity (due to the T(exp -3/2) dependence) and thus enhances the brightness of radio bursts emitted at the local plasma frequency near the chromospheric evaporation front, while a high-frequency cutoff is expected in the high-density regions behind the front, which can be used to infer the velocity of the upflowing plasma. From model calculations we find strong evidence that decimetric bursts with a slowly drifting high-frequency cutoff are produced by fundamental plasma emission, contrary to the widespread belief that decimetric bursts are preferentially emitted at the harmonic plasma level. We analyze 21 flare episodes from 1991-1993 for which broadband (100-3000 MHz) radio dynamic spectra from Pheonix, hard X-ray data from (BATSE/CGRO) and soft X-ray data from Burst and Transient Source Experiment/Compton Gamma Ray Observatory (GOES) were available.

Molecular simulation of dispersion and mechanical stability of organically modified layered silicates in polymer matrices

NASA Astrophysics Data System (ADS)

Fu, Yao-Tsung

The experimental analysis of nanometer-scale separation processes and mechanical properties at buried interfaces in nanocomposites has remained difficult. We have employed molecular dynamics simulation in relation to available experimental data to alleviate such limitations and gain insight into the dispersion and mechanical stability of organically modified layered silicates in hydrophobic polymer matrices. We analyzed cleavage energies of various organically modified silicates as a function of the cation exchange capacity, surfactant head group chemistry, and chain length using MD simulations with the PCFF-PHYLLOSILICATE force field. The range of the cleavage energy is between 25 and 210 mJ/m2 upon the molecular structures and packing of surfactants. As a function of chain length, the cleavage energy indicates local minima for interlayer structures comprised of loosely packed layers of alkyl chains and local maxima for interlayer structures comprised of densely packed layers of alkyl chains between the layers. In addition, the distribution of cationic head groups between the layers in the equilibrium state determines whether large increases in cleavage energy due to Coulomb attraction. We have also examined mechanical bending and failure mechanisms of layered silicates on the nanometer scale using molecular dynamics simulation in comparison to a library of TEM data of polymer nanocomposites. We investigated the energy of single clay lamellae as a function of bending radius and different cation density. The layer energy increases particularly for bending radii below 20 nm and is largely independent of cation exchange capacity. The analysis of TEM images of agglomerated and exfoliated aluminosilicates of different CEC in polymer matrices at small volume fractions showed bending radii in excess of 100 nm due to free volumes in the polymer matrix. At a volume fraction >5%, however, bent clay layers were found with bending radii <20 nm and kinks as a failure mechanism in good agreement with simulation results. We have examined thermal conductivity of organically modified layered silicates using molecular dynamics simulation in comparison to experimental results by laser measurement. The thermal conductivity slightly increased from 0.08 to 0.14 Wm-1K-1 with increasing chain length, related to the gallery spacing and interlayer density of the organic material.

Validation of non-local electron heat conduction model for radiation MHD simulation in magnetized laser plasma

NASA Astrophysics Data System (ADS)

Nagatomo, Hideo; Matsuo, Kazuki; Nicolai, Pilippe; Asahina, Takashi; Fujioka, Shinsuke

2017-10-01

In laser plasma physics, application of an external magnetic field is an attractive method for various research of high energy density physics including fast ignition. Meanwhile, in the high intense laser plasma the behavior of hot electron cannot be ignored. In the radiation hydrodynamic simulation, a classical electron conduction model, Spitzer-Harm model has been used in general. However the model has its limit, and modification of the model is necessary if it is used beyond the application limit. Modified SNB model, which considering the influence of magnetic field is applied to 2-D radiation magnetohydrodynamic code PINOCO. Some experiments related the non-local model are carried out at GXII, Osaka University. In this presentation, these experimental results are shown briefly. And comparison between simulation results considering the non-local electron heat conduction mode are discussed. This study was supported JSPS KAKENHI Grant No. 17K05728.

Structural “ δ Doping” to Control Local Magnetization in Isovalent Oxide Heterostructures

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

Moon, E. J.; He, Q.; Ghosh, S.

Modulation and δ-doping strategies, in which atomically thin layers of charged dopants are precisely deposited within a heterostructure, have played enabling roles in the discovery of new physical behavior in electronic materials. Here in this paper, we demonstrate a purely structural “δ-doping” strategy in complex oxide heterostructures, in which atomically thin manganite layers are inserted into an isovalent manganite host, thereby modifying the local rotations of corner-connected MnO 6 octahedra. Combining scanning transmission electron microscopy, polarized neutron reflectometry, and density functional theory, we reveal how local magnetic exchange interactions are enhanced within the spatially confined regions of suppressed octahedral rotations.more » Finally, the combined experimental and theoretical results illustrate the potential to utilize noncharge-based approaches to “doping” in order to enhance or suppress functional properties within spatially confined regions of oxide heterostructures.« less

Structural “ δ Doping” to Control Local Magnetization in Isovalent Oxide Heterostructures

DOE PAGES

Moon, E. J.; He, Q.; Ghosh, S.; ...

2017-11-08

Modulation and δ-doping strategies, in which atomically thin layers of charged dopants are precisely deposited within a heterostructure, have played enabling roles in the discovery of new physical behavior in electronic materials. Here in this paper, we demonstrate a purely structural “δ-doping” strategy in complex oxide heterostructures, in which atomically thin manganite layers are inserted into an isovalent manganite host, thereby modifying the local rotations of corner-connected MnO 6 octahedra. Combining scanning transmission electron microscopy, polarized neutron reflectometry, and density functional theory, we reveal how local magnetic exchange interactions are enhanced within the spatially confined regions of suppressed octahedral rotations.more » Finally, the combined experimental and theoretical results illustrate the potential to utilize noncharge-based approaches to “doping” in order to enhance or suppress functional properties within spatially confined regions of oxide heterostructures.« less

Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

PubMed

Damianos, Konstantina; Ferrando, Riccardo

2012-02-21

The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

Light-driven liquid microlenses

NASA Astrophysics Data System (ADS)

Angelini, A.; Pirani, F.; Frascella, F.; Ricciardi, S.; Descrovi, E.

2017-02-01

We propose a liquid polymeric compound based on photo-responsive azo-polymers to be used as light-activated optical element with tunable and reversible functionalities. The interaction of a laser beam locally modifies the liquid density thus producing a refractive index gradient. The laser induced refractive index profiles are observed along the optical axis of the microscope to evaluate the total phase shift induced and along the orthogonal direction to provide the axial distribution of the refractive index variation. The focusing and imaging properties of the liquid lenses as functions of the light intensity are illustrated.

Photovoltaic measurement of bandgap narrowing in moderately doped silicon

NASA Astrophysics Data System (ADS)

del Alamo, Jesus A.; Swanson, Richard M.; Lietoila, Arto

1983-05-01

Solar cells have been fabricated on n-type and p-type moderately doped Si. The shrinkage of the Si bandgap has been obtained by measuring the internal quantum efficiency in the near infrared spectrum ( hv = 1.00-1.25 eV) around the fundamental absorption edge. The results agree with previous optical measurements of bandgap narrowing in Si. It is postulated that this optically-determined bandgap narrowing is the rigid shrinkage of the forbidden gap due to many-body effects. The "device bandgap narrowing" obtained by measuring the pn product in bipolar devices leads to discrepant values because (i) the density of states in the conduction and valence band is modified due to the potential fluctuations originated in the variations in local impurity density, and (ii) the influence of Fermi-Dirac statistics.

Dynamics of cavitons in strong Langmuir turbulence

NASA Astrophysics Data System (ADS)

Dubois, D. F.; Rose, Harvey A.; Russell, David

Recent studies of Langmuir turbulence as described by Zakharov's model will be reviewed. For parameters of interest in laser-plasma experiments and for ionospheric hf heating experiments a significant fraction of the turbulent energy is in nonlinear caviton excitations which are localized in space and time. A local caviton model will be presented which accounts for the nucleation-collapse-burnout cycles of individual cavitons as well as their space-time correlations. This model is in detailed agreement with many features of the electron density fluctuation spectra in the ionosphere modified by powerful hf waves as measured by incoherent scatter radar. Recently such observations have verified a prediction of the theory that free Langmuir waves are emitted in the caviton collapse process. Observations and theoretical considerations also imply that when the pump frequency is slightly lower than the ambient electron plasma frequency cavitons may evolve to states in which they are ordered in space and time. The sensitivity of the high frequency Langmuir field dynamics to the low frequency ion density fluctuations and the related caviton nucleation process will be discussed.

Ion energetics at Saturn's magnetosphere using Cassini/MIMI measurements: A simple model for the energetic ion integral moments

NASA Astrophysics Data System (ADS)

Dialynas, K.; Paranicas, C.; Roussos, E.; Krimigis, S. M.; Kane, M.; Mitchell, D. G.

2015-12-01

We present a composite analysis (H+ and O+) of energetic ion spectra and kappa distribution fits, using combined ion measurements from Charge Energy Mass Spectrometer (CHEMS, 3 to 236 keV/e), Low Energy Magnetospheric Measurements System (LEMMS, 0.024 < E < 18 MeV), and the Ion Neutral Camera (INCA, ~5.2 to >220 keV for H+). The modeled expressions of these energetic ion distributions are then used to obtain the four integral particle moments (from zeroth to 3rd moment: n, In, P, IE, i.e. Density, Integral number intensity, Pressure, Integral energy intensity) as well as the characteristic energy (EC=IE/In) of these ions as a function of Local Time and L-Shell. We find that a) protons dominate the energetic ion (>30 keV) integral number and energy intensity at all radial distances (L>5 Rs) and local times, while the H+ and O+ partial pressures and densities are comparable; b) the 12

Effect of Supernovae on the Local Interstellar Material

NASA Astrophysics Data System (ADS)

Frisch, Priscilla; Dwarkadas, Vikram V.

A range of astronomical data indicates that ancient supernovae created the galactic environment of the Sun and sculpted the physical properties of the interstellar medium near the heliosphere. In this paper, we review the characteristics of the local interstellar medium that have been affected by supernovae. The kinematics, magnetic field, elemental abundances, and configuration of the nearest interstellar material support the view that the Sun is at the edge of the Loop I superbubble, which has merged into the low-density Local Bubble. The energy source for the higher temperature X-ray-emitting plasma pervading the Local Bubble is uncertain. Winds from massive stars and nearby supernovae, perhaps from the Sco-Cen association, may have contributed radioisotopes found in the geologic record and galactic cosmic ray population. Nested supernova shells in the Orion and Sco-Cen regions suggest spatially distinct sites of episodic star formation. The heliosphere properties vary with the pressure of the surrounding interstellar cloud. A nearby supernova would modify this pressure equilibrium and thereby severely disrupt the heliosphere as well as the local interstellar medium.

Scale Dependence of Dark Energy Antigravity

NASA Astrophysics Data System (ADS)

Perivolaropoulos, L.

2002-09-01

We investigate the effects of negative pressure induced by dark energy (cosmological constant or quintessence) on the dynamics at various astrophysical scales. Negative pressure induces a repulsive term (antigravity) in Newton's law which dominates on large scales. Assuming a value of the cosmological constant consistent with the recent SnIa data we determine the critical scale $r_c$ beyond which antigravity dominates the dynamics ($r_c \\sim 1Mpc $) and discuss some of the dynamical effects implied. We show that dynamically induced mass estimates on the scale of the Local Group and beyond are significantly modified due to negative pressure. We also briefly discuss possible dynamical tests (eg effects on local Hubble flow) that can be applied on relatively small scales (a few $Mpc$) to determine the density and equation of state of dark energy.

Cavitation and radicals drive the sonochemical synthesis of functional polymer spheres

DOE PAGES

Narayanan, Badri; Deshmukh, Sanket A.; Shrestha, Lok Kumar; ...

2016-07-25

Sonochemical synthesis can lead to a dramatic increase in the kinetics of formation of polymer spheres (templates for carbon spheres) compared to the modified Stober silica method applied to produce analogous polymer spheres. Reactive molecular dynamics simulations of the sonochemical process indicate a significantly enhanced rate of polymer sphere formation starting from resorcinol and formaldehyde precursors. The associated chemical reaction kinetics enhancement due to sonication is postulated to arise from the localized lowering of atomic densities, localized heating, and generation of radicals due to cavitation collapse in aqueous systems. This dramatic increase in reaction rates translates into enhanced nucleation andmore » growth of the polymer spheres. Finally, the results are of broad significance to understanding mechanisms of sonication induced synthesis as well as technologies utilizing polymers spheres.« less

Cavitation and radicals drive the sonochemical synthesis of functional polymer spheres

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

Narayanan, Badri, E-mail: bnarayanan@anl.gov; Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S., E-mail: ssankaranarayanan@anl.gov

2016-07-25

Sonochemical synthesis can lead to a dramatic increase in the kinetics of formation of polymer spheres (templates for carbon spheres) compared to the modified Stöber silica method applied to produce analogous polymer spheres. Reactive molecular dynamics simulations of the sonochemical process indicate a significantly enhanced rate of polymer sphere formation starting from resorcinol and formaldehyde precursors. The associated chemical reaction kinetics enhancement due to sonication is postulated to arise from the localized lowering of atomic densities, localized heating, and generation of radicals due to cavitation collapse in aqueous systems. This dramatic increase in reaction rates translates into enhanced nucleation andmore » growth of the polymer spheres. The results are of broad significance to understanding mechanisms of sonication induced synthesis as well as technologies utilizing polymers spheres.« less

Experimental investigation of a throttlable 15 cm hollow cathode ion thruster

NASA Technical Reports Server (NTRS)

Wilbur, P. J.

1972-01-01

The use of dished high perveance grids on a 15 cm modified SERT 2 thruster is shown to facilitate throttled operation over a beam current range from 60 to 600 mA. Effects of increasing the radial component of the magnetic field in the main discharge chamber and decreasing the dimensions of the cathode discharge region are examined and found to degrade performance to the extent that primary electrons are forced in toward the center-line of the thruster. Studies of the baffle aperture region of two thrusters indicate that the electric potential gradient vector is perpendicular to the local magnetic field lines when the thruster is operating properly. The correlation between the shape of the ion beam current density and that of the ion density at the screen grid within the thruster is shown to be 94%. Additional experimental studies on maximum propellant utilization, plasma ion production cost, neutral density in the cathode discharge region, double ion production in hollow cathode thrusters and thermal flow meter performance are discussed.

VLF remote sensing of the ambient and modified lower ionosphere

NASA Astrophysics Data System (ADS)

Demirkol, Mehmet Kursad

2000-08-01

Electron density and temperature changes in the D region are sensitively manifested as changes in the amplitude and phase of subionospheric Very Low Frequency (VLF) signals propagating beneath the perturbed region. Both localized and large scale disturbances (either in electron density or temperature) in the D region cause significant scattering of VLF waves propagating in the earth- ionosphere waveguide, leading to measurable changes in the amplitude and phase of the VLF waves. Large scale auroral disturbances, associated with intensification of the auroral electrojet, as well as ionospheric disturbances produced during relativistic electron enhancements, cause characteristic changes over relatively long time scales that allow the assessment of the `ambient' ionosphere. Localized ionospheric disturbances are also produced by powerful VLF transmitting facilities such as the High Power Auroral Stimulation (HIPAS) facility, the High frequency Active Auroral Research Program (HAARP), and also by lightning discharges. Amplitude and phase changes of VLF waveguide signals scattered from such artificially heated ionospheric patches are known to be detectable. In this study, we describe a new inversion algorithm to determine altitude profiles of electron density and collision frequency within such a localized disturbance by using the measured amplitude and phase of three different VLF signals at three separate receiving sites. For this purpose a new optimization algorithm is developed which is primarily based on the recursive usage of the three dimensional version of the Long Wave Propagation, Capability (LWPC) code used to model the subionospheric propagation and scattering of VLF signals in the earth- ionosphere waveguide in the presence of ionospheric disturbances.

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.

PubMed

Yang, Yang; Yu, Haibo; York, Darrin; Cui, Qiang; Elstner, Marcus

2007-10-25

The standard self-consistent-charge density-functional-tight-binding (SCC-DFTB) method (Phys. Rev. B 1998, 58, 7260) is derived by a second-order expansion of the density functional theory total energy expression, followed by an approximation of the charge density fluctuations by charge monopoles and an effective damped Coulomb interaction between the atomic net charges. The central assumptions behind this effective charge-charge interaction are the inverse relation of atomic size and chemical hardness and the use of a fixed chemical hardness parameter independent of the atomic charge state. While these approximations seem to be unproblematic for many covalently bound systems, they are quantitatively insufficient for hydrogen-bonding interactions and (anionic) molecules with localized net charges. Here, we present an extension of the SCC-DFTB method to incorporate third-order terms in the charge density fluctuations, leading to chemical hardness parameters that are dependent on the atomic charge state and a modification of the Coulomb scaling to improve the electrostatic treatment within the second-order terms. These modifications lead to a significant improvement in the description of hydrogen-bonding interactions and proton affinities of biologically relevant molecules.

Photonic band structures of two-dimensional magnetized plasma photonic crystals

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

Qi, L.

By using modified plane wave method, photonic band structures of the transverse electric polarization for two types of two-dimensional magnetized plasma photonic crystals are obtained, and influences of the external magnetic field, plasma density, and dielectric materials on the dispersion curves are studied, respectively. Results show that two areas of flat bands appear in the dispersion curves due to the role of external magnetic field, and the higher frequencies of the up and down flat bands are corresponding to the right-circled and left-circled cutoff frequencies, respectively. Adjusting external magnetic field and plasma density can not only control positions of themore » flat bands, but also can control the location and width of the local gap; increasing relative dielectric constant of the dielectric materials makes omni-direction gaps appear.« less

Method for solvent extraction with near-equal density solutions

DOEpatents

Birdwell, Joseph F.; Randolph, John D.; Singh, S. Paul

2001-01-01

Disclosed is a modified centrifugal contactor for separating solutions of near equal density. The modified contactor has a pressure differential establishing means that allows the application of a pressure differential across fluid in the rotor of the contactor. The pressure differential is such that it causes the boundary between solutions of near-equal density to shift, thereby facilitating separation of the phases. Also disclosed is a method of separating solutions of near-equal density.

Ion Heating During Local Helicity Injection Plasma Startup in the Pegasus ST

NASA Astrophysics Data System (ADS)

Burke, M. G.; Barr, J. L.; Bongard, M. W.; Fonck, R. J.; Hinson, E. T.; Perry, J. M.; Reusch, J. A.

2015-11-01

Plasmas in the Pegasus ST are initiated either through standard, MHD stable, inductive current drive or non-solenoidal local helicity injection (LHI) current drive with strong reconnection activity, providing a rich environment to study ion dynamics. During LHI discharges, a large amount of impurity ion heating has been observed, with the passively measured impurity Ti as high as 800 eV compared to Ti ~ 60 eV and Te ~ 175 eV during standard inductive current drive discharges. In addition, non-thermal ion velocity distributions are observed and appear to be strongest near the helicity injectors. The ion heating is hypothesized to be a result of large-scale magnetic reconnection activity, as the amount of heating scales with increasing fluctuation amplitude of the dominant, edge localized, n =1 MHD mode. An approximate temporal scaling of the heating with the amplitude of higher frequency magnetic fluctuations has also been observed, with large amounts of power spectral density present at several impurity ion cyclotron frequencies. Recent experiments have focused on investigating the impurity ion heating scaling with the ion charge to mass ratio as well as the reconnecting field strength. The ion charge to mass ratio was modified by observing different impurity charge states in similar LHI plasmas while the reconnecting field strength was modified by changing the amount of injected edge current. Work supported by US DOE grant DE-FG02-96ER54375.

Application of Navier-Stokes code PAB3D with kappa-epsilon turbulence model to attached and separated flows

NASA Technical Reports Server (NTRS)

Abdol-Hamid, Khaled S.; Lakshmanan, B.; Carlson, John R.

1995-01-01

A three-dimensional Navier-Stokes solver was used to determine how accurately computations can predict local and average skin friction coefficients for attached and separated flows for simple experimental geometries. Algebraic and transport equation closures were used to model turbulence. To simulate anisotropic turbulence, the standard two-equation turbulence model was modified by adding nonlinear terms. The effects of both grid density and the turbulence model on the computed flow fields were also investigated and compared with available experimental data for subsonic and supersonic free-stream conditions.

Ground level measurements of air conductivities under Florida thunderstorms

NASA Technical Reports Server (NTRS)

Blakeslee, Richard J.; Krider, E. P.

1992-01-01

Values of the positive and negative polar conductivities under summer thunderstorms in Florida are highly variable and exhibit a significant electrode effect, but the total conductivity usually remains close to values found in fair weather, 0.4 to 1.8 x 10 exp -14 S/m. With these values a method proposed by Krider and Musser (1982) for estimating the total conductivity from changes in the slope of the electric field recovery following a lightning discharge will be extremely sensitive to small time variations in the local Maxwell current density and must be modified to include these effects.

Modeling of 3D magnetic equilibrium effects on edge turbulence stability during RMP ELM suppression in tokamaks

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

Wilcox, R. S.; Wingen, Andreas; Cianciosa, Mark R.

Some recent experimental observations have found turbulent fluctuation structures that are non-axisymmetric in a tokamak with applied 3D fields. Here, two fluid resistive effects are shown to produce changes relevant to turbulent transport in the modeled 3D magnetohydrodynamic (MHD) equilibrium of tokamak pedestals with these 3D fields applied. Ideal MHD models are insufficient to reproduce the relevant effects. By calculating the ideal 3D equilibrium using the VMEC code, the geometric shaping parameters that determine linear turbulence stability, including the normal curvature and local magnetic shear, are shown to be only weakly modified by applied 3D fields in the DIII-D tokamak.more » These ideal MHD effects are therefore not sufficient to explain the observed changes to fluctuations and transport. Using the M3D-C1 code to model the 3D equilibrium, density is shown to be redistributed on flux surfaces in the pedestal when resistive two fluid effects are included, while islands are screened by rotation in this region. Furthermore, the redistribution of density results in density and pressure gradient scale lengths that vary within pedestal flux surfaces between different helically localized flux tubes. This would produce different drive terms for trapped electron mode and kinetic ballooning mode turbulence, the latter of which is expected to be the limiting factor for pedestal pressure gradients in DIII-D.« less

Modeling of 3D magnetic equilibrium effects on edge turbulence stability during RMP ELM suppression in tokamaks

DOE PAGES

Wilcox, R. S.; Wingen, Andreas; Cianciosa, Mark R.; ...

2017-07-28

Some recent experimental observations have found turbulent fluctuation structures that are non-axisymmetric in a tokamak with applied 3D fields. Here, two fluid resistive effects are shown to produce changes relevant to turbulent transport in the modeled 3D magnetohydrodynamic (MHD) equilibrium of tokamak pedestals with these 3D fields applied. Ideal MHD models are insufficient to reproduce the relevant effects. By calculating the ideal 3D equilibrium using the VMEC code, the geometric shaping parameters that determine linear turbulence stability, including the normal curvature and local magnetic shear, are shown to be only weakly modified by applied 3D fields in the DIII-D tokamak.more » These ideal MHD effects are therefore not sufficient to explain the observed changes to fluctuations and transport. Using the M3D-C1 code to model the 3D equilibrium, density is shown to be redistributed on flux surfaces in the pedestal when resistive two fluid effects are included, while islands are screened by rotation in this region. Furthermore, the redistribution of density results in density and pressure gradient scale lengths that vary within pedestal flux surfaces between different helically localized flux tubes. This would produce different drive terms for trapped electron mode and kinetic ballooning mode turbulence, the latter of which is expected to be the limiting factor for pedestal pressure gradients in DIII-D.« less

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.

77 FR 28415 - Self-Regulatory Organizations; The NASDAQ Stock Market LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-14

... Proposed Rule Change To Modify the NASDAQ Co-Location Super High Density Cabinet Monthly Fee May 8, 2012...- density cabinet monthly fee. The Exchange will implement the proposed change on May 1, 2012. The text of... The Exchange is modifying Rule 7034(a) by reducing its co-location super high-density cabinet on-going...

Modified Einstein and Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Bulyzhenkov, I. É.

2018-05-01

The appearance of inertial rest mass-energy is associated with the kinematic slowing-down of time and with the vortex state of the elementary massive space with zero integral of its kinetic and potential energies. An analog of the Einstein equation is found for moving densities of a non-empty metric space in the concept of the Einstein-Infeld material field. The vector consequences of this tensor equation for a metric medium of overlapping elementary carriers of continuous mass-energies allow us to modify the Navier-Stokes equation under inertial motion of the matter of the nonlocal field in the nonrelativistic limit. The nonlocality of massenergy generates kinematic accelerations of feedback to Newtonian acceleration, which impedes asymptotic divergence of energy fluxes. Stabilization of inertial media by dynamic Bernoulli pressure corresponds to nonlocal self-organization of Einstein-Infeld non-empty space and invalidates Newtonian localization of masses in empty space.

Assessment of band gaps for alkaline-earth chalcogenides using improved Tran Blaha-modified Becke Johnson potential

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Kunduru, Lavanya; Roshan, S. C. Rakesh; Sainath, M.

2018-04-01

Assessment of band gaps for nine alkaline-earth chalcogenides namely MX (M = Ca, Sr, Ba and X = S, Se Te) compounds are reported using Tran Blaha-modified Becke Johnson (TB-mBJ) potential and its new parameterization. From the computed electronic band structures at the equilibrium lattice constants, these materials are found to be indirect band gap semiconductors at ambient conditions. The calculated band gaps are improved using TB-mBJ and its new parameterization when compared to local density approximation (LDA) and Becke Johnson potentials. We also observe that TB-mBJ new parameterization for semiconductors below 7 eV reproduces the experimental trends very well for the small band gap semiconducting alkaline-earth chalcogenides. The calculated band profiles look similar for MX compounds (electronic band structures are provided for BaS for representation purpose) using LDA and new parameterization of TB-mBJ potentials.

Modified Einstein and Navier–Stokes Equations

NASA Astrophysics Data System (ADS)

Bulyzhenkov, I. É.

2018-05-01

The appearance of inertial rest mass-energy is associated with the kinematic slowing-down of time and with the vortex state of the elementary massive space with zero integral of its kinetic and potential energies. An analog of the Einstein equation is found for moving densities of a non-empty metric space in the concept of the Einstein-Infeld material field. The vector consequences of this tensor equation for a metric medium of overlapping elementary carriers of continuous mass-energies allow us to modify the Navier-Stokes equation under inertial motion of the matter of the nonlocal field in the nonrelativistic limit. The nonlocality of massenergy generates kinematic accelerations of feedback to Newtonian acceleration, which impedes asymptotic divergence of energy fluxes. Stabilization of inertial media by dynamic Bernoulli pressure corresponds to nonlocal self-organization of Einstein-Infeld non-empty space and invalidates Newtonian localization of masses in empty space.

Shear-mediated contributions to the effective properties of soft acoustic metamaterials including negative index

PubMed Central

Forrester, Derek Michael; Pinfield, Valerie J.

2015-01-01

Here we show that, for sub-wavelength particles in a fluid, viscous losses due to shear waves and their influence on neighbouring particles significantly modify the effective acoustic properties, and thereby the conditions at which negative acoustic refraction occurs. Building upon earlier single particle scattering work, we adopt a multiple scattering approach to derive the effective properties (density, bulk modulus, wavenumber). We show,through theoretical prediction, the implications for the design of “soft” (ultrasonic) metamaterials based on locally-resonant sub-wavelength porous rubber particles, through selection of particle size and concentration, and demonstrate tunability of the negative speed zones by modifying the viscosity of the suspending medium. For these lossy materials with complex effective properties, we confirm the use of phase angles to define the backward propagation condition in preference to “single-” and “double-negative” designations. PMID:26686414

Global plasma oscillations in electron internal transport barriers in TCV

NASA Astrophysics Data System (ADS)

Udintsev, V. S.; Sauter, O.; Asp, E.; Fable, E.; Goodman, T. P.; Turri, G.; Graves, J. P.; Scarabosio, A.; Zhuang, G.; Zucca, C.; TCV Team

2008-12-01

In the Tokamak à Configuration Variable (TCV) (Hofmann F et al1994 Plasma Phys. Control. Fusion 36 B277), global plasma oscillations have been discovered in fully non-inductively driven plasmas featuring electron internal transport barriers (ITB) with strong ECRH/ECCD. These oscillations are linked to the destabilization and stabilization of MHD modes near the foot of the ITB and can lead to large oscillations of the total plasma current and line-averaged density, among others. They are intrinsically related to the fact that ITBs have large pressure gradients in a region of low magnetic shear. Therefore, the ideal MHD limit is relatively low and infernal modes can be unstable. Depending on the proximity to the ideal limit, small crashes or resistive modes can appear which affect the time evolution of the discharge. Being near marginal stability, the modes can self-stabilize due to the modification of the pressure gradient and local q-profile. The plasma recovers good confinement, reverses shear and the ITB builds up, until a new MHD mode is destabilized. TCV results show that this cycling behaviour can be controlled by modifying the current density or the pressure profiles, either with Ohmic current density perturbation or by modifying the ECH/ECCD power. It is demonstrated that many observations such as q >= 2 sawteeth, beta collapses, minor disruptions and oscillation regimes in ITBs can be assigned to the same physics origin: the proximity to the infernal mode stability limit.

Weighted density fields as improved probes of modified gravity models

NASA Astrophysics Data System (ADS)

Llinares, Claudio; McCullagh, Nuala

2017-11-01

When it comes to searches for extensions to general relativity, large efforts are being dedicated to accurate predictions for the power spectrum of density perturbations. While this observable is known to be sensitive to the gravitational theory, its efficiency as a diagnostic for gravity is significantly reduced when Solar system constraints are strictly adhered to. We show that this problem can be overcome by studying weighted density fields. We propose a transformation of the density field for which the impact of modified gravity on the power spectrum can be increased by more than a factor of three. The signal is not only amplified, but the modified gravity features are shifted to larger scales that are less affected by baryonic physics. Furthermore, the overall signal-to-noise ratio increases, which in principle makes identifying signatures of modified gravity with future galaxy surveys more feasible. While our analysis is focused on modified gravity, the technique can be applied to other problems in cosmology, such as the detection of neutrinos, the effects of baryons or baryon acoustic oscillations.

Automated lidar-derived canopy height estimates for the Upper Mississippi River System

USGS Publications Warehouse

Hlavacek, Enrika

2015-01-01

Land cover/land use (LCU) classifications serve as important decision support products for researchers and land managers. The LCU classifications produced by the U.S. Geological Survey’s Upper Midwest Environmental Sciences Center (UMESC) include canopy height estimates that are assigned through manual aerial photography interpretation techniques. In an effort to improve upon these techniques, this project investigated the use of high-density lidar data for the Upper Mississippi River System to determine canopy height. An ArcGIS tool was developed to automatically derive height modifier information based on the extent of land cover features for forest classes. The measurement of canopy height included a calculation of the average height from lidar point cloud data as well as the inclusion of a local maximum filter to identify individual tree canopies. Results were compared to original manually interpreted height modifiers and to field survey data from U.S. Forest Service Forest Inventory and Analysis plots. This project demonstrated the effectiveness of utilizing lidar data to more efficiently assign height modifier attributes to LCU classifications produced by the UMESC.

A localized surface plasmon resonance (LSPR) immunosensor for CRP detection using 4-chloro-1-naphtol (4-CN) precipitation

NASA Astrophysics Data System (ADS)

Ha, Su-Ji; Park, Jin-Ho; Byun, Ju-Young; Ahn, Young-Deok; Kim, Min-Gon

2017-07-01

In this study, C-reactive protein (CRP) was detected by monitoring of LSPR shift promoted by precipitation of 4-chloro-1-naphthol (4-CN). The precipitation occurred by horseradish peroxide (HRP) catalyst which is modified at CRP-detection antibody utilized in sandwich enzyme-linked immunosorbent assay (ELISA) on gold nano bipyramid (GNBP) substrate. Due to 4-CN precipitates which are located nearby the surface of GNBP, local refractive index (RI) and molecular density were greatly increased. This phenomenon eventually induced strong spectral red-shift of absorption band of GNBP. An excellent linear relationship (R2=0.9895) between the LSPR shift and CRP concentration was obtained in the range from 100 pg/mL to 100 ng/mL and limit of detection (LOD) was reached to 87 pg/mL.

Modeling Ignition of HMX with the Gibbs Formulation

NASA Astrophysics Data System (ADS)

Lee, Kibaek; Stewart, D. Scott

2017-06-01

We present a HMX model with the Gibbs formulation in which stress tensor and temperature are assumed to be in local equilibrium, but phase/chemical changes are not assumed to be in equilibrium. We assume multi-components for HMX including beta- and delta-phase, liquid, and gas phase of HMX and its gas products. Isotropic small strain solid model, modified Fried Howard liquid EOS, and ideal gas EOS are used for its relevant component. Phase/chemical changes are characterized as reactions and are in individual reaction rate. Maxwell-Stefan model is used for diffusion. Excited gas products in the local domain lead unreacted HMX solid to the ignition event. Density of the mixture, stress, strain, displacement, mass fractions, and temperature are considered in 1D domain with time histories. Office of Naval Research and Air Force Office of Scientific Research.

Surface-modified Ba(Zr0.3Ti0.7)O3 nanofibers by polyvinylpyrrolidone filler for poly(vinylidene fluoride) composites with enhanced dielectric constant and energy storage density.

PubMed

Liu, Shaohui; Xue, Shuangxi; Xiu, Shaomei; Shen, Bo; Zhai, Jiwei

2016-05-17

Ferroelectric-relaxor behavior of Ba(Zr0.3Ti0.7)O3 nanofibers (BZT NF) with a large aspect ratio were prepared via electrospinning and surface modified by PVP as dielectric fillers. The nanocomposite flexible films based on surface modified BZT NF and polyvinylidene fluoride (PVDF) were fabricated via a solution casting. The results show that the surface-modified BZT NF fillers are highly dispersed and well integrated in the PVDF nanocomposites. The nanocomposites exhibit enhanced dielectric constant and reduced loss tangents at a low volume fraction of surface-modified BZT NF. The polymer nanocomposites maintain a relatively high breakdown strength, which is favorable for enhancing energy storage density in the nanocomposites. The nanocomposite containing of 2.5 vol. % of PVP modified BZT NF exhibits energy density as high as 6.3 J/cm(3) at 3800 kV/cm, which is more than doubled that of the pure PVDF of 2.8 J/cm(3) at 4000 kV/cm. Such significant enhancement could be attributed to the combined effects of the surface modification and large aspect ratio of the BZT NF. This work may provide a route for using the surface modified ferroelectric-relaxor behavior of ceramic nanofibers to enhance the dielectric energy density in ceramic-polymer nanocomposites.

Granular flow through an aperture: influence of the packing fraction.

PubMed

Aguirre, M A; De Schant, R; Géminard, J-C

2014-07-01

For the last 50 years, the flow of a granular material through an aperture has been intensely studied in gravity-driven vertical systems (e.g., silos and hoppers). Nevertheless, in many industrial applications, grains are horizontally transported at constant velocity, lying on conveyor belts or floating on the surface of flowing liquids. Unlike fluid flows, that are controlled by the pressure, granular flow is not sensitive to the local pressure but rather to the local velocity of the grains at the outlet. We can also expect the flow rate to depend on the local density of the grains. Indeed, vertical systems are packed in dense configurations by gravity, but, in contrast, in horizontal systems the density can take a large range of values, potentially very small, which may significantly alter the flow rate. In the present article, we study, for different initial packing fractions, the discharge through an orifice of monodisperse grains driven at constant velocity by a horizontal conveyor belt. We report how, during the discharge, the packing fraction is modified by the presence of the outlet, and we analyze how changes in the packing fraction induce variations in the flow rate. We observe that variations of packing fraction do not affect the velocity of the grains at the outlet, and, therefore, we establish that flow-rate variations are directly related to changes in the packing fraction.

Granular flow through an aperture: Influence of the packing fraction

NASA Astrophysics Data System (ADS)

Aguirre, M. A.; De Schant, R.; Géminard, J.-C.

2014-07-01

For the last 50 years, the flow of a granular material through an aperture has been intensely studied in gravity-driven vertical systems (e.g., silos and hoppers). Nevertheless, in many industrial applications, grains are horizontally transported at constant velocity, lying on conveyor belts or floating on the surface of flowing liquids. Unlike fluid flows, that are controlled by the pressure, granular flow is not sensitive to the local pressure but rather to the local velocity of the grains at the outlet. We can also expect the flow rate to depend on the local density of the grains. Indeed, vertical systems are packed in dense configurations by gravity, but, in contrast, in horizontal systems the density can take a large range of values, potentially very small, which may significantly alter the flow rate. In the present article, we study, for different initial packing fractions, the discharge through an orifice of monodisperse grains driven at constant velocity by a horizontal conveyor belt. We report how, during the discharge, the packing fraction is modified by the presence of the outlet, and we analyze how changes in the packing fraction induce variations in the flow rate. We observe that variations of packing fraction do not affect the velocity of the grains at the outlet, and, therefore, we establish that flow-rate variations are directly related to changes in the packing fraction.

Band gap characterization of ternary BBi1-xNx (0≤x≤1) alloys using modified Becke-Johnson (mBJ) potential

NASA Astrophysics Data System (ADS)

Yalcin, Battal G.

2015-04-01

The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha have attracted a lot of interest recently because of the surprisingly accurate band gaps they can deliver for many semiconductors and insulators (e.g., sp semiconductors, noble-gas solids, and transition-metal oxides). The structural and electronic properties of ternary alloys BBi1-xNx (0≤x≤1) in zinc-blende phase have been reported in this study. The results of the studied binary compounds (BN and BBi) and ternary alloys BBi1-xNx structures are presented by means of density functional theory. The exchange and correlation effects are taken into account by using the generalized gradient approximation (GGA) functional of Wu and Cohen (WC) which is an improved form of the most popular Perdew-Burke-Ernzerhof (PBE). For electronic properties the modified Becke-Johnson (mBJ) potential, which is more accurate than standard semi-local LDA and PBE calculations, has been chosen. Geometric optimization has been implemented before the volume optimization calculations for all the studied alloys structure. The obtained equilibrium lattice constants of the studied binary compounds are in coincidence with experimental works. And, the variation of the lattice parameter of ternary alloys BBi1-xNx almost perfectly matches with Vegard's law. The spin-orbit interaction (SOI) has been also considered for structural and electronic calculations and the results are compared to those of non-SOI calculations.

Changes in Bottom Water Physical Properties Above the Mid-Atlantic Ridge Flank in the Brazil Basin

NASA Astrophysics Data System (ADS)

Zhao, Jian; Thurnherr, Andreas M.

2018-01-01

Warming of abyssal waters in recent decades has been widely documented around the global ocean. Here repeat hydrographic data collected in 1997 and 2014 near a deep fracture zone canyon in the eastern Brazil Basin are used to quantify the long-term change. Significant changes are found in the Antarctic Bottom Water (AABW) within the canyon. The AABW in 2014 was warmer (0.08 ± 0.06°C), saltier (0.01 ± 0.005), and less dense (0.005 ± 0.004 kg m-3) than in 1997. In contrast, the change in the North Atlantic Deep Water has complicated spatial structure and is almost indistinguishable from zero at 95% confidence. The resulting divergence in vertical displacement of the isopycnals modifies the local density stratification. At its peak, the local squared buoyancy frequency (N2) near the canyon is reduced by about 20% from 1997 to 2014. Similar reduction is found in the basinwide averaged profiles over the Mid-Atlantic Ridge flank along 25°W in years 1989, 2005, and 2014. The observed changes in density stratification have important implications for internal tide generation and dissipation.

Time-resolved cathodoluminescence microscopy with sub-nanosecond beam blanking for direct evaluation of the local density of states.

PubMed

Moerland, Robert J; Weppelman, I Gerward C; Garming, Mathijs W H; Kruit, Pieter; Hoogenboom, Jacob P

2016-10-17

We show cathodoluminescence-based time-resolved electron beam spectroscopy in order to directly probe the spontaneous emission decay rate that is modified by the local density of states in a nanoscale environment. In contrast to dedicated laser-triggered electron-microscopy setups, we use commercial hardware in a standard SEM, which allows us to easily switch from pulsed to continuous operation of the SEM. Electron pulses of 80-90 ps duration are generated by conjugate blanking of a high-brightness electron beam, which allows probing emitters within a large range of decay rates. Moreover, we simultaneously attain a resolution better than λ/10, which ensures details at deep-subwavelength scales can be retrieved. As a proof-of-principle, we employ the pulsed electron beam to spatially measure excited-state lifetime modifications in a phosphor material across the edge of an aluminum half-plane, coated on top of the phosphor. The measured emission dynamics can be directly related to the structure of the sample by recording photon arrival histograms together with the secondary-electron signal. Our results show that time-resolved electron cathodoluminescence spectroscopy is a powerful tool of choice for nanophotonics, within reach of a large audience.

Saturn Ring Rain: New Observations and Estimates of Water Influx

NASA Astrophysics Data System (ADS)

Moore, L.; O'Donoghue, J.; Mueller-Wodarg, I.; Galand, M.; Mendillo, M.

2014-04-01

We estimate the maximum rates of water influx from Saturn's rings based on ionospheric model reproductions of derived H3+ column densities. On 17 April 2011 over two hours of near-infrared spectral data were obtained of Saturn using the Near InfraRed Spectrograph (NIRSPEC) instrument on the 10-m Keck II telescope. Two bright H3+ rotationalvibrational emission lines were visible nearly from pole to pole, allowing low-latitude ionospheric emissions to be studied for the first time, and revealing significant latitudinal structure, with local extrema in one hemisphere being mirrored at magnetically conjugate latitudes in the opposite hemisphere. In addition, those minima and maxima mapped to latitudes of increased or decreased density, respectively, in Saturn's rings, implying a direct ringatmosphere connection in which charged water group particles from the rings are guided by magnetic field lines as they "rain" down upon the atmosphere. Water products act to quench the local ionosphere, and therefore modify the H3+ densities and their observed emissions. Using the Saturn Thermosphere Ionosphere Model (STIM), a 3-D model of Saturn's upper atmosphere, we derive the maximum rates of water influx required from the rings in order to reproduce the H3+ column densities observed on 17 April 2011. We estimate the globally averaged maximum ringderived water influx to be (1.6-12)x105 cm-2 sec-1, which represents a maximum total global influx of water from Saturn's rings to its atmosphere of (1.0-6.8)x1026 sec-1. We will also present the initial findings of Keck ring rain observing campaigns from April 2013 and May 2014.

Saturn’s Ring Rain: Initial Estimates of Ring Mass Loss Rates

NASA Astrophysics Data System (ADS)

Moore, Luke; O'Donoghue, J.; Mueller-Wodarg, I.; Mendillo, M.

2013-10-01

We estimate rates of mass loss from Saturn’s rings based on ionospheric model reproductions of derived H3+ column densities. On 17 April 2011 over two hours of near-infrared spectral data were obtained of Saturn using the Near InfraRed Spectrograph (NIRSPEC) instrument on the 10-m Keck II telescope. The intensity of two bright H3+ rotational-vibrational emission lines was visible from nearly pole to pole, allowing low-latitude ionospheric emissions to be studied for the first time, and revealing significant latitudinal structure, with local extrema in one hemisphere being mirrored at magnetically conjugate latitudes in the opposite hemisphere. Even more striking, those minima and maxima mapped to latitudes of increased or increased density in Saturn’s rings, implying a direct ring-atmosphere connection in which charged water group particles from the rings are guided by magnetic field lines as they “rain” down upon the atmosphere. Water products act to quench the local ionosphere, and therefore modify the observed H3+ densities. Using the Saturn Thermosphere Ionosphere Model (STIM), a 3-D model of Saturn’s upper atmosphere, we derive the rates of water influx required from the rings in order to reproduce the observed H3+ column densities. As a unique pair of conjugate latitudes map to a specific radial distance in the ring plane, the derived water influxes can equivalently be described as rates of ring mass erosion as a function of radial distance in the ring plane, and therefore also allow for an improved estimate of the lifetime of Saturn’s rings.

Progress towards a more predictive model for hohlraum radiation drive and symmetry

NASA Astrophysics Data System (ADS)

Jones, O. S.; Suter, L. J.; Scott, H. A.; Barrios, M. A.; Farmer, W. A.; Hansen, S. B.; Liedahl, D. A.; Mauche, C. W.; Moore, A. S.; Rosen, M. D.; Salmonson, J. D.; Strozzi, D. J.; Thomas, C. A.; Turnbull, D. P.

2017-05-01

For several years, we have been calculating the radiation drive in laser-heated gold hohlraums using flux-limited heat transport with a limiter of 0.15, tabulated values of local thermodynamic equilibrium gold opacity, and an approximate model for not in a local thermodynamic equilibrium (NLTE) gold emissivity (DCA_2010). This model has been successful in predicting the radiation drive in vacuum hohlraums, but for gas-filled hohlraums used to drive capsule implosions, the model consistently predicts too much drive and capsule bang times earlier than measured. In this work, we introduce a new model that brings the calculated bang time into better agreement with the measured bang time. The new model employs (1) a numerical grid that is fully converged in space, energy, and time, (2) a modified approximate NLTE model that includes more physics and is in better agreement with more detailed offline emissivity models, and (3) a reduced flux limiter value of 0.03. We applied this model to gas-filled hohlraum experiments using high density carbon and plastic ablator capsules that had hohlraum He fill gas densities ranging from 0.06 to 1.6 mg/cc and hohlraum diameters of 5.75 or 6.72 mm. The new model predicts bang times to within ±100 ps for most experiments with low to intermediate fill densities (up to 0.85 mg/cc). This model predicts higher temperatures in the plasma than the old model and also predicts that at higher gas fill densities, a significant amount of inner beam laser energy escapes the hohlraum through the opposite laser entrance hole.

Cohesive Relations for Surface Atoms in the Iron-Technetium Binary System

DOE PAGES

Taylor, Christopher D.

2011-01-01

Iron-technetium alloys are of relevance to the development of waste forms for disposition of radioactive technetium-99 obtained from spent nuclear fuel. Corrosion of candidate waste forms is a function of the local cohesive energy () of surface atoms. A theoretical model for calculating is developed. Density functional theory was used to construct a modified embedded atom (MEAM) potential for iron-technetium. Materials properties determined for the iron-technetium system were in good agreement with the literature. To explore the relationship between local structure and corrosion, MEAM simulations were performed on representative iron-technetium alloys and intermetallics. Technetium-rich phases have lower , suggesting thatmore » these phases will be more noble than iron-rich ones. Quantitative estimates of based on numbers of nearest neighbors alone can lead to errors up to 0.5 eV. Consequently, atomistic corrosion simulations for alloy systems should utilize physics-based models that consider not only neighbor counts, but also local compositions and atomic arrangements.« less

A Local Approximation of Fundamental Measure Theory Incorporated into Three Dimensional Poisson-Nernst-Planck Equations to Account for Hard Sphere Repulsion Among Ions

NASA Astrophysics Data System (ADS)

Qiao, Yu; Liu, Xuejiao; Chen, Minxin; Lu, Benzhuo

2016-04-01

The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a local approximation of FMT is derived, which forms a local hard sphere PNP (LHSPNP) model. In the derivation, the excess chemical potential from hard sphere repulsion is obtained with the FMT and has six integration components. For the integrands and weighted densities in each component, Taylor expansions are performed and the lowest order approximations are taken, which result in the final local hard sphere (LHS) excess chemical potential with four components. By plugging the LHS excess chemical potential into the ionic flux expression in the Nernst-Planck equation, the three dimensional LHSPNP is obtained. It is interestingly found that the essential part of free energy term of the previous size modified model (Borukhov et al. in Phys Rev Lett 79:435-438, 1997; Kilic et al. in Phys Rev E 75:021502, 2007; Lu and Zhou in Biophys J 100:2475-2485, 2011; Liu and Eisenberg in J Chem Phys 141:22D532, 2014) has a very similar form to one term of the LHS model, but LHSPNP has more additional terms accounting for size effects. Equation of state for one component homogeneous fluid is studied for the local hard sphere approximation of FMT and is proved to be exact for the first two virial coefficients, while the previous size modified model only presents the first virial coefficient accurately. To investigate the effects of LHS model and the competitions among different counterion species, numerical experiments are performed for the traditional PNP model, the LHSPNP model, the previous size modified PNP (SMPNP) model and the Monte Carlo simulation. It's observed that in steady state the LHSPNP results are quite different from the PNP results, but are close to the SMPNP results under a wide range of boundary conditions. Besides, in both LHSPNP and SMPNP models the stratification of one counterion species can be observed under certain bulk concentrations.

FUSE spectra of Lyman series emissions from the interplanetary medium

NASA Astrophysics Data System (ADS)

Clarke, John

Neutral atoms from the local ISM flow into the solar system producing diffuse emissions through resonant scattering of solar emissions. This wind contains the velocity distribution of the local ISM, plus modifications by solar gravity and radiation pressure near the Sun. In addition, the H atom motions are modified by charge exchange collisions with fast protons in the heliospheric interface region, while He atoms are little affected by charge exchange. Recent observations of the He and H flows in the solar system suggest that the He velocity of 26 km s-1 is that of the local ISM cloud, while the lower H velocity of 18-21 km s-1 and greatly increased velocity dispersion in the flow direction are due to an interface modification of the H flow. Remote observations of the H flow thereby provide a method to remotely study the heliospheric interface. The H flow has been studied from H Lyα line profiles at high spectral resolution observed by Copernicus, IUE, and HST, using the Earth orbital motion to Doppler shift the ISM from the geocoronal emission. One serious ambiguity in the interpretation of these data results from the optically thick Lyα emission, leading to uncertainties in derived values of the H density. Using FUSE to observe the brightness and line profile of the optically thin H Lyβ line, close in time to SOHO observations of the Lyα emission, we can determine accurately the optical depth and density n(H) along lines of sight upwind, downwind, and cross-flow. Comparing n(H) with the heliospheric helium density, and with the interstellar cloud HI/HeI ratio measured recently by the EUVE, will give the fraction of H atoms removed by charge exchange at the entrance to the heliosphere, and then the Local Cloud (or ambient ISM) electron density which governs the size of the heliosphere. We request FUSE sky aperture spectra in the two narrow science apertures obtained during other pointed observations, through cooperation in scheduling pointed observations in the correct look directions at the proper times of year.

Plasmonically enhanced electromotive force of narrow bandgap PbS QD-based photovoltaics.

PubMed

Li, Xiaowei; McNaughter, Paul D; O'Brien, Paul; Minamimoto, Hiro; Murakoshi, Kei

2018-05-30

Electromotive force of photovoltaics is a key to define the output power density of photovoltaics. Multiple exciton generation (MEG) exhibited by semiconductor quantum dots (QDs) has great potential to enhance photovoltaic performance owing to the ability to generate more than one electron-hole pairs when absorbing a single photon. However, even in MEG-based photovoltaics, limitation of modifying the electromotive force exists due to the intrinsic electrochemical potential of the conduction band-edges of QDs. Here we report a pronouncedly improved photovoltaic performance by constructing a PbS QD-sensitized electrode that comprises plasmon-active Au nanoparticles embedded in a titanium dioxide thin film. Significant enhancement on electromotive force is characterized by the onset potential of photocurrent generation using MEG-effective PbS QDs with a narrow bandgap energy (Eg = 0.9 eV). By coupling with localized surface plasmon resonance (LSPR), such QDs exhibit improved photoresponses and the highest output power density over the other QDs with larger bandgap energies (Eg = 1.1 and 1.7 eV) under visible light irradiation. The wavelength-dependent onset potential and the output power density suggest effective electron injection owing to the enhanced density of electrons excited by energy overlapping between MEG and LSPR.

Assessing the Capabilities and Limitations of Physics-Based Models in Capturing the Ionosphere and Thermosphere Storm-Time Response

NASA Astrophysics Data System (ADS)

Fedrizzi, M.; Fuller-Rowell, T. J.; Maruyama, N.; Fang, T. W.; Codrescu, M.

2016-12-01

The Sun can directly impact the Earth's environment during solar storms when the interaction between their magnetic fields can severely modify the quiet-time electric fields and current patterns in the ionosphere, which in turn affect neutral temperature, density, winds and composition, and plasma density. The nature of the various solar wind features and their interaction with the upper atmosphere is likely to channel the response into different pathways. Depending on whether the forcing is impulsive or gradual, of long or short durations, intense or moderate, the partitioning of the energy will be different. For instance, a sudden onset of energy deposition is likely to generate a more intense wave field at the expense of the energy being partitioned into local heating, thermal expansion, and composition change. The net electrodynamic and ionospheric response is likely to be significantly different in the two cases. As the ionosphere and thermosphere constituents are controlled by gravity, diffusion, chemical reactions, and bulk transport, it is essential to understand how these processes determine global responses in O and N2 after heating occurs at high latitudes. Since these disturbances are superimposed on a solar EUV-driven circulation system that is mainly ordered in a geographic coordinate frame that varies with local time and season, the interactions can be complex, and ionosphere-thermosphere responses are very different depending on prevailing conditions. The relative abundances of O and N2 are fundamental to understanding local plasma densities and total mass densities, both of which are key parameters underlying space weather forecast needs. In this study, the Coupled model of the Thermosphere, Ionosphere, Plasmasphere and electrodynamics (CTIPe) and the recently developed Ionosphere-Plasmasphere-Electrodynamics (IPE) models are used to quantitatively assess how well the models reproduce the structure of the O/N2 changes and the negative phase observed during geomagnetic storm events. Various datasets from ground and space are used to validate the model results.

Collective Motion in Behaviorally Heterogeneous Systems

NASA Astrophysics Data System (ADS)

Copenhagen, Katherine

Collective motion is a widespread phenomenon in nature where individuals actively propel themselves, gather together and move as a group. Some examples of collective motion are bird flocks, fish schools, bacteria swarms, cell clusters, and crowds of people. Many models seek to understand the effects of activity in collective systems including things such as environmental disorder, density, and interaction details primarily at infinite size limits and with uniform populations. In this dissertation I investigate the effects of finite sizes and behavioral heterogeneity as it exists in nature. Behavioral heterogeneity can originate from several different sources. Mixed populations of individuals can have inherently different behaviors such as mutant bacteria, injured fish, or agents that prefer individualistic behavior over coordinated motion. Alternatively, agents may modify their own behavior based on some local environmental dependency, such as local substrate, or density. In cases such as mutant cheaters in bacteria or malfunctioning drones in swarms, mixed populations of behaviorally heterogeneous agents can be modelled as arising in the form of aligning and non-aligning agents. When this kind of heterogeneity is introduced, there is a critical carrying capacity of non-aligners above which the system is unable to form a cohesive ordered group. However, if the cohesion of the group is relaxed to allow for fracture, the system will actively sort out non-aligning agents the system will exist at a critical non-aligner fraction. A similar heterogeneity could result in a mixture of high and low noise individuals. In this case there is also a critical carry capacity beyond which the system is unable to reach an ordered state, however the nature of this transition depends on the model details. Agents which are part of an ordered collective may vary their behavior as the group changes environments such as a flock of birds flying into a cloud. Using a unique model of a flock where the group behaves as a rigid disk reveals interesting behaviors as the system crosses a boundary between interfaces. The collective rotates and reorients or becomes stuck on the boundary as it crosses. I also investigate the effects of variable behavior depending on local density, and find that a frustration driven transient rotational phase arises in clusters where agents with low local density move faster than those with high local density as in cell clusters. All together I have shown that behavioral heterogeneity in collective motion can lead to unique phases and behaviors that are not seen in their homogeneous counterparts.

Modification of ordinary-mode reflectometry system to detect lower-hybrid waves in Alcator C-Mod

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

Baek, S. G.; Shiraiwa, S.; Parker, R. R.

2012-10-15

Backscattering experiments to detect lower-hybrid (LH) waves have been performed in Alcator C-Mod, using the two modified channels (60 GHz and 75 GHz) of an ordinary-mode reflectometry system with newly developed spectral recorders that can continuously monitor spectral power at a target frequency. The change in the baseline of the spectral recorder during the LH wave injection is highly correlated to the strength of the X-mode non-thermal electron cyclotron emission. In high density plasmas where an anomalous drop in the lower hybrid current drive efficiency is observed, the observed backscattered signals are expected to be generated near the last closedmore » flux surface, demonstrating the presence of LH waves within the plasma. This experimental technique can be useful in identifying spatially localized LH electric fields in the periphery of high-density plasmas.« less

Ab-initio investigation of Rb substitution in KTP single crystal

NASA Astrophysics Data System (ADS)

Ghoohestani, Marzieh; Arab, Ali; Hashemifar, S. Javad; Sadeghi, Hossein

2018-01-01

The effects of rubidium doping on the structural, electronic, and optical properties of KTiOPO4 (KTP) are investigated in the framework of density functional theory. The equilibrium structural parameters of KTP and RbTiOPO4 (RTP) are calculated within the local density and Perdew-Burke-Ernzerhof (PBE), Wu-Cohen, and PBEsol formulation of generalized gradient approximations. We discuss that PBEsol predicts better equilibrium parameters for the KTP alloy. In addition, the variation of lattice constants and Ti-O-Ti bond angles are evaluated as a function of rubidium concentration. The modern modified Becke-Johnson functional is applied for more accurate band gap determination in the pure and alloyed KTP/RTP compounds. The phenomenological pseudoinversion parameter is calculated for a qualitative understanding of the effect of impurity on a non-linear optical response of KTP. We also analyze the behavior of the dielectric function, dispersive refractive indices, and birefringence of KTP/RTP alloys.

Monopole excitations of a harmonically trapped one-dimensional Bose gas from the ideal gas to the Tonks-Girardeau regime.

PubMed

Choi, S; Dunjko, V; Zhang, Z D; Olshanii, M

2015-09-11

Using a time-dependent modified nonlinear Schrödinger equation (MNLSE)-where the conventional chemical potential proportional to the density is replaced by the one inferred from Lieb-Liniger's exact solution-we study frequencies of the collective monopole excitations of a one-dimensional Bose gas. We find that our method accurately reproduces the results of a recent experimental study [E. Haller et al., Science 325, 1224 (2009)] in the full spectrum of interaction regimes from the ideal gas, through the mean-field regime, through the mean-field Thomas-Fermi regime, all the way to the Tonks-Giradeau gas. While the former two are accessible by the standard time-dependent NLSE and inaccessible by the time-dependent local density approximation, the situation reverses in the latter case. However, the MNLSE is shown to treat all these regimes within a single numerical method.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; Govind, Niranjan; Yang, Chao

2017-12-01

We present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.

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.

Epidemiologic Studies of Isoflavones & Mammographic Density

PubMed Central

Maskarinec, Gertraud; Verheus, Martijn; Tice, Jeffrey A.

2010-01-01

Isoflavones, phytoestrogens in soy beans with estrogen-like properties, have been examined for their cancer protective effects. Mammographic density is a strong predictor of breast cancer. This review summarizes studies that have examined the association between isoflavones and breast density. Observational investigations in Hawaii and Singapore suggest slightly lower breast density among women of Asian descent with regular soy intake, but two larger studies from Japan and Singapore did not observe a protective effect. The findings from seven randomized trials with primarily Caucasian women indicate that soy or isoflavones do not modify mammographic density. Soy foods and isoflavone supplements within a nutritional range do not appear to modify breast cancer risk as assessed by mammographic density. PMID:22253990

Acene-modified triphenylamine dyes for dye-sensitized solar cells: a computational study.

PubMed

Fan, Wenjie; Tan, Dazhi; Deng, Wei-Qiao

2012-06-04

A series of metal-free acene-modified triphenylamine dyes (benzene to pentacene, denoted as TPA-AC1 to TPA-AC5) are investigated as organic sensitizers for application in dye-sensitized solar cells (DSSCs). A combination of density functional theory (DFT), density functional tight-binding (DFTB), and time-dependent DFT (TDDFT) approaches is employed. The effects of acene units on the spectra and electrochemical properties of the acene-modified TPA organic dyes are demonstrated. The dye/(TiO(2))(46) anatase nanoparticle systems are also simulated to show the electronic structures at the interface. The results show that from TPA-AC1 to TPA-AC5 with increasing sizes of the acenes, the absorption and fluorescence spectra are systematically broadened and red-shifted, but the oscillator strength and electron injection properties are reduced. The molecular orbital contributions show increasing localization on the bridging acene units from TPA-AC1 to TPA-AC5. From the theoretical examination of some key parameters including free enthalpy related to the electron injection, light-harvesting efficiency, and the shift of semiconductor conduction band, TPA-AC3 with an anthracene moiety demonstrates a balance of the above crucial factors. TPA-AC3 is expected to be a promising dye with desirable energetic and spectroscopic parameters in the DSSC field, which is consistent with recent experimental work. This study is expected to deepen our understanding of TPA-based organic dyes and assist the molecular design of new metal-free dyes for the further optimization of DSSCs. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Impact of electro-stimulation on denitrifying bacterial growth and analysis of bacterial growth kinetics using a modified Gompertz model in a bio-electrochemical denitrification reactor.

PubMed

Liu, Hengyuan; Chen, Nan; Feng, Chuanping; Tong, Shuang; Li, Rui

2017-05-01

This study aimed to investigate the effect of electro-stimulation on denitrifying bacterial growth in a bio-electrochemical reactor, and the growth were modeled using modified Gompertz model under different current densities at three C/Ns. It was found that the similar optimum current density of 250mA/m 2 was obtained at C/N=0.75, 1.00 and 1.25, correspondingly the maximum nitrate removal efficiencies were 98.0%, 99.2% and 99.9%. Moreover, ATP content and cell membrane permeability of denitrifying bacteria were significantly increased at optimum current density. Furthermore, modified Gompertz model fitted well with the microbial growth curves, and the highest maximum growth rates (µ max ) and shorter lag time were obtained at the optimum current density for all C/Ns. This study demonstrated that the modified Gompertz model could be used for describing microbial growth under different current densities and C/Ns in a bio-electrochemical denitrification reactor, and it provided an alternative for improving the performance of denitrification process. Copyright © 2017 Elsevier Ltd. All rights reserved.

Using voids to unscreen modified gravity

NASA Astrophysics Data System (ADS)

Falck, Bridget; Koyama, Kazuya; Zhao, Gong-Bo; Cautun, Marius

2018-04-01

The Vainshtein mechanism, present in many models of gravity, is very effective at screening dark matter haloes such that the fifth force is negligible and general relativity is recovered within their Vainshtein radii. Vainshtein screening is independent of halo mass and environment, in contrast to e.g. chameleon screening, making it difficult to test. However, our previous studies have found that the dark matter particles in filaments, walls, and voids are not screened by the Vainshtein mechanism. We therefore investigate whether cosmic voids, identified as local density minima using a watershed technique, can be used to test models of gravity that exhibit Vainshtein screening. We measure density, velocity, and screening profiles of stacked voids in cosmological N-body simulations using both dark matter particles and dark matter haloes as tracers of the density field. We find that the voids are completely unscreened, and the tangential velocity and velocity dispersion profiles of stacked voids show a clear deviation from Λ cold dark matter at all radii. Voids have the potential to provide a powerful test of gravity on cosmological scales.

Current collection by high voltage anodes in near ionospheric conditions

NASA Technical Reports Server (NTRS)

Antoniades, John A.; Greaves, Rod G.; Boyd, D. A.; Ellis, R.

1990-01-01

The authors experimentally identified three distinct regimes with large differences in current collection in the presence of neutrals and weak magnetic fields. In magnetic field/anode voltage space the three regions are separated by very sharp transition boundaries. The authors performed a series of laboratory experiments to study the dependence of the region boundaries on several parameters, such as the ambient neutral density, plasma density, magnetic field strength, applied anode voltage, voltage pulsewidth, chamber material, chamber size and anode radius. The three observed regimes are: classical magnetic field limited collection; stable medium current toroidal discharge; and large scale, high current space glow discharge. There is as much as several orders of magnitude of difference in the amount of collected current upon any boundary crossing, particularly if one enters the space glow regime. They measured some of the properties of the plasma generated by the breakdown that is present in regimes II and III in the vicinity of the anode including the sheath modified electrostatic potential, I-V characteristics at high voltage as well as the local plasma density.

Electron wind in strong wave guide fields

NASA Astrophysics Data System (ADS)

Krienen, F.

1985-03-01

The X-ray activity observed near highly powered waveguide structures is usually caused by local electric discharges originating from discontinuities such as couplers, tuners or bends. In traveling waves electrons move in the direction of the power flow. Seed electrons can multipactor in a traveling wave, the moving charge pattern is different from the multipactor in a resonant structure and is self-extinguishing. The charge density in the wave guide will modify impedance and propagation constant of the wave guide. The radiation level inside the output wave guide of the SLAC, 50 MW, S-band, klystron is estimated. Possible contributions of radiation to window failure are discussed.

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

NASA Astrophysics Data System (ADS)

Bajaj, Akash; Janet, Jon Paul; Kulik, Heather J.

2017-11-01

The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT) fails to recover the flat plane, exhibiting convex fractional charge errors (FCE) and concave fractional spin errors (FSE) that are related to delocalization and static correlation errors. We previously showed that DFT+U eliminates FCE but now demonstrate that, like other widely employed corrections (i.e., Hartree-Fock exchange), it worsens FSE. To find an alternative strategy, we examine the shape of semi-local DFT deviations from the exact flat plane and we find this shape to be remarkably consistent across ions and molecules. We introduce the judiciously modified DFT (jmDFT) approach, wherein corrections are constructed from few-parameter, low-order functional forms that fit the shape of semi-local DFT errors. We select one such physically intuitive form and incorporate it self-consistently to correct semi-local DFT. We demonstrate on model systems that jmDFT represents the first easy-to-implement, no-overhead approach to recovering the flat plane from semi-local DFT.

Temperature dependency of state of charge inhomogeneities and their equalization in cylindrical lithium-ion cells

NASA Astrophysics Data System (ADS)

Osswald, P. J.; Erhard, S. V.; Rheinfeld, A.; Rieger, B.; Hoster, H. E.; Jossen, A.

2016-10-01

The influence of cell temperature on the current density distribution and accompanying inhomogeneities in state of charge (SOC) during cycling is analyzed in this work. To allow for a detailed insight in the electrochemical behavior of the cell, commercially available 26650 cells were modified to allow for measuring local potentials at four different, nearly equidistant positions along the electrodes. As a follow-up to our previous work investigating local potentials within a cell, we apply this method for studying SOC deviations and their sensitivity to cell temperature. The local potential distribution was studied during constant current discharge operations for various current rates and discharge pulses in order to evoke local inhomogeneities for temperatures ranging from 10 °C to 40 °C. Differences in local potentials were considered for estimating local SOC variations within the electrodes. It could be observed that even low currents such as 0.1C can lead to significant inhomogeneities, whereas a higher cell temperature generally results in more pronounced inhomogeneities. A rapid SOC equilibration can be observed if the variation in the SOC distribution corresponds to a considerable potential difference defined by the open circuit voltage of either the positive or negative electrode. With increasing temperature, accelerated equalization effects can be observed.

Effective spatial scales for evaluating environmental determinants of population density in Yakushima macaques.

PubMed

Agetsuma, Naoki; Koda, Ryosuke; Tsujino, Riyou; Agetsuma-Yanagihara, Yoshimi

2015-02-01

Population densities of wildlife species tend to be correlated with resource productivity of habitats. However, wildlife density has been greatly modified by increasing human influences. For effective conservation, we must first identify the significant factors that affect wildlife density, and then determine the extent of the areas in which the factors should be managed. Here, we propose a protocol that accomplishes these two tasks. The main threats to wildlife are thought to be habitat alteration and hunting, with increases in alien carnivores being a concern that has arisen recently. Here, we examined the effect of these anthropogenic disturbances, as well as natural factors, on the local density of Yakushima macaques (Macaca fuscata yakui). We surveyed macaque densities at 30 sites across their habitat using data from 403 automatic cameras. We quantified the effect of natural vegetation (broad-leaved forest, mixed coniferous/broad-leaved forest, etc.), altered vegetation (forestry area and agricultural land), hunting pressure, and density of feral domestic dogs (Canis familiaris). The effect of each vegetation type was analyzed at numerous spatial scales (between 150 and 3,600-m radii from the camera locations) to determine the best scale for explaining macaque density (effective spatial scale). A model-selection procedure (generalized linear mixed model) was used to detect significant factors affecting macaque density. We detected that the most effective spatial scale was 400 m in radius, a scale that corresponded to group range size of the macaques. At this scale, the amount of broad-leaved forest was selected as a positive factor, whereas mixed forest and forestry area were selected as negative factors for macaque density. This study demonstrated the importance of the simultaneous evaluation of all possible factors of wildlife population density at the appropriate spatial scale. © 2014 Wiley Periodicals, Inc.

The HI Content of Galaxies as a Function of Local Density and Large-Scale Environment

NASA Astrophysics Data System (ADS)

Thoreen, Henry; Cantwell, Kelly; Maloney, Erin; Cane, Thomas; Brough Morris, Theodore; Flory, Oscar; Raskin, Mark; Crone-Odekon, Mary; ALFALFA Team

2017-01-01

We examine the HI content of galaxies as a function of environment, based on a catalogue of 41527 galaxies that are part of the 70% complete Arecibo Legacy Fast-ALFA (ALFALFA) survey. We use nearest-neighbor methods to characterize local environment, and a modified version of the algorithm developed for the Galaxy and Mass Assembly (GAMA) survey to classify large-scale environment as group, filament, tendril, or void. We compare the HI content in these environments using statistics that include both HI detections and the upper limits on detections from ALFALFA. The large size of the sample allows to statistically compare the HI content in different environments for early-type galaxies as well as late-type galaxies. This work is supported by NSF grants AST-1211005 and AST-1637339, the Skidmore Faculty-Student Summer Research program, and the Schupf Scholars program.

Integrated analysis on static/dynamic aeroelasticity of curved panels based on a modified local piston theory

NASA Astrophysics Data System (ADS)

Yang, Zhichun; Zhou, Jian; Gu, Yingsong

2014-10-01

A flow field modified local piston theory, which is applied to the integrated analysis on static/dynamic aeroelastic behaviors of curved panels, is proposed in this paper. The local flow field parameters used in the modification are obtained by CFD technique which has the advantage to simulate the steady flow field accurately. This flow field modified local piston theory for aerodynamic loading is applied to the analysis of static aeroelastic deformation and flutter stabilities of curved panels in hypersonic flow. In addition, comparisons are made between results obtained by using the present method and curvature modified method. It shows that when the curvature of the curved panel is relatively small, the static aeroelastic deformations and flutter stability boundaries obtained by these two methods have little difference, while for curved panels with larger curvatures, the static aeroelastic deformation obtained by the present method is larger and the flutter stability boundary is smaller compared with those obtained by the curvature modified method, and the discrepancy increases with the increasing of curvature of panels. Therefore, the existing curvature modified method is non-conservative compared to the proposed flow field modified method based on the consideration of hypersonic flight vehicle safety, and the proposed flow field modified local piston theory for curved panels enlarges the application range of piston theory.

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

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

Demján, Tamás; Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest; Vörös, Márton

2014-08-14

Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSEmore » approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.« less

Tree species diversity affects decomposition through modified micro-environmental conditions across European forests.

PubMed

Joly, François-Xavier; Milcu, Alexandru; Scherer-Lorenzen, Michael; Jean, Loreline-Katia; Bussotti, Filippo; Dawud, Seid Muhie; Müller, Sandra; Pollastrini, Martina; Raulund-Rasmussen, Karsten; Vesterdal, Lars; Hättenschwiler, Stephan

2017-05-01

Different tree species influence litter decomposition directly through species-specific litter traits, and indirectly through distinct modifications of the local decomposition environment. Whether these indirect effects on decomposition are influenced by tree species diversity is presently not clear. We addressed this question by studying the decomposition of two common substrates, cellulose paper and wood sticks, in a total of 209 forest stands of varying tree species diversity across six major forest types at the scale of Europe. Tree species richness showed a weak but positive correlation with the decomposition of cellulose but not with that of wood. Surprisingly, macroclimate had only a minor effect on cellulose decomposition and no effect on wood decomposition despite the wide range in climatic conditions among sites from Mediterranean to boreal forests. Instead, forest canopy density and stand-specific litter traits affected the decomposition of both substrates, with a particularly clear negative effect of the proportion of evergreen tree litter. Our study suggests that species richness and composition of tree canopies modify decomposition indirectly through changes in microenvironmental conditions. These canopy-induced differences in the local decomposition environment control decomposition to a greater extent than continental-scale differences in macroclimatic conditions. © 2017 The Authors. New Phytologist © 2017 New Phytologist Trust.

Modifying Current Collectors to Produce High Volumetric Energy Density and Power Density Storage Devices.

PubMed

Khani, Hadi; Dowell, Timothy J; Wipf, David O

2018-06-27

We develop zirconium-templated NiO/NiOOH nanosheets on nickel foam and polypyrrole-embedded in exfoliated carbon fiber cloth as complementary electrodes for an asymmetric battery-type supercapacitor device. We achieve high volumetric energy and power density by the modification of commercially available current collectors (CCs). The modified CCs provide the source of active material, actively participate in the charge storage process, provide a larger surface area for active material loading, need no additional binders or conductive additives, and retain the ability to act as the CC. Nickel foam (NF) CCs are modified by use of a soft-templating/solvothermal treatment to generate NiO/NiOOH nanosheets, where the NF is the source of Ni for the synthesis. Carbon-fiber cloth (CFC) CCs are modified by an electrochemical oxidation/reduction process to generate exfoliated core-shell structures (ECFC). Electropolymerization of pyrrole into the shell structure produces polypyrrole embedded in exfoliated core-shell material (PPy@rECFC). Battery-type supercapacitor devices are produced with NiO/NiOOH@NF and PPy@rECFC as positive and negative electrodes, respectively, to demonstrate the utility of this approach. Volumetric energy densities for the full-cell device are in the range of 2.60-4.12 mWh cm -3 with corresponding power densities in the range of 9.17-425.58 mW cm -3 . This is comparable to thin-film lithium-ion batteries (0.3-10 mWh cm -3 ) and better than some commercial supercapacitors (<1 mWh cm -3 ). 1 The energy and power density is impressive considering that it was calculated using the entire cell volume (active materials, separator, and both CCs). The full-cell device is highly stable, retaining 96% and 88% of capacity after 2000 and 5000 cycles, respectively. These results demonstrate the utility of directly modifying the CCs and suggest a new method to produce high volumetric energy density and power density storage devices.

Chromospheric Evaporation and Decimetric Radio Emission in Solar Flares

NASA Technical Reports Server (NTRS)

Aschwanden, Markus J.; Benz, Arnold O.

1995-01-01

We have discovered decimetric signatures of the chromospheric evaporation process. Evidence for the radio detection of chromospheric evaporation is based on the radio-inferred values of (1) the electron density, (2) the propagation speed, and (3) the timing, which are found to be in good agreement with statistical values inferred from the blueshifted Ca xix soft X-ray line. The physical basis of our model is that free-free absorption of plasma emission is strongly modified by the steep density gradient and the large temperature increase in the upflowing flare plasma. The steplike density increase at the chromospheric evaporation front causes a local discontinuity in the plasma frequency, manifested as almost infinite drift rate in decimetric type III bursts. The large temperature increase of the upflowing plasma considerably reduces the local free-free opacity (due to the T-(exp -3/2) dependence) and thus enhances the brightness of radio bursts emitted at the local plasma frequency near the chromospheric evaporation front, while a high-frequency cutoff is expected in the high-density regions behind the front, which can be used to infer the velocity of the upflowing plasma. From model calculations we find strong evidence that decimetric bursts with a slowly drifting high-frequency cutoff are produced by fundamental plasma emission, contrary to the widespread belief that decimetric bursts are preferentially emitted at the harmonic plasma level. We analyzed 21 flare episodes from 1991-1993 for which broadband (100-3000 MHz) radio dynamic spectra from Phoenix, hard X-ray data from BATSE/CGRO, and soft X-ray data from GOES were available. We detected slowly drifting high-frequency cutoffs between 1.1 and 3.0 GHz, with drift rates of -41 +/- 32 MHz/s, extending over time intervals of 24 +/- 23 s. Developing a density model for type III-emitting flare loops based on the statistically observed drift rate of type III bursts by Alvarez & Haddock, we infer velocities of up to 360 km/s for the upflowing plasma, with an average of v(sub CE) = 236 +/- 130 km /s for episodes with 5-15 s duration. The mean electron density of the upflowing plasma is n(sub e) = 5.2(+/-3.1) x 10(exp 10) /cu cm when it is first detected in radio, at coronal altitudes of h(sub 0) = 9.2 +/- 2.3 Mm.

Correction of localized shape errors on optical surfaces by altering the localized density of surface or near-surface layers

DOEpatents

Taylor, John S.; Folta, James A.; Montcalm, Claude

2005-01-18

Figure errors are corrected on optical or other precision surfaces by changing the local density of material in a zone at or near the surface. Optical surface height is correlated with the localized density of the material within the same region. A change in the height of the optical surface can then be caused by a change in the localized density of the material at or near the surface.

Effect of stone coverage on soil erosion

NASA Astrophysics Data System (ADS)

Jomaa, S.; Barry, D. A.; Heng, B. P.; Brovelli, A.; Sander, G. C.; Parlange, J.

2010-12-01

Soil surface coverage has a significant impact on water infiltration, runoff and soil erosion yields. In particular, surface stones protect the soils from raindrop detachment, they retard the overland flow therefore decreasing its sediment transport capacity, and they prevent surface sealing. Several physical and environmental factors control to what extent stones on the soil surface modify the erosion rates and the related hydrological response. Among the most important factors are the moisture content of the topsoil, stone size, emplacement, coverage density and soil texture. Owing to the different inter-related processes, there is ambiguity concerning the quantitative effect of stones, and process-based understanding is limited. Experiments were performed (i) to quantify how stone features affect sediment yields, (ii) to understand the local effect of isolated surface stones, that is, the changes of the soil particle size distribution in the vicinity of a stone and (iii) to determine how stones attenuate the development of surface sealing and in turn how this affects the local infiltration rate. A series of experiments using the EPFL 6-m × 2-m erosion flume were conducted at different rainfall intensities (28 and 74 mm h-1) and stone coverage (20 and 40%). The total sediment concentration, the concentration of the individual size classes and the flow discharge were measured. In order to analyze the measurements, the Hairsine and Rose (HR) erosion model was adapted to account for the shielding effect of the stone cover. This was done by suitably adjusting the parameters based on the area not covered by stones. It was found that the modified HR model predictions agreed well with the measured sediment concentrations especially for the long time behavior. Changes in the bulk density of the topsoil due to raindrop-induced compaction with and without stone protection revealed that the stones protect the upper soil surface against the structural seals resulting in negligible changes in the bulk density during the erosion event. Since the main process contributing to surface sealing development is the compaction due to the raindrop kinetic energy and associated physico-chemical changes, the protection provided by the stone cover is consistent with the area-averaging approach used in applying the HR model.

Ag2S/CdS/TiO2 Nanotube Array Films with High Photocurrent Density by Spotting Sample Method.

PubMed

Sun, Hong; Zhao, Peini; Zhang, Fanjun; Liu, Yuliang; Hao, Jingcheng

2015-12-01

Ag2S/CdS/TiO2 hybrid nanotube array films (Ag2S/CdS/TNTs) were prepared by selectively depositing a narrow-gap semiconductor-Ag2S (0.9 eV) quantum dots (QDs)-in the local domain of the CdS/TiO2 nanotube array films by spotting sample method (SSM). The improvement of sunlight absorption ability and photocurrent density of titanium dioxide (TiO2) nanotube array films (TNTs) which were obtained by anodic oxidation method was realized because of modifying semiconductor QDs. The CdS/TNTs, Ag2S/TNTs, and Ag2S/CdS/TNTs fabricated by uniformly depositing the QDs into the TNTs via the successive ionic layer adsorption and reaction (SILAR) method were synthesized, respectively. The X-ray powder diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray photoelectron spectrum (XPS) results demonstrated that the Ag2S/CdS/TNTs prepared by SSM and other films were successfully prepared. In comparison with the four films of TNTs, CdS/TNTs, Ag2S/TNTs, and Ag2S/CdS/TNTs by SILAR, the Ag2S/CdS/TNTs prepared by SSM showed much better absorption capability and the highest photocurrent density in UV-vis range (320~800 nm). The cycles of local deposition have great influence on their photoelectric properties. The photocurrent density of Ag2S/CdS/TNTs by SSM with optimum deposition cycles of 6 was about 37 times that of TNTs without modification, demonstrating their great prospective applications in solar energy utilization fields.

Assessment of the densities of local anesthetics and their combination with adjuvants: an experimental study.

PubMed

Imbelloni, Luiz Eduardo; Moreira, Adriano Dias; Gaspar, Flávia Cunha; Gouveia, Marildo A; Cordeiro, José Antônio

2009-01-01

The relative density of a local anesthetic in relation to that of the cerebrospinal fluid (CSF) at 37 degrees C is one of the most important physical properties that affect the level of analgesia obtained after the subarachnoid administration of the drug. The objective of this study was to determine the density of local anesthetic solutions, with and without glucose, and the combination of the local anesthetic with adjuvants at 20 degrees C, 25 degrees C, and 37 degrees C. The density (g.mL(-1)) was determined by using a DMA 450 densimeter with a sensitivity of +/- 0.00001 g.mL(-1). The densities, and variations, according to the temperature were obtained for all local anesthetics and their combination with opioids at 20 degrees C, 25 degrees C, and 37 degrees C. The solution is hyperbaric if its density exceeds 1.00099, hypobaric when its density is lower than 1.00019, and isobaric when its density is greater than 1.00019 and lower than 1.00099. The densities of both local anesthetics and adjuvants decrease with the increase in temperature. At 37 degrees C, all glucose-containing solutions are hyperbaric. In the absence of glucose, all solutions are hypobaric. At 37 degrees C, morphine, fentanyl, sufentanil, and clonidine are hypobaric. The densities of local anesthetics and adjuvants decrease with the increase in temperature and increase when glucose is added. The knowledge of the relative density helps select the most adequate local anesthetic to be administered in the subarachnoid space.

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

Finzel, Kati, E-mail: kati.finzel@liu.se

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less

A local leaky-box model for the local stellar surface density-gas surface density-gas phase metallicity relation

NASA Astrophysics Data System (ADS)

Zhu, Guangtun Ben; Barrera-Ballesteros, Jorge K.; Heckman, Timothy M.; Zakamska, Nadia L.; Sánchez, Sebastian F.; Yan, Renbin; Brinkmann, Jonathan

2017-07-01

We revisit the relation between the stellar surface density, the gas surface density and the gas-phase metallicity of typical disc galaxies in the local Universe with the SDSS-IV/MaNGA survey, using the star formation rate surface density as an indicator for the gas surface density. We show that these three local parameters form a tight relationship, confirming previous works (e.g. by the PINGS and CALIFA surveys), but with a larger sample. We present a new local leaky-box model, assuming star-formation history and chemical evolution is localized except for outflowing materials. We derive closed-form solutions for the evolution of stellar surface density, gas surface density and gas-phase metallicity, and show that these parameters form a tight relation independent of initial gas density and time. We show that, with canonical values of model parameters, this predicted relation match the observed one well. In addition, we briefly describe a pathway to improving the current semi-analytic models of galaxy formation by incorporating the local leaky-box model in the cosmological context, which can potentially explain simultaneously multiple properties of Milky Way-type disc galaxies, such as the size growth and the global stellar mass-gas metallicity relation.

Locality of correlation in density functional theory.

PubMed

Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano

2016-08-07

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

Novel density-based and hierarchical density-based clustering algorithms for uncertain data.

PubMed

Zhang, Xianchao; Liu, Han; Zhang, Xiaotong

2017-09-01

Uncertain data has posed a great challenge to traditional clustering algorithms. Recently, several algorithms have been proposed for clustering uncertain data, and among them density-based techniques seem promising for handling data uncertainty. However, some issues like losing uncertain information, high time complexity and nonadaptive threshold have not been addressed well in the previous density-based algorithm FDBSCAN and hierarchical density-based algorithm FOPTICS. In this paper, we firstly propose a novel density-based algorithm PDBSCAN, which improves the previous FDBSCAN from the following aspects: (1) it employs a more accurate method to compute the probability that the distance between two uncertain objects is less than or equal to a boundary value, instead of the sampling-based method in FDBSCAN; (2) it introduces new definitions of probability neighborhood, support degree, core object probability, direct reachability probability, thus reducing the complexity and solving the issue of nonadaptive threshold (for core object judgement) in FDBSCAN. Then, we modify the algorithm PDBSCAN to an improved version (PDBSCANi), by using a better cluster assignment strategy to ensure that every object will be assigned to the most appropriate cluster, thus solving the issue of nonadaptive threshold (for direct density reachability judgement) in FDBSCAN. Furthermore, as PDBSCAN and PDBSCANi have difficulties for clustering uncertain data with non-uniform cluster density, we propose a novel hierarchical density-based algorithm POPTICS by extending the definitions of PDBSCAN, adding new definitions of fuzzy core distance and fuzzy reachability distance, and employing a new clustering framework. POPTICS can reveal the cluster structures of the datasets with different local densities in different regions better than PDBSCAN and PDBSCANi, and it addresses the issues in FOPTICS. Experimental results demonstrate the superiority of our proposed algorithms over the existing algorithms in accuracy and efficiency. Copyright © 2017 Elsevier Ltd. All rights reserved.

Jamming and condensation in one-dimensional driven flow

NASA Astrophysics Data System (ADS)

Soh, Hyungjoon; Ha, Meesoon; Jeong, Hawoong

2018-03-01

We revisit the slow-bond (SB) problem of the one-dimensional (1D) totally asymmetric simple exclusion process (TASEP) with modified hopping rates. In the original SB problem, it turns out that a local defect is always relevant to the system as jamming, so that phase separation occurs in the 1D TASEP. However, crossover scaling behaviors are also observed as finite-size effects. In order to check if the SB can be irrelevant to the system with particle interaction, we employ the condensation concept in the zero-range process. The hopping rate in the modified TASEP depends on the interaction parameter and the distance up to the nearest particle in the moving direction, besides the SB factor. In particular, we focus on the interplay of jamming and condensation in the current-density relation of 1D driven flow. Based on mean-field calculations, we present the fundamental diagram and the phase diagram of the modified SB problem, which are numerically checked. Finally, we discuss how the condensation of holes suppresses the jamming of particles and vice versa, where the partially condensed phase is the most interesting, compared to that in the original SB problem.

Jamming and condensation in one-dimensional driven flow.

PubMed

Soh, Hyungjoon; Ha, Meesoon; Jeong, Hawoong

2018-03-01

We revisit the slow-bond (SB) problem of the one-dimensional (1D) totally asymmetric simple exclusion process (TASEP) with modified hopping rates. In the original SB problem, it turns out that a local defect is always relevant to the system as jamming, so that phase separation occurs in the 1D TASEP. However, crossover scaling behaviors are also observed as finite-size effects. In order to check if the SB can be irrelevant to the system with particle interaction, we employ the condensation concept in the zero-range process. The hopping rate in the modified TASEP depends on the interaction parameter and the distance up to the nearest particle in the moving direction, besides the SB factor. In particular, we focus on the interplay of jamming and condensation in the current-density relation of 1D driven flow. Based on mean-field calculations, we present the fundamental diagram and the phase diagram of the modified SB problem, which are numerically checked. Finally, we discuss how the condensation of holes suppresses the jamming of particles and vice versa, where the partially condensed phase is the most interesting, compared to that in the original SB problem.

Effects of mass loading on dayside solar wind-magnetosphere interactions

NASA Astrophysics Data System (ADS)

Zhang, B.; Brambles, O.; Wiltberger, M. J.; Lyon, J.; Lotko, W.

2016-12-01

Satellite observations have shown that terrestrial-sourced plasmas mass load the dayside magnetopause and cause reductions in local reconnection rates. Whether the integrated dayside reconnection rate is affected by these local mass-loading processes is still an open question. Several mechanisms have been proposed to describe the control of dayside reconnection, including the local-control and global-control hypotheses. We have conducted a series of controlled numerical simulations to investigate the response of dayside solar wind-magnetopshere (SW-M) coupling to mass loading processes. Our simulation results show that the coupled SW-M system may exhibit both local and global control behaviors depending on the amount of mass loading. With a small amount of mass loading, the changes in the local reconnection rate does not affect magnetosheath properties and the geoeffective length in the upstream solar wind, resulting in the same integrated dayside reconnection rate. With a large amount of mass loading, the magnetosheath properties and the geoeffective length are significantly modified by slowing down the local reconnection rate, resulting in a significant reduction in the integrated dayside reconnection rate. The response of magnetosheath properties to mass loading is expected from the Cassak-Shay asymmetric reconnection theory through conservation of energy. The physical origin of the transition regime between local and global control is qualitatively explained. The parameters that determine the transition regime depend on the location, spatial extension and density of the mass loading process.

DNA-modified electrodes fabricated using copper-free click chemistry for enhanced protein detection.

PubMed

Furst, Ariel L; Hill, Michael G; Barton, Jacqueline K

2013-12-31

A method of DNA monolayer formation has been developed using copper-free click chemistry that yields enhanced surface homogeneity and enables variation in the amount of DNA assembled; extremely low-density DNA monolayers, with as little as 5% of the monolayer being DNA, have been formed. These DNA-modified electrodes (DMEs) were characterized visually, with AFM, and electrochemically, and were found to facilitate DNA-mediated reduction of a distally bound redox probe. These low-density monolayers were found to be more homogeneous than traditional thiol-modified DNA monolayers, with greater helix accessibility through an increased surface area-to-volume ratio. Protein binding efficiency of the transcriptional activator TATA-binding protein (TBP) was also investigated on these surfaces and compared to that on DNA monolayers formed with standard thiol-modified DNA. Our low-density monolayers were found to be extremely sensitive to TBP binding, with a signal decrease in excess of 75% for 150 nM protein. This protein was detectable at 4 nM, on the order of its dissociation constant, with our low-density monolayers. The improved DNA helix accessibility and sensitivity of our low-density DNA monolayers to TBP binding reflects the general utility of this method of DNA monolayer formation for DNA-based electrochemical sensor development.

Importance of the correlation contribution for local hybrid functionals: range separation and self-interaction corrections.

PubMed

Arbuznikov, Alexei V; Kaupp, Martin

2012-01-07

Local hybrid functionals with their position-dependent exact-exchange admixture are a conceptually simple and promising extension of the concept of a hybrid functional. Local hybrids based on a simple mixing of the local spin density approximation (LSDA) with exact exchange have been shown to be successful for thermochemistry, reaction barriers, and a range of other properties. So far, the combination of this generation of local hybrids with an LSDA correlation functional has been found to give the most favorable results for atomization energies, for a range of local mixing functions (LMFs) governing the exact-exchange admixture. Here, we show that the choice of correlation functional to be used with local hybrid exchange crucially influences the parameterization also of the exchange part as well as the overall performance. A novel ansatz for the correlation part of local hybrids is suggested based on (i) range-separation of LSDA correlation into short-range (SR) and long-range (LR) parts, and (ii) partial or full elimination of the one-electron self-correlation from the SR part. It is shown that such modified correlation functionals allow overall larger exact exchange admixture in thermochemically competitive local hybrids than before. This results in improvements for reaction barriers and for other properties crucially influenced by self-interaction errors, as demonstrated by a number of examples. Based on the range-separation approach, a fresh view on the breakdown of the correlation energy into dynamical and non-dynamical parts is suggested.

Evolution of complex density-dependent dispersal strategies.

PubMed

Parvinen, Kalle; Seppänen, Anne; Nagy, John D

2012-11-01

The question of how dispersal behavior is adaptive and how it responds to changes in selection pressure is more relevant than ever, as anthropogenic habitat alteration and climate change accelerate around the world. In metapopulation models where local populations are large, and thus local population size is measured in densities, density-dependent dispersal is expected to evolve to a single-threshold strategy, in which individuals stay in patches with local population density smaller than a threshold value and move immediately away from patches with local population density larger than the threshold. Fragmentation tends to convert continuous populations into metapopulations and also to decrease local population sizes. Therefore we analyze a metapopulation model, where each patch can support only a relatively small local population and thus experience demographic stochasticity. We investigated the evolution of density-dependent dispersal, emigration and immigration, in two scenarios: adult and natal dispersal. We show that density-dependent emigration can also evolve to a nonmonotone, "triple-threshold" strategy. This interesting phenomenon results from an interplay between the direct and indirect benefits of dispersal and the costs of dispersal. We also found that, compared to juveniles, dispersing adults may benefit more from density-dependent vs. density-independent dispersal strategies.

Effect of Subelement Spacing in Rrp Nb3Sn Deformed Strands

NASA Astrophysics Data System (ADS)

Barzi, E.; Turrioni, D.; Alsharo'a, M.; Field, M.; Hong, S.; Parrell, J.; Yamada, R.; Zhang, Y.; Zlobin, A. V.

2008-03-01

The Restacked Rod Process (RRP) is the Nb3Sn strand technology presently producing the largest critical current densities at 4.2 K and 12 T. However, when subject to transverse plastic deformation, RRP subelements (SE) merge into each other, creating larger filaments with a somewhat continuous barrier. In this case, the strand sees a larger effective filament size and its instability can dramatically increase locally leading to a cable quench. To reduce and possibly eliminate this effect, Oxford Instruments Superconducting Technology (OST) developed for FNAL a modified RRP strand design with larger Cu spacing between SE's arranged in a 60/61 array. Strand samples of this design with sizes from 0.7 to 1 mm were first evaluated for transport current properties. A comparison study was then performed between the regular 54/61 and the modified 60/61 design using 0.7 mm round and deformed strands. Finite element modeling of the deformed strands was also performed with ANSYS.

Probabilistic density function method for nonlinear dynamical systems driven by colored noise.

PubMed

Barajas-Solano, David A; Tartakovsky, Alexandre M

2016-05-01

We present a probability density function (PDF) method for a system of nonlinear stochastic ordinary differential equations driven by colored noise. The method provides an integrodifferential equation for the temporal evolution of the joint PDF of the system's state, which we close by means of a modified large-eddy-diffusivity (LED) closure. In contrast to the classical LED closure, the proposed closure accounts for advective transport of the PDF in the approximate temporal deconvolution of the integrodifferential equation. In addition, we introduce the generalized local linearization approximation for deriving a computable PDF equation in the form of a second-order partial differential equation. We demonstrate that the proposed closure and localization accurately describe the dynamics of the PDF in phase space for systems driven by noise with arbitrary autocorrelation time. We apply the proposed PDF method to analyze a set of Kramers equations driven by exponentially autocorrelated Gaussian colored noise to study nonlinear oscillators and the dynamics and stability of a power grid. Numerical experiments show the PDF method is accurate when the noise autocorrelation time is either much shorter or longer than the system's relaxation time, while the accuracy decreases as the ratio of the two timescales approaches unity. Similarly, the PDF method accuracy decreases with increasing standard deviation of the noise.

Strong topographic sheltering effects lead to spatially complex treeline advance and increased forest density in a subtropical mountain region.

PubMed

Greenwood, Sarah; Chen, Jan-Chang; Chen, Chaur-Tzuhn; Jump, Alistair S

2014-12-01

Altitudinal treelines are typically temperature limited such that increasing temperatures linked to global climate change are causing upslope shifts of treelines worldwide. While such elevational increases are readily predicted based on shifting isotherms, at the regional level the realized response is often much more complex, with topography and local environmental conditions playing an important modifying role. Here, we used repeated aerial photographs in combination with forest inventory data to investigate changes in treeline position in the Central Mountain Range of Taiwan over the last 60 years. A highly spatially variable upslope advance of treeline was identified in which topography is a major driver of both treeline form and advance. The changes in treeline position that we observed occurred alongside substantial increases in forest density, and lead to a large increase in overall forest area. These changes will have a significant impact on carbon stocking in the high altitude zone, while the concomitant decrease in alpine grassland area is likely to have negative implications for alpine species. The complex and spatially variable changes that we report highlight the necessity for considering local factors such as topography when attempting to predict species distributional responses to warming climate. © 2014 John Wiley & Sons Ltd.

Nanopatterning the electronic properties of gold surfaces with self-organized superlattices of metallic nanostructures.

PubMed

Didiot, Clement; Pons, Stephane; Kierren, Bertrand; Fagot-Revurat, Yannick; Malterre, Daniel

2007-10-01

The self-organized growth of nanostructures on surfaces could offer many advantages in the development of new catalysts, electronic devices and magnetic data-storage media. The local density of electronic states on the surface at the relevant energy scale strongly influences chemical reactivity, as does the shape of the nanoparticles. The electronic properties of surfaces also influence the growth and decay of nanostructures such as dimers, chains and superlattices of atoms or noble metal islands. Controlling these properties on length scales shorter than the diffusion lengths of the electrons and spins (some tens of nanometres for metals) is a major goal in electronics and spintronics. However, to date, there have been few studies of the electronic properties of self-organized nanostructures. Here we report the self-organized growth of macroscopic superlattices of Ag or Cu nanostructures on Au vicinal surfaces, and demonstrate that the electronic properties of these systems depend on the balance between the confinement and the perturbation of the surface states caused by the steps and the nanostructures' superlattice. We also show that the local density of states can be modified in a controlled way by adjusting simple parameters such as the type of metal deposited and the degree of coverage.

Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures

NASA Astrophysics Data System (ADS)

Marquardt, Oliver; Hickel, Tilmann; Neugebauer, Jörg; Gambaryan, Karen M.; Aroutiounian, Vladimir M.

2011-08-01

Quaternary III-V InAsSbP quantum dots (QDs) have been grown in the form of cooperative InAsSb/InAsP structures using a modified version of the liquid phase epitaxy. High resolution scanning electron microscopy, atomic force microscopy, and Fourier-transform infrared spectrometry were used to investigate these so-called nano-camomiles, mainly consisting of a central InAsSb QD surrounded by six InAsP-QDs, that shall be referred to as leaves in the following. The observed QDs average density ranges from 0.8 to 2 × 109 cm-2, with heights and widths dimensions from 2 to 20 nm and 5 to 45 nm, respectively. The average density of the leaves is equal to (6-10) × 109 cm-2 with dimensions of approx. 5 to 40 nm in width and depth. To achieve a first basic understanding of the electronic properties, we have modeled these novel nanostructures using second-order continuum elasticity theory and an eight-band k .p model to calculate the electronic structure. Our calculations found a clear localization of hole states in the central InAsSb dot. The localization of electron states, however, was found to be weak and might thus be easily influenced by external electric fields or strain.

Simulation of Electromigration Based on Resistor Networks

NASA Astrophysics Data System (ADS)

Patrinos, Anthony John

A two dimensional computer simulation of electromigration based on resistor networks was designed and implemented. The model utilizes a realistic grain structure generated by the Monte Carlo method and takes specific account of the local effects through which electromigration damage progresses. The dynamic evolution of the simulated thin film is governed by the local current and temperature distributions. The current distribution is calculated by superimposing a two dimensional electrical network on the lattice whose nodes correspond to the particles in the lattice and the branches to interparticle bonds. Current is assumed to flow from site to site via nearest neighbor bonds. The current distribution problem is solved by applying Kirchhoff's rules on the resulting electrical network. The calculation of the temperature distribution in the lattice proceeds by discretizing the partial differential equation for heat conduction, with appropriate material parameters chosen for the lattice and its defects. SEReNe (for Simulation of Electromigration using Resistor Networks) was tested by applying it to common situations arising in experiments with real films with satisfactory results. Specifically, the model successfully reproduces the expected grain size, line width and bamboo effects, the lognormal failure time distribution and the relationship between current density exponent and current density. It has also been modified to simulate temperature ramp experiments but with mixed, in this case, results.

Density dependence in group dynamics of a highly social mongoose, Suricata suricatta.

PubMed

Bateman, Andrew W; Ozgul, Arpat; Coulson, Tim; Clutton-Brock, Tim H

2012-05-01

1. For social species, the link between individual behaviour and population dynamics is mediated by group-level demography. 2. Populations of obligate cooperative breeders are structured into social groups, which may be subject to inverse density dependence (Allee effects) that result from a dependence on conspecific helpers, but evidence for population-wide Allee effects is rare. 3. We use field data from a long-term study of cooperative meerkats (Suricata suricatta; Schreber, 1776) - a species for which local Allee effects are not reflected in population-level dynamics - to empirically model interannual group dynamics. 4. Using phenomenological population models, modified to incorporate environmental conditions and potential Allee effects, we first investigate overall patterns of group dynamics and find support only for conventional density dependence that increases after years of low rainfall. 5. To explain the observed patterns, we examine specific demographic rates and assess their contributions to overall group dynamics. Although per-capita meerkat mortality is subject to a component Allee effect, it contributes relatively little to observed variation in group dynamics, and other (conventionally density dependent) demographic rates - especially emigration - govern group dynamics. 6. Our findings highlight the need to consider demographic processes and density dependence in subpopulations before drawing conclusions about how behaviour affects population processes in socially complex systems. © 2011 The Authors. Journal of Animal Ecology © 2011 British Ecological Society.

Evolving targets for lipid-modifying therapy

PubMed Central

Do, Rose Q; Nicholls, Stephen J; Schwartz, Gregory G

2014-01-01

The pathogenesis and progression of atherosclerosis are integrally connected to the concentration and function of lipoproteins in various classes. This review examines existing and emerging approaches to modify low-density lipoprotein and lipoprotein (a), triglyceride-rich lipoproteins, and high-density lipoproteins, emphasizing approaches that have progressed to clinical evaluation. Targeting of nuclear receptors and phospholipases is also discussed. PMID:25172365

Local population density and group composition influence the signal-preference relationship in Enchenopa treehoppers (Hemiptera: Membracidae).

PubMed

Fowler-Finn, K D; Cruz, D C; Rodríguez, R L

2017-01-01

Many animals exhibit social plasticity - changes in phenotype or behaviour in response to experience with conspecifics that change how evolutionary processes like sexual selection play out. Here, we asked whether social plasticity arising from variation in local population density in male advertisement signals and female mate preferences influences the form of sexual selection. We manipulated local density and determined whether this changed how the distribution of male signals overlapped with female preferences - the signal preference relationship. We specifically look at the shape of female mate preference functions, which, when compared to signal distributions, provide hypotheses about the form of sexual selection. We used Enchenopa binotata treehoppers, a group of plant-feeding insects that exhibit natural variation in local densities across individual host plants, populations, species and years. We measured male signal frequency and female preference functions across the density treatments. We found that male signals varied across local social groups, but not according to local density. By contrast, female preferences varied with local density - favouring higher signal frequencies in denser environments. Thus, local density changes the signal-preference relationship and, consequently, the expected form of sexual selection. We found no influence of sex ratio on the signal-preference relationship. Our findings suggest that plasticity arising from variation in local group density and composition can alter the form of sexual selection with potentially important consequences both for the maintenance of variation and for speciation. © 2016 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2016 European Society For Evolutionary Biology.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

Within this paper, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. Additionally, the solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

In this article, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Electronic structure of antifluorite Cu2X (X = S, Se, Te) within the modified Becke-Johnson potential plus an on-site Coulomb U.

PubMed

Zhang, Yubo; Wang, Youwei; Xi, Lili; Qiu, Ruihao; Shi, Xun; Zhang, Peihong; Zhang, Wenqing

2014-02-21

The traditional photon absorbers Cu2-xX (X = S, Se, and Te) have regained significant research attention in the search of earth-abundant photovoltaic materials. These moderate- and narrow-gap materials have also been shown to exhibit excellent thermoelectric properties recently. However, semimetallic band structures with inverted band orderings are predicted for antifluorite structure Cu2X using density functional theory with the local density approximation or the generalized gradient approximation. We find that semiconducting band structures and normal band orderings can be obtained using the modified Becke-Johnson potential plus an on-site Coulomb U (the mBJ+U approach), which is consistent with our earlier finding for diamond-like Cu-based multinary semiconductors [Y. Zhang, J. Zhang, W. Gao, T. A. Abtew, Y. Wang, P. Zhang, and W. Zhang, J. Chem. Phys. 139, 184706 (2013)]. The trend of the chemical bonding of Cu2X is analyzed, which shows that the positions of the valence band maximum and conduction band minimum are strongly affected by the inter-site pd and intra-site sp hybridizations, respectively. The calculated gaps of Cu2S and Cu2Se still seem to be underestimated compared with experimental results. We also discuss the effects of different structural phases and Cu disordering and deficiency on the bandgaps of these materials.

First-principles analysis of structural and opto-electronic properties of indium tin oxide

NASA Astrophysics Data System (ADS)

Tripathi, Madhvendra Nath; Shida, Kazuhito; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2012-05-01

Density functional theory (DFT) and DFT + U (DFT with on-site Coulomb repulsion corrections) calculations have been carried out to study the structural and opto-electronic properties of indium tin oxide (ITO) for both the oxidized and reduced environment conditions. Some of the results obtained by DFT calculations differ from the experimental observations, such as uncertain indication for the site preference of tin atom to replace indium atom at b-site or d-site, underestimation of local inward relaxation in the first oxygen polyhedra around tin atom, and also the improper estimation of electronic density of states and hence resulting in an inappropriate optical spectra of ITO. These discrepancies of theoretical outcomes with experimental observations in ITO arise mainly due to the underestimation of the cationic 4d levels within standard DFT calculations. Henceforth, the inclusion of on-site corrections within DFT + U framework significantly modifies the theoretical results in better agreement to the experimental observations. Within this framework, our calculations show that the indium b-site is preferential site over d-site for tin atom substitution in indium oxide under both the oxidized and reduced conditions. Moreover, the calculated average inward relaxation value of 0.16 Å around tin atom is in good agreement with the experimental value of 0.18 Å. Furthermore, DFT + U significantly modify the electronic structure and consequently induce modifications in the calculated optical spectra of ITO.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE PAGES

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; ...

2017-12-01

In this article, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE PAGES

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; ...

2017-08-24

Within this paper, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. Additionally, the solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

On non-local energy transfer via zonal flow in the Dimits shift

NASA Astrophysics Data System (ADS)

St-Onge, Denis A.

2017-10-01

The two-dimensional Terry-Horton equation is shown to exhibit the Dimits shift when suitably modified to capture both the nonlinear enhancement of zonal/drift-wave interactions and the existence of residual Rosenbluth-Hinton states. This phenomenon persists through numerous simplifications of the equation, including a quasilinear approximation as well as a four-mode truncation. It is shown that the use of an appropriate adiabatic electron response, for which the electrons are not affected by the flux-averaged potential, results in an nonlinearity that can efficiently transfer energy non-locally to length scales of the order of the sound radius. The size of the shift for the nonlinear system is heuristically calculated and found to be in excellent agreement with numerical solutions. The existence of the Dimits shift for this system is then understood as an ability of the unstable primary modes to efficiently couple to stable modes at smaller scales, and the shift ends when these stable modes eventually destabilize as the density gradient is increased. This non-local mechanism of energy transfer is argued to be generically important even for more physically complete systems.

Locality of correlation in density functional theory

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

Burke, Kieron; Cancio, Antonio; Gould, Tim

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that E{sub C} → −A{sub C} ZlnZ +more » B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.« less

Effects of interface electric field on the magnetoresistance in spin devices

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

Tanamoto, T., E-mail: tetsufumi.tanamoto@toshiba.co.jp; Ishikawa, M.; Inokuchi, T.

2014-04-28

An extension of the standard spin diffusion theory is presented by using a quantum diffusion theory via a density-gradient (DG) term that is suitable for describing interface quantum tunneling phenomena. The magnetoresistance (MR) ratio is greatly modified by the DG term through an interface electric field. We have also carried out spin injection and detection measurements using four-terminal Si devices. The local measurement shows that the MR ratio changes depending on the current direction. We show that the change of the MR ratio depending on the current direction comes from the DG term regarding the asymmetry of the two interfacemore » electronic structures.« less

Modified spontaneous emission of silicon nanocrystals embedded in artificial opals

NASA Astrophysics Data System (ADS)

Janda, Petr; Valenta, Jan; Rehspringer, Jean-Luc; Mafouana, Rodrigue R.; Linnros, Jan; Elliman, Robert G.

2007-10-01

Si nanocrystals (NCs) were embedded in synthetic silica opals by means of Si-ion implantation or opal impregnation with porous-Si suspensions. In both types of sample photoluminescence (PL) is strongly Bragg-reflection attenuated (up to 75%) at the frequency of the opal stop-band in a direction perpendicular to the (1 1 1) face of the perfect hcp opal structure. Time-resolved PL shows a rich distribution of decay rates, which contains both shorter and longer decay components compared with the ordinary stretched exponential decay of Si NCs. This effect reflects changes in the spontaneous emission rate of Si NCs due to variations in the local density of states of real opal containing defects.

Local thermodynamics and the generalized Gibbs-Duhem equation in systems with long-range interactions.

PubMed

Latella, Ivan; Pérez-Madrid, Agustín

2013-10-01

The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the interparticle distance. We compute the local entropy, Helmholtz free energy, and grand potential per particle in the microcanonical, canonical, and grand canonical ensembles, respectively. From the local entropy per particle we obtain the local equation of state of the system by using the condition of local thermodynamic equilibrium. This local equation of state has the form of the ideal gas equation of state, but with the density depending on the potential characterizing long-range interactions. By volume integration of the relation between the different thermodynamic potentials at the local level, we find the corresponding equation satisfied by the potentials at the global level. It is shown that the potential energy enters as a thermodynamic variable that modifies the global thermodynamic potentials. As a result, we find a generalized Gibbs-Duhem equation that relates the potential energy to the temperature, pressure, and chemical potential. For the marginal case where the power of the decaying interaction potential is equal to the dimension of the space, the usual Gibbs-Duhem equation is recovered. As examples of the application of this equation, we consider spatially uniform interaction potentials and the self-gravitating gas. We also point out a close relationship with the thermodynamics of small systems.

The influence of species, density, and diversity of macroalgal aggregations on microphytobenthic settlement.

PubMed

Umanzor, Schery; Ladah, Lydia; Zertuche-González, José A

2017-10-01

Intertidal macroalgae can modulate their biophysical environment by ameliorating physical conditions and creating habitats. Exploring how seaweed aggregations made up of different species at different densities modify the local environment may help explain how associated organisms respond to the attenuation of extreme physical conditions. Using Silvetia compressa, Chondracanthus canaliculatus, and Pyropia perforata, we constructed monocultures representing the leathery, corticated and foliose functional forms as well as a mixed tri-culture assemblage including the former three, at four densities. Treatment quadrats were installed in the intertidal where we measured irradiance, temperature, particle retention, and water motion underneath the canopies. Additionally, we examined the abundance and richness of the understory microphytobenthos with settlement slides. We found that the density and species composition of the assemblages modulated the amelioration of extreme physical conditions, with macroalgal aggregations of greater structural complexity due to their form and density showing greater physical factor attenuation. However, increasing the number of species within a patch did not directly result in increased complexity and therefore, did not necessarily cause greater amelioration of the environment. Microphytobenthic composition was also affected by species composition and density, with higher abundances under S. compressa and C. canaliculatus canopies at high and mid densities. These results support the idea that the environmental modifications driven by these macroalgae have a significant effect on the dynamics of the intertidal environment by promoting distinct temporal and spatial patchiness in the microphytobenthos, with potentially significant effects on the overall productivity of these ecosystems. © 2017 Phycological Society of America.

Shape regularized active contour based on dynamic programming for anatomical structure segmentation

NASA Astrophysics Data System (ADS)

Yu, Tianli; Luo, Jiebo; Singhal, Amit; Ahuja, Narendra

2005-04-01

We present a method to incorporate nonlinear shape prior constraints into segmenting different anatomical structures in medical images. Kernel space density estimation (KSDE) is used to derive the nonlinear shape statistics and enable building a single model for a class of objects with nonlinearly varying shapes. The object contour is coerced by image-based energy into the correct shape sub-distribution (e.g., left or right lung), without the need for model selection. In contrast to an earlier algorithm that uses a local gradient-descent search (susceptible to local minima), we propose an algorithm that iterates between dynamic programming (DP) and shape regularization. DP is capable of finding an optimal contour in the search space that maximizes a cost function related to the difference between the interior and exterior of the object. To enforce the nonlinear shape prior, we propose two shape regularization methods, global and local regularization. Global regularization is applied after each DP search to move the entire shape vector in the shape space in a gradient descent fashion to the position of probable shapes learned from training. The regularized shape is used as the starting shape for the next iteration. Local regularization is accomplished through modifying the search space of the DP. The modified search space only allows a certain amount of deformation of the local shape from the starting shape. Both regularization methods ensure the consistency between the resulted shape with the training shapes, while still preserving DP"s ability to search over a large range and avoid local minima. Our algorithm was applied to two different segmentation tasks for radiographic images: lung field and clavicle segmentation. Both applications have shown that our method is effective and versatile in segmenting various anatomical structures under prior shape constraints; and it is robust to noise and local minima caused by clutter (e.g., blood vessels) and other similar structures (e.g., ribs). We believe that the proposed algorithm represents a major step in the paradigm shift to object segmentation under nonlinear shape constraints.

Estimating the effects of Cry1F Bt-maize pollen on non-target Lepidoptera using a mathematical model of exposure

PubMed Central

Perry, Joe N; Devos, Yann; Arpaia, Salvatore; Bartsch, Detlef; Ehlert, Christina; Gathmann, Achim; Hails, Rosemary S; Hendriksen, Niels B; Kiss, Jozsef; Messéan, Antoine; Mestdagh, Sylvie; Neemann, Gerd; Nuti, Marco; Sweet, Jeremy B; Tebbe, Christoph C

2012-01-01

In farmland biodiversity, a potential risk to the larvae of non-target Lepidoptera from genetically modified (GM) Bt-maize expressing insecticidal Cry1 proteins is the ingestion of harmful amounts of pollen deposited on their host plants. A previous mathematical model of exposure quantified this risk for Cry1Ab protein. We extend this model to quantify the risk for sensitive species exposed to pollen containing Cry1F protein from maize event 1507 and to provide recommendations for management to mitigate this risk. A 14-parameter mathematical model integrating small- and large-scale exposure was used to estimate the larval mortality of hypothetical species with a range of sensitivities, and under a range of simulated mitigation measures consisting of non-Bt maize strips of different widths placed around the field edge. The greatest source of variability in estimated mortality was species sensitivity. Before allowance for effects of large-scale exposure, with moderate within-crop host-plant density and with no mitigation, estimated mortality locally was <10% for species of average sensitivity. For the worst-case extreme sensitivity considered, estimated mortality locally was 99·6% with no mitigation, although this estimate was reduced to below 40% with mitigation of 24-m-wide strips of non-Bt maize. For highly sensitive species, a 12-m-wide strip reduced estimated local mortality under 1·5%, when within-crop host-plant density was zero. Allowance for large-scale exposure effects would reduce these estimates of local mortality by a highly variable amount, but typically of the order of 50-fold. Mitigation efficacy depended critically on assumed within-crop host-plant density; if this could be assumed negligible, then the estimated effect of mitigation would reduce local mortality below 1% even for very highly sensitive species. Synthesis and applications. Mitigation measures of risks of Bt-maize to sensitive larvae of non-target lepidopteran species can be effective, but depend on host-plant densities which are in turn affected by weed-management regimes. We discuss the relevance for management of maize events where cry1F is combined (stacked) with a herbicide-tolerance trait. This exemplifies how interactions between biota may occur when different traits are stacked irrespective of interactions between the proteins themselves and highlights the importance of accounting for crop management in the assessment of the ecological impact of GM plants. PMID:22496596

Multimodal Medical Image Fusion by Adaptive Manifold Filter.

PubMed

Geng, Peng; Liu, Shuaiqi; Zhuang, Shanna

2015-01-01

Medical image fusion plays an important role in diagnosis and treatment of diseases such as image-guided radiotherapy and surgery. The modified local contrast information is proposed to fuse multimodal medical images. Firstly, the adaptive manifold filter is introduced into filtering source images as the low-frequency part in the modified local contrast. Secondly, the modified spatial frequency of the source images is adopted as the high-frequency part in the modified local contrast. Finally, the pixel with larger modified local contrast is selected into the fused image. The presented scheme outperforms the guided filter method in spatial domain, the dual-tree complex wavelet transform-based method, nonsubsampled contourlet transform-based method, and four classic fusion methods in terms of visual quality. Furthermore, the mutual information values by the presented method are averagely 55%, 41%, and 62% higher than the three methods and those values of edge based similarity measure by the presented method are averagely 13%, 33%, and 14% higher than the three methods for the six pairs of source images.

A density distribution algorithm for bone incorporating local orthotropy, modal analysis and theories of cellular solids.

PubMed

Impelluso, Thomas J

2003-06-01

An algorithm for bone remodeling is presented which allows for both a redistribution of density and a continuous change of principal material directions for the orthotropic material properties of bone. It employs a modal analysis to add density for growth and a local effective strain based analysis to redistribute density. General re-distribution functions are presented. The model utilizes theories of cellular solids to relate density and strength. The code predicts the same general density distributions and local orthotropy as observed in reality.

The Hubble diagram for a system within dark energy: influence of some relevant quantities

NASA Astrophysics Data System (ADS)

Saarinen, J.; Teerikorpi, P.

2014-08-01

Aims: We study the influence of relevant quantities, including the density of dark energy (DE), to the predicted Hubble outflow around a system of galaxies. In particular, we are interested in the difference between two models: 1) the standard ΛCDM model, with the everywhere constant DE density, and 2) the "Swiss cheese model", where the Universe is as old as the standard model and the DE density is zero on short scales, including the environment of the system. Methods: We calculated the current predicted outflow patterns of dwarf galaxies around the Local Group-like system, using different values for the mass of the group, the local DE density, and the time of ejection of the dwarf galaxies, which are treated as test particles. These results are compared with the observed Hubble flow around the Local Group. Results: The predicted distance-velocity relations around galaxy groups are not very sensitive indicators of the DE density, owing to the observational scatter and the uncertainties caused by the mass used for the group and a range in the ejection times. In general, the Local Group outflow data agree with the local DE density being equal to the global one, if the Local Group mass is about 4 × 1012 M⊙; a lower mass ≲ 2 × 1012 M⊙ could suggest a zero local DE density. The dependence of the inferred DE density on the mass is a handicap in this and other common dynamical methods. This emphasizes the need to use different approaches together, for constraining the local DE density.

Effect of Nanoparticle Core Size on Polymer-Coated Gold Nanoparticle Location in Block Copolymers

NASA Astrophysics Data System (ADS)

Petrie, J. D.; Fredrickson, G. H.; Kramer, E. J.

2009-03-01

Gold nanoparticles modified by short chain polymer thiols [Au-PS] can be designed to strongly localize either in the PS domains of a polystyrene-b-poly(2-vinylpyridine) [PS-PVP] block copolymer or at the interface. The P2VP block has a stronger attractive interaction with bare gold than the PS block. Thus, when the areal chain density σ of end-attached PS chains falls below a critical areal chain density σc the Au-PS nanoparticles adsorb to the PS-b-P2VP interface. The effect of the polymer ligand molecular weight on the σc has been shown to scale as σc˜ ((R + Rg)/(R*Rg))̂2, where R is the curvature of the Au nanoparticle core radius. To test this scaling relation for σc further we are synthesizing gold nanoparticles with different core radii and will present preliminary results on σc as a function of R.

Effect of Ligand Molecular Weight and Nanoparticle Core Size on Polymer-Coated Gold Nanoparticle Location in Block Copolymers

NASA Astrophysics Data System (ADS)

Petrie, Joshua; Kim, Bumjoon; Fredrickson, Glenn; Kramer, Ed

2008-03-01

Gold nanoparticles modified by short chain polymer thiols [Au-PS] can be designed to strongly localize in either domain of a polystyrene-b-poly(2-vinylpyridine) [PS-PVP] block copolymer or at the interface. The P2VP block has a stronger attractive interaction with bare gold than the PS block. Thus, when the areal chain density σ of end-attached PS chains falls below a critical areal chain density σc the Au-PS nanoparticles adsorb to the PS-b-P2VP interface. The effect of the polymer ligand molecular weight on the σchas been shown to scale as σc˜ ((R+Rg)/(R*Rg))̂2, where R is the curvature of the Au nanoparticle core radius. To test this scaling relation for σc further we are synthesizing gold nanoparticles with different core radii and will present preliminary results on σcas a function of R.

Quantum dust magnetosonic waves with spin and exchange correlation effects

NASA Astrophysics Data System (ADS)

Maroof, R.; Mushtaq, A.; Qamar, A.

2016-01-01

Dust magnetosonic waves are studied in degenerate dusty plasmas with spin and exchange correlation effects. Using the fluid equations of magnetoplasma with quantum corrections due to the Bohm potential, temperature degeneracy, spin magnetization energy, and exchange correlation, a generalized dispersion relation is derived. Spin effects are incorporated via spin force and macroscopic spin magnetization current. The exchange-correlation potentials are used, based on the adiabatic local-density approximation, and can be described as a function of the electron density. For three different values of angle, the dispersion relation is reduced to three different modes under the low frequency magnetohydrodynamic assumptions. It is found that the effects of quantum corrections in the presence of dust concentration significantly modify the dispersive properties of these modes. The results are useful for understanding numerous collective phenomena in quantum plasmas, such as those in compact astrophysical objects (e.g., the cores of white dwarf stars and giant planets) and in plasma-assisted nanotechnology (e.g., quantum diodes, quantum free-electron lasers, etc.).

Semiconducting molecular crystals: Bulk in-gap states modified by structural and chemical defects

NASA Astrophysics Data System (ADS)

Haas, S.; Krellner, C.; Goldmann, C.; Pernstich, K. P.; Gundlach, D. J.; Batlogg, B.

2007-03-01

Charge transport in organic molecular crystals is strongly influenced by the density of localized in-gap states (traps). Thus, a profound knowledge of the defect states' origin is essential. Temperature-dependent space-charge limited current (TD-SCLC) spectroscopy was used as a powerful tool to quantitatively study the density of states (DOS) in high-quality rubrene and pentacene single crystals. In particular, changes of the DOS due to intentionally induced chemical and structural defects were monitored. For instance, the controlled exposure of pentacene and rubrene to x-ray radiation results in a broad over-all increase of the DOS. Namely, the ionizing radiation induces a variety of both chemical and structural defects. On the other hand, exposure of rubrene to UV-excited oxygen is reflected in a sharp peak in the DOS, whereas in a similar experiment with pentacene oxygen acts as a dopant, and possible defects are metastable on the time-scale of the measurement, thus leaving the extracted DOS virtually unchanged.

Solid-liquid like phase transition in a confined granular suspension

NASA Astrophysics Data System (ADS)

Sakai, Nariaki; Lechenault, Frederic; Adda Bedia, Mokhtar

We present an experimental study of a liquid-solid like phase transition in a two-dimensional granular media. Particles are placed in a vertical Hele-Show cell filled with a denser solution of cesium-chloride. Thus, when the cell is rotated around its axis, hydrostatic pressure exerts a centripetal force on the particles which confines them towards the center. This force is in competition with gravity, thus by modifying the rotation rate, it is possible to transform continuously and reversibly the sample from a disordered loose state to an ordered packed state. The system presents many similarities with thermal systems at equilibrium like density and interface fluctuations, and the transition between the two phases goes through a coexistence state, where there is nucleation and growth of locally ordered domains which are captured by the correlation function of the hexatic order parameter. We discuss the possibility to extend the grand-canonical formalism to out-of equilibrium systems, in order to uncover a state equation between the density and the pressure in the medium.

Modified Faraday cup

DOEpatents

Elmer, John W.; Teruya, Alan T.; O'Brien, Dennis W.

1996-01-01

A tomographic technique for measuring the current density distribution in electron beams using electron beam profile data acquired from a modified Faraday cup to create an image of the current density in high and low power beams. The modified Faraday cup includes a narrow slit and is rotated by a stepper motor and can be moved in the x, y and z directions. The beam is swept across the slit perpendicular thereto and controlled by deflection coils, and the slit rotated such that waveforms are taken every few degrees form 0.degree. to 360.degree. and the waveforms are recorded by a digitizing storage oscilloscope. Two-din-tensional and three-dimensional images of the current density distribution in the beam can be reconstructed by computer tomography from this information, providing quantitative information about the beam focus and alignment.

Modified Low Density Lipoprotein and Lipoprotein-Containing Circulating Immune Complexes as Diagnostic and Prognostic Biomarkers of Atherosclerosis and Type 1 Diabetes Macrovascular Disease

PubMed Central

Orekhov, Alexander N.; Bobryshev, Yuri V.; Sobenin, Igor A.; Melnichenko, Alexandra A.; Chistiakov, Dimitry A.

2014-01-01

In atherosclerosis; blood low-density lipoproteins (LDL) are subjected to multiple enzymatic and non-enzymatic modifications that increase their atherogenicity and induce immunogenicity. Modified LDL are capable of inducing vascular inflammation through activation of innate immunity; thus, contributing to the progression of atherogenesis. The immunogenicity of modified LDL results in induction of self-antibodies specific to a certain type of modified LDL. The antibodies react with modified LDL forming circulating immune complexes. Circulating immune complexes exhibit prominent immunomodulatory properties that influence atherosclerotic inflammation. Compared to freely circulating modified LDL; modified LDL associated with the immune complexes have a more robust atherogenic and proinflammatory potential. Various lipid components of the immune complexes may serve not only as diagnostic but also as essential predictive markers of cardiovascular events in atherosclerosis. Accumulating evidence indicates that LDL-containing immune complexes can also serve as biomarker for macrovascular disease in type 1 diabetes. PMID:25050779

Recent Progress in Brillouin Scattering Based Fiber Sensors

PubMed Central

Bao, Xiaoyi; Chen, Liang

2011-01-01

Brillouin scattering in optical fiber describes the interaction of an electro-magnetic field (photon) with a characteristic density variation of the fiber. When the electric field amplitude of an optical beam (so-called pump wave), and another wave is introduced at the downshifted Brillouin frequency (namely Stokes wave), the beating between the pump and Stokes waves creates a modified density change via the electrostriction effect, resulting in so-called the stimulated Brillouin scattering. The density variation is associated with a mechanical acoustic wave; and it may be affected by local temperature, strain, and vibration which induce changes in the fiber effective refractive index and sound velocity. Through the measurement of the static or dynamic changes in Brillouin frequency along the fiber one can realize a distributed fiber sensor for local temperature, strain and vibration over tens or hundreds of kilometers. This paper reviews the progress on improving sensing performance parameters like spatial resolution, sensing length limitation and simultaneous temperature and strain measurement. These kinds of sensors can be used in civil structural monitoring of pipelines, bridges, dams, and railroads for disaster prevention. Analogous to the static Bragg grating, one can write a moving Brillouin grating in fibers, with the lifetime of the acoustic wave. The length of the Brillouin grating can be controlled by the writing pulses at any position in fibers. Such gratings can be used to measure changes in birefringence, which is an important parameter in fiber communications. Applications for this kind of sensor can be found in aerospace, material processing and fine structures. PMID:22163842

Recent progress in Brillouin scattering based fiber sensors.

PubMed

Bao, Xiaoyi; Chen, Liang

2011-01-01

Brillouin scattering in optical fiber describes the interaction of an electro-magnetic field (photon) with a characteristic density variation of the fiber. When the electric field amplitude of an optical beam (so-called pump wave), and another wave is introduced at the downshifted Brillouin frequency (namely Stokes wave), the beating between the pump and Stokes waves creates a modified density change via the electrostriction effect, resulting in so-called the stimulated Brillouin scattering. The density variation is associated with a mechanical acoustic wave; and it may be affected by local temperature, strain, and vibration which induce changes in the fiber effective refractive index and sound velocity. Through the measurement of the static or dynamic changes in Brillouin frequency along the fiber one can realize a distributed fiber sensor for local temperature, strain and vibration over tens or hundreds of kilometers. This paper reviews the progress on improving sensing performance parameters like spatial resolution, sensing length limitation and simultaneous temperature and strain measurement. These kinds of sensors can be used in civil structural monitoring of pipelines, bridges, dams, and railroads for disaster prevention. Analogous to the static Bragg grating, one can write a moving Brillouin grating in fibers, with the lifetime of the acoustic wave. The length of the Brillouin grating can be controlled by the writing pulses at any position in fibers. Such gratings can be used to measure changes in birefringence, which is an important parameter in fiber communications. Applications for this kind of sensor can be found in aerospace, material processing and fine structures.

Statistical physics approach to quantifying differences in myelinated nerve fibers

PubMed Central

Comin, César H.; Santos, João R.; Corradini, Dario; Morrison, Will; Curme, Chester; Rosene, Douglas L.; Gabrielli, Andrea; da F. Costa, Luciano; Stanley, H. Eugene

2014-01-01

We present a new method to quantify differences in myelinated nerve fibers. These differences range from morphologic characteristics of individual fibers to differences in macroscopic properties of collections of fibers. Our method uses statistical physics tools to improve on traditional measures, such as fiber size and packing density. As a case study, we analyze cross–sectional electron micrographs from the fornix of young and old rhesus monkeys using a semi-automatic detection algorithm to identify and characterize myelinated axons. We then apply a feature selection approach to identify the features that best distinguish between the young and old age groups, achieving a maximum accuracy of 94% when assigning samples to their age groups. This analysis shows that the best discrimination is obtained using the combination of two features: the fraction of occupied axon area and the effective local density. The latter is a modified calculation of axon density, which reflects how closely axons are packed. Our feature analysis approach can be applied to characterize differences that result from biological processes such as aging, damage from trauma or disease or developmental differences, as well as differences between anatomical regions such as the fornix and the cingulum bundle or corpus callosum. PMID:24676146

A study of density effects in plasmas using analytical approximations for the self-consistent potential

NASA Astrophysics Data System (ADS)

Poirier, M.

2015-06-01

Density effects in ionized matter require particular attention since they modify energies, wavefunctions and transition rates with respect to the isolated-ion situation. The approach chosen in this paper is based on the ion-sphere model involving a Thomas-Fermi-like description for free electrons, the bound electrons being described by a full quantum mechanical formalism. This permits to deal with plasmas out of thermal local equilibrium, assuming only a Maxwell distribution for free electrons. For H-like ions, such a theory provides simple and rather accurate analytical approximations for the potential created by free electrons. Emphasis is put on the plasma potential rather than on the electron density, since the energies and wavefunctions depend directly on this potential. Beyond the uniform electron gas model, temperature effects may be analyzed. In the case of H-like ions, this formalism provides analytical perturbative expressions for the energies, wavefunctions and transition rates. Explicit expressions are given in the case of maximum orbital quantum number, and compare satisfactorily with results from a direct integration of the radial Schrödinger equation. Some formulas for lower orbital quantum numbers are also proposed.

Statistical physics approach to quantifying differences in myelinated nerve fibers

NASA Astrophysics Data System (ADS)

Comin, César H.; Santos, João R.; Corradini, Dario; Morrison, Will; Curme, Chester; Rosene, Douglas L.; Gabrielli, Andrea; da F. Costa, Luciano; Stanley, H. Eugene

2014-03-01

We present a new method to quantify differences in myelinated nerve fibers. These differences range from morphologic characteristics of individual fibers to differences in macroscopic properties of collections of fibers. Our method uses statistical physics tools to improve on traditional measures, such as fiber size and packing density. As a case study, we analyze cross-sectional electron micrographs from the fornix of young and old rhesus monkeys using a semi-automatic detection algorithm to identify and characterize myelinated axons. We then apply a feature selection approach to identify the features that best distinguish between the young and old age groups, achieving a maximum accuracy of 94% when assigning samples to their age groups. This analysis shows that the best discrimination is obtained using the combination of two features: the fraction of occupied axon area and the effective local density. The latter is a modified calculation of axon density, which reflects how closely axons are packed. Our feature analysis approach can be applied to characterize differences that result from biological processes such as aging, damage from trauma or disease or developmental differences, as well as differences between anatomical regions such as the fornix and the cingulum bundle or corpus callosum.

A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains.

PubMed

Liu, Yu; Zhao, Shuangliang; Wu, Jianzhong

2013-04-09

We report a site density functional theory (SDFT) based on the conventional atomistic models of water and the universality ansatz of the bridge functional. The excess Helmholtz energy functional is formulated in terms of a quadratic expansion with respect to the local density deviation from that of a uniform system and a universal functional for all higher-order terms approximated by that of a reference hard-sphere system. With the atomistic pair direct correlation functions of the uniform system calculated from MD simulation and an analytical expression for the bridge functional from the modified fundamental measure theory, the SDFT can be used to predict the structure and thermodynamic properties of water under inhomogeneous conditions with a computational cost negligible in comparison to that of brute-force simulations. The numerical performance of the SDFT has been demonstrated with the predictions of the solvation free energies of 15 molecular analogs of amino acid side chains in water represented by SPC/E, SPC, and TIP3P models. For theTIP3P model, a comparison of the theoretical predictions with MD simulation and experimental data shows agreement within 0.64 and 1.09 kcal/mol on average, respectively.

Pseudolocal tomography

DOEpatents

Katsevich, Alexander J.; Ramm, Alexander G.

1996-01-01

Local tomographic data is used to determine the location and value of a discontinuity between a first internal density of an object and a second density of a region within the object. A beam of radiation is directed in a predetermined pattern through the region of the object containing the discontinuity. Relative attenuation data of the beam is determined within the predetermined pattern having a first data component that includes attenuation data through the region. The relative attenuation data is input to a pseudo-local tomography function, where the difference between the internal density and the pseudo-local tomography function is computed across the discontinuity. The pseudo-local tomography function outputs the location of the discontinuity and the difference in density between the first density and the second density.

Pseudolocal tomography

DOEpatents

Katsevich, A.J.; Ramm, A.G.

1996-07-23

Local tomographic data is used to determine the location and value of a discontinuity between a first internal density of an object and a second density of a region within the object. A beam of radiation is directed in a predetermined pattern through the region of the object containing the discontinuity. Relative attenuation data of the beam is determined within the predetermined pattern having a first data component that includes attenuation data through the region. The relative attenuation data is input to a pseudo-local tomography function, where the difference between the internal density and the pseudo-local tomography function is computed across the discontinuity. The pseudo-local tomography function outputs the location of the discontinuity and the difference in density between the first density and the second density. 7 figs.

Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density.

PubMed

Ayers, Paul W; Parr, Robert G

2008-08-07

Higher-order global softnesses, local softnesses, and softness kernels are defined along with their hardness inverses. The local hardness equalization principle recently derived by the authors is extended to arbitrary order. The resulting hierarchy of equalization principles indicates that the electronegativity/chemical potential, local hardness, and local hyperhardnesses all are constant when evaluated for the ground-state electron density. The new equalization principles can be used to test whether a trial electron density is an accurate approximation to the true ground-state density and to discover molecules with desired reactive properties, as encapsulated by their chemical reactivity indicators.

Effect of wave localization on plasma instabilities

NASA Astrophysics Data System (ADS)

Levedahl, William Kirk

1987-10-01

The Anderson model of wave localization in random media is involved to study the effect of solar wind density turbulence on plasma processes associated with the solar type III radio burst. ISEE-3 satellite data indicate that a possible model for the type III process is the parametric decay of Langmuir waves excited by solar flare electron streams into daughter electromagnetic and ion acoustic waves. The threshold for this instability, however, is much higher than observed Langmuir wave levels because of rapid wave convection of the transverse electromagnetic daughter wave in the case where the solar wind is assumed homogeneous. Langmuir and transverse waves near critical density satisfy the Ioffe-Reigel criteria for wave localization in the solar wind with observed density fluctuations -1 percent. Numerical simulations of wave propagation in random media confirm the localization length predictions of Escande and Souillard for stationary density fluctations. For mobile density fluctuations localized wave packets spread at the propagation velocity of the density fluctuations rather than the group velocity of the waves. Computer simulations using a linearized hybrid code show that an electron beam will excite localized Langmuir waves in a plasma with density turbulence. An action principle approach is used to develop a theory of non-linear wave processes when waves are localized. A theory of resonant particles diffusion by localized waves is developed to explain the saturation of the beam-plasma instability. It is argued that localization of electromagnetic waves will allow the instability threshold to be exceeded for the parametric decay discussed above.

Deterministic control of the emission from light sources in 1D nanoporous photonic crystals (Conference Presentation)

NASA Astrophysics Data System (ADS)

Galisteo-López, Juan F.

2017-02-01

Controlling the emission of a light source demands acting on its local photonic environment via the local density of states (LDOS). Approaches to exert such control on large scale samples, commonly relying on self-assembly methods, usually lack from a precise positioning of the emitter within the material. Alternatively expensive and time consuming techniques can be used to produce samples of small dimensions where a deterministic control on emitter position can be achieved. In this work we present a full solution process approach to fabricate photonic architectures containing nano-emitters which position can be controlled with nanometer precision over squared milimiter regions. By a combination of spin and dip coating we fabricate one-dimensional (1D) nanoporous photonic crystals, which potential in different fields such as photovoltaics or sensing has been previously reported, containing monolayers of luminescent polymeric nanospheres. We demonstrate how, by modifying the position of the emitters within the photonic crystal, their emission properties (photoluminescence intensity and angular distribution) can be deterministically modified. Further, the nano-emitters can be used as a probe to study the LDOS distribution within these systems with a spatial resolution of 25 nm (provided by the probe size) carrying out macroscopic measurements over squared milimiter regions. Routes to enhance light-matter interaction in this kind of systems by combining them with metallic surfaces are finally discussed.

Finite metapopulation models with density-dependent migration and stochastic local dynamics

PubMed Central

Saether, B.-E.; Engen, S.; Lande, R.

1999-01-01

The effects of small density-dependent migration on the dynamics of a metapopulation are studied in a model with stochastic local dynamics. We use a diffusion approximation to study how changes in the migration rate and habitat occupancy affect the rates of local colonization and extinction. If the emigration rate increases or if the immigration rate decreases with local population size, a positive expected rate of change in habitat occupancy is found for a greater range of habitat occupancies than when the migration is density-independent. In contrast, the reverse patterns of density dependence in respective emigration and immigration reduce the range of habitat occupancies where the metapopulation will be viable. This occurs because density-dependent migration strongly influences both the establishment and rescue effects in the local dynamics of metapopulations.

Changes in divertor conditions in response to changing core density with RMPs

DOE PAGES

Briesemeister, Alexis R.; Ahn, Joon -Wook; Canik, John M.; ...

2017-06-07

The effects of changes in core density on divertor electron temperature, density and heat flux when resonant magnetic perturbations (RMPs) are applied are presented, notably a reduction in RMP induced secondary radial peaks in the electron temperature profile at the target plate is observed when the core density is increased, which is consistent with modeling. RMPs is used here to indicated non-axisymmetric magnetic field perturbations, created using in-vessel control coils, which have components which has at least one but typically many resonances with the rotational transform of the plasma. RMPs are found to alter inter-ELM heat flux to the divertormore » by modifying the core plasma density. It is shown that applying RMPs reduces the core density and increases the inter-ELM heat flux to both the inner and outer targets. Using gas puffing to return the core density to the pre-RMP levels more than eliminates the increase in inter-ELM heat flux, but a broadening of the heat flux to the outer target remains. These measurements were made at a single toroidal location, but the peak in the heat flux profile was found near the outer strike point where simulations indicate little toroidal variation should exist and tangentially viewing diagnostics showed no evidence of strong asymmetries. In experiments where divertor Thomson scattering measurements were available it is shown that, local secondary peaks in the divertor electron temperature profile near the target plate are reduced as the core density is increased, while peaks in the divertor electron density profile near the target are increased. Furthermore, these trends observed in the divertor electron temperature and density are qualitatively reproduced by scanning the upstream density in EMC3-Eirene modeling. Measurements are presented showing that higher densities are needed to induce detachment of the outer strike point in a case where an increase in electron temperature, likely due to a change in MHD activity, is seen after RMPs are applied.« less

Changes in divertor conditions in response to changing core density with RMPs

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

Briesemeister, Alexis R.; Ahn, Joon -Wook; Canik, John M.

The effects of changes in core density on divertor electron temperature, density and heat flux when resonant magnetic perturbations (RMPs) are applied are presented, notably a reduction in RMP induced secondary radial peaks in the electron temperature profile at the target plate is observed when the core density is increased, which is consistent with modeling. RMPs is used here to indicated non-axisymmetric magnetic field perturbations, created using in-vessel control coils, which have components which has at least one but typically many resonances with the rotational transform of the plasma. RMPs are found to alter inter-ELM heat flux to the divertormore » by modifying the core plasma density. It is shown that applying RMPs reduces the core density and increases the inter-ELM heat flux to both the inner and outer targets. Using gas puffing to return the core density to the pre-RMP levels more than eliminates the increase in inter-ELM heat flux, but a broadening of the heat flux to the outer target remains. These measurements were made at a single toroidal location, but the peak in the heat flux profile was found near the outer strike point where simulations indicate little toroidal variation should exist and tangentially viewing diagnostics showed no evidence of strong asymmetries. In experiments where divertor Thomson scattering measurements were available it is shown that, local secondary peaks in the divertor electron temperature profile near the target plate are reduced as the core density is increased, while peaks in the divertor electron density profile near the target are increased. Furthermore, these trends observed in the divertor electron temperature and density are qualitatively reproduced by scanning the upstream density in EMC3-Eirene modeling. Measurements are presented showing that higher densities are needed to induce detachment of the outer strike point in a case where an increase in electron temperature, likely due to a change in MHD activity, is seen after RMPs are applied.« less

Low Temperature and Modified Atmosphere: Hurdles for Antibiotic Resistance Transfer?

PubMed

Van Meervenne, Eva; Van Coillie, Els; Van Weyenberg, Stephanie; Boon, Nico; Herman, Lieve; Devlieghere, Frank

2015-12-01

Food is an important dissemination route for antibiotic-resistant bacteria. Factors used during food production and preservation may contribute to the transfer of antibiotic resistance genes, but research on this subject is scarce. In this study, the effect of temperature (7 to 37°C) and modified atmosphere packaging (air, 50% CO2-50% N2, and 100% N2) on antibiotic resistance transfer from Lactobacillus sakei subsp. sakei to Listeria monocytogenes was evaluated. Filter mating was performed on nonselective agar plates with high-density inocula. A more realistic setup was created by performing modified atmosphere experiments on cooked ham using high-density and low-density inocula. Plasmid transfer was observed between 10 and 37°C, with plasmid transfer also observed at 7°C during a prolonged incubation period. When high-density inocula were used, transconjugants were detected, both on agar plates and cooked ham, under the three atmospheres (air, 50% CO2-50% N2, and 100% N2) at 7°C. This yielded a median transfer ratio (number of transconjugants/number of recipients) with an order of magnitude of 10(-4) to 10(-6). With low-density inocula, transfer was only detected under the 100% N2 atmosphere after 10-day incubation at 7°C, yielding a transfer ratio of 10(-5). Under this condition, the highest bacterial density was obtained. The results indicate that low temperature and modified atmosphere packaging, two important hurdles in the food industry, do not necessarily prevent plasmid transfer from Lactobacillus sakei subsp. sakei to Listeria monocytogenes.

A study of crown development mechanisms using a shoot-based tree model and segmented terrestrial laser scanning data.

PubMed

Sievänen, Risto; Raumonen, Pasi; Perttunen, Jari; Nikinmaa, Eero; Kaitaniemi, Pekka

2018-05-24

Functional-structural plant models (FSPMs) allow simulation of tree crown development as the sum of modular (e.g. shoot-level) responses triggered by the local environmental conditions. The actual process of space filling by the crowns can be studied. Although the FSPM simulations are at organ scale, the data for their validation have usually been at more aggregated levels (whole-crown or whole-tree). Measurements made by terrestrial laser scanning (TLS) that have been segmented into elementary units (internodes) offer a phenotyping tool to validate the FSPM predictions at levels comparable with their detail. We demonstrate the testing of different formulations of crown development of Scots pine trees in the LIGNUM model using segmented TLS data. We made TLS measurements from four sample trees growing in a forest on a relatively poor soil from sapling size to mature stage. The TLS data were segmented into internodes. The segmentation also produced information on whether needles were present in the internode. We applied different formulations of crown development (flushing of buds and length of growth of new internodes) in LIGNUM. We optimized the parameter values of each formulation using genetic algorithms to observe the best fit of LIGNUM simulations to the measured trees. The fitness function in the estimation combined both tree-level characteristics (e.g. tree height and crown length) and measures of crown shape (e.g. spatial distribution of needle area). Comparison of different formulations against the data indicates that the Extended Borchert-Honda model for shoot elongation works best within LIGNUM. Control of growth by local density in the crown was important for all shoot elongation formulations. Modifying the number of lateral buds as a function of local density in the crown was the best way to accomplish density control. It was demonstrated how segmented TLS data can be used in the context of a shoot-based model to select model components.

Local re-acceleration and a modified thick target model of solar flare electrons

NASA Astrophysics Data System (ADS)

Brown, J. C.; Turkmani, R.; Kontar, E. P.; MacKinnon, A. L.; Vlahos, L.

2009-12-01

Context: The collisional thick target model (CTTM) of solar hard X-ray (HXR) bursts has become an almost “standard model” of flare impulsive phase energy transport and radiation. However, it faces various problems in the light of recent data, particularly the high electron beam density and anisotropy it involves. Aims: We consider how photon yield per electron can be increased, and hence fast electron beam intensity requirements reduced, by local re-acceleration of fast electrons throughout the HXR source itself, after injection. Methods: We show parametrically that, if net re-acceleration rates due to e.g. waves or local current sheet electric (E) fields are a significant fraction of collisional loss rates, electron lifetimes, and hence the net radiative HXR output per electron can be substantially increased over the CTTM values. In this local re-acceleration thick target model (LRTTM) fast electron number requirements and anisotropy are thus reduced. One specific possible scenario involving such re-acceleration is discussed, viz, a current sheet cascade (CSC) in a randomly stressed magnetic loop. Results: Combined MHD and test particle simulations show that local E fields in CSCs can efficiently accelerate electrons in the corona and and re-accelerate them after injection into the chromosphere. In this HXR source scenario, rapid synchronisation and variability of impulsive footpoint emissions can still occur since primary electron acceleration is in the high Alfvén speed corona with fast re-acceleration in chromospheric CSCs. It is also consistent with the energy-dependent time-of-flight delays in HXR features. Conclusions: Including electron re-acceleration in the HXR source allows an LRTTM modification of the CTTM in which beam density and anisotropy are much reduced, and alleviates theoretical problems with the CTTM, while making it more compatible with radio and interplanetary electron numbers. The LRTTM is, however, different in some respects such as spatial distribution of atmospheric heating by fast electrons.

Local tobacco policy and tobacco outlet density: associations with youth smoking.

PubMed

Lipperman-Kreda, Sharon; Grube, Joel W; Friend, Karen B

2012-06-01

This study investigates the associations between local tobacco policy, tobacco outlet density, and youth smoking. A primary focus is on whether local tobacco policy moderates the relation between outlet density and youth smoking. In all, 1,491 youth (51.9% male, mean age = 14.7 years, standard deviation = 1.05) in 50 midsized California cities were surveyed through a computer-assisted telephone interview. Measures of local clean air policy and youth access policy were created based on a review of tobacco policies in these cities. Outlet density was calculated as the number of retail tobacco outlets per 10,000 persons, and city characteristics were obtained from 2000 U.S. Census data. Using multilevel regression analyses and controlling for city characteristics, tobacco outlet density was positively associated with youth smoking. No significant main effects were found for the two tobacco policy types on any of the smoking outcomes after controlling for interactions and covariates. However, statistically significant interactions were found between local clean air policy and tobacco outlet density for ever smoked and past 12-month cigarette smoking. Comparisons of simple slopes indicated that the positive associations between tobacco outlet density and youth smoking behaviors were stronger at the lowest level of local clean air policy compared with the moderate and high levels. Our results suggest that tobacco outlet density is related to youth smoking. In addition, local clean air policy may act as a moderator of relationship between tobacco outlet density and youth smoking, such that density is less important at moderate and high levels of this tobacco policy. Copyright © 2012 Society for Adolescent Health and Medicine. Published by Elsevier Inc. All rights reserved.

Modified Faraday cup

DOEpatents

Elmer, J.W.; Teruya, A.T.; O`Brien, D.W.

1996-09-10

A tomographic technique for measuring the current density distribution in electron beams using electron beam profile data acquired from a modified Faraday cup to create an image of the current density in high and low power beams is disclosed. The modified Faraday cup includes a narrow slit and is rotated by a stepper motor and can be moved in the x, y and z directions. The beam is swept across the slit perpendicular thereto and controlled by deflection coils, and the slit rotated such that waveforms are taken every few degrees from 0{degree} to 360{degree} and the waveforms are recorded by a digitizing storage oscilloscope. Two-dimensional and three-dimensional images of the current density distribution in the beam can be reconstructed by computer tomography from this information, providing quantitative information about the beam focus and alignment. 12 figs.

Perpendicular reading of single confined magnetic skyrmions

PubMed Central

Crum, Dax M.; Bouhassoune, Mohammed; Bouaziz, Juba; Schweflinghaus, Benedikt; Blügel, Stefan; Lounis, Samir

2015-01-01

Thin-film sub-5 nm magnetic skyrmions constitute an ultimate scaling alternative for future digital data storage. Skyrmions are robust noncollinear spin textures that can be moved and manipulated by small electrical currents. Here we show here a technique to detect isolated nanoskyrmions with a current perpendicular-to-plane geometry, which has immediate implications for device concepts. We explore the physics behind such a mechanism by studying the atomistic electronic structure of the magnetic quasiparticles. We investigate from first principles how the isolated skyrmion local-density-of-states which tunnels into the vacuum, when compared with the ferromagnetic background, is modified by the site-dependent spin mixing of electronic states with different relative canting angles. Local transport properties are sensitive to this effect, as we report an atomistic conductance anisotropy of up to ∼20% for magnetic skyrmions in Pd/Fe/Ir(111) thin films. In single skyrmions, engineering this spin-mixing magnetoresistance could possibly be incorporated in future magnetic storage technologies. PMID:26471957

Correlating electronic transport to atomic structures in self-assembled quantum wires.

PubMed

Qin, Shengyong; Kim, Tae-Hwan; Zhang, Yanning; Ouyang, Wenjie; Weitering, Hanno H; Shih, Chih-Kang; Baddorf, Arthur P; Wu, Ruqian; Li, An-Ping

2012-02-08

Quantum wires, as a smallest electronic conductor, are expected to be a fundamental component in all quantum architectures. The electronic conductance in quantum wires, however, is often dictated by structural instabilities and electron localization at the atomic scale. Here we report on the evolutions of electronic transport as a function of temperature and interwire coupling as the quantum wires of GdSi(2) are self-assembled on Si(100) wire-by-wire. The correlation between structure, electronic properties, and electronic transport are examined by combining nanotransport measurements, scanning tunneling microscopy, and density functional theory calculations. A metal-insulator transition is revealed in isolated nanowires, while a robust metallic state is obtained in wire bundles at low temperature. The atomic defects lead to electron localizations in isolated nanowire, and interwire coupling stabilizes the structure and promotes the metallic states in wire bundles. This illustrates how the conductance nature of a one-dimensional system can be dramatically modified by the environmental change on the atomic scale. © 2012 American Chemical Society

Chloride ions induce order-disorder transition at water-oxide interfaces

NASA Astrophysics Data System (ADS)

Deshmukh, Sanket; Kamath, Ganesh; Ramanathan, Shriram; Sankaranarayanan, Subramanian K. R. S.

2013-12-01

Water can form quasi-two-dimensional ordered layers near a solid interface. The solvation dynamics and ionic transport phenomena through this ordered water structure is of direct relevance to a variety of problems in interface science. Molecular dynamics simulations are used to study the impact of local fluctuation of the chloride ion density in the vicinity of an oxide surface on the structure and dynamics of water layers. We demonstrate that local increase in chloride ions beyond a threshold concentration near the water-MgO (100) interface introduces an order-disorder transition of this two-dimensional layered network into bulklike water, leading to increased diffusional characteristics and reduced hydrogen bonding lifetimes. We find that the extent of this order-disorder transition can be tuned by modifying the defect chemistry and nature of the underlying substrate. The kinetic fluidity resulting from order-disorder transition at high chloride ion concentration has significance for a broad range of phenomena, ranging from freezing point depression of brine to onset of aqueous corrosion.

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.

1D-Var multilayer assimilation of X-band SAR data into a detailed snowpack model

NASA Astrophysics Data System (ADS)

Phan, X. V.; Ferro-Famil, L.; Gay, M.; Durand, Y.; Dumont, M.; Morin, S.; Allain, S.; D'Urso, G.; Girard, A.

2014-10-01

The structure and physical properties of a snowpack and their temporal evolution may be simulated using meteorological data and a snow metamorphism model. Such an approach may meet limitations related to potential divergences and accumulated errors, to a limited spatial resolution, to wind or topography-induced local modulations of the physical properties of a snow cover, etc. Exogenous data are then required in order to constrain the simulator and improve its performance over time. Synthetic-aperture radars (SARs) and, in particular, recent sensors provide reflectivity maps of snow-covered environments with high temporal and spatial resolutions. The radiometric properties of a snowpack measured at sufficiently high carrier frequencies are known to be tightly related to some of its main physical parameters, like its depth, snow grain size and density. SAR acquisitions may then be used, together with an electromagnetic backscattering model (EBM) able to simulate the reflectivity of a snowpack from a set of physical descriptors, in order to constrain a physical snowpack model. In this study, we introduce a variational data assimilation scheme coupling TerraSAR-X radiometric data into the snowpack evolution model Crocus. The physical properties of a snowpack, such as snow density and optical diameter of each layer, are simulated by Crocus, fed by the local reanalysis of meteorological data (SAFRAN) at a French Alpine location. These snowpack properties are used as inputs of an EBM based on dense media radiative transfer (DMRT) theory, which simulates the total backscattering coefficient of a dry snow medium at X and higher frequency bands. After evaluating the sensitivity of the EBM to snowpack parameters, a 1D-Var data assimilation scheme is implemented in order to minimize the discrepancies between EBM simulations and observations obtained from TerraSAR-X acquisitions by modifying the physical parameters of the Crocus-simulated snowpack. The algorithm then re-initializes Crocus with the modified snowpack physical parameters, allowing it to continue the simulation of snowpack evolution, with adjustments based on remote sensing information. This method is evaluated using multi-temporal TerraSAR-X images acquired over the specific site of the Argentière glacier (Mont-Blanc massif, French Alps) to constrain the evolution of Crocus. Results indicate that X-band SAR data can be taken into account to modify the evolution of snowpack simulated by Crocus.

Bending of solitons in weak and slowly varying inhomogeneous plasma

NASA Astrophysics Data System (ADS)

Mukherjee, Abhik; Janaki, M. S.; Kundu, Anjan

2015-12-01

The bending of solitons in two dimensional plane is presented in the presence of weak and slowly varying inhomogeneous ion density for the propagation of ion acoustic soliton in unmagnetized cold plasma with isothermal electrons. Using reductive perturbation technique, a modified Kadomtsev-Petviashvili equation is obtained with a chosen unperturbed ion density profile. The exact solution of the equation shows that the phase of the solitary wave gets modified by a function related to the unperturbed inhomogeneous ion density causing the soliton to bend in the two dimensional plane, while the amplitude of the soliton remains constant.

Bending of solitons in weak and slowly varying inhomogeneous plasma

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

Mukherjee, Abhik, E-mail: abhik.mukherjee@saha.ac.in; Janaki, M. S., E-mail: ms.janaki@saha.ac.in; Kundu, Anjan, E-mail: anjan.kundu@saha.ac.in

2015-12-15

The bending of solitons in two dimensional plane is presented in the presence of weak and slowly varying inhomogeneous ion density for the propagation of ion acoustic soliton in unmagnetized cold plasma with isothermal electrons. Using reductive perturbation technique, a modified Kadomtsev-Petviashvili equation is obtained with a chosen unperturbed ion density profile. The exact solution of the equation shows that the phase of the solitary wave gets modified by a function related to the unperturbed inhomogeneous ion density causing the soliton to bend in the two dimensional plane, while the amplitude of the soliton remains constant.

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

PubMed

Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro

2017-06-14

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

Effect of wave localization on plasma instabilities. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Levedahl, William Kirk

1987-01-01

The Anderson model of wave localization in random media is involved to study the effect of solar wind density turbulence on plasma processes associated with the solar type III radio burst. ISEE-3 satellite data indicate that a possible model for the type III process is the parametric decay of Langmuir waves excited by solar flare electron streams into daughter electromagnetic and ion acoustic waves. The threshold for this instability, however, is much higher than observed Langmuir wave levels because of rapid wave convection of the transverse electromagnetic daughter wave in the case where the solar wind is assumed homogeneous. Langmuir and transverse waves near critical density satisfy the Ioffe-Reigel criteria for wave localization in the solar wind with observed density fluctuations -1 percent. Numerical simulations of wave propagation in random media confirm the localization length predictions of Escande and Souillard for stationary density fluctations. For mobile density fluctuations localized wave packets spread at the propagation velocity of the density fluctuations rather than the group velocity of the waves. Computer simulations using a linearized hybrid code show that an electron beam will excite localized Langmuir waves in a plasma with density turbulence. An action principle approach is used to develop a theory of non-linear wave processes when waves are localized. A theory of resonant particles diffusion by localized waves is developed to explain the saturation of the beam-plasma instability. It is argued that localization of electromagnetic waves will allow the instability threshold to be exceeded for the parametric decay discussed above.

Local and linear chemical reactivity response functions at finite temperature in density functional theory

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

Franco-Pérez, Marco, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340; Ayers, Paul W., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx

2015-12-28

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dualmore » descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.« less

Local and linear chemical reactivity response functions at finite temperature in density functional theory.

PubMed

Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

2015-12-28

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.

Evaluating the quality of NMR structures by local density of protons.

PubMed

Ban, Yih-En Andrew; Rudolph, Johannes; Zhou, Pei; Edelsbrunner, Herbert

2006-03-01

Evaluating the quality of experimentally determined protein structural models is an essential step toward identifying potential errors and guiding further structural refinement. Herein, we report the use of proton local density as a sensitive measure to assess the quality of nuclear magnetic resonance (NMR) structures. Using 256 high-resolution crystal structures with protons added and optimized, we show that the local density of different proton types display distinct distributions. These distributions can be characterized by statistical moments and are used to establish local density Z-scores for evaluating both global and local packing for individual protons. Analysis of 546 crystal structures at various resolutions shows that the local density Z-scores increase as the structural resolution decreases and correlate well with the ClashScore (Word et al. J Mol Biol 1999;285(4):1711-1733) generated by all atom contact analysis. Local density Z-scores for NMR structures exhibit a significantly wider range of values than for X-ray structures and demonstrate a combination of potentially problematic inflation and compression. Water-refined NMR structures show improved packing quality. Our analysis of a high-quality structural ensemble of ubiquitin refined against order parameters shows proton density distributions that correlate nearly perfectly with our standards derived from crystal structures, further validating our approach. We present an automated analysis and visualization tool for proton packing to evaluate the quality of NMR structures. 2005 Wiley-Liss, Inc.

Towards a unified description of the charge transport mechanisms in conductive atomic force microscopy studies of semiconducting polymers.

PubMed

Moerman, D; Sebaihi, N; Kaviyil, S E; Leclère, P; Lazzaroni, R; Douhéret, O

2014-09-21

In this work, conductive atomic force microscopy (C-AFM) is used to study the local electrical properties in thin films of self-organized fibrillate poly(3-hexylthiophene) (P3HT), as a reference polymer semiconductor. Depending on the geometrical confinement in the transport channel, the C-AFM current is shown to be governed either by the charge transport in the film or by the carrier injection at the tip-sample contact, leading to either bulk or local electrical characterization of the semiconducting polymer, respectively. Local I-V profiles allow discrimination of the different dominating electrical mechanisms, i.e., resistive in the transport regime and space charge limited current (SCLC) in the local regime. A modified Mott-Gurney law is analytically derived for the contact regime, taking into account the point-probe geometry of the contact and the radial injection of carriers. Within the SCLC regime, the probed depth is shown to remain below 12 nm with a lateral electrical resolution below 5 nm. This confirms that high resolution is reached in those C-AFM measurements, which therefore allows for the analysis of single organic semiconducting nanostructures. The carrier density and mobility in the volume probed under the tip under steady-state conditions are also determined in the SCLC regime.

Grazers structure the bacterial and algal diversity of aquatic metacommunities.

PubMed

Birtel, Julia; Matthews, Blake

2016-12-01

Consumers can have strong effects on the biotic and abiotic dynamics of spatially-structured ecosystems. In metacommunities, dispersing consumers can alter local assembly dynamics either directly through trophic interactions or indirectly by modifying local environmental conditions. In aquatic systems, very little is known about how key grazers, such as Daphnia, structure the microbial diversity of metacommunities and influence bacterial-mediated ecosystem functions. In an outdoor mesocosm experiment with replicate metacommunities (two 300 L mesocosms), we tested how the presence and absence of Daphnia and the initial density of the microbial community (manipulated via dilution) influenced the diversity and community structure of algae and bacteria, and several ecosystem properties (e.g., pH, dissolved substances) and functions (e.g., enzyme activity, respiration). We found that Daphnia strongly affected the local and regional diversity of both phytoplankton and bacteria, the taxonomic composition of bacterial communities, the biomass of algae, and ecosystem metabolism (i.e., respiration). Diluting the microbial inoculum (0.2-5 μm size fraction) to the metacommunities increased local phytoplankton diversity, decreased bacteria beta-diversity, and changed the relative abundance of bacterial classes. Changes in the rank abundance of different bacterial groups exhibited phylogenetic signal, implying that closely related bacteria species might share similar responses to the presence of Daphnia. © 2016 by the Ecological Society of America.

Density of Jatropha curcas Seed Oil and its Methyl Esters: Measurement and Estimations

NASA Astrophysics Data System (ADS)

Veny, Harumi; Baroutian, Saeid; Aroua, Mohamed Kheireddine; Hasan, Masitah; Raman, Abdul Aziz; Sulaiman, Nik Meriam Nik

2009-04-01

Density data as a function of temperature have been measured for Jatropha curcas seed oil, as well as biodiesel jatropha methyl esters at temperatures from above their melting points to 90 ° C. The data obtained were used to validate the method proposed by Spencer and Danner using a modified Rackett equation. The experimental and estimated density values using the modified Rackett equation gave almost identical values with average absolute percent deviations less than 0.03% for the jatropha oil and 0.04% for the jatropha methyl esters. The Janarthanan empirical equation was also employed to predict jatropha biodiesel densities. This equation performed equally well with average absolute percent deviations within 0.05%. Two simple linear equations for densities of jatropha oil and its methyl esters are also proposed in this study.

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.

Modified hoop conjecture in expanding spacetimes and primordial black hole production in FRW universe

NASA Astrophysics Data System (ADS)

Saini, Anshul; Stojkovic, Dejan

2018-05-01

According to a variant of the hoop conjecture, if we localize two particles within the Schwarzschild radius corresponding to their center of mass energy, then a black hole will form. Despite a large body of work on the formation of primordial black holes, so far this conjecture has not been generalized to expanding spacetimes. We derive a formula which gives the distance within which two particles must be localized to give a black hole, and which crucially depends on the expansion rate of the background space. In the limit of a very slow expansion, we recover the flat spacetime case. In the opposite limit of the large expansion rate when the inverse Hubble radius is smaller than the Schwarzschild radius of a "would be" black hole, the new critical distance between two particles that can make a black hole becomes equal to the particle horizon, which is just a requirement that the particles are in a causal contact. This behavior also nicely illustrates why the Big Bang singularity is not a black hole. We then use our formula to calculate the number density, energy density and production rate of black holes produced in collisions of particles. We find that though black holes might be numerous at high temperatures, they never dominate over the background radiation below the Planck temperature.

A hydrodynamic model for granular material flows including segregation effects

NASA Astrophysics Data System (ADS)

Gilberg, Dominik; Klar, Axel; Steiner, Konrad

2017-06-01

The simulation of granular flows including segregation effects in large industrial processes using particle methods is accurate, but very time-consuming. To overcome the long computation times a macroscopic model is a natural choice. Therefore, we couple a mixture theory based segregation model to a hydrodynamic model of Navier-Stokes-type, describing the flow behavior of the granular material. The granular flow model is a hybrid model derived from kinetic theory and a soil mechanical approach to cover the regime of fast dilute flow, as well as slow dense flow, where the density of the granular material is close to the maximum packing density. Originally, the segregation model has been formulated by Thornton and Gray for idealized avalanches. It is modified and adapted to be in the preferred form for the coupling. In the final coupled model the segregation process depends on the local state of the granular system. On the other hand, the granular system changes as differently mixed regions of the granular material differ i.e. in the packing density. For the modeling process the focus lies on dry granular material flows of two particle types differing only in size but can be easily extended to arbitrary granular mixtures of different particle size and density. To solve the coupled system a finite volume approach is used. To test the model the rotational mixing of small and large particles in a tumbler is simulated.

Hispanic and Immigrant Paradoxes in U.S. Breast Cancer Mortality: Impact of Neighborhood Poverty and Hispanic Density.

PubMed

Pruitt, Sandi L; Tiro, Jasmin A; Xuan, Lei; Lee, Simon J Craddock

2016-12-14

To test the Hispanic and Immigrant Paradoxes-i.e., survival advantages despite a worse risk factor profile-and the modifying role of neighborhood context, we examined associations between patient ethnicity, birthplace, neighborhood Hispanic density and neighborhood poverty among 166,254 female breast cancer patients diagnosed 1995-2009 in Texas, U.S. Of all, 79.9% were non-Hispanic White, 15.8% Hispanic U.S.-born, and 4.2% Hispanic foreign-born. We imputed birthplace for the 60.7% of Hispanics missing birthplace data using multiple imputation. Shared frailty Cox proportional hazard models (patients nested within census tracts) adjusted for age, diagnosis year, stage, grade, histology, urban/rural residence, and local mammography capacity. Whites (vs. U.S.-born Hispanics) had increased all-cause and breast cancer mortality. Foreign-born (vs. U.S.-born) Hispanics had increased all-cause and breast cancer mortality. Living in higher Hispanic density neighborhoods was generally associated with increased mortality, although associations differed slightly in magnitude and significance by ethnicity, birthplace, and neighborhood poverty. We found no evidence of an Immigrant Paradox and some evidence of a Hispanic Paradox where protective effects were limited to U.S.-born Hispanics. Contrary to prior studies, foreign birthplace and residence in higher Hispanic density neighborhoods were associated with increased mortality. More research on intersections between ethnicity, birthplace and neighborhood context are needed.

Effect of altering local protein fluctuations using artificial intelligence

NASA Astrophysics Data System (ADS)

Nishiyama, Katsuhiko

2017-03-01

The fluctuations in Arg111, a significantly fluctuating residue in cathepsin K, were locally regulated by modifying Arg111 to Gly111. The binding properties of 15 dipeptides in the modified protein were analyzed by molecular simulations, and modeled as decision trees using artificial intelligence. The decision tree of the modified protein significantly differed from that of unmodified cathepsin K, and the Arg-to-Gly modification exerted a remarkable effect on the peptide binding properties. By locally regulating the fluctuations of a protein, we may greatly alter the original functions of the protein, enabling novel applications in several fields.

Model-based local density sharpening of cryo-EM maps

PubMed Central

Jakobi, Arjen J; Wilmanns, Matthias

2017-01-01

Atomic models based on high-resolution density maps are the ultimate result of the cryo-EM structure determination process. Here, we introduce a general procedure for local sharpening of cryo-EM density maps based on prior knowledge of an atomic reference structure. The procedure optimizes contrast of cryo-EM densities by amplitude scaling against the radially averaged local falloff estimated from a windowed reference model. By testing the procedure using six cryo-EM structures of TRPV1, β-galactosidase, γ-secretase, ribosome-EF-Tu complex, 20S proteasome and RNA polymerase III, we illustrate how local sharpening can increase interpretability of density maps in particular in cases of resolution variation and facilitates model building and atomic model refinement. PMID:29058676

On the role of density and attenuation in 3D multi-parameter visco-acoustic VTI frequency-domain FWI: an OBC case study from the North Sea

NASA Astrophysics Data System (ADS)

Operto, S.; Miniussi, A.

2018-03-01

Three-dimensional frequency-domain full waveform inversion (FWI) is applied on North Sea wide-azimuth ocean-bottom cable data at low frequencies (≤ 10 Hz) to jointly update vertical wavespeed, density and quality factor Q in the visco-acoustic VTI approximation. We assess whether density and Q should be viewed as proxy to absorb artefacts resulting from approximate wave physics or are valuable for interpretation in presence of saturated sediments and gas. FWI is performed in the frequency domain to account for attenuation easily. Multi-parameter frequency-domain FWI is efficiently performed with a few discrete frequencies following a multi-scale frequency continuation. However, grouping a few frequencies during each multi-scale step is necessary to mitigate acquisition footprint and match dispersive shallow guided waves. Q and density absorb a significant part of the acquisition footprint hence cleaning the velocity model from this pollution. Low Q perturbations correlate with low velocity zones associated with soft sediments and gas cloud. However, the amplitudes of the Q perturbations show significant variations when the inversion tuning is modified. This dispersion in the Q reconstructions is however not passed on the velocity parameter suggesting that cross-talks between first-order kinematic and second-order dynamic parameters are limited. The density model shows a good match with a well log at shallow depths. Moreover, the impedance built a posteriori from the FWI velocity and density models shows a well-focused image with however local differences with the velocity model near the sea bed where density might have absorbed elastic effects. The FWI models are finally assessed against time-domain synthetic seismogram modelling performed with the same frequency-domain modelling engine used for FWI.

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

NASA Astrophysics Data System (ADS)

Duff, James

2016-10-01

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

On the role of density and attenuation in three-dimensional multiparameter viscoacoustic VTI frequency-domain FWI: an OBC case study from the North Sea

NASA Astrophysics Data System (ADS)

Operto, S.; Miniussi, A.

2018-06-01

3-D frequency-domain full waveform inversion (FWI) is applied on North Sea wide-azimuth ocean-bottom cable data at low frequencies (≤10 Hz) to jointly update vertical wave speed, density and quality factor Q in the viscoacoustic VTI approximation. We assess whether density and Q should be viewed as proxy to absorb artefacts resulting from approximate wave physics or are valuable for interpretation in the presence of soft sediments and gas cloud. FWI is performed in the frequency domain to account for attenuation easily. Multiparameter frequency-domain FWI is efficiently performed with a few discrete frequencies following a multiscale frequency continuation. However, grouping a few frequencies during each multiscale step is necessary to mitigate acquisition footprint and match dispersive shallow guided waves. Q and density absorb a significant part of the acquisition footprint hence cleaning the velocity model from this pollution. Low Q perturbations correlate with low-velocity zones associated with soft sediments and gas cloud. However, the amplitudes of the Q perturbations show significant variations when the inversion tuning is modified. This dispersion in the Q reconstructions is however not passed on the velocity parameter suggesting that cross-talks between first-order kinematic and second-order dynamic parameters are limited. The density model shows a good match with a well log at shallow depths. Moreover, the impedance built a posteriori from the FWI velocity and density models shows a well-focused image with however local differences with the velocity model near the sea bed where density might have absorbed elastic effects. The FWI models are finally assessed against time-domain synthetic seismogram modelling performed with the same frequency-domain modelling engine used for FWI.

Electronic structure of antifluorite Cu{sub 2}X (X = S, Se, Te) within the modified Becke-Johnson potential plus an on-site Coulomb U

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

Zhang, Yubo; Wang, Youwei; Xi, Lili

The traditional photon absorbers Cu{sub 2−x}X (X = S, Se, and Te) have regained significant research attention in the search of earth-abundant photovoltaic materials. These moderate- and narrow-gap materials have also been shown to exhibit excellent thermoelectric properties recently. However, semimetallic band structures with inverted band orderings are predicted for antifluorite structure Cu{sub 2}X using density functional theory with the local density approximation or the generalized gradient approximation. We find that semiconducting band structures and normal band orderings can be obtained using the modified Becke-Johnson potential plus an on-site Coulomb U (the mBJ+U approach), which is consistent with our earliermore » finding for diamond-like Cu-based multinary semiconductors [Y. Zhang, J. Zhang, W. Gao, T. A. Abtew, Y. Wang, P. Zhang, and W. Zhang, J. Chem. Phys. 139, 184706 (2013)]. The trend of the chemical bonding of Cu{sub 2}X is analyzed, which shows that the positions of the valence band maximum and conduction band minimum are strongly affected by the inter-site pd and intra-site sp hybridizations, respectively. The calculated gaps of Cu{sub 2}S and Cu{sub 2}Se still seem to be underestimated compared with experimental results. We also discuss the effects of different structural phases and Cu disordering and deficiency on the bandgaps of these materials.« less

Monitoring long-range electron transfer pathways in proteins by stimulated attosecond broadband X-ray Raman spectroscopy

DOE PAGES

Zhang, Yu; Biggs, Jason D.; Govind, Niranjan; ...

2014-10-09

In this study, long-range electron transfer (ET) plays a key role in many biological energy conversion and synthesis processes. We show that nonlinear spectroscopy with attosecond X-ray pulses provides a real time movie of the evolving oxidation states and electron densities around atoms, and can probe these processes with high spatial and temporal resolution. This is demonstrated in a simulation study of the stimulated X-ray Raman (SXRS) signals in Re-modified azurin, which had long served as a benchmark for long-range ET in proteins. Nonlinear SXRS signals are sensitive to the local electronic structure and should offer a novel window formore » long-range ET.« less

Carrier-density dependence of photoluminescence from localized states in InGaN/GaN quantum wells in nanocolumns and a thin film

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

Shimosako, N., E-mail: n-shimosako@sophia.jp; Inose, Y.; Satoh, H.

2015-11-07

We have measured and analyzed the carrier-density dependence of photoluminescence (PL) spectra and the PL efficiency of InGaN/GaN multiple quantum wells in nanocolumns and in a thin film over a wide excitation range. The localized states parameters, such as the tailing parameter, density and size of the localized states, and the mobility edge density are estimated. The spectral change and reduction of PL efficiency are explained by filling of the localized states and population into the extended states around the mobility edge density. We have also found that the nanocolumns have a narrower distribution of the localized states and amore » higher PL efficiency than those of the film sample although the In composition of the nanocolumns is higher than that of the film.« less

Variational and robust density fitting of four-center two-electron integrals in local metrics

NASA Astrophysics Data System (ADS)

Reine, Simen; Tellgren, Erik; Krapp, Andreas; Kjærgaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Høst, Stinne; Salek, Paweł

2008-09-01

Density fitting is an important method for speeding up quantum-chemical calculations. Linear-scaling developments in Hartree-Fock and density-functional theories have highlighted the need for linear-scaling density-fitting schemes. In this paper, we present a robust variational density-fitting scheme that allows for solving the fitting equations in local metrics instead of the traditional Coulomb metric, as required for linear scaling. Results of fitting four-center two-electron integrals in the overlap and the attenuated Gaussian damped Coulomb metric are presented, and we conclude that density fitting can be performed in local metrics at little loss of chemical accuracy. We further propose to use this theory in linear-scaling density-fitting developments.

Variational and robust density fitting of four-center two-electron integrals in local metrics.

PubMed

Reine, Simen; Tellgren, Erik; Krapp, Andreas; Kjaergaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Host, Stinne; Salek, Paweł

2008-09-14

Density fitting is an important method for speeding up quantum-chemical calculations. Linear-scaling developments in Hartree-Fock and density-functional theories have highlighted the need for linear-scaling density-fitting schemes. In this paper, we present a robust variational density-fitting scheme that allows for solving the fitting equations in local metrics instead of the traditional Coulomb metric, as required for linear scaling. Results of fitting four-center two-electron integrals in the overlap and the attenuated Gaussian damped Coulomb metric are presented, and we conclude that density fitting can be performed in local metrics at little loss of chemical accuracy. We further propose to use this theory in linear-scaling density-fitting developments.

EEG source localization: Sensor density and head surface coverage.

PubMed

Song, Jasmine; Davey, Colin; Poulsen, Catherine; Luu, Phan; Turovets, Sergei; Anderson, Erik; Li, Kai; Tucker, Don

2015-12-30

The accuracy of EEG source localization depends on a sufficient sampling of the surface potential field, an accurate conducting volume estimation (head model), and a suitable and well-understood inverse technique. The goal of the present study is to examine the effect of sampling density and coverage on the ability to accurately localize sources, using common linear inverse weight techniques, at different depths. Several inverse methods are examined, using the popular head conductivity. Simulation studies were employed to examine the effect of spatial sampling of the potential field at the head surface, in terms of sensor density and coverage of the inferior and superior head regions. In addition, the effects of sensor density and coverage are investigated in the source localization of epileptiform EEG. Greater sensor density improves source localization accuracy. Moreover, across all sampling density and inverse methods, adding samples on the inferior surface improves the accuracy of source estimates at all depths. More accurate source localization of EEG data can be achieved with high spatial sampling of the head surface electrodes. The most accurate source localization is obtained when the voltage surface is densely sampled over both the superior and inferior surfaces. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

Uptake of acetaldehyde-modified (ethylated) low-density lipoproteins by mouse peritoneal macrophages.

PubMed

Wehr, Hanna; Mirkiewicz, Ewa; Rodo, Maria; Bednarska-Makaruk, Malgorzata

2002-04-01

The uptake of acetaldehyde-modified (ethylated) low-density lipoproteins (LDLs) by murine peritoneal macrophages is described and compared with the uptake of acetylated LDLs. The fluorescent marker DiI was used. No competition between ethylated and acetylated LDLs was observed. Ethylated LDL uptake was not inhibited by polyinosinic acid or fucoidin. Our conclusion is that uptake of ethylated and acetylated LDLs can be done by two different receptors.

Fabrication of aerogel capsule, bromine-doped capsule, and modified gold cone in modified target for the Fast Ignition Realization Experiment (FIREX) Project

NASA Astrophysics Data System (ADS)

Nagai, Keiji; Yang, H.; Norimatsu, T.; Azechi, H.; Belkada, F.; Fujimoto, Y.; Fujimura, T.; Fujioka, K.; Fujioka, S.; Homma, H.; Ito, F.; Iwamoto, A.; Jitsuno, T.; Kaneyasu, Y.; Nakai, M.; Nemoto, N.; Saika, H.; Shimoyama, T.; Suzuki, Y.; Yamanaka, K.; Mima, K.

2009-09-01

The development of target fabrication for the Fast Ignition Realization EXperiment (FIREX) Project is described in this paper. For the first stage of the FIREX Project (FIREX-I), the previously designed target has been modified by using a bromine-doped ablator and coating the inner gold cone with a low-density material. A high-quality bromine-doped capsule without vacuoles was fabricated from bromine-doped deuterated polystyrene. The gold surface was coated with a low-density material by electrochemical plating. For the cryogenic fuel target, a brand new type of aerogel material, phloroglucinol/formaldehyde (PF), was investigated and encapsulated to meet the specifications of 500 µm diameter and 20 µm thickness, with 30 nm nanopores. Polystyrene-based low-density materials were investigated and the relationship between the crosslinker content and the nanopore structure was observed.

Non-local bias in the halo bispectrum with primordial non-Gaussianity

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

Tellarini, Matteo; Ross, Ashley J.; Wands, David

2015-07-01

Primordial non-Gaussianity can lead to a scale-dependent bias in the density of collapsed halos relative to the underlying matter density. The galaxy power spectrum already provides constraints on local-type primordial non-Gaussianity complementary those from the cosmic microwave background (CMB), while the bispectrum contains additional shape information and has the potential to outperform CMB constraints in future. We develop the bias model for the halo density contrast in the presence of local-type primordial non-Gaussianity, deriving a bivariate expansion up to second order in terms of the local linear matter density contrast and the local gravitational potential in Lagrangian coordinates. Nonlinear evolutionmore » of the matter density introduces a non-local tidal term in the halo model. Furthermore, the presence of local-type non-Gaussianity in the Lagrangian frame leads to a novel non-local convective term in the Eulerian frame, that is proportional to the displacement field when going beyond the spherical collapse approximation. We use an extended Press-Schechter approach to evaluate the halo mass function and thus the halo bispectrum. We show that including these non-local terms in the halo bispectra can lead to corrections of up to 25% for some configurations, on large scales or at high redshift.« less

Nucleon localization and fragment formation in nuclear fission

DOE PAGES

Zhang, C. L.; Schuetrumpf, B.; Nazarewicz, W.

2016-12-27

An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate α-cluster structures in light nuclei. Compared to the local nucleonic densities, the nucleon localization function has been shown to be an excellent indicator of shell effects and cluster correlations. In this work, using the spatial nucleon localization measure, we investigated the emergence of fragments in fissioning heavy nuclei using the self-consistent energy density functional method with a quantified energy density functional optimized for fission studies. We studied the particle densities and spatial nucleonmore » localization distributions along the fission pathways of 264Fm, 232Th, and 240Pu. We demonstrated that the fission fragments were formed fairly early in the evolution, well before scission. To illustrate the usefulness of the localization measure, we showed how the hyperdeformed state of 232Th could be understood in terms of a quasimolecular state made of 132Sn and 100Zr fragments. Compared to nucleonic distributions, the nucleon localization function more effectively quantifies nucleonic clustering: its characteristic oscillating pattern, traced back to shell effects, is a clear fingerprint of cluster/fragment configurations. This is of particular interest for studies of fragment formation and fragment identification in fissioning nuclei.« less

The spatial dynamics of ecosystem engineers.

PubMed

Franco, Caroline; Fontanari, José F

2017-10-01

The changes on abiotic features of ecosystems have rarely been taken into account by population dynamics models, which typically focus on trophic and competitive interactions between species. However, understanding the population dynamics of organisms that must modify their habitats in order to survive, the so-called ecosystem engineers, requires the explicit incorporation of abiotic interactions in the models. Here we study a model of ecosystem engineers that is discrete both in space and time, and where the engineers and their habitats are arranged in patches fixed to the sites of regular lattices. The growth of the engineer population is modeled by Ricker equation with a density-dependent carrying capacity that is given by the number of modified habitats. A diffusive dispersal stage ensures that a fraction of the engineers move from their birth patches to neighboring patches. We find that dispersal influences the metapopulation dynamics only in the case that the local or single-patch dynamics exhibit chaotic behavior. In that case, it can suppress the chaotic behavior and avoid extinctions in the regime of large intrinsic growth rate of the population. Copyright © 2017 Elsevier Inc. All rights reserved.

Characteristics of dielectric properties and conduction mechanism of TlInS2:Cu single crystals

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Ali, H. A. M.; El-Zaidia, E. F. M.

2013-12-01

Single crystals of TlInS2:Cu were grown by the modified Bridgman method. The dielectric behavior of TlInS2:Cu was investigated using the impedance spectroscopy technique. The real (ε1), imaginary (ε2) parts of complex dielectric permittivity and ac conductivity were measured in the frequency range (42-2×105) Hz with a variation of temperature in the range from 291 K to 483 K. The impedance data were presented in Nyquist diagrams for different temperatures. The frequency dependence of σtot (ω) follows the Jonscher's universal dynamic law with the relation σtot (ω)=σdc+Aωs, (where s is the frequency exponent). The mechanism of the ac charge transport across the layers of TlInS2:Cu single crystals was referred to the hopping over localized states near the Fermi level. The examined system exhibits temperature dependence of σac (ω), which showed a linear increase with the increase in temperature at different frequencies. Some parameters were calculated as: the density of localized states near the Fermi level, NF, the average time of charge carrier hopping between localized states, τ, and the average hopping distance, R.

Scalability enhancement of AODV using local link repairing

NASA Astrophysics Data System (ADS)

Jain, Jyoti; Gupta, Roopam; Bandhopadhyay, T. K.

2014-09-01

Dynamic change in the topology of an ad hoc network makes it difficult to design an efficient routing protocol. Scalability of an ad hoc network is also one of the important criteria of research in this field. Most of the research works in ad hoc network focus on routing and medium access protocols and produce simulation results for limited-size networks. Ad hoc on-demand distance vector (AODV) is one of the best reactive routing protocols. In this article, modified routing protocols based on local link repairing of AODV are proposed. Method of finding alternate routes for next-to-next node is proposed in case of link failure. These protocols are beacon-less, means periodic hello message is removed from the basic AODV to improve scalability. Few control packet formats have been changed to accommodate suggested modification. Proposed protocols are simulated to investigate scalability performance and compared with basic AODV protocol. This also proves that local link repairing of proposed protocol improves scalability of the network. From simulation results, it is clear that scalability performance of routing protocol is improved because of link repairing method. We have tested protocols for different terrain area with approximate constant node densities and different traffic load.

On non-local energy transfer via zonal flow in the Dimits shift

DOE PAGES

St-Onge, Denis A.

2017-10-10

The two-dimensional Terry–Horton equation is shown to exhibit the Dimits shift when suitably modified to capture both the nonlinear enhancement of zonal/drift-wave interactions and the existence of residual Rosenbluth–Hinton states. This phenomenon persists through numerous simplifications of the equation, including a quasilinear approximation as well as a four-mode truncation. It is shown that the use of an appropriate adiabatic electron response, for which the electrons are not affected by the flux-averaged potential, results in anmore » $$\\boldsymbol{E}\\times \\boldsymbol{B}$$ nonlinearity that can efficiently transfer energy non-locally to length scales of the order of the sound radius. The size of the shift for the nonlinear system is heuristically calculated and found to be in excellent agreement with numerical solutions. The existence of the Dimits shift for this system is then understood as an ability of the unstable primary modes to efficiently couple to stable modes at smaller scales, and the shift ends when these stable modes eventually destabilize as the density gradient is increased. This non-local mechanism of energy transfer is argued to be generically important even for more physically complete systems.« less

Photo-Activated Localization Microscopy of Single Carbohydrate Binding Modules on Cellulose Nanofibers

NASA Astrophysics Data System (ADS)

Hor, Amy; Dagel, Daryl; Luu, Quocanh; Savaikar, Madhusudan; Ding, Shi-You; Smith, Steve

2015-03-01

Photo Activated Localization Microscopy (PALM) is used to conduct an in vivo study of the binding affinity of polysaccharide-specific Carbohydrate Binding Modules (CBMs) to insoluble cellulose substrates. Two families of CBMs, namely TrCBM1 and CtCBM3, were modified to incorporate photo-activatable mCherry fluorescent protein (PAmCherry), and exposed to highly crystalline Valonia cellulose nano-fibrils. The resulting PALM images show CBMs binding along the nano-fibril long axis in a punctuated linear array, localized with, on average, 10 nm precision. Statistical analysis of the binding events results in nearest neighbor distributions between CBMs. A comparison between TrCBM1 and CtCBM3 reveals a similarity in the nearest neighbor distribution peaks but differences in the overall binding density. The former is attributed to steric hindrance among the CBMs on the nano-fibril whereas the latter is attributed to differences in the CBMs' binding strength. These results are compared to similar distributions derived from TEM measurements of dried samples of CtCBM3-CdSs quantum dot bioconjugates and AFM images of CtCBM3-GFP bound to similar Valonia nano-fibrils. Funding provided by NSF MPS/DMR/BMAT Award # 1206908.

Numerical analysis of thermal stress and dislocation density distributions in large size multi-crystalline silicon ingots during the seeded growth process

NASA Astrophysics Data System (ADS)

Nguyen, Thi Hoai Thu; Chen, Jyh-Chen; Hu, Chieh; Chen, Chun-Hung; Huang, Yen-Hao; Lin, Huang-Wei; Yu, Andy; Hsu, Bruce

2017-06-01

In this study, a global transient numerical simulation of silicon growth from the beginning of the solidification process until the end of the cooling process is carried out modeling the growth of an 800 kg ingot in an industrial seeded directional solidification furnace. The standard furnace is modified by the addition of insulating blocks in the hot zone. The simulation results show that there is a significant decrease in the thermal stress and dislocation density in the modified model as compared to the standard one (a maximal decrease of 23% and 75% along the center line of ingot for thermal stress and dislocation density, respectively). This modification reduces the heating power consumption for solidification of the silicon melt by about 17% and shortens the growth time by about 2.5 h. Moreover, it is found that adjusting the operating conditions of modified model to obtain the lower growth rate during the early stages of the solidification process can lower dislocation density and total heater power.

In vitro characterization of peptide-modified p(AAm-co-EG/AAc) IPN-coated titanium implants.

PubMed

Barber, Thomas A; Gamble, Lara J; Castner, David G; Healy, Kevin E

2006-07-01

Interpenetrating polymer networks (IPNs) of poly(acrylamide-co-ethylene glycol/acrylic acid) [p(AAm-co-EG/AAc)] functionalized with an -Arg-Gly-Asp- containing peptide derived from rat bone sialoprotein [bsp-RGD(15)] were grafted to titanium implants in an effort to modulate osteoblast behavior in vitro. Surface characterization data were consistent with the presence of an IPN, and ligand density measurements established that the range of peptide density on the modified implants spanned three orders of magnitude (0.01-20 pmol/cm2). In vitro biological characterization of the modified implants employing the primary rat calvarial osteoblast (RCO) model resulted in the identification of a critical ligand density (0.01

Self-Interaction Error in Density Functional Theory: An Appraisal.

PubMed

Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

2018-05-03

Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

3D CFD ELECTROCHEMICAL AND HEAT TRANSFER MODEL OF AN INTERNALLY MANIFOLDED SOLID OXIDE ELECTROLYSIS CELL

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

Grant L. Hawkes; James E. O'Brien; Greg Tao

2011-11-01

A three-dimensional computational fluid dynamics (CFD) electrochemical model has been created to model high-temperature electrolysis cell performance and steam electrolysis in an internally manifolded planar solid oxide electrolysis cell (SOEC) stack. This design is being evaluated at the Idaho National Laboratory for hydrogen production from nuclear power and process heat. Mass, momentum, energy, and species conservation and transport are provided via the core features of the commercial CFD code FLUENT. A solid-oxide fuel cell (SOFC) model adds the electrochemical reactions and loss mechanisms and computation of the electric field throughout the cell. The FLUENT SOFC user-defined subroutine was modified formore » this work to allow for operation in the SOEC mode. Model results provide detailed profiles of temperature, operating potential, steam-electrode gas composition, oxygen-electrode gas composition, current density and hydrogen production over a range of stack operating conditions. Single-cell and five-cell results will be presented. Flow distribution through both models is discussed. Flow enters from the bottom, distributes through the inlet plenum, flows across the cells, gathers in the outlet plenum and flows downward making an upside-down ''U'' shaped flow pattern. Flow and concentration variations exist downstream of the inlet holes. Predicted mean outlet hydrogen and steam concentrations vary linearly with current density, as expected. Effects of variations in operating temperature, gas flow rate, oxygen-electrode and steam-electrode current density, and contact resistance from the base case are presented. Contour plots of local electrolyte temperature, current density, and Nernst potential indicate the effects of heat transfer, reaction cooling/heating, and change in local gas composition. Results are discussed for using this design in the electrolysis mode. Discussion of thermal neutral voltage, enthalpy of reaction, hydrogen production, cell thermal efficiency, cell electrical efficiency, and Gibbs free energy are discussed and reported herein.« less

Mapping the Influence of Prior Tectonism on Seismicity in the Central and Eastern US

NASA Astrophysics Data System (ADS)

Boyd, O. S.; Levandowski, W.; Ramirez-Guzman, L.; Zellman, M.; Briggs, R.

2015-12-01

From the Atlantic margin to the Rockies, most earthquakes in the central and eastern U.S. occur in ancient tectonic zones, yet many such features have been historically quiescent. If all intraplate stress were transferred from plate boundaries or bases, the stress field would be broadly uniform, with all well-oriented faults equally likely to slip. But faults are not the only product of tectonism; intrusions, metamorphism, or any number of other alterations may modify crustal and/or upper mantle density, leaving behind lithostatic pressure gradients that can locally elevate or reduce stress on faults. With data provided by Earthscope, we are working to map lithospheric density across the U.S. and to quantify gravitational body-forces using analytical and finite-element methods. Regional-scale 3D models show that gravitational forces focus seismicity and reorient principal stress both in the New Madrid seismic zone and the western Great Plains. Sedimentary fill and low elevation encourage Reelfoot Rift-normal contraction, yet along-strike variations in lower crustal density rotate body-forces beneath New Madrid to interfere constructively with far-field compression, augmenting differential stress by 5-10 MPa. On the plains of SE Colorado and SE Wyoming, the Cheraw and Wheatland/Whalen faults collocate with multiply reactivated Proterozoic sutures, enigmatic Quaternary extension, and focused seismicity with regionally anomalous NW-SE moment tensor T-axes. Earthscope data help reveal anomalously buoyant lower crust beneath each suture -­- which we hypothesize reflects hydration by Farallon slab-derived fluids that have preferentially migrated along ancient fracture networks -- that generates 10 MPa of localized suture-normal tension, consistent with geomorphic strain- and seismic stress-indicators. As continent-wide seismic models emerge from Earthscope data, we will continue to map regions where inherited structures encourage intraplate seismicity.

Study of high-performance canonical molecular orbitals calculation for proteins

NASA Astrophysics Data System (ADS)

Hirano, Toshiyuki; Sato, Fumitoshi

2017-11-01

The canonical molecular orbital (CMO) calculation can help to understand chemical properties and reactions in proteins. However, it is difficult to perform the CMO calculation of proteins because of its self-consistent field (SCF) convergence problem and expensive computational cost. To certainly obtain the CMO of proteins, we work in research and development of high-performance CMO applications and perform experimental studies. We have proposed the third-generation density-functional calculation method of calculating the SCF, which is more advanced than the FILE and direct method. Our method is based on Cholesky decomposition for two-electron integrals calculation and the modified grid-free method for the pure-XC term evaluation. By using the third-generation density-functional calculation method, the Coulomb, the Fock-exchange, and the pure-XC terms can be given by simple linear algebraic procedure in the SCF loop. Therefore, we can expect to get a good parallel performance in solving the SCF problem by using a well-optimized linear algebra library such as BLAS on the distributed memory parallel computers. The third-generation density-functional calculation method is implemented to our program, ProteinDF. To achieve computing electronic structure of the large molecule, not only overcoming expensive computation cost and also good initial guess for safe SCF convergence are required. In order to prepare a precise initial guess for the macromolecular system, we have developed the quasi-canonical localized orbital (QCLO) method. The QCLO has the characteristics of both localized and canonical orbital in a certain region of the molecule. We have succeeded in the CMO calculations of proteins by using the QCLO method. For simplified and semi-automated calculation of the QCLO method, we have also developed a Python-based program, QCLObot.

A note on coarse-grained gravity-flow deposits within proterozoic lacustrine sedimentary rocks, Transvaal sequence, South Africa

NASA Astrophysics Data System (ADS)

Eriksson, P. G.

A widely developed, thin, coarse-matrix conglomerate occurs within early Proterozoic lacustrine mudrocks in the Transvaal Sequence, South Africa. The poorly sorted tabular chert clasts, alternation of a planar clast fabric with disorientated zones, plus normal and inverse grading in the former rock type suggest deposition by density-modified grain-flow and high density turbidity currents. The lower fan-delta slope palæenvironment inferred for the conglomerate is consistent with the lacustrine interpretation for the enclosing mudrock facies. This intracratonic setting contrasts with the marine environment generally associated with density-modified grain-flow deposits.

Local density regulates migratory songbird reproductive success through effects on double-brooding and nest predation.

PubMed

Woodworth, Bradley K; Wheelwright, Nathaniel T; Newman, Amy E M; Norris, D Ryan

2017-08-01

Knowledge of the density-dependent processes that regulate animal populations is key to understanding, predicting, and conserving populations. In migratory birds, density-dependence is most often studied during the breeding season, yet we still lack a robust understanding of the reproductive traits through which density influences individual reproductive success. We used 27-yr of detailed, individual-level productivity data from an island-breeding population of Savannah sparrows Passerculus sandwichensis to evaluate effects of local and total annual population density on female reproductive success. Local density (number of neighbors within 50 m of a female's nest) had stronger effects on the number of young fledged than did total annual population density. Females nesting in areas of high local density were more likely to suffer nest predation and less likely to initiate and fledge a second clutch, which led to fewer young fledged in a season. Fledging fewer young subsequently decreased the likelihood of a female recruiting offspring into the breeding population in a subsequent year. Collectively, these results provide insight into the scale and reproductive mechanisms mediating density-dependent reproductive success and fitness in songbirds. © 2017 by the Ecological Society of America.

Effect of algal flocculation on dissolved organic matters using cationic starch modified soils.

PubMed

Shi, Wenqing; Bi, Lei; Pan, Gang

2016-07-01

Modified soils (MSs) are being increasingly used as geo-engineering materials for the sedimentation removal of cyanobacterial blooms. Cationic starch (CS) has been tested as an effective soil modifier, but little is known about its potential impacts on the treated water. This study investigated dissolved organic matters in the bloom water after algal removal using cationic starch modified soils (CS-MSs). Results showed that the dissolved organic carbon (DOC) could be decreased by CS-MS flocculation and the use of higher charge density CS yielded a greater DOC reduction. When CS with the charge density of 0.052, 0.102 and 0.293meq/g were used, DOC was decreased from 3.4 to 3.0, 2.3 and 1.7mg/L, respectively. The excitation-emission matrix fluorescence spectroscopy and UV254 analysis indicated that CS-MS exhibits an ability to remove some soluble organics, which contributed to the DOC reduction. However, the use of low charge density CS posed a potential risk of DOC increase due to the high CS loading for effective algal removal. When CS with the charge density of 0.044meq/g was used, DOC was increased from 3.4 to 3.9mg/L. This study suggested, when CS-MS is used for cyanobacterial bloom removal, the content of dissolved organic matters in the treated water can be controlled by optimizing the charge density of CS. For the settled organic matters, other measures (e.g., capping treatments using oxygen loaded materials) should be jointly applied after algal flocculation. Copyright © 2016. Published by Elsevier B.V.

Space-Based Three-Dimensional Imaging of Equatorial Plasma Bubbles: Advancing the Understanding of Ionospheric Density Depletions and Scintillation

DTIC Science & Technology

2012-03-28

Scintillation 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER Comberiate, Joseph M. 5e. TASK NUMBER 5f. WORK...bubble climatology. A tomographic reconstruction technique was modified and applied to SSUSI data to reconstruct three-dimensional cubes of ionospheric... modified and applied to SSUSI data to reconstruct three-dimensional cubes of ionospheric electron density. These data cubes allowed for 3-D imaging of

Gain measurement of a CuBr laser by means of modified amplified spontaneous emission

NASA Astrophysics Data System (ADS)

Chan, W. C.; Liu, H. P.; Yen, S. H.; Chen, W. Y.; Lin, Y. H.; Chen, W. C.

1990-05-01

A modified amplified spontaneous emission technique has been introduced to measure the radial distributions of the gain and the saturation energy density of the output of a double-discharge pulsed CuBr laser. An asymmetric distribution of the gain was obtained. With the laser tube temperature at 420 °C, the peak value of the gain and the saturation energy density are 70 db/m and 85 μJ/cm3, respectively.

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

Zhang, C. L.; Schuetrumpf, B.; Nazarewicz, W.

An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate α-cluster structures in light nuclei. Compared to the local nucleonic densities, the nucleon localization function has been shown to be an excellent indicator of shell effects and cluster correlations. In this work, using the spatial nucleon localization measure, we investigated the emergence of fragments in fissioning heavy nuclei using the self-consistent energy density functional method with a quantified energy density functional optimized for fission studies. We studied the particle densities and spatial nucleonmore » localization distributions along the fission pathways of 264Fm, 232Th, and 240Pu. We demonstrated that the fission fragments were formed fairly early in the evolution, well before scission. To illustrate the usefulness of the localization measure, we showed how the hyperdeformed state of 232Th could be understood in terms of a quasimolecular state made of 132Sn and 100Zr fragments. Compared to nucleonic distributions, the nucleon localization function more effectively quantifies nucleonic clustering: its characteristic oscillating pattern, traced back to shell effects, is a clear fingerprint of cluster/fragment configurations. This is of particular interest for studies of fragment formation and fragment identification in fissioning nuclei.« less

Spatial climate patterns explain negligible variation in strength of compensatory density feedbacks in birds and mammals.

PubMed

Herrando-Pérez, Salvador; Delean, Steven; Brook, Barry W; Cassey, Phillip; Bradshaw, Corey J A

2014-01-01

The use of long-term population data to separate the demographic role of climate from density-modified demographic processes has become a major topic of ecological investigation over the last two decades. Although the ecological and evolutionary mechanisms that determine the strength of density feedbacks are now well understood, the degree to which climate gradients shape those processes across taxa and broad spatial scales remains unclear. Intuitively, harsh or highly variable environmental conditions should weaken compensatory density feedbacks because populations are hypothetically unable to achieve or maintain densities at which social and trophic interactions (e.g., competition, parasitism, predation, disease) might systematically reduce population growth. Here we investigate variation in the strength of compensatory density feedback, from long-term time series of abundance over 146 species of birds and mammals, in response to spatial gradients of broad-scale temperature precipitation variables covering 97 localities in 28 countries. We use information-theoretic metrics to rank phylogenetic generalized least-squares regression models that control for sample size (time-series length) and phylogenetic non-independence. Climatic factors explained < 1% of the remaining variation in density-feedback strength across species, with the highest non-control, model-averaged effect sizes related to extreme precipitation variables. We could not link our results directly to other published studies, because ecologists use contrasting responses, predictors and statistical approaches to correlate density feedback and climate--at the expense of comparability in a macroecological context. Censuses of multiple populations within a given species, and a priori knowledge of the spatial scales at which density feedbacks interact with climate, seem to be necessary to determine cross-taxa variation in this phenomenon. Despite the availability of robust modelling tools, the appropriate data have not yet been gathered for most species, meaning that we cannot yet make any robust generalisations about how demographic feedbacks interact with climate.

Spatial Climate Patterns Explain Negligible Variation in Strength of Compensatory Density Feedbacks in Birds and Mammals

PubMed Central

Herrando-Pérez, Salvador; Delean, Steven; Brook, Barry W.; Cassey, Phillip; Bradshaw, Corey J. A.

2014-01-01

The use of long-term population data to separate the demographic role of climate from density-modified demographic processes has become a major topic of ecological investigation over the last two decades. Although the ecological and evolutionary mechanisms that determine the strength of density feedbacks are now well understood, the degree to which climate gradients shape those processes across taxa and broad spatial scales remains unclear. Intuitively, harsh or highly variable environmental conditions should weaken compensatory density feedbacks because populations are hypothetically unable to achieve or maintain densities at which social and trophic interactions (e.g., competition, parasitism, predation, disease) might systematically reduce population growth. Here we investigate variation in the strength of compensatory density feedback, from long-term time series of abundance over 146 species of birds and mammals, in response to spatial gradients of broad-scale temperature precipitation variables covering 97 localities in 28 countries. We use information-theoretic metrics to rank phylogenetic generalized least-squares regression models that control for sample size (time-series length) and phylogenetic non-independence. Climatic factors explained < 1% of the remaining variation in density-feedback strength across species, with the highest non-control, model-averaged effect sizes related to extreme precipitation variables. We could not link our results directly to other published studies, because ecologists use contrasting responses, predictors and statistical approaches to correlate density feedback and climate – at the expense of comparability in a macroecological context. Censuses of multiple populations within a given species, and a priori knowledge of the spatial scales at which density feedbacks interact with climate, seem to be necessary to determine cross-taxa variation in this phenomenon. Despite the availability of robust modelling tools, the appropriate data have not yet been gathered for most species, meaning that we cannot yet make any robust generalisations about how demographic feedbacks interact with climate. PMID:24618822

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

Castaño-González, E.-E.; Seña, N.; Mendoza-Estrada, V.

In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structuremore » with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.« less

Direct-current triboelectricity generation by a sliding Schottky nanocontact on MoS2 multilayers

NASA Astrophysics Data System (ADS)

Liu, Jun; Goswami, Ankur; Jiang, Keren; Khan, Faheem; Kim, Seokbeom; McGee, Ryan; Li, Zhi; Hu, Zhiyu; Lee, Jungchul; Thundat, Thomas

2018-02-01

The direct conversion of mechanical energy into electricity by nanomaterial-based devices offers potential for green energy harvesting1-3. A conventional triboelectric nanogenerator converts frictional energy into electricity by producing alternating current (a.c.) triboelectricity. However, this approach is limited by low current density and the need for rectification2. Here, we show that continuous direct-current (d.c.) with a maximum density of 106 A m-2 can be directly generated by a sliding Schottky nanocontact without the application of an external voltage. We demonstrate this by sliding a conductive-atomic force microscope tip on a thin film of molybdenum disulfide (MoS2). Finite element simulation reveals that the anomalously high current density can be attributed to the non-equilibrium carrier transport phenomenon enhanced by the strong local electrical field (105-106 V m-2) at the conductive nanoscale tip4. We hypothesize that the charge transport may be induced by electronic excitation under friction, and the nanoscale current-voltage spectra analysis indicates that the rectifying Schottky barrier at the tip-sample interface plays a critical role in efficient d.c. energy harvesting. This concept is scalable when combined with microfabricated or contact surface modified electrodes, which makes it promising for efficient d.c. triboelectricity generation.

Rickettsia 'in' and 'out': two different localization patterns of a bacterial symbiont in the same insect species.

PubMed

Caspi-Fluger, Ayelet; Inbar, Moshe; Mozes-Daube, Netta; Mouton, Laurence; Hunter, Martha S; Zchori-Fein, Einat

2011-01-01

Intracellular symbionts of arthropods have diverse influences on their hosts, and their functions generally appear to be associated with their localization within the host. The effect of localization pattern on the role of a particular symbiont cannot normally be tested since the localization pattern within hosts is generally invariant. However, in Israel, the secondary symbiont Rickettsia is unusual in that it presents two distinct localization patterns throughout development and adulthood in its whitefly host, Bemisia tabaci (B biotype). In the "scattered" pattern, Rickettsia is localized throughout the whitefly hemocoel, excluding the bacteriocytes, where the obligate symbiont Portiera aleyrodidarum and some other secondary symbionts are housed. In the "confined" pattern, Rickettsia is restricted to the bacteriocytes. We examined the effects of these patterns on Rickettsia densities, association with other symbionts (Portiera and Hamiltonella defensa inside the bacteriocytes) and on the potential for horizontal transmission to the parasitoid wasp, Eretmocerus mundus, while the wasp larvae are developing within the whitefly nymph. Sequences of four Rickettsia genes were found to be identical for both localization patterns, suggesting that they are closely related strains. However, real-time PCR analysis showed very different dynamics for the two localization types. On the first day post-adult emergence, Rickettsia densities were 21 times higher in the "confined" pattern vs. "scattered" pattern whiteflies. During adulthood, Rickettsia increased in density in the "scattered" pattern whiteflies until it reached the "confined" pattern Rickettsia density on day 21. No correlation between Rickettsia densities and Hamiltonella or Portiera densities were found for either localization pattern. Using FISH technique, we found Rickettsia in the gut of the parasitoid wasps only when they developed on whiteflies with the "scattered" pattern. The results suggest that the localization pattern of a symbiont may influence its dynamics within the host.

Transition density of one-dimensional diffusion with discontinuous drift

NASA Technical Reports Server (NTRS)

Zhang, Weijian

1990-01-01

The transition density of a one-dimensional diffusion process with a discontinuous drift coefficient is studied. A probabilistic representation of the transition density is given, illustrating the close connections between discontinuities of the drift and Brownian local times. In addition, some explicit results are obtained based on the trivariate density of Brownian motion, its occupation, and local times.

A predictive model for the tokamak density limit

DOE PAGES

Teng, Q.; Brennan, D. P.; Delgado-Aparicio, L.; ...

2016-07-28

We reproduce the Greenwald density limit, in all tokamak experiments by using a phenomenologically correct model with parameters in the range of experiments. A simple model of equilibrium evolution and local power balance inside the island has been implemented to calculate the radiation-driven thermo-resistive tearing mode growth and explain the density limit. Strong destabilization of the tearing mode due to an imbalance of local Ohmic heating and radiative cooling in the island predicts the density limit within a few percent. Furthermore, we found the density limit and it is a local edge limit and weakly dependent on impurity densities. Ourmore » results are robust to a substantial variation in model parameters within the range of experiments.« less

A sorting nexin 17-binding domain within the LRP1 cytoplasmic tail mediates receptor recycling through the basolateral sorting endosome

PubMed Central

Farfán, Pamela; Lee, Jiyeon; Larios, Jorge; Sotelo, Pablo; Bu, Guojun; Marzolo, María-Paz

2013-01-01

Sorting nexin 17 (SNX17) is an adaptor protein present in EEA1-positive sorting endosomes that promotes the efficient recycling of low-density lipoprotein receptor-related protein 1 (LRP1) to the plasma membrane through recognition of the first NPxY motif in the cytoplasmic tail of this receptor. The interaction of LRP1 with SNX17 also regulates the basolateral recycling of the receptor from the basolateral sorting endosome (BSE). In contrast, megalin, which is apically distributed in polarized epithelial cells and localizes poorly to EEA1-positive sorting endosomes, does not interact with SNX17, despite containing three NPxY motifs, indicating that this motif is not sufficient for receptor recognition by SNX17. Here, we identified a cluster of 32 amino acids within the cytoplasmic domain of LRP1 that is both necessary and sufficient for SNX17 binding. To delineate the function of this SNX17-binding domain, we generated chimeric proteins in which the SNX17-binding domain was inserted into the cytoplasmic tail of megalin. This insertion mediated the binding of megalin to SNX17 and modified the cell surface expression and recycling of megalin in non-polarized cells. However, the polarized localization of chimeric megalin was not modified in polarized MDCK cells. These results provide evidence regarding the molecular and cellular mechanisms underlying the specificity of SNX17-binding receptors and the restricted function of SNX17 in the BSE. PMID:23593972

Density Functionals of Chemical Bonding

PubMed Central

Putz, Mihai V.

2008-01-01

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems. PMID:19325846

Critical desertification transition in semi-arid ecosystems: The role of local facilitation and colonization rate

NASA Astrophysics Data System (ADS)

Corrado, Raffaele; Cherubini, Anna Maria; Pennetta, Cecilia

2015-05-01

In this work we study the effect of two different ecological mechanisms on the desertification transition in arid or semi-arid ecosystems, modeled by a stochastic cellular automaton. Namely we consider the role of the facilitation mechanism, i.e. the local positive effects of plants on their neighborhood and of colonization factors, such as seed production, survival and germination probabilities. Within the model, the strength of these two mechanisms is determined by the parameters f and b, respectively controlling the rates of the recovery and colonization processes. In particular we focus on the full desertification transition occurring at increasing value of the mortality rate m and we discuss how the values of f and b affect the critical mortality mc , the critical exponents β and γσ‧, determining the power-law scaling of the average vegetation density and of the root-mean-square deviation of the density fluctuations, and the character of the transition: continuous or abrupt. We show that mc strongly depends on both f and b, a dependence which accounts for the higher resilience of the ecosystems to external stresses as a consequence of an increased effectiveness of positive feedback effects. On the other hand, concerning the value of the exponents and the character of the transition, our results point out that both these features are unaffected by changes in the strength of the local facilitation. Viceversa, we show that an increase of the colonization factor b significantly modifies the values of the exponents and the order of the transition, changing a continuous transition into an abrupt one. We explain these results in terms of the different range of the interactions characterizing facilitation and colonization mechanisms.

Reconstructing f(R) modified gravity with dark energy parametrization

NASA Astrophysics Data System (ADS)

Morita, Masaaki; Takahashi, Hirotaka

2014-03-01

We demonstrate the reconstruction of f(R) modified gravity theory with late-time accelerated cosmic expansion. A second-order differential equation for Lagrangian density is obtained from the field equation, and is solved as a function of the cosmic scale factor in two cases. First we begin with the case of a wCDM cosmological model, in which a dark-energy equation-of-state parameter w is constant, for simplicity. Next we extend the method to a case in which the parameter w is epoch-dependent and is expressed as the Chevallier-Polarski-Linder parametrization. Thus we can represent Lagrangian density of f(R) modified gravity theory in terms of dark energy parameters.

The Research of EAST Pedestal Structure and Preliminary Application

NASA Astrophysics Data System (ADS)

Wang, Tengfei; Zang, Qing; Han, Xiaofeng; Xiao, Shumei; Hu, Ailan; Zhao, Junyu

2016-10-01

The pedestal characteristic is an important basis for high confinement mode (H-mode) research. Because of the finite spatial resolution of Thomson scattering (TS) diagnostic on Experimental Advanced Superconducting Tokamak (EAST), it is necessary to characterize the pedestal with a suitable functional form. Based on simulated and experimental data of EAST, it is shown that the two-line method with a bilinear fitting has better reproducibility of pedestal parameters than hyperbolic tangent (tanh) and modified hyperbolic tangent (mtanh) methods. This method has been applied to EAST type I edge localized mode (ELM) discharges, and the electron pedestal density is found to be proportional to the line-averaged density and the edge pressure gradient is found to be proportional to the pedestal pressure. Furthermore, the ion poloidal gyro-radius has been identified as the suitable parameter to describe the pedestal pressure width. supported by National Natural Science Foundation of China (Nos. 11275233 and 11405206), and the National Magnetic Confinement Fusion Science Program of China (No. 2013GB112003), and Science Foundation of Institute of Plasma Physics, Chinese Academy of Sciences (No. DSJJ-15-JC01)

Laser-induced fast fusion of gold nanoparticle-modified polyelectrolyte microcapsules.

PubMed

Wu, Yingjie; Frueh, Johannes; Si, Tieyan; Möhwald, Helmuth; He, Qiang

2015-02-07

In this study we investigated the effect of laser-induced membrane fusion of polyelectrolyte multilayer (PEM) based microcapsules bearing surface-attached gold nanoparticles (AuNPs) in aqueous media. We demonstrate that a dense coating of the capsules with AuNPs leads to enhanced light absorption, causing an increase of local temperature. This enhances the migration of polyelectrolytes within the PEMs and thus enables a complete fusion of two or more capsules. The encapsulated substances can achieve complete merging upon short-term laser irradiation (30 s, 30 mW @ 650 nm). The whole fusion process is followed by optical microscopy and scanning electron microscopy. In control experiments, microcapsules without AuNPs do not show a significant capsule fusion upon irradiation. It was also found that the duration of capsule fusion is affected by the density of AuNPs on the shell - the higher the density of AuNPs the shorter the fusion time. All these findings confirm that laser-induced microcapsule fusion is a new type of membrane fusion. This effect helps to study the interior exchange reactions of functional microcapsules, micro-reactors and drug transport across multilayers.

Half-metallic ferromagnetism in Fe, Co and Ni doped BaS: First principles calculations

NASA Astrophysics Data System (ADS)

Maurya, Savita; Sharma, Ramesh; Bhamu, K. C.

2018-04-01

The first principle investigation of structural, electronic, magnetic and optical properties of Ba1-xTMxS (x = 0.25) have been done using FPLAW method within the density functional theory (DFT) using generalized gradient approximation (GGA) for exchange correlation potential using two different functionals which are the PBE-sol and the modified Becke and Johnson local (spin) density approximation (mBJLDA). It was found that mBJLDA functional offer better account for the electronic structure of the Fe, Co and Ni-doped BaS. It was also observed that Fe/Co/Ni d, S p and Ba d states play a major role in determining the electronic properties of this alloy system. Investigation results shows that Ba0.75(Fe/Co/Ni)0.25S is ferromagnetic with magnetic moment of 3.72 µB, 2.73908 µB and 1.74324 µB at Fe, Co and Ni sites respectively. Complex dielectric constant ɛ(ω) and normal incidence reflectivity R(ω) are also been investigate for broad range of photon energies. These results are compared with the some reported existing experimental values.

Structural and configurational properties of nanoconfined monolayer ice from first principles

PubMed Central

Corsetti, Fabiano; Matthews, Paul; Artacho, Emilio

2016-01-01

Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined to a quasi-2D monolayer by a featureless, chemically neutral potential, in order to characterize its intrinsic behaviour. We use density-functional theory simulations with a non-local van der Waals density functional. An ab initio random structure search reveals all the energetically competitive monolayer configurations to belong to only two of the previously-identified families, characterized by a square or honeycomb hydrogen-bonding network, respectively. We discuss the modified ice rules needed for each network, and propose a simple point dipole 2D lattice model that successfully explains the energetics of the square configurations. All identified stable phases for both networks are found to be non-polar (but with a topologically non-trivial texture for the square) and, hence, non-ferroelectric, in contrast to previous predictions from a five-site empirical force-field model. Our results are in good agreement with very recently reported experimental observations. PMID:26728125

Structural and configurational properties of nanoconfined monolayer ice from first principles

NASA Astrophysics Data System (ADS)

Corsetti, Fabiano; Matthews, Paul; Artacho, Emilio

2016-01-01

Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined to a quasi-2D monolayer by a featureless, chemically neutral potential, in order to characterize its intrinsic behaviour. We use density-functional theory simulations with a non-local van der Waals density functional. An ab initio random structure search reveals all the energetically competitive monolayer configurations to belong to only two of the previously-identified families, characterized by a square or honeycomb hydrogen-bonding network, respectively. We discuss the modified ice rules needed for each network, and propose a simple point dipole 2D lattice model that successfully explains the energetics of the square configurations. All identified stable phases for both networks are found to be non-polar (but with a topologically non-trivial texture for the square) and, hence, non-ferroelectric, in contrast to previous predictions from a five-site empirical force-field model. Our results are in good agreement with very recently reported experimental observations.

Multiparticle states in deformed special relativity

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

Hossenfelder, S.

2007-05-15

We investigate the properties of multiparticle states in deformed special relativity (DSR). Starting from the Lagrangian formalism with an energy dependent metric, the conserved Noether current can be derived which is additive in the usual way. The integrated Noether current had previously been discarded as a conserved quantity, because it was correctly realized that it does no longer obey the DSR transformations. We identify the reason for this mismatch in the fact that DSR depends only on the extensive quantity of total four momentum instead of the energy-momentum densities as would be appropriate for a field theory. We argue thatmore » the reason for the failure of DSR to reproduce the standard transformation behavior in the well established limits is due to the missing sensitivity to the volume inside which energy is accumulated. We show that the soccer-ball problem is absent if one formulates DSR instead for the field densities. As a consequence, estimates for predicted effects have to be corrected by many orders of magnitude. Further, we derive that the modified quantum field theory implies a locality bound.« less

Modeling Fence Location and Density at a Regional Scale for Use in Wildlife Management

PubMed Central

Poor, Erin E.; Jakes, Andrew; Loucks, Colby; Suitor, Mike

2014-01-01

Barbed and woven wire fences, common structures across western North America, act as impediments to wildlife movements. In particular, fencing influences pronghorn (Antilocapra americana) daily and seasonal movements, as well as modifying habitat selection. Because of fencing's impacts to pronghorn and other wildlife, it is a potentially important factor in both wildlife movement and habitat selection models. At this time, no geospatial fencing data is available at regional scales. Consequently, we constructed a regional fence model using a series of land tenure assumptions for the Hi-Line region of northern Montana – an area consisting of 13 counties over 103,400 km2. Randomized 3.2 km long transects (n = 738) on both paved and unpaved roads were driven to collect information on habitat, fence densities and fence type. Using GIS, we constructed a fence location and a density model incorporating ownership, size, neighboring parcels, township boundaries and roads. Local knowledge of land ownership and land use assisted in improving the final models. We predict there is greater than 263,300 km of fencing in the Hi-Line region, with a maximum density of 6.8 km of fencing per km2 and mean density of 2.4 km of fencing per km2. Using field data to assess model accuracy, Cohen's Kappa was measured at 0.40. On-the-ground fence modification or removal could be prioritized by identifying high fence densities in critical wildlife areas such as pronghorn migratory pathways or sage grouse lekking habitat. Such novel fence data can assist wildlife and land managers to assess effects of anthropogenic features to wildlife at various scales; which in turn may help conserve declining grassland species and overall ecological functionality. PMID:24416180

Density functional theory for the description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations.

PubMed

Malheiro, Carine; Mendiboure, Bruno; Plantier, Frédéric; Blas, Felipe J; Miqueu, Christelle

2014-04-07

As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid Theory for potential of Variable Range (SAFT-VR) and a Non-Local Density Functional Theory (NLDFT) with Weighted Density Approximations (WDA). The well-known Modified Fundamental Measure Theory is used to describe the inhomogeneous hard-sphere contribution as a reference for the monomer and two WDA approaches are developed for the dispersive terms from the high-temperature Barker and Henderson perturbation expansion. The first approach extends the dispersive contributions using the scalar and vector weighted densities introduced in the Fundamental Measure Theory (FMT) and the second one uses a coarse-grained (CG) approach with a unique weighted density. To test the accuracy of this new NLDFT/SAFT-VR coupling, the two versions of the theoretical model are compared with Grand Canonical Monte Carlo (GCMC) molecular simulations using the same molecular model. Only the version with the "CG" approach for the dispersive terms provides results in excellent agreement with GCMC calculations in a wide range of conditions while the "FMT" extension version gives a good representation solely at low pressures. Hence, the "CG" version of the theoretical model is used to reproduce methane adsorption isotherms in a Carbon Molecular Sieve and compared with experimental data after a characterization of the material. The whole results show an excellent agreement between modeling and experiments. Thus, through a complete and consistent comparison both with molecular simulations and with experimental data, the NLDFT/SAFT-VR theory has been validated for the description of monomers.

LINER galaxy properties and the local environment

NASA Astrophysics Data System (ADS)

Coldwell, Georgina V.; Alonso, Sol; Duplancic, Fernanda; Mesa, Valeria

2018-05-01

We analyse the properties of a sample of 5560 low-ionization nuclear emission-line region (LINER) galaxies selected from SDSS-DR12 at low red shift, for a complete range of local density environments. The host LINER galaxies were studied and compared with a well-defined control sample of 5553 non-LINER galaxies matched in red shift, luminosity, morphology and local density. By studying the distributions of galaxy colours and the stellar age population, we find that LINERs are redder and older than the control sample over a wide range of densities. In addition, LINERs are older than the control sample, at a given galaxy colour, indicating that some external process could have accelerated the evolution of the stellar population. The analysis of the host properties shows that the control sample exhibits a strong relation between colours, ages and the local density, while more than 90 per cent of the LINERs are redder and older than the mean values, independently of the neighbourhood density. Furthermore, a detailed study in three local density ranges shows that, while control sample galaxies are redder and older as a function of stellar mass and density, LINER galaxies mismatch the known morphology-density relation of galaxies without low-ionization features. The results support the contribution of hot and old stars to the low-ionization emission although the contribution of nuclear activity is not discarded.

An association of magnetospheric whistler dispersion characteristics with changes in local plasma density.

NASA Technical Reports Server (NTRS)

Scarf, F. L.; Chappell, C. R.

1973-01-01

We use OGO 5 measurements made within the plasmapause on May 15, 1969, to investigate the possible association between changes in lightning whistler dispersion characteristics and local density fluctuations. It is shown that groups of whistlers with relatively constant dispersions tended to be detected in regions where the local ion concentration was significantly enhanced. It is assumed that these local density fluctuations represent characteristics of large-scale field-aligned variations. The results are then compared with ray refraction estimates appropriate for low-frequency whistler mode propagation (wave components with frequencies comparable to the local lower hybrid frequency) in a nonuniform medium.

On the mechanism of self gravitating Rossby interfacial waves in proto-stellar accretion discs

NASA Astrophysics Data System (ADS)

Yellin-Bergovoy, Ron; Heifetz, Eyal; Umurhan, Orkan M.

2016-05-01

The dynamical response of edge waves under the influence of self-gravity is examined in an idealised two-dimensional model of a proto-stellar disc, characterised in steady state as a rotating vertically infinite cylinder of fluid with constant density except for a single density interface at some radius ?. The fluid in basic state is prescribed to rotate with a Keplerian profile ? modified by some additional azimuthal sheared flow. A linear analysis shows that there are two azimuthally propagating edge waves, kin to the familiar Rossby waves and surface gravity waves in terrestrial studies, which move opposite to one another with respect to the local basic state rotation rate at the interface. Instability only occurs if the radial pressure gradient is opposite to that of the density jump (unstably stratified) where self-gravity acts as a wave stabiliser irrespective of the stratification of the system. The propagation properties of the waves are discussed in detail in the language of vorticity edge waves. The roles of both Boussinesq and non-Boussinesq effects upon the stability and propagation of these waves with and without the inclusion of self-gravity are then quantified. The dynamics involved with self-gravity non-Boussinesq effect is shown to be a source of vorticity production where there is a jump in the basic state density In addition, self-gravity also alters the dynamics via the radial main pressure gradient, which is a Boussinesq effect. Further applications of these mechanical insights are presented in the conclusion including the ways in which multiple density jumps or gaps may or may not be stable.

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

PubMed

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

2013-10-22

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

Viscosity and density of methanol/water mixtures at low temperatures

NASA Technical Reports Server (NTRS)

Austin, J. G.; Kurata, F.; Swift, G. W.

1968-01-01

Viscosity and density are measured at low temperatures for three methanol/water mixtures. Viscosity is determined by a modified falling cylinder method or a calibrated viscometer. Density is determined by the volume of each mixture contained in a calibrated glass cell placed in a constant-temperature bath.

Evaluation of a Modified Pamidronate Protocol for the Treatment of Osteogenesis Imperfecta.

PubMed

Palomo, Telma; Andrade, Maria C; Peters, Barbara S E; Reis, Fernanda A; Carvalhaes, João Tomás A; Glorieux, Francis H; Rauch, Frank; Lazaretti-Castro, Marise

2016-01-01

Intravenous pamidronate is widely used to treat children with osteogenesis imperfecta (OI). In a well-studied protocol ('standard protocol'), pamidronate is given at a daily dose of 1 mg per kg body weight over 4 h on 3 successive days; infusion cycles are repeated every 4 months. Here, we evaluated renal safety of a simpler protocol for intravenous pamidronate infusions (2 mg per kg body weight given in a single infusion over 2 h, repeated every 4 months; 'modified protocol'). Results of 18 patients with OI types I, III, or IV treated with the modified protocol for 12 months were compared to 18 historic controls, treated with standard protocol. In the modified protocol, mild transient post-infusion increases in serum creatinine were found during each infusion but after 12 months serum creatinine remained similar from baseline [0.40 mg/dl (SD: 0.13)] to the end of the study [0.41 mg/dl (SD: 0.11)] (P = 0.79). The two protocols led to similar changes in serum creatinine during the first pamidronate infusion [modified protocol: +2% (SD: 21%); standard protocol: -3% (SD: 8%); P = 0.32]. Areal lumbar spine bone mineral density Z-scores increased from -2.7 (SD: 1.5) to -1.8 (SD: 1.4) with the modified protocol, and from -4.1 (SD: 1.4) to -3.1 (SD: 1.1) with standard protocol (P = 0.68 for group differences in bone density Z-score changes). The modified pamidronate protocol is safe and may have similar effects on bone density as the standard pamidronate protocol. More studies are needed with longer follow-up to prove anti-fracture efficacy.

Nearest neighbor-density-based clustering methods for large hyperspectral images

NASA Astrophysics Data System (ADS)

Cariou, Claude; Chehdi, Kacem

2017-10-01

We address the problem of hyperspectral image (HSI) pixel partitioning using nearest neighbor - density-based (NN-DB) clustering methods. NN-DB methods are able to cluster objects without specifying the number of clusters to be found. Within the NN-DB approach, we focus on deterministic methods, e.g. ModeSeek, knnClust, and GWENN (standing for Graph WatershEd using Nearest Neighbors). These methods only require the availability of a k-nearest neighbor (kNN) graph based on a given distance metric. Recently, a new DB clustering method, called Density Peak Clustering (DPC), has received much attention, and kNN versions of it have quickly followed and showed their efficiency. However, NN-DB methods still suffer from the difficulty of obtaining the kNN graph due to the quadratic complexity with respect to the number of pixels. This is why GWENN was embedded into a multiresolution (MR) scheme to bypass the computation of the full kNN graph over the image pixels. In this communication, we propose to extent the MR-GWENN scheme on three aspects. Firstly, similarly to knnClust, the original labeling rule of GWENN is modified to account for local density values, in addition to the labels of previously processed objects. Secondly, we set up a modified NN search procedure within the MR scheme, in order to stabilize of the number of clusters found from the coarsest to the finest spatial resolution. Finally, we show that these extensions can be easily adapted to the three other NN-DB methods (ModeSeek, knnClust, knnDPC) for pixel clustering in large HSIs. Experiments are conducted to compare the four NN-DB methods for pixel clustering in HSIs. We show that NN-DB methods can outperform a classical clustering method such as fuzzy c-means (FCM), in terms of classification accuracy, relevance of found clusters, and clustering speed. Finally, we demonstrate the feasibility and evaluate the performances of NN-DB methods on a very large image acquired by our AISA Eagle hyperspectral imaging sensor.

Detection and Site Localization of Phosphorylcholine-Modified Peptides by NanoLC-ESI-MS/MS Using Precursor Ion Scanning and Multiple Reaction Monitoring Experiments

NASA Astrophysics Data System (ADS)

Timm, Thomas; Lenz, Christof; Merkel, Dietrich; Sadiffo, Christian; Grabitzki, Julia; Klein, Jochen; Lochnit, Guenter

2015-03-01

Phosphorylcholine (PC)-modified biomolecules like lipopolysaccharides, glycosphingolipids, and (glyco)proteins are widespread, highly relevant antigens of parasites, since this small hapten shows potent immunomodulatory capacity, which allows the establishment of long-lasting infections of the host. Especially for PC-modified proteins, structural data is rare because of the zwitterionic nature of the PC substituent, resulting in low sensitivities and unusual but characteristic fragmentation patterns. We have developed a targeted mass spectrometric approach using hybrid triple quadrupole/linear ion trap (QTRAP) mass spectrometry coupled to nanoflow chromatography for the sensitive detection of PC-modified peptides from complex proteolytic digests, and the localization of the PC-modification within the peptide backbone. In a first step, proteolytic digests are screened using precursor ion scanning for the marker ions of choline ( m/z 104.1) and phosphorylcholine ( m/z 184.1) to establish the presence of PC-modified peptides. Potential PC-modified precursors are then subjected to a second analysis using multiple reaction monitoring (MRM)-triggered product ion spectra for the identification and site localization of the modified peptides. The approach was first established using synthetic PC-modified synthetic peptides and PC-modified model digests. Following the optimization of key parameters, we then successfully applied the method to the detection of PC-peptides in the background of a proteolytic digest of a whole proteome. This methodological invention will greatly facilitate the detection of PC-substituted biomolecules and their structural analysis.

Beyond δ: Tailoring marked statistics to reveal modified gravity

NASA Astrophysics Data System (ADS)

Valogiannis, Georgios; Bean, Rachel

2018-01-01

Models which attempt to explain the accelerated expansion of the universe through large-scale modifications to General Relativity (GR), must satisfy the stringent experimental constraints of GR in the solar system. Viable candidates invoke a “screening” mechanism, that dynamically suppresses deviations in high density environments, making their overall detection challenging even for ambitious future large-scale structure surveys. We present methods to efficiently simulate the non-linear properties of such theories, and consider how a series of statistics that reweight the density field to accentuate deviations from GR can be applied to enhance the overall signal-to-noise ratio in differentiating the models from GR. Our results demonstrate that the cosmic density field can yield additional, invaluable cosmological information, beyond the simple density power spectrum, that will enable surveys to more confidently discriminate between modified gravity models and ΛCDM.

Packing microstructure and local density variations of experimental and computational pebble beds

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

Auwerda, G. J.; Kloosterman, J. L.; Lathouwers, D.

2012-07-01

In pebble bed type nuclear reactors the fuel is contained in graphite pebbles, which form a randomly stacked bed with a non-uniform packing density. These variations can influence local coolant flow and power density and are a possible cause of hotspots. To analyse local density variations computational methods are needed that can generate randomly stacked pebble beds with a realistic packing structure on a pebble-to-pebble level. We first compare various properties of the local packing structure of a computed bed with those of an image made using computer aided X-ray tomography, looking at properties in the bulk of the bedmore » and near the wall separately. Especially for the bulk of the bed, properties of the computed bed show good comparison with the scanned bed and with literature, giving confidence our method generates beds with realistic packing microstructure. Results also show the packing structure is different near the wall than in the bulk of the bed, with pebbles near the wall forming ordered layers similar to hexagonal close packing. Next, variations in the local packing density are investigated by comparing probability density functions of the packing fraction of small clusters of pebbles throughout the bed. Especially near the wall large variations in local packing fractions exists, with a higher probability for both clusters of pebbles with low (<0.6) and high (>0.65) packing fraction, which could significantly affect flow rates and, together with higher power densities, could result in hotspots. (authors)« less

Local-spin-density calculations for iron: Effect of spin interpolation on ground-state properties

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

MacLaren, J.M.; Clougherty, D.P.; Albers, R.C.

1990-08-15

Scalar-relativistic self-consistent linear muffin-tin orbital (LMTO) calculations for bcc and fcc Fe have been performed with several different local approximations to the exchange and correlation energy density and potential. Overall, in contrast to the conclusions of previous studies, we find that the local-spin-density approximation to exchange and correlation can provide an adequate description of bulk Fe {ital provided} that a proper parametrization of the correlation energy density and potential of the homogeneous electron gas over both spin and density is used. Lattice constants, found from the position of the minimum of the total energy as a function of Wigner-Seitz radius,more » agree to within 1% (for {ital s},{ital p},{ital d} LMTO's only) and within 1--2% (for {ital s},{ital p},{ital d},{ital f} LMTO's) of the experimental lattice constants for all forms used for the local correlation. The best agreement, however, was obtained using a local correlation potential derived from the Vosko-Wilk-Nusair form for the spin dependence of the correlation energy density. The calculation performed with this correlation potential was also the only calculation to correctly predict a bcc ferromagnetic ground state.« less

Mandibular Repair in Rats with Premineralized Silk Scaffolds and BMP-2-modified bMSCs

PubMed Central

Jiang, Xinquan; Zhao, Jun; Wang, Shaoyi; Sun, Xiaojuan; Zhang, Xiuli; Chen, Jake; Kaplan, David L.; Zhang, Zhiyuan

2010-01-01

Premineralized silk fibroin protein scaffolds (mSS) were prepared to combine the osteoconductive properties of biological apatite with aqueous-derived silk scaffold (SS) as a composite scaffold for bone regeneration. The aim of present study was to evaluate the effect of premineralized silk scaffolds combined with bone morphogenetic protein-2 (BMP-2) modified bone marrow stromal cells (bMSCs) to repair mandibular bony defects in a rat model. bMSCs were expanded and transduced with adenovirus AdBMP-2, AdLacZ gene in vitro. These genetically modified bMSCs were then combined with premineralized silk scaffolds to form tissue engineered bone. Mandibular repairs with AdBMP-2 transduced bMSCs/mSS constructs were compared with those treated with AdLacZ transduced bMSCs/mSS constructs, native (nontransduced) bMSCs/mSS constructs and mSS alone. Eight weeks post-operation, the mandibles were explanted and evaluated by radiographic observation, micro-CT, histological analysis and immunohistochemistry. The presence of BMP-2 gene enhanced tissue engineered bone in terms of the most new bone formed and the highest local bone mineral densities (BMD) found. These results demonstrated that premineralized silk scaffold could serve as a potential substrate for bMSCs to construct tissue engineered bone for mandibular bony defects. BMP-2 gene therapy and tissue engineering techniques could be used in mandibular repair and bone regeneration. PMID:19501905

Apparatus and Process for Controlled Nanomanufacturing Using Catalyst Retaining Structures

NASA Technical Reports Server (NTRS)

Nguyen, Cattien (Inventor)

2013-01-01

An apparatus and method for the controlled fabrication of nanostructures using catalyst retaining structures is disclosed. The apparatus includes one or more modified force microscopes having a nanotube attached to the tip portion of the microscopes. An electric current is passed from the nanotube to a catalyst layer of a substrate, thereby causing a localized chemical reaction to occur in a resist layer adjacent the catalyst layer. The region of the resist layer where the chemical reaction occurred is etched, thereby exposing a catalyst particle or particles in the catalyst layer surrounded by a wall of unetched resist material. Subsequent chemical vapor deposition causes growth of a nanostructure to occur upward through the wall of unetched resist material having controlled characteristics of height and diameter and, for parallel systems, number density.

Generalized Archimedes' principle in active fluids

NASA Astrophysics Data System (ADS)

Razin, Nitzan; Voituriez, Raphael; Elgeti, Jens; Gov, Nir S.

2017-09-01

We show how a gradient in the motility properties of noninteracting pointlike active particles can cause a pressure gradient that pushes a large inert object. We calculate the force on an object inside a system of active particles with position-dependent motion parameters, in one and two dimensions, and show that a modified Archimedes' principle is satisfied. We characterize the system, both in terms of the model parameters and in terms of experimentally measurable quantities: the spatial profiles of the density, velocity and pressure. This theoretical analysis is motivated by recent experiments, which showed that the nucleus of a mouse oocyte (immature egg cell) moves from the cortex to the center due to a gradient of activity of vesicles propelled by molecular motors; it more generally applies to artificial systems of controlled localized activity.

Generalized Archimedes' principle in active fluids.

PubMed

Razin, Nitzan; Voituriez, Raphael; Elgeti, Jens; Gov, Nir S

2017-09-01

We show how a gradient in the motility properties of noninteracting pointlike active particles can cause a pressure gradient that pushes a large inert object. We calculate the force on an object inside a system of active particles with position-dependent motion parameters, in one and two dimensions, and show that a modified Archimedes' principle is satisfied. We characterize the system, both in terms of the model parameters and in terms of experimentally measurable quantities: the spatial profiles of the density, velocity and pressure. This theoretical analysis is motivated by recent experiments, which showed that the nucleus of a mouse oocyte (immature egg cell) moves from the cortex to the center due to a gradient of activity of vesicles propelled by molecular motors; it more generally applies to artificial systems of controlled localized activity.

Mercury sulphide dimorphism in glasses

DOE PAGES

Kassem, Mohammad; Sokolov, Anton; Cuisset, Arnault; ...

2016-05-23

Crystals usually exist in several polymorphic forms in different domains of the P,T-diagram. Glasses and liquids also reveal density- or entropy-driven polyamorphism when e.g. an amorphous molecular solid or liquid transforms into a network polymorph. Using pulsed neutron and high-energy X-ray diffraction, we show that mercury sulphide exists simultaneously in two polymorphic modifications in a glass network forming chain-like and tetrahedral motifs. DFT simulations of 4-fold coordinated mercury species and RMC modelling of high-resolution diffraction data provide additional details on local Hg environment and connectivity implying the (HgS2/2)m oligomeric chains (1 m 6) are acting as a network former whilemore » the HgS4/4-related mixed agglomerated units behave as a modifier« less

Is the 'great attractor' a loop of cosmic string?

NASA Astrophysics Data System (ADS)

Hoffman, Y.; Zurek, W. H.

1988-05-01

Recent measurements of galaxy velocities suggest that the observed large-scale streaming may be attributed to a massive "attractor". The authors explore the idea that the streaming was induced by a large, moving loop of cosmic string. A stationary loop induces a velocity field that falls off as r-1, where r is the distance from the loop. This is somewhat modified by the motion of the loop, but the r-1 profile still persists in much of the wake of the string. The standard inflationary models of cold or hot dark matter predict, on the other hand, a velocity that should fall off as r-3 away from the density peak. Extension of this model to the Local Supercluster allows one to understand its Virgocentric velocity field of r-1.

Unscreening Modified Gravity in the Matter Power Spectrum.

PubMed

Lombriser, Lucas; Simpson, Fergus; Mead, Alexander

2015-06-26

Viable modifications of gravity that may produce cosmic acceleration need to be screened in high-density regions such as the Solar System, where general relativity is well tested. Screening mechanisms also prevent strong anomalies in the large-scale structure and limit the constraints that can be inferred on these gravity models from cosmology. We find that by suppressing the contribution of the screened high-density regions in the matter power spectrum, allowing a greater contribution of unscreened low densities, modified gravity models can be more readily discriminated from the concordance cosmology. Moreover, by variation of density thresholds, degeneracies with other effects may be dealt with more adequately. Specializing to chameleon gravity as a worked example for screening in modified gravity, employing N-body simulations of f(R) models and the halo model of chameleon theories, we demonstrate the effectiveness of this method. We find that a percent-level measurement of the clipped power at k<0.3h/Mpc can yield constraints on chameleon models that are more stringent than what is inferred from Solar System tests or distance indicators in unscreened dwarf galaxies. Finally, we verify that our method is also applicable to the Vainshtein mechanism.

Influence of Electrolyte Modulus on the Local Current Density at a Dendrite Tip on a Lithium Metal Electrode

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

Harry, Katherine J.; Higa, Kenneth; Srinivasan, Venkat

Understanding and controlling the electrochemical deposition of lithium is imperative for the safe use of rechargeable batteries with a lithium metal anode. Solid block copolymer electrolyte membranes are known to enhance the stability of lithium metal anodes by mechanically suppressing the formation of lithium protrusions during battery charging. Time-resolved hard X-ray microtomography was used to monitor the internal structure of a symmetric lithium-polymer cell during galvanostatic polarization. The microtomography images were used to determine the local rate of lithium deposition, i.e. local current density, in the vicinity of a lithium globule growing through the electrolyte. Measurements of electrolyte displacement enabledmore » estimation of local stresses in the electrolyte. At early times, the current density was maximized at the globule tip, as expected from simple current distribution arguments. At later times, the current density was maximized at the globule perimeter. We show that this phenomenon is related to the local stress fields that arise as the electrolyte is deformed. The local current density, normalized for the radius of curvature, decreases with increasing compressive stresses at the lithium-polymer interface. To our knowledge, our study provides the first direct measurement showing the influence of local mechanical stresses on the deposition kinetics at lithium metal electrodes.« less

Influence of Electrolyte Modulus on the Local Current Density at a Dendrite Tip on a Lithium Metal Electrode

DOE PAGES

Harry, Katherine J.; Higa, Kenneth; Srinivasan, Venkat; ...

2016-08-10

Understanding and controlling the electrochemical deposition of lithium is imperative for the safe use of rechargeable batteries with a lithium metal anode. Solid block copolymer electrolyte membranes are known to enhance the stability of lithium metal anodes by mechanically suppressing the formation of lithium protrusions during battery charging. Time-resolved hard X-ray microtomography was used to monitor the internal structure of a symmetric lithium-polymer cell during galvanostatic polarization. The microtomography images were used to determine the local rate of lithium deposition, i.e. local current density, in the vicinity of a lithium globule growing through the electrolyte. Measurements of electrolyte displacement enabledmore » estimation of local stresses in the electrolyte. At early times, the current density was maximized at the globule tip, as expected from simple current distribution arguments. At later times, the current density was maximized at the globule perimeter. We show that this phenomenon is related to the local stress fields that arise as the electrolyte is deformed. The local current density, normalized for the radius of curvature, decreases with increasing compressive stresses at the lithium-polymer interface. To our knowledge, our study provides the first direct measurement showing the influence of local mechanical stresses on the deposition kinetics at lithium metal electrodes.« less

Porous carbon derived from disposable shaddock peel as an excellent catalyst toward VO2+/VO2+ couple for vanadium redox battery

NASA Astrophysics Data System (ADS)

Liu, J.; Wang, Z. A.; Wu, X. W.; Yuan, X. H.; Hu, J. P.; Zhou, Q. M.; Liu, Z. H.; Wu, Y. P.

2015-12-01

Functional porous carbon (PC) derived from bio-friendly shaddock peel has been firstly explored as catalyst for vanadium redox flow battery (VRB). The prepared PC is micro-mesoporous with high BET surface area of 882.7 m2 g-1, has some surface oxygen-containing functional groups, and is doped with N and P heteroatoms. These three factors greatly favor the electrochemical reactions of VO2+/VO2+ on the PC modified glass carbon (PC-GC). Compared with the naked GC and graphite modified GC, the PC-GC presents a lower peak separation (66 mV), higher anodic current density (17.1 mA cm-2) and cathodic current density (15.0 mA cm-2). The VRB using PC modified graphite felt (GF) as positive electrode demonstrates an enhanced voltage efficiency of 82.7% at the current density of 60 mA cm-2, and a better rate performance than that from the virginal GF.

A modified thermal conductivity for low density plasma magnetic flux tubes

NASA Technical Reports Server (NTRS)

Comfort, R. H.; Craven, P. D.; Richards, P. G.

1995-01-01

In response to inconsistencies which have arisen in results from a hydrodynamic model in simulation of high ion temperature (1-2 eV) observed in low density, outer plasmasphere flux tubes, we postulate a reduced thermal conductivity coefficient in which only particles in the loss cone of the quasi-collisionless plasma contribute to the thermal conduction. Other particles are assumed to magnetically mirror before they reach the topside ionosphere and therefore not to remove thermal energy from the plasmasphere. This concept is used to formulate a mathematically simple, but physically limiting model for a modified thermal conductivity coefficient. When this modified coefficient is employed in the hydrodynamic model in a case study, the inconsistencies between simulation results and observations are largely resolved. The high simulated ion temperatures are achieved with significantly lower ion temperatures in the topside ionosphere. We suggest that this mechanism may be operative under the limited low density, refilling conditions in which high ion temperatures are observed.

Direct mapping of local redox current density on a monolith electrode by laser scanning.

PubMed

Lee, Seung-Woo; Lopez, Jeffrey; Saraf, Ravi F

2013-09-15

An optical method of mapping local redox reaction over a monolith electrode using simple laser scanning is described. As the optical signal is linearly proportional to the maximum redox current that is measured concomitantly by voltammetry, the optical signal quantitatively maps the local redox current density distribution. The method is demonstrated on two types of reactions: (1) a reversible reaction where the redox moieties are ionic, and (2) an irreversible reaction on two different types of enzymes immobilized on the electrode where the reaction moieties are nonionic. To demonstrate the scanning capability, the local redox behavior on a "V-shaped" electrode is studied where the local length scale and, hence, the local current density, is nonuniform. The ability to measure the current density distribution by this method will pave the way for multianalyte analysis on a monolith electrode using a standard three-electrode configuration. The method is called Scanning Electrometer for Electrical Double-layer (SEED). Copyright © 2013 Elsevier B.V. All rights reserved.

Effects of an invasive polychaete on benthic phosphorus cycling at sea basin scale: An ecosystem disservice.

PubMed

Sandman, Antonia Nyström; Näslund, Johan; Gren, Ing-Marie; Norling, Karl

2018-05-05

Macrofaunal activities in sediments modify nutrient fluxes in different ways including the expression of species-specific functional traits and density-dependent population processes. The invasive polychaete genus Marenzelleria was first observed in the Baltic Sea in the 1980s. It has caused changes in benthic processes and affected the functioning of ecosystem services such as nutrient regulation. The large-scale effects of these changes are not known. We estimated the current Marenzelleria spp. wet weight biomass in the Baltic Sea to be 60-87 kton (95% confidence interval). We assessed the potential impact of Marenzelleria spp. on phosphorus cycling using a spatially explicit model, comparing estimates of expected sediment to water phosphorus fluxes from a biophysical model to ecologically relevant experimental measurements of benthic phosphorus flux. The estimated yearly net increases (95% CI) in phosphorous flux due to Marenzelleria spp. were 4.2-6.1 kton based on the biophysical model and 6.3-9.1 kton based on experimental data. The current biomass densities of Marenzelleria spp. in the Baltic Sea enhance the phosphorus fluxes from sediment to water on a sea basin scale. Although high densities of Marenzelleria spp. can increase phosphorus retention locally, such biomass densities are uncommon. Thus, the major effect of Marenzelleria seems to be a large-scale net decrease in the self-cleaning capacity of the Baltic Sea that counteracts human efforts to mitigate eutrophication in the region.

Genetic modification of neurons to express bevacizumab for local anti-angiogenesis treatment of glioblastoma.

PubMed

Hicks, Martin J; Funato, Kosuke; Wang, Lan; Aronowitz, Eric; Dyke, Jonathan P; Ballon, Douglas J; Havlicek, David F; Frenk, Esther Z; De, Bishnu P; Chiuchiolo, Maria J; Sondhi, Dolan; Hackett, Neil R; Kaminsky, Stephen M; Tabar, Viviane; Crystal, Ronald G

2015-01-01

The median survival of glioblastoma multiforme (GBM) is approximately 1 year. Following surgical removal, systemic therapies are limited by the blood-brain barrier. To circumvent this, we developed a method to modify neurons with the genetic sequence for therapeutic monoclonal antibodies using adeno-associated virus (AAV) gene transfer vectors, directing persistent, local expression in the tumor milieu. The human U87MG GBM cell line or patient-derived early passage GBM cells were administered to the striatum of NOD/SCID immunodeficient mice. AAVrh.10BevMab, an AAVrh.10-based vector coding for bevacizumab (Avastin), an anti-human vascular endothelial growth factor (VEGF) monoclonal antibody, was delivered to the area of the GBM xenograft. Localized expression of bevacizumab was demonstrated by quantitative PCR, ELISA and western blotting. Immunohistochemistry showed that bevacizumab was expressed in neurons. Concurrent administration of AAVrh.10BevMab with the U87MG tumor reduced tumor blood vessel density and tumor volume, and increased survival. Administration of AAVrh.10BevMab 1 week after U87MG xenograft reduced growth and increased survival. Studies with patient-derived early passage GBM primary cells showed a reduction in primary tumor burden with an increased survival. These data support the strategy of AAV-mediated central nervous system gene therapy to treat GBM, overcoming the blood-brain barrier through local, persistent delivery of an anti-angiogenesis monoclonal antibody.

Localization of PDZD7 to the stereocilia ankle-link associates this scaffolding protein with the Usher syndrome protein network.

PubMed

Grati, M'hamed; Shin, Jung-Bum; Weston, Michael D; Green, James; Bhat, Manzoor A; Gillespie, Peter G; Kachar, Bechara

2012-10-10

Usher syndrome is the leading cause of genetic deaf-blindness. Monoallelic mutations in PDZD7 increase the severity of Usher type II syndrome caused by mutations in USH2A and GPR98, which respectively encode usherin and GPR98. PDZ domain-containing 7 protein (PDZD7) is a paralog of the scaffolding proteins harmonin and whirlin, which are implicated in Usher type 1 and type 2 syndromes. While usherin and GPR98 have been reported to form hair cell stereocilia ankle-links, harmonin localizes to the stereocilia upper tip-link density and whirlin localizes to both tip and ankle-link regions. Here, we used mass spectrometry to show that PDZD7 is expressed in chick stereocilia at a comparable molecular abundance to GPR98. We also show by immunofluorescence and by overexpression of tagged proteins in rat and mouse hair cells that PDZD7 localizes to the ankle-link region, overlapping with usherin, whirlin, and GPR98. Finally, we show in LLC-PK1 cells that cytosolic domains of usherin and GPR98 can bind to both whirlin and PDZD7. These observations are consistent with PDZD7 being a modifier and candidate gene for USH2, and suggest that PDZD7 is a second scaffolding component of the ankle-link complex.

Interpreting the genomic landscape of speciation: a road map for finding barriers to gene flow.

PubMed

Ravinet, M; Faria, R; Butlin, R K; Galindo, J; Bierne, N; Rafajlović, M; Noor, M A F; Mehlig, B; Westram, A M

2017-08-01

Speciation, the evolution of reproductive isolation among populations, is continuous, complex, and involves multiple, interacting barriers. Until it is complete, the effects of this process vary along the genome and can lead to a heterogeneous genomic landscape with peaks and troughs of differentiation and divergence. When gene flow occurs during speciation, barriers restricting gene flow locally in the genome lead to patterns of heterogeneity. However, genomic heterogeneity can also be produced or modified by variation in factors such as background selection and selective sweeps, recombination and mutation rate variation, and heterogeneous gene density. Extracting the effects of gene flow, divergent selection and reproductive isolation from such modifying factors presents a major challenge to speciation genomics. We argue one of the principal aims of the field is to identify the barrier loci involved in limiting gene flow. We first summarize the expected signatures of selection at barrier loci, at the genomic regions linked to them and across the entire genome. We then discuss the modifying factors that complicate the interpretation of the observed genomic landscape. Finally, we end with a road map for future speciation research: a proposal for how to account for these modifying factors and to progress towards understanding the nature of barrier loci. Despite the difficulties of interpreting empirical data, we argue that the availability of promising technical and analytical methods will shed further light on the important roles that gene flow and divergent selection have in shaping the genomic landscape of speciation. © 2017 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2017 European Society For Evolutionary Biology.

Planck observations of M33

NASA Astrophysics Data System (ADS)

Tibbs, C. T.; Israel, F. P.; Laureijs, R. J.; Tauber, J. A.; Partridge, B.; Peel, M. W.; Fauvet, L.

2018-07-01

We have performed a comprehensive investigation of the global integrated flux density of M33 from radio to ultraviolet wavelengths, finding that the data between ˜100 GHz and 3 THz are accurately described by a single modified blackbody curve with a dust temperature of Tdust = 21.67 ± 0.30 K and an effective dust emissivity index of βeff = 1.35 ± 0.10, with no indication of an excess of emission at millimetre/submillimetre wavelengths. However, subdividing M33 into three radial annuli, we found that the global emission curve is highly degenerate with the constituent curves representing the subregions of M33. We also found gradients in Tdust and βeff across the disc of M33, with both quantities decreasing with increasing radius. Comparing the M33 dust emissivity with that of other Local Group members, we find that M33 resembles the Magellanic Clouds rather than the larger galaxies, i.e. the Milky Way and M31. In the Local Group sample, we find a clear correlation between global dust emissivity and metallicity, with dust emissivity increasing with metallicity. A major aspect of this analysis is the investigation into the impact of fluctuations in the cosmic microwave background (CMB) on the integrated flux density spectrum of M33. We found that failing to account for these CMB fluctuations would result in a significant overestimate of Tdust by ˜5 K and an underestimate of βeff by ˜0.4.

Exploring Agricultural Livelihood Transitions with an Agent-Based Virtual Laboratory: Global Forces to Local Decision-Making

PubMed Central

Magliocca, Nicholas R.; Brown, Daniel G.; Ellis, Erle C.

2013-01-01

Rural populations are undergoing rapid changes in both their livelihoods and land uses, with associated impacts on ecosystems, global biogeochemistry, and climate change. A primary challenge is, thus, to explain these shifts in terms of the actors and processes operating within a variety of land systems in order to understand how land users might respond locally to future changes in broader-scale environmental and economic conditions. Using ‘induced intensification’ theory as a benchmark, we develop a generalized agent-based model to investigate mechanistic explanations of relationships between agricultural intensity and population density, environmental suitability, and market influence. Land-use and livelihood decisions modeled from basic micro-economic theories generated spatial and temporal patterns of agricultural intensification consistent with predictions of induced intensification theory. Further, agent actions in response to conditions beyond those described by induced intensification theory were explored, revealing that interactions among environmental constraints, population pressure, and market influence may produce transitions to multiple livelihood regimes of varying market integration. The result is new hypotheses that could modify and enrich understanding of the classic relationship between agricultural intensity and population density. The strength of this agent-based model and the experimental results is the generalized form of the decision-making processes underlying land-use and livelihood transitions, creating the prospect of a virtual laboratory for systematically generating hypotheses of how agent decisions and interactions relate to observed land-use and livelihood patterns across diverse land systems. PMID:24039892

SPEAR-1: An experiment to measure current collection in the ionosphere by high voltage biased conductors

NASA Astrophysics Data System (ADS)

Raitt, W. John; Myers, Neil B.; Roberts, Jon A.; Thompson, D. C.

1990-12-01

An experiment is described in which a high electrical potential difference, up to 45 kV, was applied between deployed conducting spheres and a sounding rocket in the ionosphere. Measurements were made of the applied voltage and the resulting currents for each of 24 applications of different high potentials. In addition, diagnostic measurements of optical emissions in the vicinity of the spheres, energetic particle flow to the sounding rocket, dc electric field and wave data were made. The ambient plasma and neutral environments were measured by a Langmuir probe and a cold cathode neutral ionization gauge, respectively. The payload is described and examples of the measured current and voltage characteristics are presented. The characteristics of the measured currents are discussed in terms of the diagnostic measurements and the in-situ measurements of the vehicle environment. In general, it was found that the currents observed were at a level typical of magnetically limited currents from the ionospheric plasma for potentials less than 12 kV, and slightly higher for larger potentials. However, due to the failure to expose the plasma contactor, the vehicle sheath modified the sphere sheaths and made comparisons with the analytic models of Langmuir-Blodgett and Parker-Murphy less meaningful. Examples of localized enhancements of ambient gas density resulting from the operation of the attitude control system thrusters (cold nitrogen) were obtained. Current measurements and optical data indicated localized discharges due to enhanced gas density that reduced the vehicle-ionosphere impedance.

Planck Observations of M33

NASA Astrophysics Data System (ADS)

Tibbs, C. T.; Israel, F. P.; Laureijs, R. J.; Tauber, J. A.; Partridge, B.; Peel, M. W.; Fauvet, L.

2018-03-01

We have performed a comprehensive investigation of the global integrated flux density of M33 from radio to ultraviolet wavelengths, finding that the data between ˜100 GHz and 3 THz are accurately described by a single modified blackbody curve with a dust temperature of Tdust = 21.67 ± 0.30 K and an effective dust emissivity index of βeff = 1.35 ± 0.10, with no indication of an excess of emission at millimeter/sub-millimeter wavelengths. However, sub-dividing M33 into three radial annuli, we found that the global emission curve is highly degenerate with the constituent curves representing the sub-regions of M33. We also found gradients in Tdust and βeff across the disk of M33, with both quantities decreasing with increasing radius. Comparing the M33 dust emissivity with that of other Local Group members, we find that M33 resembles the Magellanic Clouds rather than the larger galaxies, i.e., the Milky Way and M31. In the Local Group sample, we find a clear correlation between global dust emissivity and metallicity, with dust emissivity increasing with metallicity. A major aspect of this analysis is the investigation into the impact of fluctuations in the Cosmic Microwave Background (CMB) on the integrated flux density spectrum of M33. We found that failing to account for these CMB fluctuations would result in a significant over-estimate of Tdust by ˜5 K and an under-estimate of βeff by ˜0.4.

A Modified Magnetic Gradient Contraction Based Method for Ferromagnetic Target Localization

PubMed Central

Wang, Chen; Zhang, Xiaojuan; Qu, Xiaodong; Pan, Xiao; Fang, Guangyou; Chen, Luzhao

2016-01-01

The Scalar Triangulation and Ranging (STAR) method, which is based upon the unique properties of magnetic gradient contraction, is a high real-time ferromagnetic target localization method. Only one measurement point is required in the STAR method and it is not sensitive to changes in sensing platform orientation. However, the localization accuracy of the method is limited by the asphericity errors and the inaccurate value of position leads to larger errors in the estimation of magnetic moment. To improve the localization accuracy, a modified STAR method is proposed. In the proposed method, the asphericity errors of the traditional STAR method are compensated with an iterative algorithm. The proposed method has a fast convergence rate which meets the requirement of high real-time localization. Simulations and field experiments have been done to evaluate the performance of the proposed method. The results indicate that target parameters estimated by the modified STAR method are more accurate than the traditional STAR method. PMID:27999322

Beyond δ : Tailoring marked statistics to reveal modified gravity

NASA Astrophysics Data System (ADS)

Valogiannis, Georgios; Bean, Rachel

2018-01-01

Models that seek to explain cosmic acceleration through modifications to general relativity (GR) evade stringent Solar System constraints through a restoring, screening mechanism. Down-weighting the high-density, screened regions in favor of the low density, unscreened ones offers the potential to enhance the amount of information carried in such modified gravity models. In this work, we assess the performance of a new "marked" transformation and perform a systematic comparison with the clipping and logarithmic transformations, in the context of Λ CDM and the symmetron and f (R ) modified gravity models. Performance is measured in terms of the fractional boost in the Fisher information and the signal-to-noise ratio (SNR) for these models relative to the statistics derived from the standard density distribution. We find that all three statistics provide improved Fisher boosts over the basic density statistics. The model parameters for the marked and clipped transformation that best enhance signals and the Fisher boosts are determined. We also show that the mark is useful both as a Fourier and real-space transformation; a marked correlation function also enhances the SNR relative to the standard correlation function, and can on mildly nonlinear scales show a significant difference between the Λ CDM and the modified gravity models. Our results demonstrate how a series of simple analytical transformations could dramatically increase the predicted information extracted on deviations from GR, from large-scale surveys, and give the prospect for a much more feasible potential detection.

The effect of different π-bridge configuration on bi-anchored triphenylamine and phenyl modified triphenylamine based dyes for dye sensitized solar cell (DSSC) application: A theoretical approach.

PubMed

Pounraj, P; Mohankumar, V; Pandian, M Senthil; Ramasamy, P

2018-01-01

Twenty eight bi-anchored triphenylamine (TH-1 to TH-14) and phenyl modified triphenylamine (PH-TH-1 to PH-TH-14) based metal free organic dyes are designed for DSSC application. The electronic effect of different π-bridge configurations in donor-π-bridge-acceptor (D-π-A) 2 structure was theoretically simulated and verified using density functional theory (DFT) and time dependent density functional theory (TD-DFT). The triphenylamine and phenyl modified triphenylamine groups are used as donor and cyanoacrylic acid group is used as acceptor. Thiophene and cyanovinyl groups are used as π-bridge. The ground state molecular structure was optimized by density functional theory and the electronic absorption spectra were calculated by time dependent density functional theory. The light harvesting efficiency (LHE), dye regeneration energy (ΔG reg ) and electron injection energy (ΔG inject ) are determined by computational examination. It is observed that, when the number of π-bridge increases, the band gap of the dye decreases. Also the absorption maximum and molar extinction coefficient of the dyes are increased. Theoretical result shows that the thiophene-cyanovinyl and thiophene-thiophene-cyanovinyl-cyanovinyl configurations give broader and red shifted absorption spectrum compared to other configurations. Also the results of phenyl modified triphenylamine (PH-TH) dyes clearly show better absorption and dye regeneration energy compared to TH dyes. Copyright © 2017 Elsevier Inc. All rights reserved.

From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO-Al2O3-SiO2 melts

NASA Astrophysics Data System (ADS)

Liu, Maoyuan; Jacob, Aurélie; Schmetterer, Clemens; Masset, Patrick J.; Hennet, Louis; Fischer, Henry E.; Kozaily, Jad; Jahn, Sandro; Gray-Weale, Angus

2016-04-01

Calcium aluminosilicate \\text{CaO}-\\text{A}{{\\text{l}}2}{{\\text{O}}3}-\\text{Si}{{\\text{O}}2} (CAS) melts with compositions {{≤ft(\\text{CaO}-\\text{Si}{{\\text{O}}2}\\right)}x}{{≤ft(\\text{A}{{\\text{l}}2}{{\\text{O}}3}\\right)}1-x} for x  <  0.5 and {{≤ft(\\text{A}{{\\text{l}}2}{{\\text{O}}3}\\right)}x}{{≤ft(\\text{Si}{{\\text{O}}2}\\right)}1-x} for x≥slant 0.5 are studied using neutron diffraction with aerodynamic levitation and density functional theory molecular dynamics modelling. Simulated structure factors are found to be in good agreement with experimental structure factors. Local atomic structures from simulations reveal the role of calcium cations as a network modifier, and aluminium cations as a non-tetrahedral network former. Distributions of tetrahedral order show that an increasing concentration of the network former Al increases entropy, while an increasing concentration of the network modifier Ca decreases entropy. This trend is opposite to the conventional understanding that increasing amounts of network former should increase order in the network liquid, and so decrease entropy. The two-body correlation entropy S 2 is found to not correlate with the excess entropy values obtained from thermochemical databases, while entropies including higher-order correlations such as tetrahedral order, O-M-O or M-O-M bond angles and Q N environments show a clear linear correlation between computed entropy and database excess entropy. The possible relationship between atomic structures and excess entropy is discussed.

Topology of Surface Ligands on Liposomes: Characterization Based on the Terms, Incorporation Ratio, Surface Anchor Density, and Reaction Yield.

PubMed

Lee, Shang-Hsuan; Sato, Yusuke; Hyodo, Mamoru; Harashima, Hideyoshi

2016-01-01

The surface topology of ligands on liposomes is an important factor in active targeting in drug delivery systems. Accurately evaluating the density of anchors and bioactive functional ligands on a liposomal surface is critical for ensuring the efficient delivery of liposomes. For evaluating surface ligand density, it is necessary to clarify that on the ligand-modified liposomal surfaces, some anchors are attached to ligands but some are not. To distinguish between these situations, a key parameter, surface anchor density, was introduced to specify amount of total anchors on the liposomal surface. Second, the parameter reaction yield was introduced to identify the amount of ligand-attached anchors among total anchors, since the conjugation efficiency is not always the same nor 100%. Combining these independent parameters, we derived: incorporation ratio=surface anchor density×reaction yield. The term incorporation ratio defines the surface ligand density. Since the surface anchor density represents the density of polyethylene glycol (PEG) on the surfaces in most cases, it also determines liposomal function. It is possible to accurately characterize various PEG and ligand densities and to define the surface topologies. In conclusion, this quantitative methodology can standardize the liposome preparation process and qualify the modified liposomal surfaces.

Local breast density assessment using reacquired mammographic images.

PubMed

García, Eloy; Diaz, Oliver; Martí, Robert; Diez, Yago; Gubern-Mérida, Albert; Sentís, Melcior; Martí, Joan; Oliver, Arnau

2017-08-01

The aim of this paper is to evaluate the spatial glandular volumetric tissue distribution as well as the density measures provided by Volpara™ using a dataset composed of repeated pairs of mammograms, where each pair was acquired in a short time frame and in a slightly changed position of the breast. We conducted a retrospective analysis of 99 pairs of repeatedly acquired full-field digital mammograms from 99 different patients. The commercial software Volpara™ Density Maps (Volpara Solutions, Wellington, New Zealand) is used to estimate both the global and the local glandular tissue distribution in each image. The global measures provided by Volpara™, such as breast volume, volume of glandular tissue, and volumetric breast density are compared between the two acquisitions. The evaluation of the local glandular information is performed using histogram similarity metrics, such as intersection and correlation, and local measures, such as statistics from the difference image and local gradient correlation measures. Global measures showed a high correlation (breast volume R=0.99, volume of glandular tissue R=0.94, and volumetric breast density R=0.96) regardless the anode/filter material. Similarly, histogram intersection and correlation metric showed that, for each pair, the images share a high degree of information. Regarding the local distribution of glandular tissue, small changes in the angle of view do not yield significant differences in the glandular pattern, whilst changes in the breast thickness between both acquisition affect the spatial parenchymal distribution. This study indicates that Volpara™ Density Maps is reliable in estimating the local glandular tissue distribution and can be used for its assessment and follow-up. Volpara™ Density Maps is robust to small variations of the acquisition angle and to the beam energy, although divergences arise due to different breast compression conditions. Copyright © 2017 Elsevier B.V. All rights reserved.

Probability density and exceedance rate functions of locally Gaussian turbulence

NASA Technical Reports Server (NTRS)

Mark, W. D.

1989-01-01

A locally Gaussian model of turbulence velocities is postulated which consists of the superposition of a slowly varying strictly Gaussian component representing slow temporal changes in the mean wind speed and a more rapidly varying locally Gaussian turbulence component possessing a temporally fluctuating local variance. Series expansions of the probability density and exceedance rate functions of the turbulence velocity model, based on Taylor's series, are derived. Comparisons of the resulting two-term approximations with measured probability density and exceedance rate functions of atmospheric turbulence velocity records show encouraging agreement, thereby confirming the consistency of the measured records with the locally Gaussian model. Explicit formulas are derived for computing all required expansion coefficients from measured turbulence records.

GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments.

PubMed

Groß, Lynn; Herrmann, Carmen

2016-09-30

Local dipole moments (i.e., dipole moments of atomic or molecular subsystems) are essential for understanding various phenomena in nanoscience, such as solvent effects on the conductance of single molecules in break junctions or the interaction between the tip and the adsorbate in atomic force microscopy. We introduce GenLocDip, a program for calculating and visualizing local dipole moments of molecular subsystems. GenLocDip currently uses the Atoms-In-Molecules (AIM) partitioning scheme and is interfaced to various AIM programs. This enables postprocessing of a variety of electronic structure output formats including cube and wavefunction files, and, in general, output from any other code capable of writing the electron density on a three-dimensional grid. It uses a modified version of Bader's and Laidig's approach for achieving origin-independence of local dipoles by referring to internal reference points which can (but do not need to be) bond critical points (BCPs). Furthermore, the code allows the export of critical points and local dipole moments into a POVray readable input format. It is particularly designed for fragments of large systems, for which no BCPs have been calculated for computational efficiency reasons, because large interfragment distances prevent their identification, or because a local partitioning scheme different from AIM was used. The program requires only minimal user input and is written in the Fortran90 programming language. To demonstrate the capabilities of the program, examples are given for covalently and non-covalently bound systems, in particular molecular adsorbates. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Molecular dynamics simulation of solute diffusion in Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Kimura, Y.; Hirota, N.

We performed a molecular dynamics (MD) simulation for a system of 5 solute molecules in 495 solvent molecules interacting through the Lennard-Jones (LJ) 12-6 potential, in order to study solvent density effects on the diffusion coefficients in supercritical fluids. The effects of the size of the solute and the strength of the solute-solvent attractive interaction on the diffusion coefficient of the solute were examined. The diffusion coefficients of the solute molecules were calculated at T = 1.5 (in the LJ reduced unit), slightly above the critical temperature, from rho = 0.1 to rho = 0.95, where rho is the number density in the LJ reduced unit. The memory function in the generalized Langevin equation was calculated, in order to know the molecular origin of the friction on a solute. The memory function is separated into fast and slow components. The former arises from the solute-solvent repulsive interaction, and is interpreted as collisional Enskog-like friction. The interaction strength dependence of the collisional friction is larger in the low- and medium-density regions, which is consistent with the 'clustering' picture, i.e., the local density enhancement due to the solute-solvent attractive interaction. However, the slow component of the memory function suppresses the effect of the local density on the diffusion coefficients, and as a result the effect of the attractive interaction is smaller on the diffusion coefficients than on the local density. Nonetheless, the solvent density dependence of the effect of the attraction on the diffusion coefficient varies with the local density, and it is concluded that the local density is the principal factor that determines the interaction strength dependence of the diffusion coefficient in the low- and medium-density regions (p < 0.6).

Biofuel cells based on direct enzyme-electrode contacts using PQQ-dependent glucose dehydrogenase/bilirubin oxidase and modified carbon nanotube materials.

PubMed

Scherbahn, V; Putze, M T; Dietzel, B; Heinlein, T; Schneider, J J; Lisdat, F

2014-11-15

Two types of carbon nanotube electrodes (1) buckypaper (BP) and (2) vertically aligned carbon nanotubes (vaCNT) have been used for elaboration of glucose/O2 enzymatic fuel cells exploiting direct electron transfer. For the anode pyrroloquinoline quinone dependent glucose dehydrogenase ((PQQ)GDH) has been immobilized on [poly(3-aminobenzoic acid-co-2-methoxyaniline-5-sulfonic acid), PABMSA]-modified electrodes. For the cathode bilirubin oxidase (BOD) has been immobilized on PQQ-modified electrodes. PABMSA and PQQ act as promoter for enzyme bioelectrocatalysis. The voltammetric characterization of each electrode shows current densities in the range of 0.7-1.3 mA/cm(2). The BP-based fuel cell exhibits maximal power density of about 107 µW/cm(2) (at 490 mV). The vaCNT-based fuel cell achieves a maximal power density of 122 µW/cm(2) (at 540 mV). Even after three days and several runs of load a power density over 110 µW/cm(2) is retained with the second system (10mM glucose). Due to a better power exhibition and an enhanced stability of the vaCNT-based fuel cells they have been studied in human serum samples and a maximal power density of 41 µW/cm(2) (390 mV) can be achieved. Copyright © 2014 Elsevier B.V. All rights reserved.

[Local infiltration analgesia in total joint replacement].

PubMed

de Jonge, Tamás; Görgényi, Szabolcs; Szabó, Gabriella; Torkos, Miklós Bulcsú

2017-03-01

Total hip and knee replacment surgeries are characterized by severe postoperative pain. Local infiltration analgesia is proved to be very effective. However this method has not been widely used in Hungary. To evaluate the efficacy of the local infiltration analgesia with modified components in patients underwent total hip or knee replacement surgery. Data of 99 consecutive patients underwent primary total hip or knee replacement surgery were evaluated prospectively. In all the 99 surgeries modified local infiltration analgesia was applied. Postoperative pain reported on a visual analog scale was recorded as well as the need for further analgetics during the first 18 hours after surgery. The cost of the analgetic drugs was calculated. The control group comprised 97 consecutive patients underwent total hip or knee replacement, where local infiltration analgesia was not applied. Statistical analysis was done. Patients received local infiltration analgesia reported significantly less pain (p<0.001). The need for postoperatively given analgetics was almost 50% less, and the cost of all postoperative analgetics was 47% less than in the control group. In total hip and knee replacement surgeries the modified local infiltration analgesia decreases postoperative pain effectively and contribute to the early mobilization of the patients. Orv. Hetil., 2017, 158(9), 352-357.

High-Energy-Density Shear Flow and Instability Experiments

NASA Astrophysics Data System (ADS)

Doss, F. W.; Flippo, K. A.; Merritt, E. C.; di Stefano, C. A.; Devolder, B. G.; Kurien, S.; Kline, J. L.

2017-10-01

High-energy-density shear experiments have been performed by LANL at the OMEGA Laser Facility and National Ignition Facility (NIF). The experiments have been simulated using the LANL radiation-hydrocode RAGE and have been used to assess turbulence models ability to function in the high-energy-density, inertial- fusion-relevant regime. Beginning with the basic configuration of two counter-oriented shock-driven flows of >= 100 km/s, which initiate a strong shear instability across an initially solid-density, 20 μm thick Al plate, variations of the experiment to details of the initial conditions have been performed. These variations have included increasing the fluid densities (by modifying the plate material from Al to Ti and Cu), imposing sinusoidal seed perturbations on the plate, and directly modifying the plate's intrinsic surface roughness. Radiography of the unseeded layer has revealed the presence of emergent Kelvin-Helmholtz structures which may be analyzed to infer fluid-mechanical properties including turbulent energy density. This work is conducted by the US DOE by LANL under contract DE-0AC52-06NA25396. This abstract is LA-UR-16-24930.

On the role of spatial position of bridged oxygen atoms as surface passivants on the ground-state gap and photo-absorption spectrum of silicon nano-crystals

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

Nazemi, Sanaz; Soleimani, Ebrahim Asl; Pourfath, Mahdi, E-mail: pourfath@ut.ac.ir, E-mail: pourfath@iue.tuwien.ac.at

2015-11-28

Silicon nano-crystals (NCs) are potential candidates for enhancing and tuning optical properties of silicon for optoelectronic and photo-voltaic applications. Due to the high surface-to-volume ratio, however, optical properties of NC result from the interplay of quantum confinement and surface effects. In this work, we show that both the spatial position of surface terminants and their relative positions have strong effects on NC properties as well. This is accomplished by investigating the ground-state HOMO-LUMO band-gap, the photo-absorption spectra, and the localization and overlap of HOMO and LUMO orbital densities for prototype ∼1.2 nm Si{sub 32–x}H{sub 42–2x}O{sub x} hydrogenated silicon NC with bridgedmore » oxygen atoms as surface terminations. It is demonstrated that the surface passivation geometry significantly alters the localization center and thus the overlap of frontier molecular orbitals, which correspondingly modifies the electronic and optical properties of NC.« less

Innovative zoning to support equine influenza eradication from New South Wales, Australia.

PubMed

Scott-Orr, H

2011-07-01

Following detection of equine influenza (EI) in New South Wales, a complete standstill was imposed the next morning on the movement of all horses and donkeys within the state. Premises' biosecurity guidelines became progressively more stringent with time in an effort to stop local spread. The standstill was highly effective as a primary response to stop EI becoming widespread across Australia, but did not prevent spread to properties contiguous to infected premises in areas of high horse density and small property size, nor transmission by fomites nor possible local airborne transmission. Within 2 weeks of the start of the outbreak, a zoning system of Purple (Special Restricted), Red (Restricted), Amber (Control), and Green (Protected) Zones was implemented, and progressively modified as disease distribution changed. The colour coding system proved to be an easy way to communicate zone changes, the approximate level of disease risk and the stringency of movement restrictions to the general public and should be adopted more generally in AUSVETPLAN. © 2011 The Author. Australian Veterinary Journal © 2011 Australian Veterinary Association.

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

St-Onge, Denis A.

The two-dimensional Terry–Horton equation is shown to exhibit the Dimits shift when suitably modified to capture both the nonlinear enhancement of zonal/drift-wave interactions and the existence of residual Rosenbluth–Hinton states. This phenomenon persists through numerous simplifications of the equation, including a quasilinear approximation as well as a four-mode truncation. It is shown that the use of an appropriate adiabatic electron response, for which the electrons are not affected by the flux-averaged potential, results in anmore » $$\\boldsymbol{E}\\times \\boldsymbol{B}$$ nonlinearity that can efficiently transfer energy non-locally to length scales of the order of the sound radius. The size of the shift for the nonlinear system is heuristically calculated and found to be in excellent agreement with numerical solutions. The existence of the Dimits shift for this system is then understood as an ability of the unstable primary modes to efficiently couple to stable modes at smaller scales, and the shift ends when these stable modes eventually destabilize as the density gradient is increased. This non-local mechanism of energy transfer is argued to be generically important even for more physically complete systems.« less

CONSTRAINING THE MILKY WAY'S HOT GAS HALO WITH O VII AND O VIII EMISSION LINES

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

Miller, Matthew J.; Bregman, Joel N., E-mail: mjmil@umich.edu, E-mail: jbregman@umich.edu

2015-02-10

The Milky Way hosts a hot (≈2 × 10{sup 6} K), diffuse, gaseous halo based on detections of z = 0 O VII and O VIII absorption lines in quasar spectra and emission lines in blank-sky spectra. Here we improve constraints on the structure of the hot gas halo by fitting a radial model to a much larger sample of O VII and O VIII emission line measurements from XMM-Newton/EPIC-MOS spectra compared to previous studies (≈650 sightlines). We assume a modified β-model for the halo density distribution and a constant-density Local Bubble from which we calculate emission to compare withmore » the observations. We find an acceptable fit to the O VIII emission line observations with χ{sub red}{sup 2} (dof) = 1.08 (644) for best-fit parameters of n{sub o}r{sub c}{sup 3β}=1.35±0.24 cm{sup –3} kpc{sup 3β} and β = 0.50 ± 0.03 for the hot gas halo and negligible Local Bubble contribution. The O VII observations yield an unacceptable χ{sub red}{sup 2} (dof) = 4.69 (645) for similar best-fit parameters, which is likely due to temperature or density variations in the Local Bubble. The O VIII fitting results imply hot gas masses of M(<50 kpc) = 3.8{sub −0.3}{sup +0.3}×10{sup 9} M{sub ⊙} and M(<250 kpc) = 4.3{sub −0.8}{sup +0.9}×10{sup 10} M{sub ⊙}, accounting for ≲50% of the Milky Way's missing baryons. We also explore our results in the context of optical depth effects in the halo gas, the halo gas cooling properties, temperature and entropy gradients in the halo gas, and the gas metallicity distribution. The combination of absorption and emission line analyses implies a sub-solar gas metallicity that decreases with radius, but that also must be ≥0.3 Z {sub ☉} to be consistent with the pulsar dispersion measure toward the Large Magellanic Cloud.« less

Rickettsia ‘In’ and ‘Out’: Two Different Localization Patterns of a Bacterial Symbiont in the Same Insect Species

PubMed Central

Caspi-Fluger, Ayelet; Inbar, Moshe; Mozes-Daube, Netta; Mouton, Laurence; Hunter, Martha S.; Zchori-Fein, Einat

2011-01-01

Intracellular symbionts of arthropods have diverse influences on their hosts, and their functions generally appear to be associated with their localization within the host. The effect of localization pattern on the role of a particular symbiont cannot normally be tested since the localization pattern within hosts is generally invariant. However, in Israel, the secondary symbiont Rickettsia is unusual in that it presents two distinct localization patterns throughout development and adulthood in its whitefly host, Bemisia tabaci (B biotype). In the “scattered” pattern, Rickettsia is localized throughout the whitefly hemocoel, excluding the bacteriocytes, where the obligate symbiont Portiera aleyrodidarum and some other secondary symbionts are housed. In the “confined” pattern, Rickettsia is restricted to the bacteriocytes. We examined the effects of these patterns on Rickettsia densities, association with other symbionts (Portiera and Hamiltonella defensa inside the bacteriocytes) and on the potential for horizontal transmission to the parasitoid wasp, Eretmocerus mundus, while the wasp larvae are developing within the whitefly nymph. Sequences of four Rickettsia genes were found to be identical for both localization patterns, suggesting that they are closely related strains. However, real-time PCR analysis showed very different dynamics for the two localization types. On the first day post-adult emergence, Rickettsia densities were 21 times higher in the “confined” pattern vs. “scattered” pattern whiteflies. During adulthood, Rickettsia increased in density in the “scattered” pattern whiteflies until it reached the “confined” pattern Rickettsia density on day 21. No correlation between Rickettsia densities and Hamiltonella or Portiera densities were found for either localization pattern. Using FISH technique, we found Rickettsia in the gut of the parasitoid wasps only when they developed on whiteflies with the “scattered” pattern. The results suggest that the localization pattern of a symbiont may influence its dynamics within the host. PMID:21712994

Quantitative Microbial Risk Assessment Tutorial - SDMProjectBuilder: Import Local Data Files to Identify and Modify Contamination Sources and Input ParametersUpdated 2017

EPA Science Inventory

Twelve example local data support files are automatically downloaded when the SDMProjectBuilder is installed on a computer. They allow the user to modify values to parameters that impact the release, migration, fate, and transport of microbes within a watershed, and control delin...

Quantitative Microbial Risk Assessment Tutorial – SDMProjectBuilder: Import Local Data Files to Identify and Modify Contamination Sources and Input Parameters

EPA Science Inventory

Twelve example local data support files are automatically downloaded when the SDMProjectBuilder is installed on a computer. They allow the user to modify values to parameters that impact the release, migration, fate, and transport of microbes within a watershed, and control delin...

Alcohol outlet density and violence: A geographically weighted regression approach.

PubMed

Cameron, Michael P; Cochrane, William; Gordon, Craig; Livingston, Michael

2016-05-01

We investigate the relationship between outlet density (of different types) and violence (as measured by police activity) across the North Island of New Zealand, specifically looking at whether the relationships vary spatially. We use New Zealand data at the census area unit (approximately suburb) level, on police-attended violent incidents and outlet density (by type of outlet), controlling for population density and local social deprivation. We employed geographically weighted regression to obtain both global average and locally specific estimates of the relationships between alcohol outlet density and violence. We find that bar and night club density, and licensed club density (e.g. sports clubs) have statistically significant and positive relationships with violence, with an additional bar or night club is associated with nearly 5.3 additional violent events per year, and an additional licensed club associated with 0.8 additional violent events per year. These relationships do not show significant spatial variation. In contrast, the effects of off-licence density and restaurant/café density do exhibit significant spatial variation. However, the non-varying effects of bar and night club density are larger than the locally specific effects of other outlet types. The relationships between outlet density and violence vary significantly across space for off-licences and restaurants/cafés. These results suggest that in order to minimise alcohol-related harms, such as violence, locally specific policy interventions are likely to be necessary. [Cameron MP, Cochrane W, Gordon C, Livingston M. Alcohol outlet density and violence: A geographically weighted regression approach. Drug Alcohol Rev 2016;35:280-288]. © 2015 Australasian Professional Society on Alcohol and other Drugs.

Biological resistance of polyethylene composites made with chemically modified fiber or flour

Treesearch

Rebecca E. Ibach; Craig M. Clemons

2002-01-01

The role of moisture in the biological decay of wood-plastic composites was investigated. Southern pine wood fiber and ponderosa pine wood flour were chemically modified using either acetic anhydride (AA), butylene oxide (BO), or propylene oxide (PO). A 50:50 mixture of high density polyethylene and either chemically modified fiber or flour, or untreated fiber or flour...

Behavior of collisional sheath in electronegative plasma with q-nonextensive electron distribution

NASA Astrophysics Data System (ADS)

Borgohain, Dima Rani; Saharia, K.

2018-03-01

Electronegative plasma sheath is addressed in a collisional unmagnetized plasma consisting of q-nonextensive electrons, Boltzmann distributed negative ions and cold fluid positive ions. Considering the positive ion-neutral collisions and ignoring the effects of ionization and collisions between negative species and positive ions (neutrals), a modified Bohm sheath criterion and hence floating potential are derived by using multifluid model. Using the modified Bohm sheath criterion, the sheath characteristics such as spatial profiles of density, potential and net space charge density have been numerically investigated. It is found that increasing values of q-nonextensivity, electronegativity and collisionality lead to a decrease of the sheath thickness and an increase of the sheath potential and the net space charge density. With increasing values of the electron temperature to negative ion temperature ratio, the sheath thickness increases and the sheath potential as well as the net space charge density in the sheath region decreases.

Strong, low-density nanocomposites by chemical vapor deposition and polymerization of cyanoacrylates on aminated silica aerogels.

PubMed

Boday, Dylan J; Stover, Robert J; Muriithi, Beatrice; Keller, Michael W; Wertz, Jason T; Defriend Obrey, Kimberly A; Loy, Douglas A

2009-07-01

Strong polymer-silica aerogel composites were prepared by chemical vapor deposition of cyanoacrylate monomers onto amine-modified aerogels. Amine-modified silica aerogels were prepared by copolymerizing small amounts of (aminopropyl)triethoxysilane with tetraethoxysilane. After silation of the aminated gels with hexamethyldisilazane, they were dried as aerogels using supercritical carbon dioxide processing. The resulting aerogels had only the amine groups as initiators for the cyanoacrylate polymerizations, resulting in cyanoacrylate macromolecules that were higher in molecular weight than those observed with unmodified silica and that were covalently attached to the silica surface. Starting with aminated silica aerogels that were 0.075 g/cm(3) density, composite aerogels were made with densities up to 0.220 g/cm(3) and up to 31 times stronger (flexural strength) than the precursor aerogel and about 2.3 times stronger than an unmodified silica aerogel of the same density.

Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

NASA Astrophysics Data System (ADS)

Angraini, Lily Maysari; Suparmi, Variani, Viska Inda

2010-12-01

SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

Toward unbiased determination of the redshift evolution of Lyman-alpha forest clouds

NASA Technical Reports Server (NTRS)

Lu, Limin; Zuo, Lin

1994-01-01

The possibility of using D(sub A), the mean depression of a quasar spectrum due to Ly-alpha forest absorption, to study the number density evolution of the Ly-alpha forest clouds is examined in some detail. Current D(sub A) measurements are made against a continuum that is a power-law extrapolation from the continuum longward of Ly-alpha emission. Compared to the line-counting approach, the D(sub A)-method has the advantage that the D(sub A) measurements are not affected by line-blending effects. However, we find using low-redshift quasar spectra obtained with the Hubble Space Telescope (HST), where the true continuum in the Ly-alpha forest can be estimated fairly reliably because of the much lower density of the Ly-alpha forest lines, that the extrapolated continuum often deviates systematically from the true continuum in the forest region. Such systematic continuum errors introduce large errors in the D(sub A) measurements. The current D(sub A) measurements may also be significantly biased by the possible presence of the Gunn-Peterson absorption. We propose a modification to the existing D(sub A)-method, namely, to measure D(sub A) against a locally established continuum in the Ly-alpha forest. Under conditions that the quasar spectrum has good resolution and S/N to allow for a reliable estimate of the local continuum in the Ly-alpha forest, the modified D(sub A) measurements should be largely free of the systematic uncertainties suffered by the existing D(sub A) measurements. We also introduce a formalism based on the work of Zuo (1993) to simplify the application of the D(sub A)-method(s) to real data. We discuss the merits and limitations of the modified D(sub A)-method, and conclude that it is a useful alternative. Our findings that the extrapolated continuum from longward of Ly-alpha emission often deviates systematically from the true continuum in the Ly-alpha forest present a major problem in the study of the Gunn-Peterson absorption.

Enhancement of mechanical and electrical properties of continuous-fiber-reinforced epoxy composites with stacked graphene

PubMed Central

Shepelev, Olga; Kenig, Samuel

2017-01-01

Impregnation of expandable graphite (EG) after thermal treatment with an epoxy resin containing surface-active agents (SAAs) enhanced the intercalation of epoxy monomer between EG layers and led to further exfoliation of the graphite, resulting in stacks of few graphene layers, so-called “stacked” graphene (SG). This process enabled electrical conductivity of cured epoxy/SG composites at lower percolation thresholds, and improved thermo-mechanical properties were measured with either Kevlar, carbon or glass-fiber-reinforced composites. Several compositions with SAA-modified SG led to higher dynamic moduli especially at high temperatures, reflecting the better wetting ability of the modified nanoparticles. The hydrophilic/hydrophobic nature of the SAA dictates the surface energy balance. More hydrophilic SAAs promoted localization of the SG at the Kevlar/epoxy interface, and morphology seems to be driven by thermodynamics, rather than the kinetic effect of viscosity. This effect was less obvious with carbon or glass fibers, due to the lower surface energy of the carbon fibers or some incompatibility with the glass-fiber sizing. Proper choice of the surfactant and fine-tuning of the crosslink density at the interphase may provide further enhancements in thermo-mechanical behavior. PMID:29046838

Enhancement of mechanical and electrical properties of continuous-fiber-reinforced epoxy composites with stacked graphene.

PubMed

Naveh, Naum; Shepelev, Olga; Kenig, Samuel

2017-01-01

Impregnation of expandable graphite (EG) after thermal treatment with an epoxy resin containing surface-active agents (SAAs) enhanced the intercalation of epoxy monomer between EG layers and led to further exfoliation of the graphite, resulting in stacks of few graphene layers, so-called "stacked" graphene (SG). This process enabled electrical conductivity of cured epoxy/SG composites at lower percolation thresholds, and improved thermo-mechanical properties were measured with either Kevlar, carbon or glass-fiber-reinforced composites. Several compositions with SAA-modified SG led to higher dynamic moduli especially at high temperatures, reflecting the better wetting ability of the modified nanoparticles. The hydrophilic/hydrophobic nature of the SAA dictates the surface energy balance. More hydrophilic SAAs promoted localization of the SG at the Kevlar/epoxy interface, and morphology seems to be driven by thermodynamics, rather than the kinetic effect of viscosity. This effect was less obvious with carbon or glass fibers, due to the lower surface energy of the carbon fibers or some incompatibility with the glass-fiber sizing. Proper choice of the surfactant and fine-tuning of the crosslink density at the interphase may provide further enhancements in thermo-mechanical behavior.

Mechano-Physical Properties and Microstructure of Carbon Nanotube Reinforced Cement Paste after Thermal Load

PubMed Central

2017-01-01

The article presents the results obtained in the course of a study on the use of carbon nanotubes (CNTs) for the modification of a cement matrix. Carbon nanotubes were introduced into a cement paste in the form of an aqueous dispersion in the presence of a surfactant (SDS—sodium dodecyl sulfate), which was sonicated. The selected physical and mechanical parameters were examined, and the correlations between these parameters were determined. An analysis of the local microstructure of the modified cement pastes has been carried out using scanning electron microscope (SEM) and X-ray microanalysis (EDS). In addition, the effect of carbon nanotubes on the change in characteristics of the cementitious material exposed to the sudden, short-term thermal load, was determined. The obtained material was characterized by a much lower density than a traditional cement matrix because the phenomenon of foaming occurred. The material was also characterized by reduced durability, higher shrinkage, and higher resistance to the effect of elevated temperature. Further research on the carbon nanotube reinforced cement paste, with SDS, may contribute to the development of a modified cement binder for the production of a lightweight or an aerated concrete. PMID:28891976

Ion-Scale Excitations in a Strongly Coupled Astrophysical Plasma with Nuclei of Heavy Elements

NASA Astrophysics Data System (ADS)

Hossen, M. R.; Ema, S. A.; Mamun, A. A.

2017-12-01

The linear and nonlinear propagation of ultrarelativistic and nonrelativistic analysis on modified ion-acoustic (MIA) waves in a strongly coupled unmagnetized collisionless relativistic space plasma system is carried out. Plasma system is assumed to contain strongly coupled nonrelativistic ion fluids, both nonrelativistic and ultrarelativistic degenerate electron and positron fluids, and positively charged static heavy elements. The restoring force is provided by the degenerate pressure of the electron and positron fluids, whereas the inertia is provided by the mass of ions. The positively charged static heavy elements participate only in maintaining the quasineutrality condition at equilibrium. The well-known reductive perturbation method is used to derive the Burgers and Korteweg-de Vries equations. Their shock and solitary wave solutions are numerically analyzed to understand the localized electrostatic disturbances. The basic characteristics of MIA shock and solitary waves are found to be significantly modified by the effects of degenerate pressures of electron, positron, and ion fluids, their number densities, and various charge state of heavy elements. The implications of our results to dense plasmas in compact astrophysical objects (e.g., nonrotating white dwarfs, neutron stars, etc.) are briefly discussed.

Electron kinetics in capacitively coupled plasmas modulated by electron injection

NASA Astrophysics Data System (ADS)

Zhang, Ya; Peng, Yanli; Innocenti, Maria Elena; Jiang, Wei; Wang, Hong-yu; Lapenta, Giovanni

2017-09-01

The controlling effect of an electron injection on the electron energy distribution function (EEDF) and on the energetic electron flux, in a capacitive radio-frequency argon plasma, is studied using a one-dimensional particle-in-cell/Monte Carlo collisions model. The input power of the electron beam is as small as several tens of Watts with laboratory achievable emission currents and energies. With the electron injection, the electron temperature decreases but with a significant high energy tail. The electron density, electron temperature in the sheath, and electron heating rate increase with the increasing emission energy. This is attributed to the extra heating of the energetic electrons in the EEDF tail. The non-equilibrium EEDF is obtained for strong non-local distributions of the electric field, electron heating rate, excitation, and ionization rate, indicating the discharge has transited from a volume heating (α-mode dominated) into a sheath heating (γ-mode dominated) type. In addition, the electron injection not only modifies the self-bias voltage, but also enhances the electron flux that can reach the electrodes. Moreover, the relative population of energetic electrons significantly increases with the electron injection compared to that without the electron injection, relevant for modifying the gas and surface chemistry reactions.

Mechano-Physical Properties and Microstructure of Carbon Nanotube Reinforced Cement Paste after Thermal Load.

PubMed

Szeląg, Maciej

2017-09-11

The article presents the results obtained in the course of a study on the use of carbon nanotubes (CNTs) for the modification of a cement matrix. Carbon nanotubes were introduced into a cement paste in the form of an aqueous dispersion in the presence of a surfactant (SDS-sodium dodecyl sulfate), which was sonicated. The selected physical and mechanical parameters were examined, and the correlations between these parameters were determined. An analysis of the local microstructure of the modified cement pastes has been carried out using scanning electron microscope (SEM) and X-ray microanalysis (EDS). In addition, the effect of carbon nanotubes on the change in characteristics of the cementitious material exposed to the sudden, short-term thermal load, was determined. The obtained material was characterized by a much lower density than a traditional cement matrix because the phenomenon of foaming occurred. The material was also characterized by reduced durability, higher shrinkage, and higher resistance to the effect of elevated temperature. Further research on the carbon nanotube reinforced cement paste, with SDS, may contribute to the development of a modified cement binder for the production of a lightweight or an aerated concrete.

Dependence of Some Properties of Groups on Group Local Number Density

NASA Astrophysics Data System (ADS)

Deng, Xin-Fa; Wu, Ping

2014-09-01

In this study we investigate the dependence of projected size Sizesky, and rms deviation σR of projected distance in the sky from the group center, rms velocities σV , and virial radius RVir of groups on group local number density. In the volume-limited group samples, it is found that groups in high density regions preferentially have larger Sizesky, σR , σV , and RVir than ones in low density regions.

Increased densities of monocarboxylate transport protein MCT1 after chronic administration of nicotine in rat brain.

PubMed

Canis, Martin; Mack, Brigitte; Gires, Olivier; Maurer, Martin H; Kuschinsky, Wolfgang; Duembgen, Lutz; Duelli, Roman

2009-08-01

Chronic administration of nicotine is followed by a general stimulation of brain metabolism that results in a distinct increase of glucose transport protein densities for Glut1 and Glu3, and local cerebral glucose utilization (LCGU). This increase of LCGU might be paralleled by an enhanced production of lactate. Therefore, the question arose as to whether chronic nicotine infusion is accompanied by increased local densities of monocarboxylate transporter MCT1 in the brain. Secondly, we inquired whether LCGU might be correlated with local densities of MCT1 during normal conditions and after chronic nicotine infusion. Nicotine was given subcutaneously for 1 week by osmotic mini-pumps and local densities of MCT1 were measured by immunoautoradiographic methods in cryosections of rat brains. MCT1 density was significantly increased in 21 of 32 brain structures investigated (median increase 15.0+/-3.6%). Immunohistochemical stainings of these substructures revealed an over-expression of MCT1 within endothelial cells and astrocytes of treated animals. A comparison of 23 MCT1 densities with LCGU measured in the same structures in a previous study revealed a partial correlation between both parameters under control conditions and after chronic nicotine infusion. 10 out of 23 brain areas, which showed a significant increase of MCT1 density due to chronic nicotine infusion, also showed a significant increase of LCGU. In summary, our data show that chronic nicotine infusion induces a moderate increase of local and global density of MCT1 in defined brain structures. However, in terms of brain topologies and substructures this phenomenon did partially match with increased LCGU. It is concluded that MCT1 transporters were upregulated during chronic nicotine infusion at the level of brain substructures and, at least partially, independently of LCGU.

Evaluation of Minimum Asphalt Concrete Thickness Criteria

DTIC Science & Technology

2008-10-01

9 Figure 6. Dry density versus moisture content for CH material... density measurements. ............................ 24 Figure 18. EPC installation in a crushed gravel base course layer...Construction Materials Materials Characterization Laboratory Testing Field Testing Test Section Construction Hydrometer, Modified Proctor , Specific

2D image of local density and magnetic fluctuations from line-integrated interferometry-polarimetry measurements.

PubMed

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

2014-11-01

Combined polarimetry-interferometry capability permits simultaneous measurement of line-integrated density and Faraday effect with fast time response (∼1 μs) and high sensitivity. Faraday effect fluctuations with phase shift of order 0.05° associated with global tearing modes are resolved with an uncertainty ∼0.01°. For physics investigations, local density fluctuations are obtained by inverting the line-integrated interferometry data. The local magnetic and current density fluctuations are then reconstructed using a parameterized fit of the polarimetry data. Reconstructed 2D images of density and magnetic field fluctuations in a poloidal cross section exhibit significantly different spatial structure. Combined with their relative phase, the magnetic-fluctuation-induced particle transport flux and its spatial distribution are resolved.

In situ Observations of Magnetosonic Waves Modulated by Background Plasma Density

NASA Astrophysics Data System (ADS)

Yu, X.; Yuan, Z.; Huang, S.; Wang, D.; Funsten, H. O.

2017-12-01

We report in situ observations by the Van Allen Probe mission that magnetosonic (MS) waves are clearly relevant to appear relevant to the background plasma number density. As the satellite moved across dense and tenuous plasma alternatively, MS waves occurred only in lower density region. As the observed protons with 'ring' distributions provide free energy, local linear growth rates are calculated and show that magnetosonic waves can be locally excited in tenuous plasma. With variations of the background plasma density, the temporal variations of local wave growth rates calculated with the observed proton ring distributions, show a remarkable agreement with those of the observed wave amplitude. Therefore, the paper provides a direct proof that background plasma densities can modulate the amplitudes of magnetosonic waves through controlling the wave growth rates.

2D image of local density and magnetic fluctuations from line-integrated interferometry-polarimetry measurements

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

Lin, L., E-mail: lianglin@ucla.edu; Ding, W. X.; Brower, D. L.

2014-11-15

Combined polarimetry-interferometry capability permits simultaneous measurement of line-integrated density and Faraday effect with fast time response (∼1 μs) and high sensitivity. Faraday effect fluctuations with phase shift of order 0.05° associated with global tearing modes are resolved with an uncertainty ∼0.01°. For physics investigations, local density fluctuations are obtained by inverting the line-integrated interferometry data. The local magnetic and current density fluctuations are then reconstructed using a parameterized fit of the polarimetry data. Reconstructed 2D images of density and magnetic field fluctuations in a poloidal cross section exhibit significantly different spatial structure. Combined with their relative phase, the magnetic-fluctuation-induced particlemore » transport flux and its spatial distribution are resolved.« less

A sorting nexin 17-binding domain within the LRP1 cytoplasmic tail mediates receptor recycling through the basolateral sorting endosome.

PubMed

Farfán, Pamela; Lee, Jiyeon; Larios, Jorge; Sotelo, Pablo; Bu, Guojun; Marzolo, María-Paz

2013-07-01

Sorting nexin 17 (SNX17) is an adaptor protein present in early endosomal antigen 1 (EEA1)-positive sorting endosomes that promotes the efficient recycling of low-density lipoprotein receptor-related protein 1 (LRP1) to the plasma membrane through recognition of the first NPxY motif in the cytoplasmic tail of this receptor. The interaction of LRP1 with SNX17 also regulates the basolateral recycling of the receptor from the basolateral sorting endosome (BSE). In contrast, megalin, which is apically distributed in polarized epithelial cells and localizes poorly to EEA1-positive sorting endosomes, does not interact with SNX17, despite containing three NPxY motifs, indicating that this motif is not sufficient for receptor recognition by SNX17. Here, we identified a cluster of 32 amino acids within the cytoplasmic domain of LRP1 that is both necessary and sufficient for SNX17 binding. To delineate the function of this SNX17-binding domain, we generated chimeric proteins in which the SNX17-binding domain was inserted into the cytoplasmic tail of megalin. This insertion mediated the binding of megalin to SNX17 and modified the cell surface expression and recycling of megalin in non-polarized cells. However, the polarized localization of chimeric megalin was not modified in polarized Madin-Darby canine kidney cells. These results provide evidence regarding the molecular and cellular mechanisms underlying the specificity of SNX17-binding receptors and the restricted function of SNX17 in the BSE. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Investigation of structural and multiferroic properties of three phases of BiFeO3 using modified Becke Johnson potential technique

NASA Astrophysics Data System (ADS)

Sagar, Elle; Mahesh, R.; Pavan Kumar, N.; Venugopal Reddy, P.

2017-11-01

Electronic band structure, ferroelectric and ferromagnetic properties of Cubic, Tetragonal and Rhombohedral (hexagonal axis) phases of multiferroic BiFeO3 compound has been investigated using first-principles calculations under the generalized gradient (GGA) and TB-mBJ semi local (Tran-Blaha modified Becke-Johnson) potential approximations using WIEN2k code. For this purpose, the total energies were calculated as a function of reduced volumes and the data were fitted to Brich Murnaghan equation. The estimated ground state parameters are found to be comparable with those of experimental ones. The semiconducting behavior of the material was obtained using TB-mBJ method in the spin polarized mode. Analysis of the density of states indicates that the valence band consists of Fe-d and O-p states, while the conduction band is composed of Fe-d and Bi-p states. The analysis of electron localization function shows that stereochemically active lone-pair electrons are present at Bi sites of Rhombohedral and Tetragonal phases and are responsible for the displacements of Bi atoms from the centro-symmetric to the non-centrosymmetric structure leading to the exhibition of ferroelectricity. Further, it has been concluded that the "lone pair" may have been formed due to the hybridization of 6s and 6p atomic orbitals with 6s2 electrons filling one of the resulting orbitals in Bi. The Polarization and the magnetic properties including susceptibility were obtained. The calculated magnetic moments at the iron sites are not integer values, since Fe electrons have a hybridization interaction with the neighboring O ions.

Partition behavior of surfactants, butanol, and salt during application of density-modified displacement of dense non-aqueous phase liquids.

PubMed

Damrongsiri, S; Tongcumpou, C; Sabatini, D A

2013-03-15

Density-modified displacement (DMD) is a recent approach for removal of trapped dense NAPL (DNAPL). In this study, butanol and surfactant are contacted with the DNAPL to both reduce the density as well as release the trapped DNAPL (perchloroethylene: PCE). The objective of the study was to determine the distribution of each component (e.g., butanol, surfactant, water, PCE) between the original aqueous and PCE phases during the application of DMD. The results indicated that the presence of the surfactant increased the amount of n-butanol required to make the NAPL phase reach its desired density. In addition, water and anionic surfactant were found to partition along with the BuOH into the PCE phase. The water also found partitioned to reverse micelles in the modified phase. Addition of salt was seen to increase partitioning of surfactant to BuOH containing PCE phase. Subsequently, a large amount of water was solubilized into reverse micelles which lead to significantly increase in volume of the PCE phase. This work thus demonstrates the role of each component and the implications for the operation design of an aquifer treatment using the DMD technique. Copyright © 2013 Elsevier B.V. All rights reserved.

Multiple Point Dynamic Gas Density Measurements Using Molecular Rayleigh Scattering

NASA Technical Reports Server (NTRS)

Seasholtz, Richard; Panda, Jayanta

1999-01-01

A nonintrusive technique for measuring dynamic gas density properties is described. Molecular Rayleigh scattering is used to measure the time-history of gas density simultaneously at eight spatial locations at a 50 kHz sampling rate. The data are analyzed using the Welch method of modified periodograms to reduce measurement uncertainty. Cross-correlations, power spectral density functions, cross-spectral density functions, and coherence functions may be obtained from the data. The technique is demonstrated using low speed co-flowing jets with a heated inner jet.

Simulation of saltwater movement in the Upper Floridan aquifer in the Savannah, Georgia-Hilton Head Island, South Carolina, area, predevelopment-2004, and projected movement for 2000 pumping conditions

USGS Publications Warehouse

Provost, Alden M.; Payne, Dorothy F.; Voss, Clifford I.

2006-01-01

A digital model was developed to simulate ground-water flow and solute transport for the Upper Floridan aquifer in the Savannah, Georgia-Hilton Head Island, South Carolina, area. The model was used to (1) simulate trends of saltwater intrusion from predevelopment to the present day (1885-2004), (2) project these trends from the present day into the future, and (3) evaluate the relative influence of different assumptions regarding initial and boundary conditions and physical properties. The model is based on a regional, single-density ground-water flow model of coastal Georgia and adjacent parts of South Carolina and Florida. Variable-density ground-water flow and solute transport were simulated using the U.S. Geological Survey finite-element, variable-density solute-transport simulator SUTRA, 1885-2004. The model comprises seven layers: the surficial aquifer system, the Brunswick aquifer system, the Upper Floridan aquifer, the Lower Floridan aquifer, and the intervening confining units. The model was calibrated to September 1998 water levels, for single-density freshwater conditions, then refined using variable density and chloride concentration to give a reasonable match to the trend in the chloride distribution in the Upper Floridan aquifer inferred from field measurements of specific conductance made during 2000, 2002, 2003, and 2004. The model was modified to simulate solute transport by allowing saltwater to enter the system through localized areas near the northern end of Hilton Head Island, at Pinckney Island, and near the Colleton River, and was calibrated to match chloride concentrations inferred from field measurements of specific conductance. This simulation is called the 'Base Case.'

A finite element procedure for radio-frequency sheath–plasma interactions based on a sheath impedance model

DOE PAGES

Kohno, H.; Myra, J. R.

2017-07-24

A finite element code that solves self-consistent radio-frequency (RF) sheath-plasma interaction problems is improved by incorporating a generalized sheath boundary condition in the macroscopic solution scheme. This sheath boundary condition makes use of a complex sheath impedance including both the sheath capacitance and resistance, which enables evaluation of not only the RF voltage across the sheath but also the power dissipation in the sheath. The newly developed finite element procedure is applied to cases where the background magnetic field is perpendicular to the sheath surface in one- and two-dimensional domains filled by uniform low- and high-density plasmas. The numerical resultsmore » are compared with those obtained by employing the previous capacitive sheath model at a typical frequency for ion cyclotron heating used in fusion experiments. It is shown that for sheaths on the order of 100 V in a high-density plasma, localized RF power deposition can reach a level which causes material damage. It is also shown that the sheath-plasma wave resonances predicted by the capacitive sheath model do not occur when parameters are such that the generalized sheath impedance model substantially modifies the capacitive character of the sheath. Here, possible explanations for the difference in the maximum RF sheath voltage depending on the plasma density are also discussed.« less

Cold cathode emission studies on topographically modified few layer and single layer MoS2 films

NASA Astrophysics Data System (ADS)

Gaur, Anand P. S.; Sahoo, Satyaprakash; Mendoza, Frank; Rivera, Adriana M.; Kumar, Mohit; Dash, Saroj P.; Morell, Gerardo; Katiyar, Ram S.

2016-01-01

Nanostructured materials, such as carbon nanotubes, are excellent cold cathode emitters. Here, we report comparative field emission (FE) studies on topographically tailored few layer MoS2 films consisting of ⟨0001⟩ plane perpendicular (⊥) to c-axis (i.e., edge terminated vertically aligned) along with planar few layer and monolayer (1L) MoS2 films. FE measurements exhibited lower turn-on field Eto (defined as required applied electric field to emit current density of 10 μA/cm2) ˜4.5 V/μm and higher current density ˜1 mA/cm2, for edge terminated vertically aligned (ETVA) MoS2 films. However, Eto magnitude for planar few layer and 1L MoS2 films increased further to 5.7 and 11 V/μm, respectively, with one order decrease in emission current density. The observed differences in emission behavior, particularly for ETVA MoS2 is attributed to the high value of geometrical field enhancement factor (β), found to be ˜1064, resulting from the large confinement of localized electric field at edge exposed nanograins. Emission behavior of planar few layers and 1L MoS2 films are explained under a two step emission mechanism. Our studies suggest that with further tailoring the microstructure of ultra thin ETVA MoS2 films would result in elegant FE properties.

A finite element procedure for radio-frequency sheath–plasma interactions based on a sheath impedance model

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

Kohno, H.; Myra, J. R.

A finite element code that solves self-consistent radio-frequency (RF) sheath-plasma interaction problems is improved by incorporating a generalized sheath boundary condition in the macroscopic solution scheme. This sheath boundary condition makes use of a complex sheath impedance including both the sheath capacitance and resistance, which enables evaluation of not only the RF voltage across the sheath but also the power dissipation in the sheath. The newly developed finite element procedure is applied to cases where the background magnetic field is perpendicular to the sheath surface in one- and two-dimensional domains filled by uniform low- and high-density plasmas. The numerical resultsmore » are compared with those obtained by employing the previous capacitive sheath model at a typical frequency for ion cyclotron heating used in fusion experiments. It is shown that for sheaths on the order of 100 V in a high-density plasma, localized RF power deposition can reach a level which causes material damage. It is also shown that the sheath-plasma wave resonances predicted by the capacitive sheath model do not occur when parameters are such that the generalized sheath impedance model substantially modifies the capacitive character of the sheath. Here, possible explanations for the difference in the maximum RF sheath voltage depending on the plasma density are also discussed.« less

The interaction of mercury with halogenated graphene

NASA Astrophysics Data System (ADS)

Kirchofer, Abigail; Sasmaz, Erdem; Wilcox, Jennifer

2011-03-01

The interaction of mercury with halogenated graphene was studied using plane-wave density functional theory. Various configurations of H, Hg, O and Br or Cl on the zigzag edge sites of graphene were investigated. Although Hg-Br (or -Cl) complexes were found to be stable on the surface, the most stable configurations found were those with Hg adjacent to O. The surface atoms Hg, O, and Br tend to repel each other during geometric optimization, moving towards an H atom nearest-neighbor where possible. The strength of the Hg-graphene interaction is very sensitive to the local environment. The Hg-graphene binding energy is strongest when the Hg is located next to a surface O but not immediately next to a bound Br. DOS analysis revealed that Hg adsorption involves a gain in Hg 6 p-states and a loss in Hg 5 s electron density, resulting in an oxidized surface-bound Hg complex. DOS analysis suggests that Br strengthens the Hg-graphene interaction by modifying the surface carbon electron density; however, when Br is adjacent to Hg, a direct Hg-Br interaction weakens the Hg-C bond. These investigations provide insight into the mechanism associated with enhanced Hg adsorption on Br-functionalized carbon materials for Hg emissions reductions from coal-fired power plant applications. The authors acknowledge the financial support by Electric Power Research Institute (EPRI).

Simulating Gas-Liquid-Water Partitioning and Fluid Properties of Petroleum under Pressure: Implications for Deep-Sea Blowouts.

PubMed

Gros, Jonas; Reddy, Christopher M; Nelson, Robert K; Socolofsky, Scott A; Arey, J Samuel

2016-07-19

With the expansion of offshore petroleum extraction, validated models are needed to simulate the behaviors of petroleum compounds released in deep (>100 m) waters. We present a thermodynamic model of the densities, viscosities, and gas-liquid-water partitioning of petroleum mixtures with varying pressure, temperature, and composition based on the Peng-Robinson equation-of-state and the modified Henry's law (Krychevsky-Kasarnovsky equation). The model is applied to Macondo reservoir fluid released during the Deepwater Horizon disaster, represented with 279-280 pseudocomponents, including 131-132 individual compounds. We define >n-C8 pseudocomponents based on comprehensive two-dimensional gas chromatography (GC × GC) measurements, which enable the modeling of aqueous partitioning for n-C8 to n-C26 fractions not quantified individually. Thermodynamic model predictions are tested against available laboratory data on petroleum liquid densities, gas/liquid volume fractions, and liquid viscosities. We find that the emitted petroleum mixture was ∼29-44% gas and ∼56-71% liquid, after cooling to local conditions near the broken Macondo riser stub (∼153 atm and 4.3 °C). High pressure conditions dramatically favor the aqueous dissolution of C1-C4 hydrocarbons and also influence the buoyancies of bubbles and droplets. Additionally, the simulated densities of emitted petroleum fluids affect previous estimates of the volumetric flow rate of dead oil from the emission source.

Direct laser interference patterning of magnetic thin films

NASA Astrophysics Data System (ADS)

Aktag, Aliekber

Recently, patterned magnetic thin films have attracted much attention for a variety of applications such as high density magnetic recording, magnetoresistive sensing, and magnetic random access memories. In the case of magnetic recording, one scheme calls for the films to be patterned into single domain "dots", where every dot represents a thermally stable bit. In this thesis, we extended a technique called direct laser interference patterning (DLIP), originally developed by Polushkin and co-workers, to pattern and locally modify the materials properties of magnetic thin films. In this technique, a high-intensity Nd:YAG pulse laser beam was split into two, three, or four beams, which are then recombined to interfere on a sample surface. The interference intensity maxima can modify the local materials properties of the film through local "annealing" or, more drastically, by ablation. We carried out some preliminary investigations of the DLIP process in several films including co-sputtered Co-C, amorphous Dy/Co:SiO2 multilayers, and Co/SiO2 multilayers in order to refine our techniques. We successfully produced regular arrays of lines, dots, or antidots formed by ablation of the thin film. The preliminary studies also showed that, in the regime of more modest pulse energies, it is possible to modify the magnetic properties of the films without noticeably changing the film topography. We then prepared perpendicular magnetic anisotropy Co/Pt multilayers with a SiO x passivation layer and applied DLIP at fairly modest intensities to pattern the film. We then studied the structural and magnetic changes that occurred in some detail. X-ray diffraction scans showed the Co/Pt:SiO x multilayer films to be nanocrystalline before and after patterning. Atomic force microscopy images showed no evidence for topographic changes of the Co/Pt:SiOx during patterning. In contrast, magnetic force microscopy showed regular periodic dot arrays, indicating that the local magnetic properties were significantly affected by the patterning process. Alternating-gradient-force magnetometry and magneto-optic measurements also showed that the magnetic properties were markedly changed by the DLIP process. Our results offer strong evidence that local heating causes the moments to change from perpendicular to in-plane, with the consequent formation of an "anisotropy lattice": dots of in-plane magnetization within a matrix of perpendicular magnetization. We also carried out some optical interference calculations to predict the light intensity distributions for two, three, and four interfering beams of light. We found that the patterns could be controlled by varying the angles of incidence, the polarizations of the beams, and the wavelength and intensity of the beams, and that a wide variety of patterns are possible. The predicted patterns were in quite good agreement with those observed experimentally.

Characterization of an F-center in an alkali halide cluster

NASA Astrophysics Data System (ADS)

Bader, R. F. W.; Platts, J. A.

1997-11-01

The removal of a fluorine atom from its central position in a cubiclike Li14F13+ cluster creates an F-center vacancy that may or may not be occupied by the remaining odd electron. The topology exhibited by the electron density in Li14F12+, the F-center cluster, enables one to make a clear distinction between the two possible forms that the odd electron can assume. If it possesses a separate identity, then a local maximum in the electron density will be found within the vacancy and the F-center will behave quantum mechanically as an open system, bounded by a surface of local zero flux in the gradient vector field of the electron density. If, however, the density of the odd electron is primarily delocalized onto the neighboring ions, then a cage critical point, a local minimum in the density, will be found at the center of the vacancy. Without an associated local maximum, the vacancy has no boundary and is undefined. Self-consistent field (SCF) calculations with geometry optimization of the Li14F13+ cluster and of the doublet state of Li14F12+ show that the creation of the central vacancy has only a minor effect upon the geometry of the cluster, the result of a local maximum in the electron density being formed within the vacancy. Thus the F-center is the physical manifestation of a non-nuclear attractor in the electron density. It is consequently a proper open system with a definable set of properties, the most characteristic being its low kinetic energy per electron. In addition to determining the properties of the F-center, the effect of its formation on the energies, volumes, populations, both electron and spin, and electron localizations of the ions in the cluster are determined.

Definition of current density in the presence of a non-local potential.

PubMed

Li, Changsheng; Wan, Langhui; Wei, Yadong; Wang, Jian

2008-04-16

In the presence of a non-local potential arising from electron-electron interaction, the conventional definition of current density J(c) = (e/2m)([(p-eA)ψ](*)ψ-ψ(*)[(p-eA)ψ]) cannot satisfy the condition of current conservation, i.e., [Formula: see text] in the steady state. In order to solve this problem, we give a new definition of current density including the contribution due to the non-local potential. We show that the current calculated based on the new definition of current density conserves the current and is the same as that obtained from the Landauer-Büttiker formula. Examples are given to demonstrate our results.

Surface modified CF x cathode material for ultrafast discharge and high energy density

DOE PAGES

Dai, Yang; Zhu, Yimei; Cai, Sendan; ...

2014-11-10

Li/CF x primary possesses the highest energy density of 2180 W h kg⁻¹ among all primary lithium batteries. However, a key limitation for the utility of this type of battery is in its poor rate capability because the cathode material, CF x, is an intrinsically poor electronic conductor. Here, we report on our development of a controlled process of surface de-fluorination under mild hydrothermal conditions to modify the highly fluorinated CF x. The modified CF x, consisting of an in situ generated shell component of F-graphene layers, possesses good electronic conductivity and removes the transporting barrier for lithium ions, yieldingmore » a high-capacity performance and an excellent rate-capability. Indeed, a capacity of 500 mA h g⁻¹ and a maximum power density of 44 800 W kg⁻¹ can be realized at the ultrafast rate of 30 C (24 A g⁻¹), which is over one order of magnitude higher than that of the state-of-the-art primary lithium-ion batteries.« less

Nonlinear Thermal Instability in Compressible Viscous Flows Without Heat Conductivity

NASA Astrophysics Data System (ADS)

Jiang, Fei

2018-04-01

We investigate the thermal instability of a smooth equilibrium state, in which the density function satisfies Schwarzschild's (instability) condition, to a compressible heat-conducting viscous flow without heat conductivity in the presence of a uniform gravitational field in a three-dimensional bounded domain. We show that the equilibrium state is linearly unstable by a modified variational method. Then, based on the constructed linearly unstable solutions and a local well-posedness result of classical solutions to the original nonlinear problem, we further construct the initial data of linearly unstable solutions to be the one of the original nonlinear problem, and establish an appropriate energy estimate of Gronwall-type. With the help of the established energy estimate, we finally show that the equilibrium state is nonlinearly unstable in the sense of Hadamard by a careful bootstrap instability argument.

Influence of driven current on resistive tearing mode in Tokamaks

NASA Astrophysics Data System (ADS)

Ma, Zhiwei; Wang, Sheng; Zhang, Wei

2016-10-01

Influence of driven current on the m / n = 2 / 1 resistive tearing mode is studied systematically using a three-dimensional toroidal MHD code (CLT). A uniform driven current with Gaussian distribution in the radial direction is imposed around the unperturbed rational surface. It is found that the driven current can locally modify the profiles of the current and safety factor, such that the tearing mode becomes linearly stable. The stabilizing effect increases with increase of the driven current Icd or decrease of its width δcd, unless an excessively large driven current reverses the magnetic shear near the rational surface and drives other instabilities such as double or triple tearing modes. The stabilizing effect can be negligible or becomes reversed if the maximum driven current density is not at the unperturbed rational surface. ITER-CN Program.

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

2018-01-01

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

Enhanced sulfide removal and bioelectricity generation in microbial fuel cells with anodes modified by vertically oriented nanosheets.

PubMed

Yang, Meng; Zhong, Yuezhi; Zhang, Baogang; Shi, Jiaxin; Huang, Xueyang; Xing, Yi; Su, Lin; Liu, Huipeng; Borthwick, Alistair G L

2018-01-31

Anode materials and structures are of critical importance for microbial fuel cells (MFCs) recovering energy from toxic substrates. Carbon-fiber-felt anodes modified by layers of vertically oriented TiO 2 and Fe 2 O 3 nanosheets were applied in the present study. Enhanced sulfide removal efficiencies (both over 90%) were obtained after a 48-h operation, with maximum power densities improved by 1.53 and 1.36 folds compared with MFCs with raw carbon-fiber-felt anode. The modified anodes provided more active sites for microbial adhesion with increasing biomass densities. High-throughput 16S rRNA gene sequencing analysis also indicated the increase in microbial diversities. Bacteroidetes responsible for bioelectricity generation with Thiobacillus and Spirochaeta dominating sulfide removal were found in the MFCs with the modified anodes, with less anaerobic fermentative bacteria as Firmicutes appeared. This indicates that the proposed materials are competitive for applications of MFCs generating bioelectricity from toxic sulfide.

Using spatial mark-recapture for conservation monitoring of grizzly bear populations in Alberta.

PubMed

Boulanger, John; Nielsen, Scott E; Stenhouse, Gordon B

2018-03-26

One of the challenges in conservation is determining patterns and responses in population density and distribution as it relates to habitat and changes in anthropogenic activities. We applied spatially explicit capture recapture (SECR) methods, combined with density surface modelling from five grizzly bear (Ursus arctos) management areas (BMAs) in Alberta, Canada, to assess SECR methods and to explore factors influencing bear distribution. Here we used models of grizzly bear habitat and mortality risk to test local density associations using density surface modelling. Results demonstrated BMA-specific factors influenced density, as well as the effects of habitat and topography on detections and movements of bears. Estimates from SECR were similar to those from closed population models and telemetry data, but with similar or higher levels of precision. Habitat was most associated with areas of higher bear density in the north, whereas mortality risk was most associated (negatively) with density of bears in the south. Comparisons of the distribution of mortality risk and habitat revealed differences by BMA that in turn influenced local abundance of bears. Combining SECR methods with density surface modelling increases the resolution of mark-recapture methods by directly inferring the effect of spatial factors on regulating local densities of animals.

Influence of geographical scale on the detection of density dependence in the host-parasite system, Arvicola terrestris and Taenia taeniaeformis.

PubMed

Deter, J; Berthier, K; Chaval, Y; Cosson, J F; Morand, S; Charbonnel, N

2006-04-01

Infection by the cestode Taenia taeniaeformis was investigated within numerous cyclic populations of the fossorial water vole Arvicola terrestris sampled during 4 years in Franche-Comté (France). The relative influence of different rodent demographic parameters on the presence of this cestode was assessed by considering (1) the demographic phase of the cycle; (2) density at the local geographical scale (<0.1 km2); (3) mean density at a larger scale (>10 km2). The local scale corresponded to the rodent population (intermediate host), while the large scale corresponded to the definitive host population (wild and feral cats). General linear models based on analyses of 1804 voles revealed the importance of local density but also of year, rodent age, season and interactions between year and season and between age and season. Prevalence was significantly higher in low vole densities than during local outbreaks. By contrast, the large geographical scale density and the demographic phase had less influence on infection by the cestode. The potential impacts of the cestode on the fitness of the host were assessed and infection had no effect on the host body mass, litter size or sexual activity of voles.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

NASA Astrophysics Data System (ADS)

Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

2016-05-01

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

The Plasmaspheric Plume and Magnetopause Reconnection

NASA Technical Reports Server (NTRS)

Walsh, B. M.; Phan, T. D.; Sibeck, D. G.; Souza, V. M.

2014-01-01

We present near-simultaneous measurements from two THEMIS spacecraft at the dayside magnetopause with a 1.5 h separation in local time. One spacecraft observes a high-density plasmaspheric plume while the other does not. Both spacecraft observe signatures of magnetic reconnection, providing a test for the changes to reconnection in local time along the magnetopause as well as the impact of high densities on the reconnection process. When the plume is present and the magnetospheric density exceeds that in the magnetosheath, the reconnection jet velocity decreases, the density within the jet increases, and the location of the faster jet is primarily on field lines with magnetosheath orientation. Slower jet velocities indicate that reconnection is occurring less efficiently. In the localized region where the plume contacts the magnetopause, the high-density plume may impede the solar wind-magnetosphere coupling by mass loading the reconnection site.

Robust nonparametric quantification of clustering density of molecules in single-molecule localization microscopy

PubMed Central

Jiang, Shenghang; Park, Seongjin; Challapalli, Sai Divya; Fei, Jingyi; Wang, Yong

2017-01-01

We report a robust nonparametric descriptor, J′(r), for quantifying the density of clustering molecules in single-molecule localization microscopy. J′(r), based on nearest neighbor distribution functions, does not require any parameter as an input for analyzing point patterns. We show that J′(r) displays a valley shape in the presence of clusters of molecules, and the characteristics of the valley reliably report the clustering features in the data. Most importantly, the position of the J′(r) valley (rJm′) depends exclusively on the density of clustering molecules (ρc). Therefore, it is ideal for direct estimation of the clustering density of molecules in single-molecule localization microscopy. As an example, this descriptor was applied to estimate the clustering density of ptsG mRNA in E. coli bacteria. PMID:28636661

The StreamCat Dataset: Accumulated Attributes for NHDPlusV2 Catchments (Version 2.1) for the Conterminous United States: 2010 US Census Road Density

EPA Pesticide Factsheets

This dataset represents the road density within individual, local NHDPlusV2 catchments and upstream, contributing watersheds. Attributes of the landscape layer were calculated for every local NHDPlusV2 catchment and accumulated to provide watershed-level metrics. (See Supplementary Info for Glossary of Terms) This data set is derived from TIGER/Line Files of roads in the conterminous United States. Road density describes how many kilometers of road exist in a square kilometer. A raster was produced using the ArcGIS Line Density Tool to form the landscape layer for analysis. (see Data Sources for links to NHDPlusV2 data and Census Data) The (kilometer of road/square kilometer) was summarized by local catchment and by watershed to produce local catchment-level and watershed-level metrics as a continuous data type (see Data Structure and Attribute Information for a description).

77 FR 27819 - Self-Regulatory Organizations; NASDAQ OMX PHLX LLC; Notice of Filing and Immediate Effectiveness...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-11

... Change To Modify the Pricing Schedule Regarding the Co-Location Super High Density Cabinet Monthly Fee... super high-density cabinet monthly fee. The Exchange will implement the proposed change on May 1, 2012... Schedule at Section X(a) to reduce the co-location super high-density cabinet on-going monthly fee from $15...

Circulating and intraprostatic sex steroid hormonal profiles in relation to male pattern baldness and chest hair density among men diagnosed with localized prostate cancers.

PubMed

Zhou, Cindy Ke; Stanczyk, Frank Z; Hafi, Muhannad; Veneroso, Carmela C; Lynch, Barlow; Falk, Roni T; Niwa, Shelley; Emanuel, Eric; Gao, Yu-Tang; Hemstreet, George P; Zolfghari, Ladan; Carroll, Peter R; Manyak, Michael J; Sesterhenn, Isabell A; Levine, Paul H; Hsing, Ann W; Cook, Michael B

2017-12-01

Prospective cohort studies of circulating sex steroid hormones and prostate cancer risk have not provided a consistent association, despite evidence from animal and clinical studies. However, studies using male pattern baldness as a proxy of early-life or cumulative androgen exposure have reported significant associations with aggressive and fatal prostate cancer risk. Given that androgens underlie the development of patterned hair loss and chest hair, we assessed whether these two dermatological characteristics were associated with circulating and intraprostatic concentrations of sex steroid hormones among men diagnosed with localized prostate cancer. We included 248 prostate cancer patients from the NCI Prostate Tissue Study, who answered surveys and provided a pre-treatment blood sample as well as fresh frozen adjacent normal prostate tissue. Male pattern baldness and chest hair density were assessed by trained nurses before surgery. General linear models estimated geometric means and 95% confidence intervals (95%CIs) of each hormone variable by dermatological phenotype with adjustment for potential confounding variables. Subgroup analyses were performed by Gleason score (<7 vs ≥7) and race (European American vs. African American). We found strong positive associations of balding status with serum testosterone, dihydrotestosterone (DHT), estradiol, and sex hormone-binding globulin (SHBG), and a weak association with elevated intraprostatic testosterone. Conversely, neither circulating nor intraprostatic sex hormones were statistically significantly associated with chest hair density. Age-adjusted correlation between binary balding status and three-level chest hair density was weak (r = 0.05). There was little evidence to suggest that Gleason score or race modified these associations. This study provides evidence that balding status assessed at a mean age of 60 years may serve as a clinical marker for circulating sex hormone concentrations. The weak-to-null associations between balding status and intraprostatic sex hormones reaffirm differences in organ-specific sex hormone metabolism, implying that other sex steroid hormone-related factors (eg, androgen receptor) play important roles in organ-specific androgenic actions, and that other overlapping pathways may be involved in associations between the two complex conditions. © 2017 Wiley Periodicals, Inc.

The hydrometeorological implications of zoning laws: Can land use regulations of urban density and sprawl improve a city's resilience?

NASA Astrophysics Data System (ADS)

Bou-Zeid, E.; Ryu, Y. H.; Smith, J. A.; Newburn, D. A.

2015-12-01

The intensification of heat waves and of the hydrological cycle due to global climate change pose particularly high risks to urban residents. Cities are already hotter than their surroundings due to the urban heat island effect and are known to result in local intensification of rainfall and flooding due to their coupled impacts on the surface and the lower atmosphere. These interacting local and global changes can adversely affect the health and well being of urban residents, and city administrators are increasing efforts to mitigate and adapt to the potential disruptions though various infrastructure and preparedness programs. However, as cities worldwide continue to expand, a key decision is how to manage that urban sprawl and regulate its spatial features to aid in the mitigation and adaptation effort. This study assesses whether alternative zoning regulations that modify the density and extent of a metropolitan region, but have a minimal impact on total population and demographic growth, have an appreciable impact on its response to extreme weather events, and as such, whether they can be used to increase urban resilience. We consider Baltimore (the city and its surrounding suburbs), which in 1967 adopted one of the first urban growth boundaries (UGBs) in the United States, as our test case. Departing from the urban extent circa 1900, we create alternative land use patterns that, compared to the actual current land use baseline, would have resulted from drastically different policy scenarios and approaches to zoning that the city would have undertaken. We consider various alternatives where the city is smaller and denser, due to stricter regulation, versus larger and less dense than the actual baseline, while maintaining the same total population. Our findings indicate that lower densities have significant benefits: compared to the current landscape and to denser patterns, they reduce both extreme temperatures during heat waves and spatio-temporal rainfall peaks. While the particular findings hold for Baltimore and many cities with comparable climates, the conclusion that zoning laws and the resulting spatial patterns for urban density have important implications on a city's response to changing climate and extreme weather are more broadly applicable.

Optimization of amino group density on surfaces of titanium dioxide nanoparticles covalently bonded to a silicone substrate for antibacterial and cell adhesion activities.

PubMed

Okada, Masahiro; Yasuda, Shoji; Kimura, Tsuyoshi; Iwasaki, Mitsunobu; Ito, Seishiro; Kishida, Akio; Furuzono, Tsutomu

2006-01-01

A composite consisting of titanium dioxide (TiO2) particle, the surface of which was modified with amino groups, and a silicone substrate through covalent bonding at their interface was developed, and antibacterial and cell adhesion activities of the composite were evaluated. The density of the amino groups on the TiO2 particle surface was controlled by the reaction time of the modification reaction. The degradation rate of CH3CHO in the presence of the TiO2 particles under UV irradiation decreased with an increase in the amino group density on the TiO2 surface. On the other hand, the number of L929 cells adhering on the TiO2/silicone composite increased with an increase in the amino group density. From the above two results, the optimum density of amino groups for both photoreactivity and cell adhesiveness was estimated to be 2.0-4.0 molecules/nm2. The optimum amino group-modified TiO2/silicone composite sheet (amino group density, 3.0 molecules/nm2) showed an effective antibacterial activity for Escherichia coli bacteria under UV irradiation. (c) 2005 Wiley Periodicals, Inc

Free-energy-based lattice Boltzmann model for the simulation of multiphase flows with density contrast.

PubMed

Shao, J Y; Shu, C; Huang, H B; Chew, Y T

2014-03-01

A free-energy-based phase-field lattice Boltzmann method is proposed in this work to simulate multiphase flows with density contrast. The present method is to improve the Zheng-Shu-Chew (ZSC) model [Zheng, Shu, and Chew, J. Comput. Phys. 218, 353 (2006)] for correct consideration of density contrast in the momentum equation. The original ZSC model uses the particle distribution function in the lattice Boltzmann equation (LBE) for the mean density and momentum, which cannot properly consider the effect of local density variation in the momentum equation. To correctly consider it, the particle distribution function in the LBE must be for the local density and momentum. However, when the LBE of such distribution function is solved, it will encounter a severe numerical instability. To overcome this difficulty, a transformation, which is similar to the one used in the Lee-Lin (LL) model [Lee and Lin, J. Comput. Phys. 206, 16 (2005)] is introduced in this work to change the particle distribution function for the local density and momentum into that for the mean density and momentum. As a result, the present model still uses the particle distribution function for the mean density and momentum, and in the meantime, considers the effect of local density variation in the LBE as a forcing term. Numerical examples demonstrate that both the present model and the LL model can correctly simulate multiphase flows with density contrast, and the present model has an obvious improvement over the ZSC model in terms of solution accuracy. In terms of computational time, the present model is less efficient than the ZSC model, but is much more efficient than the LL model.

All-electron GW quasiparticle band structures of group 14 nitride compounds

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

Chu, Iek-Heng; Cheng, Hai-Ping, E-mail: cheng@qtp.ufl.edu; Kozhevnikov, Anton

We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γmore » point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.« less

Effect of palladium doping on the stability and fragmentation patterns of cationic gold clusters

NASA Astrophysics Data System (ADS)

Ferrari, P.; Hussein, H. A.; Heard, C. J.; Vanbuel, J.; Johnston, R. L.; Lievens, P.; Janssens, E.

2018-05-01

We analyze in detail how the interplay between electronic structure and cluster geometry determines the stability and the fragmentation channels of single Pd-doped cationic Au clusters, PdA uN-1+ (N =2 -20 ). For this purpose, a combination of photofragmentation experiments and density functional theory calculations was employed. A remarkable agreement between the experiment and the calculations is obtained. Pd doping is found to modify the structure of the Au clusters, in particular altering the two-dimensional to three-dimensional transition size, with direct consequences on the stability of the clusters. Analysis of the electronic density of states of the clusters shows that depending on cluster size, Pd delocalizes one 4 d electron, giving an enhanced stability to PdA u6 + , or remains with all 4 d10 electrons localized, closing an electronic shell in PdA u9 + . Furthermore, it is observed that for most clusters, Au evaporation is the lowest-energy decay channel, although for some sizes Pd evaporation competes. In particular, PdA u7 + and PdA u9 + decay by Pd evaporation due to the high stability of the A u7 + and A u9 + fragmentation products.

Evolutionary stability of egg trading and parceling in simultaneous hermaphrodites: the chalk bass revisited.

PubMed

Crowley, Philip H; Hart, Mary K

2007-06-07

Several species of simultaneously hermaphroditic seabasses living on coral reefs mate by alternating male and female roles with a partner. This is known as egg trading, one of the classic and most widely cited examples of social reciprocity among animals. Some of the egg-trading seabass species, including the chalk bass, Serranus tortugarum, switch mating roles repeatedly, having subdivided their clutch of eggs into parcels offered to the partner for fertilization. Here we attempt to understand these dynamics as a pair of evolutionary games, modifying some previous approaches to better reflect the biological system. We find that the trading of egg clutches is evolutionarily stable via byproduct mutualism and resistant to invasion by rare individuals that take the male role exclusively. We note why and how parceling may reflect sexual conflict between individuals in the mating pair. We estimate evolutionarily stable parcel numbers and show how they depend on parameter values. Typically, two or more sequential parcel numbers are evolutionarily stable, though the lowest of these yields the highest fitness. Assuming that parcel numbers are adjusted to local conditions, we predict that parcel numbers in nature are inversely related both to mating group density (except at low density) and predation risk.

Composite Reinforcement by Magnetic Control of Fiber Density and Orientation.

PubMed

Goldberg, Omri; Greenfeld, Israel; Wagner, H Daniel

2018-05-08

The flexural rigidity of cylindrical specimens, composed of epoxy reinforced by short, magnetized glass fibers, was enhanced using weak magnetic fields (<100 mT). By spatially controlling the magnitude and direction of the field, and thereby the torques and forces acting locally on the fibers, the orientation and concentration of the fillers in the matrix could be tuned prior to curing. Unidirectional alignment of the fibers, achieved using an air-core solenoid, improved the contribution of the fibers to the flexure modulus by a factor of 3. When a ring-shaped permanent magnet was utilized, the glass fibers were migrated preferentially near the rod boundary, and as a result, the contribution of the fibers to the flexure modulus doubled. The fiber length, density, and orientation distributions were extracted by μCT image analysis, allowing comparison of the experimental flexure modulus to a modified rule of mixtures prediction. The ability to magnetically control the fiber distribution in reinforced composites demonstrated in this study may be applied in the fabrication of complex micro- and macroscale structures with spatially variable anisotropy, allowing features such as crack diversion, strengthening of highly loaded regions, as well as economic management of materials and weight.

Small but Powerful: Top Predator Local Extinction Affects Ecosystem Structure and Function in an Intermittent Stream

PubMed Central

Rodríguez-Lozano, Pablo; Verkaik, Iraima; Rieradevall, Maria; Prat, Narcís

2015-01-01

Top predator loss is a major global problem, with a current trend in biodiversity loss towards high trophic levels that modifies most ecosystems worldwide. Most research in this area is focused on large-bodied predators, despite the high extinction risk of small-bodied freshwater fish that often act as apex consumers. Consequently, it remains unknown if intermittent streams are affected by the consequences of top-predators’ extirpations. The aim of our research was to determine how this global problem affects intermittent streams and, in particular, if the loss of a small-bodied top predator (1) leads to a ‘mesopredator release’, affects primary consumers and changes whole community structures, and (2) triggers a cascade effect modifying the ecosystem function. To address these questions, we studied the top-down effects of a small endangered fish species, Barbus meridionalis (the Mediterranean barbel), conducting an enclosure/exclosure mesocosm experiment in an intermittent stream where B. meridionalis became locally extinct following a wildfire. We found that top predator absence led to ‘mesopredator release’, and also to ‘prey release’ despite intraguild predation, which contrasts with traditional food web theory. In addition, B. meridionalis extirpation changed whole macroinvertebrate community composition and increased total macroinvertebrate density. Regarding ecosystem function, periphyton primary production decreased in apex consumer absence. In this study, the apex consumer was functionally irreplaceable; its local extinction led to the loss of an important functional role that resulted in major changes to the ecosystem’s structure and function. This study evidences that intermittent streams can be affected by the consequences of apex consumers’ extinctions, and that the loss of small-bodied top predators can lead to large ecosystem changes. We recommend the reintroduction of small-bodied apex consumers to systems where they have been extirpated, to restore ecosystem structure and function. PMID:25714337

Impact of kinetic mass transfer on free convection in a porous medium

NASA Astrophysics Data System (ADS)

Lu, Chunhui; Shi, Liangsheng; Chen, Yiming; Xie, Yueqing; Simmons, Craig T.

2016-05-01

We investigate kinetic mass transfer effects on unstable density-driven flow and transport processes by numerical simulations of a modified Elder problem. The first-order dual-domain mass transfer model coupled with a variable-density-flow model is employed to describe transport behavior in porous media. Results show that in comparison to the no-mass-transfer case, a higher degree of instability and more unstable system is developed in the mass transfer case due to the reduced effective porosity and correspondingly a larger Rayleigh number (assuming permeability is independent on the mobile porosity). Given a constant total porosity, the magnitude of capacity ratio (i.e., immobile porosity/mobile porosity) controls the macroscopic plume profile in the mobile domain, while the magnitude of mass transfer timescale (i.e., the reciprocal of the mass transfer rate coefficient) dominates its evolution rate. The magnitude of capacity ratio plays an important role on the mechanism driving the mass flux into the aquifer system. Specifically, for a small capacity ratio, solute loading is dominated by the density-driven transport, while with increasing capacity ratio local mass transfer dominated solute loading may occur at later times. At significantly large times, however, both mechanisms contribute comparably to solute loading. Sherwood Number could be a nonmonotonic function of mass transfer timescale due to complicated interactions of solute between source zone, mobile zone and immobile zone in the top boundary layer, resulting in accordingly a similar behavior of the total mass. The initial assessment provides important insights into unstable density-driven flow and transport in the presence of kinetic mass transfer.

The complex fluid dynamics of simple diffusion

NASA Astrophysics Data System (ADS)

Vold, Erik

2017-11-01

Diffusion as the mass transport process responsible for mixing fluids at the atomic level is often underestimated in its complexity. An initial discontinuity between two species of different atomic masses exhibits a mass density discontinuity under isothermal pressure equilibrium implying equal species molar densities. The self-consistent kinetic transport processes across such an interface leads to a zero sum of mass flux relative to the center of mass and so diffusion alone cannot relax an initially stationary mass discontinuity nor broaden the density profile at the interface. The diffusive mixing leads to a molar imbalance which drives a center of mass velocity which moves the heavier species toward the lighter species leading to the interfacial density relaxation. Simultaneously, the species non-zero molar flux modifies the pressure profile in a transient wave and in a local perturbation. The resulting center of mass velocity has two components; one, associated with the divergence of the flow, persists in the diffusive mixing region throughout the diffusive mixing process, and two, travelling waves at the front of the pressure perturbations propagate away from the mixing region. The momentum in these waves is necessary to maintain momentum conservation in the center of mass frame. Thus, in a number of ways, the diffusive mixing provides feedback into the small scale advective motions. Numerical methods which diffuse all species assuming P-T equilibrium may not recover the subtle dynamics of mass transport at an interface. Work performed by the LANS, LLC, under USDOE Contract No. DE-AC52-06NA25396, funded by the (ASC) Program.

Measurement of the coagulation dynamics of bovine liver using the modified microscopic Beer-Lambert law.

PubMed

Terenji, Albert; Willmann, Stefan; Osterholz, Jens; Hering, Peter; Schwarzmaier, Hans-Joachim

2005-06-01

During heating, the optical properties of biological tissues change with the coagulation state. In this study, we propose a technique, which uses these changes to monitor the coagulation process during laser-induced interstitial thermotherapy (LITT). Untreated and coagulated (water bath, temperatures between 35 degrees C and 90 degrees C for 20 minutes.) samples of bovine liver tissue were examined using a Nd:YAG (lambda = 1064 nm) frequency-domain reflectance spectrometer. We determined the time integrated intensities (I(DC)) and the phase shifts (Phi) of the photon density waves after migration through the tissue. From these measured quantities, the time of flight (TOF) of the photons and the absorption coefficients of the samples were derived using the modified microscopic Beer-Lambert law. The absorption coefficients of the liver samples decreased significantly with the temperature in the range between 50 degrees C and 70 degrees C. At the same time, the TOF of the investigated photos was found increased indicating an increased scattering. The coagulation dynamics could be well described using the Arrhenius formalism with the activation energy of 106 kJ/mol and the frequency factor of 1.59 x 10(13)/second. Frequency-domain reflectance spectroscopy in combination with the modified microscopic Beer-Lambert (MBL) is suitable to measure heat induced changes in the absorption and scattering properties of bovine liver in vitro. The technique may be used to monitor the coagulation dynamics during local thermo-coagulation in vivo. Copyright 2005 Wiley-Liss, Inc.

Volume and structural relaxation in compressed sodium borate glass.

PubMed

Svenson, Mouritz N; Youngman, Randall E; Yue, Yuanzheng; Rzoska, Sylwester J; Bockowski, Michal; Jensen, Lars R; Smedskjaer, Morten M

2016-11-21

The structure and properties of glass can be modified through compression near the glass transition temperature (T g ), and such modified structure and properties can be maintained at ambient temperature and pressure. However, once the compressed glass undergoes annealing near T g at ambient pressure, the modified structure and properties will relax. The challenging question is how the property relaxation is correlated with both the local and the medium-range structural relaxation. In this paper, we answer this question by studying the volume (density) and structural relaxation of a sodium borate glass that has first been pressure-quenched from its T g at 1 GPa, and then annealed at ambient pressure under different temperature-time conditions. Using 11 B MAS NMR and Raman spectroscopy, we find that the pressure-induced densification of the glass is accompanied by a conversion of six-membered rings into non-ring trigonal boron (B III ) units, i.e. a structural change in medium-range order, and an increase in the fraction of tetrahedral boron (B IV ), i.e. a structural change in short-range order. These pressure-induced structural conversions are reversible during ambient pressure annealing near T g , but exhibit a dependence on the annealing temperature, e.g. the ring/non-ring B III ratio stabilizes at different values depending on the applied annealing temperature. We find that conversions between structural units cannot account for the pressure-induced densification, and instead we suggest the packing of structural units as the main densification mechanism.

Using sewage sludge pyrolytic gas to modify titanium alloy to obtain high-performance anodes in bio-electrochemical systems

NASA Astrophysics Data System (ADS)

Gu, Yuan; Ying, Kang; Shen, Dongsheng; Huang, Lijie; Ying, Xianbin; Huang, Haoqian; Cheng, Kun; Chen, Jiazheng; Zhou, Yuyang; Chen, Ting; Feng, Huajun

2017-12-01

Titanium is under consideration as a potential stable bio-anode because of its high conductivity, suitable mechanical properties, and electrochemical inertness in the operating potential window of bio-electrochemical systems; however, its application is limited by its poor electron-transfer capacity with electroactive bacteria and weak ability to form biofilms on its hydrophobic surface. This study reports an effective and low-cost way to convert a hydrophobic titanium alloy surface into a hydrophilic surface that can be used as a bio-electrode with higher electron-transfer rates. Pyrolytic gas of sewage sludge is used to modify the titanium alloy. The current generation, anodic biofilm formation surface, and hydrophobicity are systematically investigated by comparing bare electrodes with three modified electrodes. Maximum current density (15.80 A/m2), achieved using a modified electrode, is 316-fold higher than that of the bare titanium alloy electrode (0.05 A/m2) and that achieved by titanium alloy electrodes modified by other methods (12.70 A/m2). The pyrolytic gas-modified titanium alloy electrode can be used as a high-performance and scalable bio-anode for bio-electrochemical systems because of its high electron-transfer rates, hydrophilic nature, and ability to achieve high current density.

Particle-in-cell modeling of laser Thomson scattering in low-density plasmas at elevated laser intensities

NASA Astrophysics Data System (ADS)

Powis, Andrew T.; Shneider, Mikhail N.

2018-05-01

Incoherent Thomson scattering is a non-intrusive technique commonly used for measuring local plasma density. Within low-density, low-temperature plasmas and for sufficient laser intensity, the laser may perturb the local electron density via the ponderomotive force, causing the diagnostic to become intrusive and leading to erroneous results. A theoretical model for this effect is validated numerically via kinetic simulations of a quasi-neutral plasma using the particle-in-cell technique.

Local invariants in non-ideal flows of neutral fluids and two-fluid plasmas

NASA Astrophysics Data System (ADS)

Zhu, Jian-Zhou

2018-03-01

The main objective is the locally invariant geometric object of any (magneto-)fluid dynamics with forcing and damping (nonideal), while more attention is paid to the untouched dynamical properties of two-fluid fashion. Specifically, local structures, beyond the well-known "frozen-in" to the barotropic flows of the generalized vorticities, of the two-fluid model of plasma flows are presented. More general non-barotropic situations are also considered. A modified Euler equation [T. Tao, "Finite time blowup for Lagrangian modifications of the three-dimensional Euler equation," Ann. PDE 2, 9 (2016)] is also accordingly analyzed and remarked from the angle of view of the two-fluid model, with emphasis on the local structures. The local constraints of high-order differential forms such as helicity, among others, find simple formulation for possible practices in modeling the dynamics. Thus, the Cauchy invariants equation [N. Besse and U. Frisch, "Geometric formulation of the Cauchy invariants for incompressible Euler flow in flat and curved spaces," J. Fluid Mech. 825, 412 (2017)] may be enabled to find applications in non-ideal flows. Some formal examples are offered to demonstrate the calculations, and particularly interestingly the two-dimensional-three-component (2D3C) or the 2D passive scalar problem presents that a locally invariant Θ = 2θζ, with θ and ζ being, respectively, the scalar value of the "vertical velocity" (or the passive scalar) and the "vertical vorticity," may be used as if it were the spatial density of the globally invariant helicity, providing a Lagrangian prescription to control the latter in some situations of studying its physical effects in rapidly rotating flows (ubiquitous in atmosphere of astrophysical objects) with marked 2D3C vortical modes or in purely 2D passive scalars.

Local magnetizations in impure two-dimensional antiferromagnets

NASA Astrophysics Data System (ADS)

van Luijk, J. A.; Arts, A. F. M.; de Wijn, H. W.

1980-03-01

The local magnetizations near dilute substitutional impurities in the quadratic-layer antiferromagnet K2MnF4 are studied both experimentally and theoretically. The impurities considered are the nonmagnetic Zn and Mg, as well as Ni. The magnetizations are probed through the positions of the impurity-associated satellites in the nuclear magnetic resonance of the out-of-layer and in-layer 19F nuclei adjacent to the magnetic ions. It is discussed in which way the effects of lattice deformations can be eliminated in order to obtain the variations of the local magnetizations with temperature. The theoretical treatment is based on Green's-function techniques. The decoupling employed is within the local spin-deviation operators and accounts for correlation between nearest neighbors. It reduces the renormalized spin-wave Hamiltonian to an effective quadratic form, rendering decoupling of Green's functions unnecessary. The spectral distributions of the excitations are calculated including local modes. The theory is subsequently applied to the 13-site cluster consisting of the impurity and the first three shells of Mn around it. Good agreement is found. The magnetization is significantly modified in the first shell. The further shells are only weakly affected, however somewhat stronger than in comparable three-dimensional systems. For nonmagnetic impurities the thermal spin deviation in the first shell is about 13 larger than that of the host; in the Ni-doped system the additional deviations are within 1%. The zero-point deviation of the Ni is 0.11 units of spin, as compared to 0.17 in the host. A further experimental result is a uniform shift, increasing with concentration, of the sublattice magnetization at large distance from the impurity. It must be related to the finite density of states near the zone center in two-dimensional systems. Finally, some data are presented on the local susceptibilities.

Improved localization of cellular membrane receptors using combined fluorescence microscopy and simultaneous topography and recognition imaging

NASA Astrophysics Data System (ADS)

Duman, M.; Pfleger, M.; Zhu, R.; Rankl, C.; Chtcheglova, L. A.; Neundlinger, I.; Bozna, B. L.; Mayer, B.; Salio, M.; Shepherd, D.; Polzella, P.; Moertelmaier, M.; Kada, G.; Ebner, A.; Dieudonne, M.; Schütz, G. J.; Cerundolo, V.; Kienberger, F.; Hinterdorfer, P.

2010-03-01

The combination of fluorescence microscopy and atomic force microscopy has a great potential in single-molecule-detection applications, overcoming many of the limitations coming from each individual technique. Here we present a new platform of combined fluorescence and simultaneous topography and recognition imaging (TREC) for improved localization of cellular receptors. Green fluorescent protein (GFP) labeled human sodium-glucose cotransporter (hSGLT1) expressed Chinese Hamster Ovary (CHO) cells and endothelial cells (MyEnd) from mouse myocardium stained with phalloidin-rhodamine were used as cell systems to study AFM topography and fluorescence microscopy on the same surface area. Topographical AFM images revealed membrane features such as lamellipodia, cytoskeleton fibers, F-actin filaments and small globular structures with heights ranging from 20 to 30 nm. Combined fluorescence and TREC imaging was applied to detect density, distribution and localization of YFP-labeled CD1d molecules on α-galactosylceramide (αGalCer)-loaded THP1 cells. While the expression level, distribution and localization of CD1d molecules on THP1 cells were detected with fluorescence microscopy, the nanoscale distribution of binding sites was investigated with molecular recognition imaging by using a chemically modified AFM tip. Using TREC on the inverted light microscope, the recognition sites of cell receptors were detected in recognition images with domain sizes ranging from ~ 25 to ~ 160 nm, with the smaller domains corresponding to a single CD1d molecule.

Improved localization of cellular membrane receptors using combined fluorescence microscopy and simultaneous topography and recognition imaging.

PubMed

Duman, M; Pfleger, M; Zhu, R; Rankl, C; Chtcheglova, L A; Neundlinger, I; Bozna, B L; Mayer, B; Salio, M; Shepherd, D; Polzella, P; Moertelmaier, M; Kada, G; Ebner, A; Dieudonne, M; Schütz, G J; Cerundolo, V; Kienberger, F; Hinterdorfer, P

2010-03-19

The combination of fluorescence microscopy and atomic force microscopy has a great potential in single-molecule-detection applications, overcoming many of the limitations coming from each individual technique. Here we present a new platform of combined fluorescence and simultaneous topography and recognition imaging (TREC) for improved localization of cellular receptors. Green fluorescent protein (GFP) labeled human sodium-glucose cotransporter (hSGLT1) expressed Chinese Hamster Ovary (CHO) cells and endothelial cells (MyEnd) from mouse myocardium stained with phalloidin-rhodamine were used as cell systems to study AFM topography and fluorescence microscopy on the same surface area. Topographical AFM images revealed membrane features such as lamellipodia, cytoskeleton fibers, F-actin filaments and small globular structures with heights ranging from 20 to 30 nm. Combined fluorescence and TREC imaging was applied to detect density, distribution and localization of YFP-labeled CD1d molecules on alpha-galactosylceramide (alphaGalCer)-loaded THP1 cells. While the expression level, distribution and localization of CD1d molecules on THP1 cells were detected with fluorescence microscopy, the nanoscale distribution of binding sites was investigated with molecular recognition imaging by using a chemically modified AFM tip. Using TREC on the inverted light microscope, the recognition sites of cell receptors were detected in recognition images with domain sizes ranging from approximately 25 to approximately 160 nm, with the smaller domains corresponding to a single CD1d molecule.

The Roles of Temperature and Composition in High-Pressure Structural Changes in Aluminosilicate Melts

NASA Astrophysics Data System (ADS)

Stebbins, J. F.

2009-12-01

Extensive recent NMR studies show large effects of composition on the extent of structural change in aluminosilicate glasses quenched from melts at high pressure, which correlate with observed, recovered density increases. Although such results will eventually need to be complemented by quantitative, in situ spectroscopic and scattering measurements, they already provide important constraints on the types of models necessary to capture the complexity of structure-property relationships for multicomponent natural magmas. For example, smaller and/or higher charged network modifier/charge compensator cations (e.g. Mg2+ vs. Ca2+, Ca2+ vs. K+) generally promote greater densification as well as increased conversion of four-coordinated to five- and six-coordinated Al (Al-27 NMR), but such effects may be non-linear in mixed-cation systems. At the same time, simple calculations with estimates of changes in partial molar volumes suggest that much of the observed density increases must be due to compression of “soft” sites in the structure and to the accompanying narrowing of inter-tetrahedral network bond angles (e.g. Si-O-Si). These can in turn be detected as reductions in mean Na-O distances (Na-23 NMR) and shifts in Si-29 spectra. As the field strength of the modifier cation increases farther (e.g. from Ca2+ to La3+), this pattern shifts: such “intermediate” cations can react to pressure increases by increasing their own coordinations and M-O distances (La K-edge XAS), reducing effects on network cation coordination. An extreme example of this can be seen as the Al/Si ratio changes: only at low Al contents are increases in Si coordination large enough to be detected by Si-29 NMR. Numerous recent studies of high-pressure glasses by O-17 NMR (e.g. S.K. Lee et al.) have emphasized the role of non-bridging oxygens (NBO) in increases of Si and Al coordination with pressure, as well as the critical importance of this species to melt properties. It is likely that modifier cation field strength has an important effect on this process as well: it is now well-known from borosilicate analog systems that higher field-strength modifiers (e.g. Ca2+ vs. Na+) stabilize local concentrations of negative charge as on NBO. This competing effect may again complicate models of density vs. composition. At best, quenched and decompressed glasses sample the melt structure only at the high P glass transition temperature. Given that the solidus temperatures of greatest interest to geological processes generally increase with pressure, changes in melt structure with temperature become even more important. The still poorly-known effects of ambient T decompression on glass structure also need to be resolved by future studies of the kinetics of this process and key in-situ measurements. Simple estimates of density changes during quench from a high P/T melt and subsequent decompression suggest that there is not a great deal of “room” for inelastic structural relaxation in typical aluminosilicate glasses, unless the high pressure thermal expansivity has a much larger structural contribution (Si coordination shift with T?) than is known from ambient P.

The Flint Food Store Survey: combining spatial analysis with a modified Nutrition Environment Measures Survey in Stores (NEMS-S) to measure the community and consumer nutrition environments.

PubMed

Shaver, Erika R; Sadler, Richard C; Hill, Alex B; Bell, Kendall; Ray, Myah; Choy-Shin, Jennifer; Lerner, Joy; Soldner, Teresa; Jones, Andrew D

2018-06-01

The goal of the present study was to use a methodology that accurately and reliably describes the availability, price and quality of healthy foods at both the store and community levels using the Nutrition Environment Measures Survey in Stores (NEMS-S), to propose a spatial methodology for integrating these store and community data into measures for defining objective food access. Two hundred and sixty-five retail food stores in and within 2 miles (3·2 km) of Flint, Michigan, USA, were mapped using ArcGIS mapping software. A survey based on the validated NEMS-S was conducted at each retail food store. Scores were assigned to each store based on a modified version of the NEMS-S scoring system and linked to the mapped locations of stores. Neighbourhood characteristics (race and socio-economic distress) were appended to each store. Finally, spatial and kernel density analyses were run on the mapped store scores to obtain healthy food density metrics. Regression analyses revealed that neighbourhoods with higher socio-economic distress had significantly lower dairy sub-scores compared with their lower-distress counterparts (β coefficient=-1·3; P=0·04). Additionally, supermarkets were present only in neighbourhoods with <60 % African-American population and low socio-economic distress. Two areas in Flint had an overall NEMS-S score of 0. By identifying areas with poor access to healthy foods via a validated metric, this research can be used help local government and organizations target interventions to high-need areas. Furthermore, the methodology used for the survey and the mapping exercise can be replicated in other cities to provide comparable results.

Quantum Fluctuations in Quasi-One-Dimensional Dipolar Bose-Einstein Condensates

NASA Astrophysics Data System (ADS)

Edler, D.; Mishra, C.; Wächtler, F.; Nath, R.; Sinha, S.; Santos, L.

2017-08-01

Recent experiments have revealed that beyond-mean-field corrections are much more relevant in weakly interacting dipolar condensates than in their nondipolar counterparts. We show that in quasi-one-dimensional geometries quantum corrections in dipolar and nondipolar condensates are strikingly different due to the peculiar momentum dependence of the dipolar interactions. The energy correction of the condensate presents not only a modified density dependence, but it may even change from attractive to repulsive at a critical density due to the surprising role played by the transversal directions. The anomalous quantum correction translates into a strongly modified physics for quantum-stabilized droplets and dipolar solitons. Moreover, and for similar reasons, quantum corrections of three-body correlations, and hence of three-body losses, are strongly modified by the dipolar interactions. This intriguing physics can be readily probed in current experiments with magnetic atoms.

Quantum Fluctuations in Quasi-One-Dimensional Dipolar Bose-Einstein Condensates.

PubMed

Edler, D; Mishra, C; Wächtler, F; Nath, R; Sinha, S; Santos, L

2017-08-04

Recent experiments have revealed that beyond-mean-field corrections are much more relevant in weakly interacting dipolar condensates than in their nondipolar counterparts. We show that in quasi-one-dimensional geometries quantum corrections in dipolar and nondipolar condensates are strikingly different due to the peculiar momentum dependence of the dipolar interactions. The energy correction of the condensate presents not only a modified density dependence, but it may even change from attractive to repulsive at a critical density due to the surprising role played by the transversal directions. The anomalous quantum correction translates into a strongly modified physics for quantum-stabilized droplets and dipolar solitons. Moreover, and for similar reasons, quantum corrections of three-body correlations, and hence of three-body losses, are strongly modified by the dipolar interactions. This intriguing physics can be readily probed in current experiments with magnetic atoms.

Local density measurement of additive manufactured copper parts by instrumented indentation

NASA Astrophysics Data System (ADS)

Santo, Loredana; Quadrini, Fabrizio; Bellisario, Denise; Tedde, Giovanni Matteo; Zarcone, Mariano; Di Domenico, Gildo; D'Angelo, Pierpaolo; Corona, Diego

2018-05-01

Instrumented flat indentation has been used to evaluate local density of additive manufactured (AM) copper samples with different relative density. Indentations were made by using tungsten carbide (WC) flat pins with 1 mm diameter. Pure copper powders were used in a selective laser melting (SLM) machine to produce samples to test. By changing process parameters, samples density was changed from the relative density of 63% to 71%. Indentation tests were performed on the xy surface of the AM samples. In order to make a correlation between indentation test results and sample density, the indentation pressure at fixed displacement was selected. Results show that instrumented indentation is a valid technique to measure density distribution along the geometry of an SLM part. In fact, a linear trend between indentation pressure and sample density was found for the selected density range.

White Dwarfs in Wide Binaries and the Age of the Galaxy

NASA Astrophysics Data System (ADS)

Smith, John Allyn

A comprehensive study of common proper binary systems suspected of containing white dwarf stars is being conducted by Oswalt and collaborators (Oswalt et al. 1988). These systems usually contain a white dwarf and a main sequence star. In the present study, we use the white dwarf luminosity function to determine the age of the local Galactic disk as well as the local space density of white dwarfs. We obtained BVRI photometry of approximately 475 systems (of 512) which were found to contain about 325 white dwarfs. Of these white dwarfs, 152 met the selection criteria for our study and were used in the final analysis. Using this largest sample of cool white dwarfs in binary systems observed to date, we have determined an age for the Galactic disk of 9.7-0.8+0.9 Gyr which yields a lower limit age for the Universe of about 11.7 Gyr. Recent globular cluster studies agree to within ±1σ for the Galaxy age derived from our Disk age. The latest cosmologically derived age for the Universe, modified for the recently released Hipparcos data, is now in accordance with our age estimates for the Universe, for H o (69 km s-1 Mpc-1) and an inflationary cosmology. Further, our age is in accord with the ages derived for the Galaxy from nucleocomsochronology and meteoritic sample analyses. As a part of this work, we have determined the white dwarf space density to be 4.5 ± 1.0 10-3 pc-3, in accord with the results previously reported by Liebert, Dahn & Monet (1987). This space density corresponds to a white dwarf birthrate of 4.65 × 10-13 yr-1 pc-3. This research also details a unique approach to calculating and correcting for the incompleteness of a proper motion and magnitude selected stellar sample.

Uptake Mechanism of ApoE-Modified Nanoparticles on Brain Capillary Endothelial Cells as a Blood-Brain Barrier Model

PubMed Central

Wagner, Sylvia; Zensi, Anja; Wien, Sascha L.; Tschickardt, Sabrina E.; Maier, Wladislaw; Vogel, Tikva; Worek, Franz; Pietrzik, Claus U.; Kreuter, Jörg; von Briesen, Hagen

2012-01-01

Background The blood-brain barrier (BBB) represents an insurmountable obstacle for most drugs thus obstructing an effective treatment of many brain diseases. One solution for overcoming this barrier is a transport by binding of these drugs to surface-modified nanoparticles. Especially apolipoprotein E (ApoE) appears to play a major role in the nanoparticle-mediated drug transport across the BBB. However, at present the underlying mechanism is incompletely understood. Methodology/Principal Findings In this study, the uptake of the ApoE-modified nanoparticles into the brain capillary endothelial cells was investigated to differentiate between active and passive uptake mechanism by flow cytometry and confocal laser scanning microscopy. Furthermore, different in vitro co-incubation experiments were performed with competing ligands of the respective receptor. Conclusions/Significance This study confirms an active endocytotic uptake mechanism and shows the involvement of low density lipoprotein receptor family members, notably the low density lipoprotein receptor related protein, on the uptake of the ApoE-modified nanoparticles into the brain capillary endothelial cells. This knowledge of the uptake mechanism of ApoE-modified nanoparticles enables future developments to rationally create very specific and effective carriers to overcome the blood-brain barrier. PMID:22396775

Uptake mechanism of ApoE-modified nanoparticles on brain capillary endothelial cells as a blood-brain barrier model.

PubMed

Wagner, Sylvia; Zensi, Anja; Wien, Sascha L; Tschickardt, Sabrina E; Maier, Wladislaw; Vogel, Tikva; Worek, Franz; Pietrzik, Claus U; Kreuter, Jörg; von Briesen, Hagen

2012-01-01

The blood-brain barrier (BBB) represents an insurmountable obstacle for most drugs thus obstructing an effective treatment of many brain diseases. One solution for overcoming this barrier is a transport by binding of these drugs to surface-modified nanoparticles. Especially apolipoprotein E (ApoE) appears to play a major role in the nanoparticle-mediated drug transport across the BBB. However, at present the underlying mechanism is incompletely understood. In this study, the uptake of the ApoE-modified nanoparticles into the brain capillary endothelial cells was investigated to differentiate between active and passive uptake mechanism by flow cytometry and confocal laser scanning microscopy. Furthermore, different in vitro co-incubation experiments were performed with competing ligands of the respective receptor. This study confirms an active endocytotic uptake mechanism and shows the involvement of low density lipoprotein receptor family members, notably the low density lipoprotein receptor related protein, on the uptake of the ApoE-modified nanoparticles into the brain capillary endothelial cells. This knowledge of the uptake mechanism of ApoE-modified nanoparticles enables future developments to rationally create very specific and effective carriers to overcome the blood-brain barrier.

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.

PubMed

Tran, Fabien; Blaha, Peter

2017-05-04

Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.

A marked correlation function for constraining modified gravity models

NASA Astrophysics Data System (ADS)

White, Martin

2016-11-01

Future large scale structure surveys will provide increasingly tight constraints on our cosmological model. These surveys will report results on the distance scale and growth rate of perturbations through measurements of Baryon Acoustic Oscillations and Redshift-Space Distortions. It is interesting to ask: what further analyses should become routine, so as to test as-yet-unknown models of cosmic acceleration? Models which aim to explain the accelerated expansion rate of the Universe by modifications to General Relativity often invoke screening mechanisms which can imprint a non-standard density dependence on their predictions. This suggests density-dependent clustering as a `generic' constraint. This paper argues that a density-marked correlation function provides a density-dependent statistic which is easy to compute and report and requires minimal additional infrastructure beyond what is routinely available to such survey analyses. We give one realization of this idea and study it using low order perturbation theory. We encourage groups developing modified gravity theories to see whether such statistics provide discriminatory power for their models.

Local and Total Density Measurements in Ice Shapes

NASA Technical Reports Server (NTRS)

Vargas, Mario; Broughton, Howard; Sims, James J.; Bleeze, Brian; Gaines, Vatanna

2005-01-01

Preliminary measurements of local and total densities inside ice shapes were obtained from ice shapes grown in the NASA Glenn Research Tunnel for a range of glaze ice, rime ice, and mixed phase ice conditions on a NACA 0012 airfoil at 0 angle of attack. The ice shapes were removed from the airfoil and a slice of ice 3 mm thick was obtained using a microtome. The resulting samples were then x-rayed to obtain a micro-radiography, the film was digitized, and image processing techniques were used to extract the local and total density values.

Modern Possibilities for Calculating Some Properties of Molecules and Crystals from the Experimental Electron Density

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

Stash, A.I.; Tsirelson, V.G.

2005-03-01

Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes itmore » possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.« less

Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

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

Kutzler, F.W.; Painter, G.S.

1991-03-15

The rapid variation of charge and spin densities in atoms and molecules provides a severe test for local-density-functional theory and for the use of gradient corrections. In the study reported in this paper, we use the Langreth, Mehl, and Hu (LMH) functional and the generalized gradient approximation (GGA) of Perdew and Yue to calculate {ital s}-{ital d} transition energies, 4{ital s} ionization energies, and 3{ital d} ionization energies for the 3{ital d} transition-metal atoms. These calculations are compared with results from the local-density functional of Vosko, Wilk, and Nusair. By comparison with experimental energies, we find that the gradient functionalsmore » are only marginally more successful than the local-density approximation in calculating energy differences between states in transition-metal atoms. The GGA approximation is somewhat better than the LMH functional for most of the atoms studied, although there are several exceptions.« less

A class of minimally modified gravity theories

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

Lin, Chunshan; Mukohyama, Shinji, E-mail: chunshan.lin@yukawa.kyoto-u.ac.jp, E-mail: shinji.mukohyama@yukawa.kyoto-u.ac.jp

We investigate the Hamiltonian structure of a class of gravitational theories whose actions are linear in the lapse function. We derive the necessary and sufficient condition for a theory in this class to have two or less local physical degrees of freedom. As an application we then find several concrete examples of modified gravity theories in which the total number of local physical degrees of freedom in the gravity sector is two.

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

NASA Astrophysics Data System (ADS)

Ochsenfeld, Christian; Head-Gordon, Martin

1997-05-01

To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size ( M), in case of D-CPSCF for all O( M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms.

Densities of dextrose-free intrathecal local anesthetics, opioids, and combinations measured at 37 degrees C.

PubMed

Richardson, M G; Wissler, R N

1997-01-01

Dextrose-free anesthetic medications are commonly used to provide subarachnoid anesthesia and analgesia. Hypobaricity has been proposed as a mechanism to explain postural effects on the extent of sensory block produced by these drugs. Densities of dextrose-free solutions of local anesthetics and opioids, and commonly used anesthetic/opioid mixtures were determined at 37.00 degrees C for comparison with the density of human cerebrospinal fluid (CSF). Measurements accurate to 0.00001 g/mL were performed using a mechanical oscillation resonance frequency density meter. All undiluted solutions tested are hypobaric relative to human lumbar CSF with the exception of lidocaine 1.5% and 2.0% with epinephrine 1:200,000. All mixtures of local anesthetics and opioids tested are hypobaric. We observed good agreement between measured densities and calculated weighted average densities of anesthetic mixtures. While the influence of baricity on the clinical effects of dextrose-free intrathecal anesthetics remains controversial, attempts to attribute postural effects to the baricity of these drugs requires establishment of accurate density values. These density data may facilitate elucidation of the mechanisms underlying the behavior of dextrose-free intrathecal anesthetics.

On the Impact of Localization and Density Control Algorithms in Target Tracking Applications for Wireless Sensor Networks

PubMed Central

Campos, Andre N.; Souza, Efren L.; Nakamura, Fabiola G.; Nakamura, Eduardo F.; Rodrigues, Joel J. P. C.

2012-01-01

Target tracking is an important application of wireless sensor networks. The networks' ability to locate and track an object is directed linked to the nodes' ability to locate themselves. Consequently, localization systems are essential for target tracking applications. In addition, sensor networks are often deployed in remote or hostile environments. Therefore, density control algorithms are used to increase network lifetime while maintaining its sensing capabilities. In this work, we analyze the impact of localization algorithms (RPE and DPE) and density control algorithms (GAF, A3 and OGDC) on target tracking applications. We adapt the density control algorithms to address the k-coverage problem. In addition, we analyze the impact of network density, residual integration with density control, and k-coverage on both target tracking accuracy and network lifetime. Our results show that DPE is a better choice for target tracking applications than RPE. Moreover, among the evaluated density control algorithms, OGDC is the best option among the three. Although the choice of the density control algorithm has little impact on the tracking precision, OGDC outperforms GAF and A3 in terms of tracking time. PMID:22969329

The effects of intragrain defects on the local photoresponse of polycrystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Inoue, N.; Wilmsen, C. W.; Jones, K. A.

1981-02-01

Intragrain defects in Wacker cast and Monsanto zone-refined polycrystalline silicon materials were investigated using the electron-beam-induced current (EBIC) technique. The EBIC response maps were compared with etch pit, local diffusion length and local photoresponse measurements. It was determined that the Wacker polycrystalline silicon has a much lower density of defects than does the Monsanto polycrystalline silicon and that most of the defects in the Wacker material are not active recombination sites. A correlation was found between the recombination site density, as determined by EBIC, and the local diffusion length. It is shown that a large density of intragrain recombination sites greatly reduces the minority carrier diffusion length and thus can significantly reduce the photoresponse of solar cells.

Femtosecond laser correction of presbyopia (INTRACOR) in emmetropes using a modified pattern.

PubMed

Thomas, Bettina C; Fitting, Anna; Auffarth, Gerd U; Holzer, Mike P

2012-12-01

To evaluate functional results and corneal changes after femtosecond laser correction of presbyopia (INTRACOR, Technolas Perfect Vision GmbH) in emmetropes using a modified treatment pattern over a 12-month period. Twenty eyes from 20 emmetropic patients were treated with a modified intrastromal INTRACOR pattern consisting of 5 central rings and 8 radial cuts in a prospective, nonrandomized, uncontrolled, open, single-center, clinical study. Refraction, visual acuity, endothelial cell density, corneal pachymetry, total corneal power, and stray light were evaluated preoperatively and 1 (except endothelial cell density and stray light), 3, 6, and 12 months postoperatively. Patients filled out a subjective questionnaire at 12 months postoperatively. Comparison of preoperative versus 12-month postoperative median values revealed a significant improvement in uncorrected near visual acuity (UNVA) from 0.60 (20/80) to 0.10 logMAR (20/25) (P<.0001) and a significant decrease in corrected distance visual acuity (CDVA) from -0.10 (20/16) to 0.00 logMAR (20/20), which equals a median loss of one line (P=.0005). Fifteen percent of patients lost two lines of CDVA in the treated eye. Subjective spherical equivalent refraction remained unchanged at 0.00 diopters (D) (P=.194). After INTRACOR treatment, significant corneal steepening of 1.40 D and midperipheral flattening of 0.50 D occurred (both P<.0001). Corneal pachymetry at the thinnest point and endothelial cell density did not change significantly (P=.829 and P=.058, respectively). After 12 months, the modified INTRACOR pattern improved UNVA in emmetropic patients without inducing a myopic shift or significant changes in endothelial cell density or pachymetry. Copyright 2012, SLACK Incorporated.

Using public health and community partnerships to reduce density of alcohol outlets.

PubMed

Jernigan, David H; Sparks, Michael; Yang, Evelyn; Schwartz, Randy

2013-04-11

Excessive alcohol use causes approximately 80,000 deaths in the United States each year. The Guide to Community Preventive Services recommends reducing the density of alcohol outlets - the number of physical locations in which alcoholic beverages are available for purchase either per area or per population - through the use of regulatory authority as an effective strategy for reducing excessive alcohol consumption and related harms. We briefly review the research on density of alcohol outlets and public health and describe the powers localities have to influence alcohol outlet density. We summarize Regulating Alcohol Outlet Density: An Action Guide, which describes steps that local communities can take to reduce outlet density and the key competencies and resources of state and local health departments. These include expertise in public health surveillance and evaluation methods, identification and tracking of outcome measures, geographic information systems (GIS) mapping, community planning and development of multisector efforts, and education of community leaders and policy makers. We illustrate the potential for partnerships between public health agencies and local communities by presenting a contemporary case study from Omaha, Nebraska. Public health agencies have a vital and necessary role to play in efforts to reduce alcohol outlet density. They are often unaware of the potential of this strategy and have strong potential partners in the thousands of community coalitions nationwide that are focused on reducing alcohol-related problems.

Using Public Health and Community Partnerships to Reduce Density of Alcohol Outlets

PubMed Central

Sparks, Michael; Yang, Evelyn; Schwartz, Randy

2013-01-01

Excessive alcohol use causes approximately 80,000 deaths in the United States each year. The Guide to Community Preventive Services recommends reducing the density of alcohol outlets — the number of physical locations in which alcoholic beverages are available for purchase either per area or per population — through the use of regulatory authority as an effective strategy for reducing excessive alcohol consumption and related harms. We briefly review the research on density of alcohol outlets and public health and describe the powers localities have to influence alcohol outlet density. We summarize Regulating Alcohol Outlet Density: An Action Guide, which describes steps that local communities can take to reduce outlet density and the key competencies and resources of state and local health departments. These include expertise in public health surveillance and evaluation methods, identification and tracking of outcome measures, geographic information systems (GIS) mapping, community planning and development of multisector efforts, and education of community leaders and policy makers. We illustrate the potential for partnerships between public health agencies and local communities by presenting a contemporary case study from Omaha, Nebraska. Public health agencies have a vital and necessary role to play in efforts to reduce alcohol outlet density. They are often unaware of the potential of this strategy and have strong potential partners in the thousands of community coalitions nationwide that are focused on reducing alcohol-related problems. PMID:23578401

Performance of polyacrylonitrile-carbon nanotubes composite on carbon cloth as electrode material for microbial fuel cells.

PubMed

Kim, Sun-Il; Lee, Jae-Wook; Roh, Sung-Hee

2011-02-01

The performance of carbon nanotubes composite-modified carbon cloth electrodes in two-chambered microbial fuel cell (MFC) was investigated. The electrode modified with polyacrylonitrile-carbon nanotubes (PAN-CNTs) composite showed better electrochemical performance than that of plain carbon cloth. The MFC with the composite-modified anode containing 5 mg/cm2 PAN-CNTs exhibited a maximum power density of 480 mW/m2.

Statistics of intensity in adaptive-optics images and their usefulness for detection and photometry of exoplanets.

PubMed

Gladysz, Szymon; Yaitskova, Natalia; Christou, Julian C

2010-11-01

This paper is an introduction to the problem of modeling the probability density function of adaptive-optics speckle. We show that with the modified Rician distribution one cannot describe the statistics of light on axis. A dual solution is proposed: the modified Rician distribution for off-axis speckle and gamma-based distribution for the core of the point spread function. From these two distributions we derive optimal statistical discriminators between real sources and quasi-static speckles. In the second part of the paper the morphological difference between the two probability density functions is used to constrain a one-dimensional, "blind," iterative deconvolution at the position of an exoplanet. Separation of the probability density functions of signal and speckle yields accurate differential photometry in our simulations of the SPHERE planet finder instrument.

System for tomographic determination of the power distribution in electron beams

DOEpatents

Elmer, John W.; Teruya, Alan T.; O'Brien, Dennis W.

1995-01-01

A tomographic technique for measuring the current density distribution in electron beams using electron beam profile data acquired from a modified Faraday cup to create an image of the current density in high and low power beams. The modified Faraday cup includes a narrow slit and is rotated by a stepper motor and can be moved in the x, y and z directions. The beam is swept across the slit perpendicular thereto and controlled by deflection coils, and the slit rotated such that waveforms are taken every few degrees form 0.degree. to 360.degree. and the waveforms are recorded by a digitizing storage oscilloscope. Two-dimensional and three-dimensional images of the current density distribution in the beam can be reconstructed by computer tomography from this information, providing quantitative information about the beam focus and alignment.

System for tomographic determination of the power distribution in electron beams

DOEpatents

Elmer, J.W.; Teruya, A.T.; O`Brien, D.W.

1995-11-21

A tomographic technique for measuring the current density distribution in electron beams using electron beam profile data acquired from a modified Faraday cup to create an image of the current density in high and low power beams. The modified Faraday cup includes a narrow slit and is rotated by a stepper motor and can be moved in the x, y and z directions. The beam is swept across the slit perpendicular thereto and controlled by deflection coils, and the slit rotated such that waveforms are taken every few degrees form 0{degree} to 360{degree} and the waveforms are recorded by a digitizing storage oscilloscope. Two-dimensional and three-dimensional images of the current density distribution in the beam can be reconstructed by computer tomography from this information, providing quantitative information about the beam focus and alignment. 12 figs.

A Tomographic Method for the Reconstruction of Local Probability Density Functions

NASA Technical Reports Server (NTRS)

Sivathanu, Y. R.; Gore, J. P.

1993-01-01

A method of obtaining the probability density function (PDF) of local properties from path integrated measurements is described. The approach uses a discrete probability function (DPF) method to infer the PDF of the local extinction coefficient from measurements of the PDFs of the path integrated transmittance. The local PDFs obtained using the method are compared with those obtained from direct intrusive measurements in propylene/air and ethylene/air diffusion flames. The results of this comparison are good.

Perceived and Objective Measures of Neighborhood Environment for Physical Activity Among Mexican Adults, 2011

PubMed Central

Salvo, Deborah; Lamadrid-Figueroa, Héctor; Hernández, Bernardo; Rivera-Dommarco, Juan A.; Pratt, Michael

2016-01-01

Introduction Environmental supports for physical activity may help residents to be physically active. However, such supports might not help if residents’ perceptions of the built environment do not correspond with objective measures. We assessed the associations between objective and perceived measures of the built environment among adults in Cuernavaca, Mexico, and examined whether certain variables modified this relationship. Methods We conducted a population-based (n = 645) study in 2011 that used objective (based on geographic information systems) and perceived (by questionnaire) measures of the following features of the built environment: residential density, mixed-land use, intersection density, and proximity to parks and transit stops. We used linear regression to assess the adjusted associations between these measures and to identify variables modifying these relationships. Results Adjusted associations were significant for all features (P < .05) except intersection density and proximity to transit stops. Significantly stronger associations between perceived and objective measures were observed among participants with low socioeconomic status, participants who did not own a motor vehicle or did not meet physical activity recommendations, and participants perceiving parks as safe. Conclusion Perceived measures of residential density, mixed-land use, and proximity to parks are associated with objective environmental measures related to physical activity. However, in Mexico, it should not be assumed that perceived measures of intersection density and proximity to transit stops are the same as objective measures. Our results are consistent with those from high-income countries in that associations between perceived and objective measures are modified by individual sociodemographic and psychosocial factors. PMID:27281391

Workshop on the Detection, Classification, Localization and Density Estimation of Marine Mammals Using Passive Acoustics - 2015

DTIC Science & Technology

2015-09-30

together the research community working on marine mammal acoustics to discuss detection, classification, localization and density estimation methods...and Density Estimation of Marine Mammals Using Passive Acoustics - 2015 John A. Hildebrand Scripps Institution of Oceanography UCSD La Jolla...dclde LONG-TERM GOALS The goal of this project was to bring together the community of researchers working on methods for detection

Localized Density/Drag Prediction for Improved Onboard Orbit Propagation

DTIC Science & Technology

2009-09-01

Localized Density/Drag Prediction for Improved Onboard Orbit Propagation Nathan B. Stastny, Frank R. Chavez, Chin Lin, T. Alan Lovell , Robert A...Terrestrial Physics, Vol. 70, 774-793, 2008 3. Storz, M.F, Bowman, B.R., Branson, J.I., High Accuracy Satellite Drag Model (HASDM), AIAA/ AAS ...Geomagnetic Indices, AIAA/ AAS Astrodynamics Specialist Conference, Honolulu, HI, Aug. 2008 5. Bruinsma, S., Biancale, R., Total Densities Derived from

Fluctuations and symmetry energy in nuclear fragmentation dynamics.

PubMed

Colonna, M

2013-01-25

Within a dynamical description of nuclear fragmentation, based on the liquid-gas phase transition scenario, we explore the relation between neutron-proton density fluctuations and nuclear symmetry energy. We show that, along the fragmentation path, isovector fluctuations follow the evolution of the local density and approach an equilibrium value connected to the local symmetry energy. Higher-density regions are characterized by smaller average asymmetry and narrower isotopic distributions. This dynamical analysis points out that fragment final state isospin fluctuations can probe the symmetry energy of the density domains from which fragments originate.

Identifying landscape features associated with Rift Valley fever virus transmission, Ferlo region, Senegal, using very high spatial resolution satellite imagery.

PubMed

Soti, Valérie; Chevalier, Véronique; Maura, Jonathan; Bégué, Agnès; Lelong, Camille; Lancelot, Renaud; Thiongane, Yaya; Tran, Annelise

2013-03-01

Dynamics of most of vector-borne diseases are strongly linked to global and local environmental changes. Landscape changes are indicators of human activities or natural processes that are likely to modify the ecology of the diseases. Here, a landscape approach developed at a local scale is proposed for extracting mosquito favourable biotopes, and for testing ecological parameters when identifying risk areas of Rift Valley fever (RVF) transmission. The study was carried out around Barkedji village, Ferlo region, Senegal. In order to test whether pond characteristics may influence the density and the dispersal behaviour of RVF vectors, and thus the spatial variation in RVFV transmission, we used a very high spatial resolution remote sensing image (2.4 m resolution) provided by the Quickbird sensor to produce a detailed land-cover map of the study area. Based on knowledge of vector and disease ecology, seven landscape attributes were defined at the pond level and computed from the land-cover map. Then, the relationships between landscape attributes and RVF serologic incidence rates in small ruminants were analyzed through a beta-binomial regression. Finally, the best statistical model according to the Akaike Information Criterion corrected for small samples (AICC), was used to map areas at risk for RVF. Among the derived landscape variables, the vegetation density index (VDI) computed within a 500 m buffer around ponds was positively correlated with serologic incidence (p<0.001), suggesting that the risk of RVF transmission was higher in the vicinity of ponds surrounded by a dense vegetation cover. The final risk map of RVF transmission displays a heterogeneous spatial distribution, corroborating previous findings from the same area. Our results highlight the potential of very high spatial resolution remote sensing data for identifying environmental risk factors and mapping RVF risk areas at a local scale.

Development of a local-scale urban stream assessment method using benthic macroinvertebrates: An example from the Santa Clara Basin, California

USGS Publications Warehouse

Carter, J.L.; Purcell, A.H.; Fend, S.V.; Resh, V.H.

2009-01-01

Research that explores the biological response to urbanization on a site-specific scale is necessary for management of urban basins. Recent studies have proposed a method to characterize the biological response of benthic macroinvertebrates along an urban gradient for several climatic regions in the USA. Our study demonstrates how this general framework can be refined and applied on a smaller scale to an urbanized basin, the Santa Clara Basin (surrounding San Jose, California, USA). Eighty-four sampling sites on 14 streams in the Santa Clara Basin were used for assessing local stream conditions. First, an urban index composed of human population density, road density, and urban land cover was used to determine the extent of urbanization upstream from each sampling site. Second, a multimetric biological index was developed to characterize the response of macroinvertebrate assemblages along the urban gradient. The resulting biological index included metrics from 3 ecological categories: taxonomic composition ( Ephemeroptera, Plecoptera, and Trichoptera), functional feeding group (shredder richness), and habit ( clingers). The 90th-quantile regression line was used to define the best available biological conditions along the urban gradient, which we define as the predicted biological potential. This descriptor was then used to determine the relative condition of sites throughout the basin. Hierarchical partitioning of variance revealed that several site-specific variables (dissolved O2 and temperature) were significantly related to a site's deviation from its predicted biological potential. Spatial analysis of each site's deviation from its biological potential indicated geographic heterogeneity in the distribution of impaired sites. The presence and operation of local dams optimize water use, but modify natural flow regimes, which in turn influence stream habitat, dissolved O2, and temperature. Current dissolved O2 and temperature regimes deviate from natural conditions and appear to affect benthic macroinvertebrate assemblages. The assessment methods presented in our study provide finer-scale assessment tools for managers in urban basins. ?? North American Benthological Society.

Identifying landscape features associated with Rift Valley fever virus transmission, Ferlo region, Senegal, using very high spatial resolution satellite imagery

PubMed Central

2013-01-01

Introduction Dynamics of most of vector-borne diseases are strongly linked to global and local environmental changes. Landscape changes are indicators of human activities or natural processes that are likely to modify the ecology of the diseases. Here, a landscape approach developed at a local scale is proposed for extracting mosquito favourable biotopes, and for testing ecological parameters when identifying risk areas of Rift Valley fever (RVF) transmission. The study was carried out around Barkedji village, Ferlo region, Senegal. Methods In order to test whether pond characteristics may influence the density and the dispersal behaviour of RVF vectors, and thus the spatial variation in RVFV transmission, we used a very high spatial resolution remote sensing image (2.4 m resolution) provided by the Quickbird sensor to produce a detailed land-cover map of the study area. Based on knowledge of vector and disease ecology, seven landscape attributes were defined at the pond level and computed from the land-cover map. Then, the relationships between landscape attributes and RVF serologic incidence rates in small ruminants were analyzed through a beta-binomial regression. Finally, the best statistical model according to the Akaike Information Criterion corrected for small samples (AICC), was used to map areas at risk for RVF. Results Among the derived landscape variables, the vegetation density index (VDI) computed within a 500 m buffer around ponds was positively correlated with serologic incidence (p<0.001), suggesting that the risk of RVF transmission was higher in the vicinity of ponds surrounded by a dense vegetation cover. The final risk map of RVF transmission displays a heterogeneous spatial distribution, corroborating previous findings from the same area. Conclusions Our results highlight the potential of very high spatial resolution remote sensing data for identifying environmental risk factors and mapping RVF risk areas at a local scale. PMID:23452759

On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors.

PubMed

Körzdörfer, T

2011-03-07

It is commonly argued that the self-interaction error (SIE) inherent in semilocal density functionals is related to the degree of the electronic localization. Yet at the same time there exists a latent ambiguity in the definitions of the terms "localization" and "self-interaction," which ultimately prevents a clear and readily accessible quantification of this relationship. This problem is particularly pressing for organic semiconductor molecules, in which delocalized molecular orbitals typically alternate with localized ones, thus leading to major distortions in the eigenvalue spectra. This paper discusses the relation between localization and SIEs in organic semiconductors in detail. Its findings provide further insights into the SIE in the orbital energies and yield a new perspective on the failure of self-interaction corrections that identify delocalized orbital densities with electrons. © 2011 American Institute of Physics.

Modeling photo-bleaching kinetics to map local variations in rod rhodopsin density

NASA Astrophysics Data System (ADS)

Ehler, M.; Dobrosotskaya, J.; King, E. J.; Czaja, W.; Bonner, R. F.

2011-03-01

Localized rod photoreceptor and rhodopsin losses have been observed in post mortem histology both in normal aging and in age-related maculopathy. We propose to noninvasively map local rod rhodopsin density through analysis of the brightening of the underlying lipofuscin autofluorescence (LAF) in confocal scanning laser ophthalmoscopy (cSLO) imaging sequences starting in the dark adapted eye. The detected LAF increases as rhodopsin is bleached (time constant ~ 25sec) by the average retinal irradiance of the cSLO 488nm laser beam. We fit parameters of analytical expressions for the kinetics of rhodopsin bleaching that Lamb validated using electroretinogram recordings in human. By performing localized (~ 100μm) kinetic analysis, we create high resolution maps of the rhodopsin density. This new noninvasive imaging and analysis approach appears well-suited for measuring localized changes in the rod photoreceptors and correlating them at high spatial resolution with localized pathological changes of the retinal pigment epithelium (RPE) seen in steady-state LAF images.

Automated synthesis, insertion and detection of polyps for CT colonography

NASA Astrophysics Data System (ADS)

Sezille, Nicolas; Sadleir, Robert J. T.; Whelan, Paul F.

2003-03-01

CT Colonography (CTC) is a new non-invasive colon imaging technique which has the potential to replace conventional colonoscopy for colorectal cancer screening. A novel system which facilitates automated detection of colorectal polyps at CTC is introduced. As exhaustive testing of such a system using real patient data is not feasible, more complete testing is achieved through synthesis of artificial polyps and insertion into real datasets. The polyp insertion is semi-automatic: candidate points are manually selected using a custom GUI, suitable points are determined automatically from an analysis of the local neighborhood surrounding each of the candidate points. Local density and orientation information are used to generate polyps based on an elliptical model. Anomalies are identified from the modified dataset by analyzing the axial images. Detected anomalies are classified as potential polyps or natural features using 3D morphological techniques. The final results are flagged for review. The system was evaluated using 15 scenarios. The sensitivity of the system was found to be 65% with 34% false positive detections. Automated diagnosis at CTC is possible and thorough testing is facilitated by augmenting real patient data with computer generated polyps. Ultimately, automated diagnosis will enhance standard CTC and increase performance.

Interactions between the PDZ domains of Bazooka (Par-3) and phosphatidic acid: in vitro characterization and role in epithelial development.

PubMed

Yu, Cao Guo; Harris, Tony J C

2012-09-01

Bazooka (Par-3) is a conserved polarity regulator that organizes molecular networks in a wide range of cell types. In epithelia, it functions as a plasma membrane landmark to organize the apical domain. Bazooka is a scaffold protein that interacts with proteins through its three PDZ (postsynaptic density 95, discs large, zonula occludens-1) domains and other regions. In addition, Bazooka has been shown to interact with phosphoinositides. Here we show that the Bazooka PDZ domains interact with the negatively charged phospholipid phosphatidic acid immobilized on solid substrates or in liposomes. The interaction requires multiple PDZ domains, and conserved patches of positively charged amino acid residues appear to mediate the interaction. Increasing or decreasing levels of diacylglycerol kinase or phospholipase D-enzymes that produce phosphatidic acid-reveal a role for phosphatidic acid in Bazooka embryonic epithelial activity but not its localization. Mutating residues implicated in phosphatidic acid binding revealed a possible role in Bazooka localization and function. These data implicate a closer connection between Bazooka and membrane lipids than previously recognized. Bazooka polarity landmarks may be conglomerates of proteins and plasma membrane lipids that modify each other's activities for an integrated effect on cell polarity.

Linkages between the Urban Environment and Earth's Climate System

NASA Technical Reports Server (NTRS)

Shepherd, J. Marshall; Jin, Menglin

2003-01-01

Urbanization is one of the extreme cases of land use change. Although currently only 1.2% of the land is considered urban, the spatial coverage and density of cities are expected to rapidly increase in the near future. It is estimated that by the year 2025 60% of the world s population will live in cities (UNFP, 1999). Though urban areas are local in scale, human activity in urban environments has impacts at local, to global scale by changing atmospheric composition; impacting components of the water cycle; and modifying the carbon cycle 2nd ecosystems. For example, urban dwellers are undoubtedly familiar with "high" ozone pollution days, flash flooding in city streets, or heat stress on summer days. However, our understanding of urbanization on the total Earth-climate system is incomplete. Better understanding of how the Earth s weather, oceans, and land work together and the influence of the urban environment on this climate system is critical. This paper highlights some of the major and current issues involving interactions between urban environments and the Earth's climate system. It also captures some of the most current thinking and findings of the authors and key experts in the field.

A realistic host-vector transmission model for describing malaria prevalence pattern.

PubMed

Mandal, Sandip; Sinha, Somdatta; Sarkar, Ram Rup

2013-12-01

Malaria continues to be a major public health concern all over the world even after effective control policies have been employed, and considerable understanding of the disease biology have been attained, from both the experimental and modelling perspective. Interactions between different general and local processes, such as dependence on age and immunity of the human host, variations of temperature and rainfall in tropical and sub-tropical areas, and continued presence of asymptomatic infections, regulate the host-vector interactions, and are responsible for the continuing disease prevalence pattern.In this paper, a general mathematical model of malaria transmission is developed considering short and long-term age-dependent immunity of human host and its interaction with pathogen-infected mosquito vector. The model is studied analytically and numerically to understand the role of different parameters related to mosquitoes and humans. To validate the model with a disease prevalence pattern in a particular region, real epidemiological data from the north-eastern part of India was used, and the effect of seasonal variation in mosquito density was modelled based on local climactic data. The model developed based on general features of host-vector interactions, and modified simply incorporating local environmental factors with minimal changes, can successfully explain the disease transmission process in the region. This provides a general approach toward modelling malaria that can be adapted to control future outbreaks of malaria.

Restoration of oyster reefs in an estuarine lake: population dynamics and shell accretion

USGS Publications Warehouse

Casas, Sandra M.; La Peyre, Jerome F.; La Peyre, Megan K.

2015-01-01

Restoration activities inherently depend on understanding the spatial and temporal variation in basic demographic rates of the species of interest. For species that modify and maintain their own habitat such as the eastern oyster Crassostrea virginica, understanding demographic rates and their impacts on population and habitat success are crucial to ensuring restoration success. We measured oyster recruitment, density, size distribution, biomass, mortality and Perkinsus marinus infection intensity quarterly for 3 yr on shallow intertidal reefs created with shell cultch in March 2009. All reefs were located within Sister Lake, LA. Reefs were placed in pairs at 3 different locations within the lake; pairs were placed in low and medium energy sites within each location. Restored reefs placed within close proximity (<8 km) experienced very different development trajectories; there was high inter-site and inter-annual variation in recruitment and mortality of oysters, with only slight variation in growth curves. Despite this high variation in population dynamics, all reefs supported dense oyster populations (728 ± 102 ind. m-2) and high live oyster biomass (>14.6 kg m-2) at the end of 3 yr. Shell accretion, on average, exceeded estimated rates required to keep pace with local subsidence and shell loss. Variation in recruitment, growth and survival drives local site-specific population success, which highlights the need to understand local water quality, hydrodynamics, and metapopulation dynamics when planning restoration.

Positive density-dependent reproduction regulated by local kinship and size in an understorey tropical tree

PubMed Central

Castilla, Antonio R.; Pope, Nathaniel; Jha, Shalene

2016-01-01

Background and Aims Global pollinator declines and continued habitat fragmentation highlight the critical need to understand reproduction and gene flow across plant populations. Plant size, conspecific density and local kinship (i.e. neighbourhood genetic relatedness) have been proposed as important mechanisms influencing the reproductive success of flowering plants, but have rarely been simultaneously investigated. Methods We conducted this study on a continuous population of the understorey tree Miconia affinis in the Forest Dynamics Plot on Barro Colorado Island in central Panama. We used spatial, reproductive and population genetic data to investigate the effects of tree size, conspecific neighbourhood density and local kinship on maternal and paternal reproductive success. We used a Bayesian framework to simultaneously model the effects of our explanatory variables on the mean and variance of maternal viable seed set and siring success. Key Results Our results reveal that large trees had lower proportions of viable seeds in their fruits but sired more seeds. We documented differential effects of neighbourhood density and local kinship on both maternal and paternal reproductive components. Trees in more dense neighbourhoods produced on average more viable seeds, although this positive density effect was influenced by variance-inflation with increasing local kinship. Neighbourhood density did not have significant effects on siring success. Conclusions This study is one of the first to reveal an interaction among tree size, conspecific density and local kinship as critical factors differentially influencing maternal and paternal reproductive success. We show that both maternal and paternal reproductive success should be evaluated to determine the population-level and individual traits most essential for plant reproduction. In addition to conserving large trees, we suggest the inclusion of small trees and the conservation of dense patches with low kinship as potential strategies for strengthening the reproductive status of tropical trees. PMID:26602288

Positive density-dependent reproduction regulated by local kinship and size in an understorey tropical tree.

PubMed

Castilla, Antonio R; Pope, Nathaniel; Jha, Shalene

2016-02-01

Global pollinator declines and continued habitat fragmentation highlight the critical need to understand reproduction and gene flow across plant populations. Plant size, conspecific density and local kinship (i.e. neighbourhood genetic relatedness) have been proposed as important mechanisms influencing the reproductive success of flowering plants, but have rarely been simultaneously investigated. We conducted this study on a continuous population of the understorey tree Miconia affinis in the Forest Dynamics Plot on Barro Colorado Island in central Panama. We used spatial, reproductive and population genetic data to investigate the effects of tree size, conspecific neighbourhood density and local kinship on maternal and paternal reproductive success. We used a Bayesian framework to simultaneously model the effects of our explanatory variables on the mean and variance of maternal viable seed set and siring success. Our results reveal that large trees had lower proportions of viable seeds in their fruits but sired more seeds. We documented differential effects of neighbourhood density and local kinship on both maternal and paternal reproductive components. Trees in more dense neighbourhoods produced on average more viable seeds, although this positive density effect was influenced by variance-inflation with increasing local kinship. Neighbourhood density did not have significant effects on siring success. This study is one of the first to reveal an interaction among tree size, conspecific density and local kinship as critical factors differentially influencing maternal and paternal reproductive success. We show that both maternal and paternal reproductive success should be evaluated to determine the population-level and individual traits most essential for plant reproduction. In addition to conserving large trees, we suggest the inclusion of small trees and the conservation of dense patches with low kinship as potential strategies for strengthening the reproductive status of tropical trees. © The Author 2015. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

The StreamCat Dataset: Accumulated Attributes for NHDPlusV2(Version 2.1) Catchments Riparian Buffer for the Conterminous United States: 2010 US Census Road Density

EPA Pesticide Factsheets

This dataset represents the road density within individual, local NHDPlusV2 catchments and upstream, contributing watersheds riparian buffers. Attributes of the landscape layer were calculated for every local NHDPlusV2 catchment and accumulated to provide watershed-level metrics. (See Supplementary Info for Glossary of Terms) This data set is derived from TIGER/Line Files of roads in the conterminous United States. Road density describes how many kilometers of road exist in a square kilometer. A raster was produced using the ArcGIS Line Density Tool to form the landscape layer for analysis. (see Data Sources for links to NHDPlusV2 data and Census Data) The (kilometer of road/square kilometer) was summarized by local catchment and by watershed to produce local catchment-level and watershed-level metrics as a continuous data type (see Data Structure and Attribute Information for a description).

Do galaxy global relationships emerge from local ones? The SDSS IV MaNGA surface mass density-metallicity relation

NASA Astrophysics Data System (ADS)

Barrera-Ballesteros, Jorge K.; Heckman, Timothy M.; Zhu, Guangtun B.; Zakamska, Nadia L.; Sánchez, Sebastian F.; Law, David; Wake, David; Green, Jenny E.; Bizyaev, Dmitry; Oravetz, Daniel; Simmons, Audrey; Malanushenko, Elena; Pan, Kaike; Roman Lopes, Alexandre; Lane, Richard R.

2016-12-01

We present the stellar surface mass density versus gas metallicity (Σ*-Z) relation for more than 500 000 spatially resolved star-forming resolution elements (spaxels) from a sample of 653 disc galaxies included in the SDSS IV MaNGA survey. We find a tight relation between these local properties, with higher metallicities as the surface density increases. This relation extends over three orders of magnitude in the surface mass density and a factor of 4 in metallicity. We show that this local relationship can simultaneously reproduce two well-known properties of disc galaxies: their global mass-metallicity relationship and their radial metallicity gradients. We also find that the Σ*-Z relation is largely independent of the galaxy's total stellar mass and specific star formation rate (sSFR), except at low stellar mass and high sSFR. These results suggest that in the present-day universe local properties play a key role in determining the gas-phase metallicity in typical disc galaxies.

V/sub 3/Ga wire fabricated by the modified jelly roll technique

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

Gubser, D.U.; Francavilla, T.L.; Pande, C.S.

V/sub 3/Ga wire has been fabricated by the modified jelly roll technique for the first time. Critical current densities in magnetic fields to 22 T, critical magnetic fields, and superconducting transition temperatures are reported for this wire as a function of reaction temperature for forming the interfacial V/sub 3/Ga layer. Superconducting properties of the reacted wire are optimized for reaction temperatures between 550--580 /sup 0/C. With a reaction temperature of 580 /sup 0/C, the overall (noncopper) current density of the wire is over 10/sup 4/ amp/cm/sup 2/ at 19 T.

Characterization of the thermal conductivity for Advanced Toughened Uni-piece Fibrous Insulations

NASA Technical Reports Server (NTRS)

Stewart, David A.; Leiser, Daniel B.

1993-01-01

Advanced Toughened Uni-piece Fibrous Insulations (TUFI) is discussed in terms of their thermal response to an arc-jet air stream. A modification of the existing Ames thermal conductivity program to predict the thermal response of these functionally gradient materials is described in the paper. The modified program was used to evaluate the effect of density, surface porosity, and density gradient through the TUFI materials on the thermal response of these insulations. Predictions using a finite-difference code and calculated thermal conductivity values from the modified program were compared with in-depth temperature measurements taken from TUFI insulations during short exposures to arc-jet hypersonic air streams.

Modeling space-charge-limited current transport in spatially disordered organic semiconductors

NASA Astrophysics Data System (ADS)

Zubair, M.; Ang, Y. S.; Ang, L. K.

Charge transport properties in organic semiconductors are determined by two kinds of microscopic disorder, namely energetic disorder and the spatial disorder. It is demonstrated that the thickness dependence of space-charge limited current (SCLC) can be related to spatial disorder within the framework of fractional-dimensional space. We present a modified Mott-Gurney (MG) law in different regimes to model the varying thickness dependence in such spatially disordered materials. We analyze multiple experimental results from literature where thickness dependence of SCLC shows that the classical MG law might lead to less accurate extraction of mobility parameter, whereas the modified MG law would be a better choice in such devices. Experimental SCLC measurement in a PPV-based structure was previously modeled using a carrier-density dependent model which contradicts with a recent experiment that confirms a carrier-density independent mobility originating from the disordered morphology of the polymer. Here, this is reconciled by the modified MG law which intrinsically takes into account the effect of spatial disorder without the need of using a carrier-density dependent model. This work is supported by Singapore Temasek Laboratories (TL) Seed Grant (IGDS S16 02 05 1).

A novel carbon electrode material for highly improved EDLC performance.

PubMed

Fang, Baizeng; Binder, Leo

2006-04-20

Porous materials, developed by grafting functional groups through chemical surface modification with a surfactant, represent an innovative concept in energy storage. This work reports, in detail, the first practical realization of a novel carbon electrode based on grafting of vinyltrimethoxysilane (vtmos) functional group for energy storage in electric double layer capacitor (EDLC). Surface modification with surfactant vtmos enhances the hydrophobisation of activated carbon and the affinity toward propylene carbonate (PC) solvent, which improves the wettability of activated carbon in the electrolyte solution based on PC solvent, resulting in not only a lower resistance to the transport of electrolyte ions within micropores of activated carbon but also more usable surface area for the formation of electric double layer, and accordingly, higher specific capacitance, energy density, and power capability available from the capacitor based on modified carbon. Especially, the effects from surface modification become superior at higher discharge rate, at which much better EDLC performance (i.e., much higher energy density and power capability) has been achieved by the modified carbon, suggesting that the modified carbon is a novel and very promising electrode material of EDLC for large current applications where both high energy density and power capability are required.

Leak Detection and Location of Water Pipes Using Vibration Sensors and Modified ML Prefilter.

PubMed

Choi, Jihoon; Shin, Joonho; Song, Choonggeun; Han, Suyong; Park, Doo Il

2017-09-13

This paper proposes a new leak detection and location method based on vibration sensors and generalised cross-correlation techniques. Considering the estimation errors of the power spectral densities (PSDs) and the cross-spectral density (CSD), the proposed method employs a modified maximum-likelihood (ML) prefilter with a regularisation factor. We derive a theoretical variance of the time difference estimation error through summation in the discrete-frequency domain, and find the optimal regularisation factor that minimises the theoretical variance in practical water pipe channels. The proposed method is compared with conventional correlation-based techniques via numerical simulations using a water pipe channel model, and it is shown through field measurement that the proposed modified ML prefilter outperforms conventional prefilters for the generalised cross-correlation. In addition, we provide a formula to calculate the leak location using the time difference estimate when different types of pipes are connected.

Modifying Poisson equation for near-solute dielectric polarization and solvation free energy

NASA Astrophysics Data System (ADS)

Yang, Pei-Kun

2016-06-01

The dielectric polarization P is important for calculating the stability of protein conformation and the binding affinity of protein-protein/ligand interactions and for exploring the nonthermal effect of an external electric field on biomolecules. P was decomposed into the product of the electric dipole moment per molecule p; bulk solvent density Nbulk; and relative solvent molecular density g. For a molecular solute, 4πr2p(r) oscillates with the distance r to the solute, and g(r) has a large peak in the near-solute region, as observed in molecular dynamics (MD) simulations. Herein, the Poisson equation was modified for computing p based on the modified Gauss's law of Maxwell's equations, and the potential of the mean force was used for computing g. For one or two charged atoms in a water cluster, the solvation free energies of the solutes obtained by these equations were similar to those obtained from MD simulations.

Modified two-layer social force model for emergency earthquake evacuation

NASA Astrophysics Data System (ADS)

Zhang, Hao; Liu, Hong; Qin, Xin; Liu, Baoxi

2018-02-01

Studies of crowd behavior with related research on computer simulation provide an effective basis for architectural design and effective crowd management. Based on low-density group organization patterns, a modified two-layer social force model is proposed in this paper to simulate and reproduce a group gathering process. First, this paper studies evacuation videos from the Luan'xian earthquake in 2012, and extends the study of group organization patterns to a higher density. Furthermore, taking full advantage of the strength in crowd gathering simulations, a new method on grouping and guidance is proposed while using crowd dynamics. Second, a real-life grouping situation in earthquake evacuation is simulated and reproduced. Comparing with the fundamental social force model and existing guided crowd model, the modified model reduces congestion time and truly reflects group behaviors. Furthermore, the experiment result also shows that a stable group pattern and a suitable leader could decrease collision and allow a safer evacuation process.

Leak Detection and Location of Water Pipes Using Vibration Sensors and Modified ML Prefilter

PubMed Central

Shin, Joonho; Song, Choonggeun; Han, Suyong; Park, Doo Il

2017-01-01

This paper proposes a new leak detection and location method based on vibration sensors and generalised cross-correlation techniques. Considering the estimation errors of the power spectral densities (PSDs) and the cross-spectral density (CSD), the proposed method employs a modified maximum-likelihood (ML) prefilter with a regularisation factor. We derive a theoretical variance of the time difference estimation error through summation in the discrete-frequency domain, and find the optimal regularisation factor that minimises the theoretical variance in practical water pipe channels. The proposed method is compared with conventional correlation-based techniques via numerical simulations using a water pipe channel model, and it is shown through field measurement that the proposed modified ML prefilter outperforms conventional prefilters for the generalised cross-correlation. In addition, we provide a formula to calculate the leak location using the time difference estimate when different types of pipes are connected. PMID:28902154

Tandem organic light-emitting diodes with buffer-modified C60/pentacene as charge generation layer

NASA Astrophysics Data System (ADS)

Wang, Zhen; Zheng, Xin; Liu, Fei; Wang, Pei; Gan, Lin; Wang, Jing-jing

2017-09-01

Buffer-modified C60/pentacene as charge generation layer (CGL) is investigated to achieve effective performance of charge generation. Undoped green electroluminescent tandem organic light-emitting diodes (OLEDs) with multiple identical emissive units and using buffer-modified C60/pentacene organic semiconductor heterojunction (OHJ) as CGL are demonstrated to exhibit better current density and brightness, compared with conventional single-unit devices. The current density and brightness both can be significantly improved with increasing the thickness of Al. However, excessive thickness of Al seriously decreases the transmittance of films and damages the interface. As a result, the maximum current efficiency of 1.43 cd·A-1 at 30 mA·cm-2 can be achieved for tandem OLEDs with optimal thickness of Al. These results clearly demonstrate that Cs2CO3/Al is an effective buffer for C60/pentacene-based tandem OLEDs.

Dark matter as a ghost free conformal extension of Einstein theory

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

Barvinsky, A.O., E-mail: barvin@td.lpi.ru

We discuss ghost free models of the recently suggested mimetic dark matter theory. This theory is shown to be a conformal extension of Einstein general relativity. Dark matter originates from gauging out its local Weyl invariance as an extra degree of freedom which describes a potential flow of the pressureless perfect fluid. For a positive energy density of this fluid the theory is free of ghost instabilities, which gives strong preference to stable configurations with a positive scalar curvature and trace of the matter stress tensor. Instabilities caused by caustics of the geodesic flow, inherent in this model, serve asmore » a motivation for an alternative conformal extension of Einstein theory, based on the generalized Proca vector field. A potential part of this field modifies the inflationary stage in cosmology, whereas its rotational part at the post inflationary epoch might simulate rotating flows of dark matter.« less

Some Dynamical Effects of the Cosmological Constant

NASA Astrophysics Data System (ADS)

Axenides, M.; Floratos, E. G.; Perivolaropoulos, L.

Newton's law gets modified in the presence of a cosmological constant by a small repulsive term (antigravity) that is proportional to the distance. Assuming a value of the cosmological constant consistent with the recent SnIa data (Λ~=10-52 m-2), we investigate the significance of this term on various astrophysical scales. We find that on galactic scales or smaller (less than a few tens of kpc), the dynamical effects of the vacuum energy are negligible by several orders of magnitude. On scales of 1 Mpc or larger however we find that the vacuum energy can significantly affect the dynamics. For example we show that the velocity data in the local group of galaxies correspond to galactic masses increased by 35% in the presence of vacuum energy. The effect is even more important on larger low density systems like clusters of galaxies or superclusters.

Viral Evasion and Manipulation of Host RNA Quality Control Pathways

PubMed Central

2016-01-01

Viruses have evolved diverse strategies to maximize the functional and coding capacities of their genetic material. Individual viral RNAs are often used as substrates for both replication and translation and can contain multiple, sometimes overlapping open reading frames. Further, viral RNAs engage in a wide variety of interactions with both host and viral proteins to modify the activities of important cellular factors and direct their own trafficking, packaging, localization, stability, and translation. However, adaptations increasing the information density of small viral genomes can have unintended consequences. In particular, viral RNAs have developed features that mark them as potential targets of host RNA quality control pathways. This minireview focuses on ways in which viral RNAs run afoul of the cellular mRNA quality control and decay machinery, as well as on strategies developed by viruses to circumvent or exploit cellular mRNA surveillance. PMID:27226372

Viral Evasion and Manipulation of Host RNA Quality Control Pathways.

PubMed

Hogg, J Robert

2016-08-15

Viruses have evolved diverse strategies to maximize the functional and coding capacities of their genetic material. Individual viral RNAs are often used as substrates for both replication and translation and can contain multiple, sometimes overlapping open reading frames. Further, viral RNAs engage in a wide variety of interactions with both host and viral proteins to modify the activities of important cellular factors and direct their own trafficking, packaging, localization, stability, and translation. However, adaptations increasing the information density of small viral genomes can have unintended consequences. In particular, viral RNAs have developed features that mark them as potential targets of host RNA quality control pathways. This minireview focuses on ways in which viral RNAs run afoul of the cellular mRNA quality control and decay machinery, as well as on strategies developed by viruses to circumvent or exploit cellular mRNA surveillance. Copyright © 2016, American Society for Microbiology. All Rights Reserved.

Consistent hydrodynamic theory of chiral electrons in Weyl semimetals

NASA Astrophysics Data System (ADS)

Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.; Sukhachov, P. O.

2018-03-01

The complete set of Maxwell's and hydrodynamic equations for the chiral electrons in Weyl semimetals is presented. The formulation of the Euler equation takes into account the explicit breaking of the Galilean invariance by the ion lattice. It is shown that the Chern-Simons (or Bardeen-Zumino) contributions should be added to the electric current and charge densities in Maxwell's equations that provide the information on the separation of Weyl nodes in energy and momentum. On the other hand, these topological contributions do not directly affect the Euler equation and the energy conservation relation for the electron fluid. By making use of the proposed consistent hydrodynamic framework, we show that the Chern-Simons contributions strongly modify the dispersion relations of collective modes in Weyl semimetals. This is reflected, in particular, in the existence of distinctive anomalous Hall waves, which are sustained by the local anomalous Hall currents.

The effects of interfacial recombination and injection barrier on the electrical characteristics of perovskite solar cells

NASA Astrophysics Data System (ADS)

Shi, Lin Xing; Wang, Zi Shuai; Huang, Zengguang; Sha, Wei E. I.; Wang, Haoran; Zhou, Zhen

2018-02-01

Charge carrier recombination in the perovskite solar cells (PSCs) has a deep influence on the electrical performance, such as open circuit voltage, short circuit current, fill factor and ultimately power conversion efficiency. The impacts of injection barrier, recombination channels, doping properties of carrier transport layers and light intensity on the performance of PSCs are theoretically investigated by drift-diffusion model in this work. The results indicate that due to the injection barrier at the interfaces of perovskite and carrier transport layer, the accumulated carriers modify the electric field distribution throughout the PSCs. Thus, a zero electric field is generated at a specific applied voltage, with greatly increases the interfacial recombination, resulting in a local kink of current density-voltage (J-V) curve. This work provides an effective strategy to improve the efficiency of PSCs by pertinently reducing both the injection barrier and interfacial recombination.

Velocity bias in the distribution of dark matter halos

NASA Astrophysics Data System (ADS)

Baldauf, Tobias; Desjacques, Vincent; Seljak, Uroš

2015-12-01

The standard formalism for the coevolution of halos and dark matter predicts that any initial halo velocity bias rapidly decays to zero. We argue that, when the purpose is to compute statistics like power spectra etc., the coupling in the momentum conservation equation for the biased tracers must be modified. Our new formulation predicts the constancy in time of any statistical halo velocity bias present in the initial conditions, in agreement with peak theory. We test this prediction by studying the evolution of a conserved halo population in N -body simulations. We establish that the initial simulated halo density and velocity statistics show distinct features of the peak model and, thus, deviate from the simple local Lagrangian bias. We demonstrate, for the first time, that the time evolution of their velocity is in tension with the rapid decay expected in the standard approach.

A hundred years with the cosmological constant

NASA Astrophysics Data System (ADS)

Grøn, Øyvind G.

2018-07-01

The main points in the history of the cosmological constant are briefly discussed. As a conceptual background, useful for teaching of physics at an elementary college and university level, Newton’s theory formulated locally in terms of the Poisson equation is presented, and it is shown how it is modified by the introduction of the cosmological constant. The different physical interpretations of the cosmological constant, as introduced by Einstein in 1917 and interpreted by Lemaître in 1934, are presented. Energy conservation in an expanding universe dominated by vacuum energy is discussed. The connection between the cosmological constant and the quantum mechanical vacuum energy is mentioned, together with the problem that a quantum mechanical calculation of the density of the vacuum energy gives a vastly too large value of the cosmological constant. The article is concluded by reviewing a solution of this problem that was presented on May 11, 2017.

Control algorithms for aerobraking in the Martian atmosphere

NASA Technical Reports Server (NTRS)

Ward, Donald T.; Shipley, Buford W., Jr.

1991-01-01

The Analytic Predictor Corrector (APC) and Energy Controller (EC) atmospheric guidance concepts were adapted to control an interplanetary vehicle aerobraking in the Martian atmosphere. Changes are made to the APC to improve its robustness to density variations. These changes include adaptation of a new exit phase algorithm, an adaptive transition velocity to initiate the exit phase, refinement of the reference dynamic pressure calculation and two improved density estimation techniques. The modified controller with the hybrid density estimation technique is called the Mars Hybrid Predictor Corrector (MHPC), while the modified controller with a polynomial density estimator is called the Mars Predictor Corrector (MPC). A Lyapunov Steepest Descent Controller (LSDC) is adapted to control the vehicle. The LSDC lacked robustness, so a Lyapunov tracking exit phase algorithm is developed to guide the vehicle along a reference trajectory. This algorithm, when using the hybrid density estimation technique to define the reference path, is called the Lyapunov Hybrid Tracking Controller (LHTC). With the polynomial density estimator used to define the reference trajectory, the algorithm is called the Lyapunov Tracking Controller (LTC). These four new controllers are tested using a six degree of freedom computer simulation to evaluate their robustness. The MHPC, MPC, LHTC, and LTC show dramatic improvements in robustness over the APC and EC.

Various doses of soy isoflavones do not modify mammographic density in postmenopausal women

USDA-ARS?s Scientific Manuscript database

Soy isoflavones have functional similarity to human estrogens and may protect against breast cancer as a result of their antiestrogenic activity or increase risk as a result of their estrogen-like properties. We examined the relation between isoflavone supplementation and mammographic density, a str...

Physical inactivity interacts with an endothelial lipase polymorphism to modulate high density lipoprotein cholesterol in the GOLDN study

USDA-ARS?s Scientific Manuscript database

BACKGROUND: Plasma high density lipoprotein (HDL) cholesterol (HDL-C) concentration is highly heritable but is also modifiable by environmental factors including physical activity. HDL-C response to exercise varies among individuals, and this variability may be associated with genetic polymorphism...

Surface characterization of weathered wood-plastic composites produced from modified wood flour

Treesearch

James S. Fabiyi; Armando G. McDonald; Nicole M. Stark

2007-01-01

The effects of weathering on the surface properties of wood-plastic composites (WPC) were examined. High-density polyethylene (HDPE) based WPCs made from modified wood flour (untreated, extractives free, and holocellulose (delignified) fibers) were subjected to accelerated (xenon-arc) weathering. Colorimetry and Fourier-transform infrared spectroscopy were employed to...

Mechanism of Na-Ion Storage in Hard Carbon Anodes Revealed by Heteroatom Doping

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

Li, Zhifei; Bommier, Clement; Chong, Zhi Sen

Hard carbon is the candidate anode material for the commercialization of Na-ion batteries the batteries that by virtue of being constructed from inexpensive and abundant components open the door for massive scale up of battery-based storage of electrical energy. Holding back the development of these batteries is that a complete understanding of the mechanism of Na-ion storage in hard carbon has remained elusive. Although as an amorphous carbon, hard carbon possesses a subtle and complex structure composed of domains of layered rumpled sheets that have local order resembling graphene within each layer but complete disorder along the c-axis between layers.more » Here, we present two key discoveries: first that characteristics of hard carbon s structure can be modified systematically by heteroatom doping, and second, that these changes greatly affect Na-ion storage properties, which reveal the mechanisms for Na storage in hard carbon. Specifically, P, S and B doping was used to engineer the density of local defects in graphenic layers, and to modify the spacing between the layers. While opening the interlayer spacing through P or S doping extends the low-voltage capacity plateau, and increasing the defect concentration with P or B doping high first sodiation capacity is achieved. Furthermore, we observe that the highly defective B-doped hard carbon suffers a tremendous irreversible capacity in the first desodiation cycle. Our combined first principles calculations and experimental studies revealed a new trapping mechanism, showing that the high binding energies between B-doping induced defects and Na-ions are responsible for the irreversible capacity. The understanding generated in this work provides a totally new set of guiding principles for materials engineers working to optimize hard carbon for Na-ion battery applications.« less

Boson peak of alkali and alkaline earth silicate glasses: influence of the nature and size of the network-modifying cation.

PubMed

Richet, Nicolas F

2012-01-21

The influence of the size of the alkaline earth cation on the boson peak of binary metasilicate glasses, MSiO(3) (M = Mg, Ca, Sr, Ba), has been investigated from vibrational densities of states determined by inversion of low-temperature heat capacities. As given both by C(p)/T(3) and g(ω)/ω(2), the intensity of the boson peak undergoes a 7-fold increase from Mg to Ba, whereas its temperature and frequency correlatively decrease from 18 to 10 K and from 100 to 20 cm(-1), respectively. The boson peak results from a combination of librations of SiO(4) tetrahedra and localized vibrations of network-modifying cations with non-bridging oxygens whose contribution increases markedly with the ionic radius of the alkaline earth. As a function of ionic radii, the intensity for Sr and Ba varies in the same way as previously found for alkali metasilicate glasses. The localized vibrations involving alkali and heavy alkaline earth cations appear to be insensitive to the overall glass structure. Although the new data are coherent with an almost linear relationship between the temperature of the boson peak and transverse sound velocity, pure SiO(2) and SiO(2)-rich glasses make marked exceptions to this trend because of the weak transverse character of SiO(4) librations. Finally, the universality of the calorimetric boson peak is again borne out because all data for silicate glasses collapse on the same master curve when plotted in a reduced form (C(P)∕/T(3))/(C(P)/T(3))(b) vs. T/T(b). © 2012 American Institute of Physics

Theory of activated glassy dynamics in randomly pinned fluids.

PubMed

Phan, Anh D; Schweizer, Kenneth S

2018-02-07

We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization [elastically collective nonlinear Langevin equation (ECNLE) theory] of activated dynamics in bulk spherical particle liquids to address the influence of random particle pinning on structural relaxation. The simplest neutral confinement model is analyzed for hard spheres where there is no change of the equilibrium pair structure upon particle pinning. As the pinned fraction grows, cage scale dynamical constraints are intensified in a manner that increases with density. This results in the mobile particles becoming more transiently localized, with increases of the jump distance, cage scale barrier, and NLE theory mean hopping time; subtle changes of the dynamic shear modulus are predicted. The results are contrasted with recent simulations. Similarities in relaxation behavior are identified in the dynamic precursor regime, including a roughly exponential, or weakly supra-exponential, growth of the alpha time with pinning fraction and a reduction of dynamic fragility. However, the increase of the alpha time with pinning predicted by the local NLE theory is too small and severely so at very high volume fractions. The strong deviations are argued to be due to the longer range collective elasticity aspect of the problem which is expected to be modified by random pinning in a complex manner. A qualitative physical scenario is offered for how the three distinct aspects that quantify the elastic barrier may change with pinning. ECNLE theory calculations of the alpha time are then presented based on the simplest effective-medium-like treatment for how random pinning modifies the elastic barrier. The results appear to be consistent with most, but not all, trends seen in recent simulations. Key open problems are discussed with regard to both theory and simulation.

Mechanism of Na-Ion Storage in Hard Carbon Anodes Revealed by Heteroatom Doping

DOE PAGES

Li, Zhifei; Bommier, Clement; Chong, Zhi Sen; ...

2017-05-23

Hard carbon is the candidate anode material for the commercialization of Na-ion batteries the batteries that by virtue of being constructed from inexpensive and abundant components open the door for massive scale up of battery-based storage of electrical energy. Holding back the development of these batteries is that a complete understanding of the mechanism of Na-ion storage in hard carbon has remained elusive. Although as an amorphous carbon, hard carbon possesses a subtle and complex structure composed of domains of layered rumpled sheets that have local order resembling graphene within each layer but complete disorder along the c-axis between layers.more » Here, we present two key discoveries: first that characteristics of hard carbon s structure can be modified systematically by heteroatom doping, and second, that these changes greatly affect Na-ion storage properties, which reveal the mechanisms for Na storage in hard carbon. Specifically, P, S and B doping was used to engineer the density of local defects in graphenic layers, and to modify the spacing between the layers. While opening the interlayer spacing through P or S doping extends the low-voltage capacity plateau, and increasing the defect concentration with P or B doping high first sodiation capacity is achieved. Furthermore, we observe that the highly defective B-doped hard carbon suffers a tremendous irreversible capacity in the first desodiation cycle. Our combined first principles calculations and experimental studies revealed a new trapping mechanism, showing that the high binding energies between B-doping induced defects and Na-ions are responsible for the irreversible capacity. The understanding generated in this work provides a totally new set of guiding principles for materials engineers working to optimize hard carbon for Na-ion battery applications.« less

Expression and localization of the AT1 and AT2 angiotensin II receptors and α1A and α1D adrenergic receptors in aorta of hypertensive and diabetic rats.

PubMed

Rodríguez, Jessica Edith; Romero-Nava, Rodrigo; Reséndiz-Albor, Aldo Arturo; Rosales-Cruz, Erika; Hong, Enrique; Huang, Fengyang; Villafaña, Santiago

2017-01-01

Hypertension and diabetes are multifactorial diseases that frequently coexist and exacerbate each another. During the development of diabetes, the impairment of noradrenergic and renin-angiotensin systems has been reported in the response mediated by α 1 -AR and AT 1 receptors. Although their participation in the development of cardiovascular complications is still controversial, some studies have found increased or diminished response to the vasoconstrictive effect of noradrenaline or angiotensin II in a time-dependent manner of diabetes. Thus, the aim of this work was to investigate the possible changes in the expression or localization of α 1 -AR (α 1A and α 1D ) and angiotensin II receptors (AT 1 and AT 2 ) in aorta of rats after 4 weeks of the onset of diabetes. In order to be able to examine the expression of these receptors, immunofluorescence procedure was performed in tunica intima and tunica media of histological sections of aorta. Fluorescence was detected by a confocal microscopy. Our results showed that the receptors are expressed in both tunics, where adrenergic receptors have a higher density in tunica intima and tunica media of SHR compared with WKY; meanwhile, the expression of angiotensin II receptors is not modified in both groups of rats. On the other hand, the results showed that diabetes produced an increase or a decrease in the expression of receptors that is not associated to a specific type of receptor, vascular region, or strain of rat. In conclusion, diabetes and hypertension modify the expression of the receptors in tunica intima and tunica media of aorta in a different way.

Theory of activated glassy dynamics in randomly pinned fluids

NASA Astrophysics Data System (ADS)

Phan, Anh D.; Schweizer, Kenneth S.

2018-02-01

We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization [elastically collective nonlinear Langevin equation (ECNLE) theory] of activated dynamics in bulk spherical particle liquids to address the influence of random particle pinning on structural relaxation. The simplest neutral confinement model is analyzed for hard spheres where there is no change of the equilibrium pair structure upon particle pinning. As the pinned fraction grows, cage scale dynamical constraints are intensified in a manner that increases with density. This results in the mobile particles becoming more transiently localized, with increases of the jump distance, cage scale barrier, and NLE theory mean hopping time; subtle changes of the dynamic shear modulus are predicted. The results are contrasted with recent simulations. Similarities in relaxation behavior are identified in the dynamic precursor regime, including a roughly exponential, or weakly supra-exponential, growth of the alpha time with pinning fraction and a reduction of dynamic fragility. However, the increase of the alpha time with pinning predicted by the local NLE theory is too small and severely so at very high volume fractions. The strong deviations are argued to be due to the longer range collective elasticity aspect of the problem which is expected to be modified by random pinning in a complex manner. A qualitative physical scenario is offered for how the three distinct aspects that quantify the elastic barrier may change with pinning. ECNLE theory calculations of the alpha time are then presented based on the simplest effective-medium-like treatment for how random pinning modifies the elastic barrier. The results appear to be consistent with most, but not all, trends seen in recent simulations. Key open problems are discussed with regard to both theory and simulation.

Constraints on the thermal evolution of Venus inferred from Magellan data

NASA Technical Reports Server (NTRS)

Arkani-Hamed, Jafar; Schaber, G. G.; Strom, R. G.

1992-01-01

The impact craters with diameters from 1.5 to 280 km compiled from Magellan observations indicate that the crater population on Venus has a completely spatially random distribution and the size/density distribution of craters with diameters greater than or equal to 35 km is consistent with a 'production' population with an age of 500 plus or minus 250 m.y. The similarity in size distribution from area to area indicates that the crater distribution is independent of crater size. Also, the forms of the modified craters are virtually identical to those of the pristine craters. These observations imply that Venus reset its cratering record by global resurfacing 500 m.y. ago, and resurfacing declined relatively fast. The fact that less than 40 percent of all craters have been modified and that the few volcanically embayed craters are located on localized tectonic regions indicate that only minor and localized volcanism and tectonism have occurred since the latest vigorous resurfacing event approximately 500 m.y. ago and the interior of Venus has been solid and possibly colder than Earth's. This is because the high-temperature lithosphere of Venus would facilitate upward ascending of mantle plumes and result in extensive volcanism if the venusian upper mantle were as hot as or hotter than Earth's. Therefore, the present surface morphology of Venus may provide useful constraints on the pattern of that vigorous convection, and possibly on the thermal state of the venusian mantle. We examine this possibility through numerical calculations of three-dimensional thermal convection models in a spherical shell with temperature- and pressure-dependent Newtonian viscosity, temperature-dependent thermal diffusivity, pressure-dependent thermal expansion coefficient, and time-dependent internal heat production rate solar magnitude.

On simulation of local fluxes in molecular junctions

NASA Astrophysics Data System (ADS)

Cabra, Gabriel; Jensen, Anders; Galperin, Michael

2018-05-01

We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.

A new approach for the calculation of response spectral density of a linear stationary random multidegree of freedom system

NASA Astrophysics Data System (ADS)

Sharan, A. M.; Sankar, S.; Sankar, T. S.

1982-08-01

A new approach for the calculation of response spectral density for a linear stationary random multidegree of freedom system is presented. The method is based on modifying the stochastic dynamic equations of the system by using a set of auxiliary variables. The response spectral density matrix obtained by using this new approach contains the spectral densities and the cross-spectral densities of the system generalized displacements and velocities. The new method requires significantly less computation time as compared to the conventional method for calculating response spectral densities. Two numerical examples are presented to compare quantitatively the computation time.

Finding Horndeski theories with Einstein gravity limits

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

McManus, Ryan; Lombriser, Lucas; Peñarrubia, Jorge, E-mail: ryanm@roe.ac.uk, E-mail: llo@roe.ac.uk, E-mail: jorpega@roe.ac.uk

The Horndeski action is the most general scalar-tensor theory with at most second-order derivatives in the equations of motion, thus evading Ostrogradsky instabilities and making it of interest when modifying gravity at large scales. To pass local tests of gravity, these modifications predominantly rely on nonlinear screening mechanisms that recover Einstein's Theory of General Relativity in regions of high density. We derive a set of conditions on the four free functions of the Horndeski action that examine whether a specific model embedded in the action possesses an Einstein gravity limit or not. For this purpose, we develop a new andmore » surprisingly simple scaling method that identifies dominant terms in the equations of motion by considering formal limits of the couplings that enter through the new terms in the modified action. This enables us to find regimes where nonlinear terms dominate and Einstein's field equations are recovered to leading order. Together with an efficient approximation of the scalar field profile, one can then further evaluate whether these limits can be attributed to a genuine screening effect. For illustration, we apply the analysis to both a cubic galileon and a chameleon model as well as to Brans-Dicke theory. Finally, we emphasise that the scaling method also provides a natural approach for performing post-Newtonian expansions in screened regimes.« less

3D Monte-Carlo study of toroidally discontinuous limiter SOL configurations of Aditya tokamak

NASA Astrophysics Data System (ADS)

Sahoo, Bibhu Prasad; Sharma, Devendra; Jha, Ratneshwar; Feng, Yühe

2017-08-01

The plasma-neutral transport in the scrape-off layer (SOL) region formed by toroidally discontinuous limiters deviates from usual uniform SOL approximations when 3D effects caused by limiter discreteness begin to dominate. In an upgrade version of the Aditya tokamak, originally having a toroidally localized poloidal ring-like limiter, the newer outboard block and inboard belt limiters are expected to have smaller connection lengths and a multiple fold toroidal periodicity. The characteristics of plasma discharges may accordingly vary from the original observations of large diffusivity, and a net improvement and the stability of the discharges are desired. The estimations related to 3D effects in the ring limiter plasma transport are also expected to be modified and are updated by predictive simulations of transport in the new block limiter configuration. A comparison between the ring limiter results and those from new simulations with block limiter SOL shows that for the grids produced using same core plasma equilibrium, the modified SOL plasma flows and flux components have enhanced poloidal periodicity in the block limiter case. These SOL modifications result in a reduced net recycling for the equivalent edge density values. Predictions are also made about the relative level of the diffusive transport and its impact on the factors limiting the operational regime.

Mercury Slovenian soils: High, medium and low sample density geochemical maps

NASA Astrophysics Data System (ADS)

Gosar, Mateja; Šajn, Robert; Teršič, Tamara

2017-04-01

Regional geochemical survey was conducted in whole territory of Slovenia (20273 km2). High, medium and low sample density surveys were compared. High sample density represented the regional geochemical data set supplemented by local high-density sampling data (irregular grid, n=2835). Medium-density soil sampling was performed in a 5 x 5 km grid (n=817) and low-density geochemical survey was conducted in a sampling grid 25 x 25 km (n=54). Mercury distribution in Slovenian soils was determined with models of mercury distribution in soil using all three data sets. A distinct Hg anomaly in western part of Slovenia is evident on all three models. It is a consequence of 500-years of mining and ore processing in the second largest mercury mine in the world, the Idrija mine. The determined mercury concentrations revealed an important difference between the western and the eastern parts of the country. For the medium scale geochemical mapping is the median value (0.151 mg /kg) for western Slovenia almost 2-fold higher than the median value (0.083 mg/kg) in eastern Slovenia. Besides the Hg median for the western part of Slovenia exceeds the Hg median for European soil by a factor of 4 (Gosar et al., 2016). Comparing these sample density surveys, it was shown that high sampling density allows the identification and characterization of anthropogenic influences on a local scale, while medium- and low-density sampling reveal general trends in the mercury spatial distribution, but are not appropriate for identifying local contamination in industrial regions and urban areas. The resolution of the pattern generated is the best when the high-density survey on a regional scale is supplemented with the geochemical data of the high-density surveys on a local scale. References: Gosar, M, Šajn, R, Teršič, T. Distribution pattern of mercury in the Slovenian soil: geochemical mapping based on multiple geochemical datasets. Journal of geochemical exploration, 2016, 167/38-48.

Directing the Lithium-Sulfur Reaction Pathway via Sparingly Solvating Electrolytes for High Energy Density Batteries.

PubMed

Lee, Chang-Wook; Pang, Quan; Ha, Seungbum; Cheng, Lei; Han, Sang-Don; Zavadil, Kevin R; Gallagher, Kevin G; Nazar, Linda F; Balasubramanian, Mahalingam

2017-06-28

The lithium-sulfur battery has long been seen as a potential next generation battery chemistry for electric vehicles owing to the high theoretical specific energy and low cost of sulfur. However, even state-of-the-art lithium-sulfur batteries suffer from short lifetimes due to the migration of highly soluble polysulfide intermediates and exhibit less than desired energy density due to the required excess electrolyte. The use of sparingly solvating electrolytes in lithium-sulfur batteries is a promising approach to decouple electrolyte quantity from reaction mechanism, thus creating a pathway toward high energy density that deviates from the current catholyte approach. Herein, we demonstrate that sparingly solvating electrolytes based on compact, polar molecules with a 2:1 ratio of a functional group to lithium salt can fundamentally redirect the lithium-sulfur reaction pathway by inhibiting the traditional mechanism that is based on fully solvated intermediates. In contrast to the standard catholyte sulfur electrochemistry, sparingly solvating electrolytes promote intermediate- and short-chain polysulfide formation during the first third of discharge, before disproportionation results in crystalline lithium sulfide and a restricted fraction of soluble polysulfides which are further reduced during the remaining discharge. Moreover, operation at intermediate temperatures ca. 50 °C allows for minimal overpotentials and high utilization of sulfur at practical rates. This discovery opens the door to a new wave of scientific inquiry based on modifying the electrolyte local structure to tune and control the reaction pathway of many precipitation-dissolution chemistries, lithium-sulfur and beyond.

From digital earth to digital neighbourhood: A study of subjective measures of walkability attributes in objectively assessed digital neighbourhood

NASA Astrophysics Data System (ADS)

Qureshi, S.; Ho, C. S.

2014-02-01

According to IEA report (2011), about 23% of the World's CO2 emissions result from transport and this is one of the few areas where emissions are still rapidly increasing. The use of private vehicles is one of the principle contributors to green house gas emissions from transport sector. Therefore this paper focuses on the shift to more sustainable and low carbon forms of transportation mode such as walking. Neighbourhood built environment attributes may influence walkability. For this study, the author used a modified version of the "Neighbourhood Environment Walkability Scale" to make comparison between respondents' perceptions regarding attributes of two neighborhoods of Putrajaya. The 21st Century really needs planners to use the Digital Earth Concept, to go from global to regional to national to very local issues, using integrated, advanced technologies such as earth observation, GIS, virtual reality, etc. For this research, two (2) neighborhoods of different densities (High and Low density) were selected. A sample total of 381(195 and 186) between 7 to 65 years old participants were selected For subjective measures we used 54 questions questionnaire survey where as for the objective measures we used desktop 9.3 version of Arc GIS soft ware. Our results shows that respondents who reside in high-walkable neighbourhood precinct 9 in Putrajaya rated factors such as residential density, land use mix, proximity to destination and street connectivity, consistently higher then did respondents of the low walkable neighbourhood precinct 8 in Putrajaya.

The effect of urban street gang densities on small area homicide incidence in a large metropolitan county, 1994-2002.

PubMed

Robinson, Paul L; Boscardin, W John; George, Sheba M; Teklehaimanot, Senait; Heslin, Kevin C; Bluthenthal, Ricky N

2009-07-01

The presence of street gangs has been hypothesized as influencing overall levels of violence in urban communities through a process of gun-drug diffusion and cross-type homicide. This effect is said to act independently of other known correlates of violence, i.e., neighborhood poverty. To test this hypothesis, we independently assessed the impact of population exposure to local street gang densities on 8-year homicide rates in small areas of Los Angeles County, California. Homicide data from the Los Angeles County Coroners Office were analyzed with original field survey data on street gang locations, while controlling for the established covariates of community homicide rates. Bivariate and multivariate regression analyses explicated strong relationships between homicide rates, gang density, race/ethnicity, and socioeconomic structure. Street gang densities alone had cumulative effects on small area homicide rates. Local gang densities, along with high school dropout rates, high unemployment rates, racial and ethnic concentration, and higher population densities, together explained 90% of the variation in local 8-year homicide rates. Several other commonly considered covariates were insignificant in the model. Urban environments with higher densities of street gangs exhibited higher overall homicide rates, independent of other community covariates of homicide. The unique nature of street gang killings and their greater potential to influence future local rates of violence suggests that more direct public health interventions are needed alongside traditional criminal justice mechanisms to combat urban violence and homicides.

Density Estimation with Mercer Kernels

NASA Technical Reports Server (NTRS)

Macready, William G.

2003-01-01

We present a new method for density estimation based on Mercer kernels. The density estimate can be understood as the density induced on a data manifold by a mixture of Gaussians fit in a feature space. As is usual, the feature space and data manifold are defined with any suitable positive-definite kernel function. We modify the standard EM algorithm for mixtures of Gaussians to infer the parameters of the density. One benefit of the approach is it's conceptual simplicity, and uniform applicability over many different types of data. Preliminary results are presented for a number of simple problems.

Local density variation of gold nanoparticles in aquatic environments

NASA Astrophysics Data System (ADS)

Hosseinzadeh, F.; Shirazian, F.; Shahsavari, R.; Khoei, A. R.

2016-10-01

Gold (Au) nanoparticles are widely used in diagnosing cancer, imaging, and identification of therapeutic methods due to their particular quantum characteristics. This research presents different types of aqueous models and potentials used in TIP3P, to study the effect of the particle size and density of Au clusters in aquatic environments; so it can be useful to facilitate future investigation of the interaction of proteins with Au nanoparticles. The EAM potential is used to model the structure of gold clusters. It is observed that in the systems with identical gold/water density and different cluster radii, gold particles are distributed in aqueous environment almost identically. Thus, Au particles have identical local densities, and the root mean square displacement (RMSD) increases with a constant slope. However in systems with constant cluster radii and different gold/water densities, Au particle dispersion increases with density; as a result, the local density decreases and the RMSD increases with a larger slope. In such systems, the larger densities result in more blunted second peaks in gold-gold radial distribution functions, owing to more intermixing of the clusters and less FCC crystalline features at longer range, a mechanism that is mediated by the competing effects of gold-water and gold-gold interactions.

Analysis of Mexico City urban air pollution using nitrogen dioxide column density measurements from UV/Visible spectroscopy

NASA Astrophysics Data System (ADS)

Garcia Payne, D. G.; Grutter, M.; Melamed, M. L.

2010-12-01

The differential optical absorption spectroscopy method (DOAS) was used to get column densities of nitrogen dioxide (NO2) from the analysis of zenith sky UV/visible spectra. Since the optical path length provides critical information in interpreting NO2 column densities, in conjunction with NO2 column densities, the oxygen dimer (O4) column density was retrieved to give insight into the optical path length. We report observations of year round NO2 and O4 column densities (from august 2009 to september 2010) from which the mean seasonal levels and the daily evolution, as well as the occurrence of elevated pollution episodes are examined. Surface nitric oxide (NO) and NO2 from the local monitoring network, as well as wind data and the vertical aerosol density from continuous Lidar measurements are used in the analysis to investigate specific events in the context of local emissions from vehicular traffic, photochemical production and transport from industrial emissions. The NO2 column density measurements will enhance the understanding Mexico City urban air pollution. Recent research has begun to unravel the complexity of the air pollution problem in Mexico City and its effects not only locally but on a regional and global scale as well.

Role of density modulation in the spatially resolved dynamics of strongly confined liquids

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

Saw, Shibu, E-mail: shibu.saw@sydney.edu.au; Dasgupta, Chandan, E-mail: cdgupta@physics.iisc.ernet.in

Confinement by walls usually produces a strong modulation in the density of dense liquids near the walls. Using molecular dynamics simulations, we examine the effects of the density modulation on the spatially resolved dynamics of a liquid confined between two parallel walls, using a resolution of a fraction of the interparticle distance in the liquid. The local dynamics is quantified by the relaxation time associated with the temporal autocorrelation function of the local density. We find that this local relaxation time varies in phase with the density modulation. The amplitude of the spatial modulation of the relaxation time can bemore » quite large, depending on the characteristics of the wall and thermodynamic parameters of the liquid. To disentangle the effects of confinement and density modulation on the spatially resolved dynamics, we compare the dynamics of a confined liquid with that of an unconfined one in which a similar density modulation is induced by an external potential. We find several differences indicating that density modulation alone cannot account for all the features seen in the spatially resolved dynamics of confined liquids. We also examine how the dynamics near a wall depends on the separation between the two walls and show that the features seen in our simulations persist in the limit of large wall separation.« less

Redox electrodes comprised of polymer-modified carbon nanomaterials

NASA Astrophysics Data System (ADS)

Roberts, Mark; Emmett, Robert; Karakaya, Mehmet; Podila, Ramakrishna; Rao, Apparao; Clemson Physics Team; Clemson Chemical Engineering Team

2013-03-01

A shift in how we generate and use electricity requires new energy storage materials and systems compatible with hybrid electric transportation and the integration of renewable energy sources. Supercapacitors provide a solution to these needs by combining the high power, rapid switching, and exceptional cycle life of a capacitor with the high energy density of a battery. Our research brings together nanotechnology and materials chemistry to address the limitations of electrode materials. Paper electrodes fabricated with various forms of carbon nanomaterials, such as nanotubes, are modified with redox-polymers to increase the electrode's energy density while maintaining rapid discharge rates. In these systems, the carbon nanomaterials provide the high surface area, electrical conductivity, nanoscale and porosity, while the redox polymers provide a mechanism for charge storage through Faradaic charge transfer. The design of redox polymers and their incorporation into nanomaterial electrodes will be discussed with a focus on enabling high power and high energy density electrodes.

System for tomographic determination of the power distribution in electron beams

DOEpatents

Elmer, J.W.; Teruya, A.T.; O'Brien, D.W.

1995-01-17

A tomographic technique is disclosed for measuring the current density distribution in electron beams using electron beam profile data acquired from a modified Faraday cup to create an image of the current density in high and low power beams. The modified Faraday cup includes a narrow slit and is rotated by a stepper motor and can be moved in the x, y and z directions. The beam is swept across the slit perpendicular thereto and controlled by deflection coils, and the slit rotated such that waveforms are taken every few degrees form 0[degree] to 360[degree] and the waveforms are recorded by a digitizing storage oscilloscope. Two-dimensional and three-dimensional images of the current density distribution in the beam can be reconstructed by computer tomography from this information, providing quantitative information about the beam focus and alignment. 12 figures.

Fatty acid production in genetically modified cyanobacteria

PubMed Central

Liu, Xinyao; Sheng, Jie; Curtiss III, Roy

2011-01-01

To avoid costly biomass recovery in photosynthetic microbial biofuel production, we genetically modified cyanobacteria to produce and secrete fatty acids. Starting with introducing an acyl–acyl carrier protein thioesterase gene, we made six successive generations of genetic modifications of cyanobacterium Synechocystis sp. PCC6803 wild type (SD100). The fatty acid secretion yield was increased to 197 ± 14 mg/L of culture in one improved strain at a cell density of 1.0 × 109 cells/mL by adding codon-optimized thioesterase genes and weakening polar cell wall layers. Although these strains exhibited damaged cell membranes at low cell densities, they grew more rapidly at high cell densities in late exponential and stationary phase and exhibited less cell damage than cells in wild-type cultures. Our results suggest that fatty acid secreting cyanobacteria are a promising technology for renewable biofuel production. PMID:21482809

In vitro studies of PBT Nonwoven Fabrics adsorbent for the removal of low density lipoprotein from hyperlipemia plasma

NASA Astrophysics Data System (ADS)

Cao, Ye; Wang, Hong; Yang, Chao; Zhong, Rui; Lei, Yu; Sun, Kang; Liu, Jiaxin

2011-06-01

Polyanion ligands such as acrylic acid (AA) and heparin were grafted on PBT Nonwoven Fabrics (PBTNF) to study their effect on the adsorption of low density lipoprotein (LDL). These modified PBTNFs were characterized by Horizontal Attenuated Total Reflectance Fourier Transform Infrared spectroscopy and X-ray Photoelectron spectroscopy. The blood compatibilities of the modified PBTNFs were examined using in vitro hemolysis rate (HR), platelet adhesion, total protein (TP) and activated partial thromboplastin time. The results showed that direct immobilized heparin could improve PBTNF-PAA's blood compatibility and decrease the adsorption capability of useful high density lipoprotein, but would possess so low bioactivity that could not further improve the absorption of LDL and TC. Since the PBTNF-PAA55-Heparin adsorbent had quite good adsorption selectivity for these proteins, it can be an excellent candidate for depletion of LDL with good blood compatibility.

Additives affecting properties of β-Li2TiO3 pebbles in a modified indirect wet chemistry process

NASA Astrophysics Data System (ADS)

Yu, Cheng-Long; Liu, Wei; Yang, Long-Tao; Wang, Dao-Yi; Wu, Kang; Zhang, Zeng-Ping; Wang, Xiu-Feng; Yanagisawa, Kazumichi

2016-11-01

Lithium metatitanate (β-Li2TiO3) pebbles were fabricated via the modified indirect wet chemistry method. Effect of varied additives, as polyvinyl alcohol, glycerol, and agar on the properties evolution was investigated. The highest density is obtained by adding 2 wt% (weight percent) polyvinyl alcohol, 3 wt% glycerol, and 3 wt% agar, respectively. β-Li2TiO3 pebbles with relative sintered density of 92.4%T.D. (Theoretical Density), the ratio of the intensity of diffraction peak (002) to that of (-133) of about 2.93, about 1.58 mm in diameter, a better sphericity of 1.02, the particle size of 5-6 μm, and the well-developed surface layered structure are successfully fabricated with 3 wt% glycerol. Glycerol is beneficial to improving the properties by other fabrication method as well.

Preparation and rheological behavior of polymer-modified asphalts

NASA Astrophysics Data System (ADS)

Yousefi, Ali Akbar

1999-09-01

Different materials and methods were used to prepare and stabilize polymer-modified asphalts. Addition of thermoplastic elastomers improved some technically important properties of asphalt. Due to inherent factors like large density difference between asphalt and polyethylene, many physical methods in which the structure of asphalt is unchanged, failed to stabilize this system. The effect of addition of copolymers and a pyrolytic oil residue derived from used tire rubber were also studied and found to be ineffective on the storage stability of the polymer-asphalt emulsions while high and moderate temperature properties of the asphalt were found to be improved. Finally, the technique of catalytic grafting of polymer on the surface of high-density particles (e.g. carbon black) was used to balance the large density difference between asphalt and polymer. The resulting polymer-asphalts were stable at high temperatures and showed enhanced properties at low and high temperatures.

The unhealthy food environment does not modify the association between obesity and participation in the Supplemental Nutrition Assistance Program (SNAP) in Los Angeles County.

PubMed

Chaparro, M Pia; Harrison, Gail G; Wang, May C; Seto, Edmund Y W; Pebley, Anne R

2017-01-14

Participation in the Supplemental Nutrition Assistance Program (SNAP) has been linked to an increased risk of obesity, but not much is known about the mechanisms behind this association. The objective of this study was to determine if the neighborhood density of unhealthy food outlets modifies the association between obesity and participation in SNAP. Data comes from the first wave of the Los Angeles Family and Neighborhood Survey; included are a subsample of adults (18+ years) who were SNAP participants or eligible non-participants (N = 1,176). We carried out multilevel analyses with obesity (BMI ≥ 30 Kg/m 2 ), SNAP participation, and the neighborhood density of unhealthy food outlets as dependent, independent and modifying variables, respectively, controlling for age, gender, race/ethnicity, marital status, working status, mental health, and neighborhood poverty. SNAP participants had double the odds of obesity compared to eligible non-participants (OR = 2.02; 95%CI = 1.44-2.83). However, the neighborhood density of unhealthy food outlets did not modify this association. SNAP participation was associated with higher odds of obesity in our primarily Hispanic sample in Los Angeles County, with no effect modification found for the unhealthy portion of the food environment. More research is needed with additional food environment measures to confirm our null findings. Additional research is needed to elucidate the mechanisms linking SNAP participation and obesity as they remain unclear.

Colloids exposed to random potential energy landscapes: From particle number density to particle-potential and particle-particle interactions

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

Bewerunge, Jörg; Capellmann, Ronja F.; Platten, Florian

2016-07-28

Colloidal particles were exposed to a random potential energy landscape that has been created optically via a speckle pattern. The mean particle density as well as the potential roughness, i.e., the disorder strength, were varied. The local probability density of the particles as well as its main characteristics were determined. For the first time, the disorder-averaged pair density correlation function g{sup (1)}(r) and an analogue of the Edwards-Anderson order parameter g{sup (2)}(r), which quantifies the correlation of the mean local density among disorder realisations, were measured experimentally and shown to be consistent with replica liquid state theory results.

Controlling spontaneous emission with the local density of states of honeycomb photonic crystals

NASA Astrophysics Data System (ADS)

Tsai, Ya-Chih; Lin, Chien-Fan; Chang, Jui-Wen

2009-05-01

We calculated the local density of state for various positions in a photonic crystal of honeycomb lattice to study how the spontaneous emission rate of a radiating dipole is altered in the presence of the photonic crystal. The local density of states is found to be position-sensitive and its value can be enhanced or depressed relative to the density of states, depending on the location of the dipole. Our study shows that the density of states tends to underestimate the effect of a photonic crystal on the prohibition of light propagation, while on the contrary tends to overestimate the effect on the enhancement of light emission. The calculations also indicate that it is possible to tailor the spontaneous emission of an active medium by careful selecting its location in the photonic crystal. The results are helpful in determining the insertion location of the active medium and in evaluating the efficiency of active photonic crystal devices such as light-emitting diodes or lasers.

Magnetic and Electric Transverse Spin Density of Spatially Confined Light

NASA Astrophysics Data System (ADS)

Neugebauer, Martin; Eismann, Jörg S.; Bauer, Thomas; Banzer, Peter

2018-04-01

When a beam of light is laterally confined, its field distribution can exhibit points where the local magnetic and electric field vectors spin in a plane containing the propagation direction of the electromagnetic wave. The phenomenon indicates the presence of a nonzero transverse spin density. Here, we experimentally investigate this transverse spin density of both magnetic and electric fields, occurring in highly confined structured fields of light. Our scheme relies on the utilization of a high-refractive-index nanoparticle as a local field probe, exhibiting magnetic and electric dipole resonances in the visible spectral range. Because of the directional emission of dipole moments that spin around an axis parallel to a nearby dielectric interface, such a probe particle is capable of locally sensing the magnetic and electric transverse spin density of a tightly focused beam impinging under normal incidence with respect to said interface. We exploit the achieved experimental results to emphasize the difference between magnetic and electric transverse spin densities.

STED Imaging of Golgi Dynamics with Cer-SiR: A Two-Component, Photostable, High-Density Lipid Probe for Live Cells.

PubMed

Erdmann, Roman S; Toomre, Derek; Schepartz, Alanna

2017-01-01

Long time-lapse super-resolution imaging in live cells requires a labeling strategy that combines a bright, photostable fluorophore with a high-density localization probe. Lipids are ideal high-density localization probes, as they are >100 times more abundant than most membrane-bound proteins and simultaneously demark the boundaries of cellular organelles. Here, we describe Cer-SiR, a two-component, high-density lipid probe that is exceptionally photostable. Cer-SiR is generated in cells via a bioorthogonal reaction of two components: a ceramide lipid tagged with trans-cyclooctene (Cer-TCO) and a reactive, photostable Si-rhodamine dye (SiR-Tz). These components assemble within the Golgi apparatus of live cells to form Cer-SiR. Cer-SiR is benign to cellular function, localizes within the Golgi at a high density, and is sufficiently photostable to enable visualization of Golgi structure and dynamics by 3D confocal or long time-lapse STED microscopy.

Waste Material of Propolis as a Film Forming Agent Intended to Modify the Metronidazole Release: Preparation and Characterization.

PubMed

de Toledo, Lucas de Alcântara Sica; Rosseto, Hélen Cássia; Ravani, Laura; Cortesi, Rita; Bruschi, Marcos Luciano

2016-01-01

Metronidazole is an antimicrobial agent utilized for the treatment of protozoa and anaerobic bacteria infections. Many times, it is necessary to modify the metronidazole release, and the development of modified release systems may be suggested. In this study, we are able to investigate the use of the residue normally thrown out from the preparation of propolis extracts (BP) as strategy to modify the metronidazole release. We prepared films containing polymeric adjuvant (gelatin or ethylcellulose) and metronidazole, by solvent casting method. Density, mechanical properties, water vapor permeability (WVP), moisture uptake capacity (MUC), thermogravimetry, differential scanning calorimetry, Fourier transform infrared spectroscopy (FT-IR), and in vitro metronidazole release were investigated. Thickness and density of the preparations indicated that the compounds were homogeneously dispersed throughout. Mechanical properties were influenced by film composition. Films containing gelatin showed higher resistance to stress while those containing ethylcellulose presented greater flexibility. The greater the adjuvant concentrations lower the resistance to rupture and the elasticity, but higher MUC and WVP of formulations. FT-IR tests suggested interactions between BP and the adjuvants. Films were capable to protect the metronidazole and changed its release profile. BP films are of great practical importance constituting a novel strategy to modify the metronidazole release.

A highly sensitive chemical gas detecting device based on N-doped ZnO as a modified nanostructure media: A DFT+NBO analysis

NASA Astrophysics Data System (ADS)

Abbasi, Amirali; Sardroodi, Jaber Jahanbin

2018-02-01

We presented a density functional theory study of the adsorption of O3 and NO2 molecules on ZnO nanoparticles. Various adsorption geometries of O3 and NO2 over the nanoparticles were considered. For both O3 and NO2 adsorption systems, it was found that the adsorption on the N-doped nanoparticle is more favorable in energy than that on the pristine one. Therefore, the N-doped ZnO has a better efficiency to be utilized as O3 and NO2 detection device. For all cases, the binding sites were located on the zinc atoms of the nanoparticle. The charge analysis based on natural bond orbital (NBO) analysis indicates that charge was transferred from the surface to the adsorbed molecule. The projected density of states of the interacting atoms represent the formation of chemical bonds at the interface region. Molecular orbitals of the adsorption systems indicate that the HOMOs were mainly localized on the adsorbed O3 and NO2 molecules, whereas the electronic densities in the LUMOs were dominant at the ZnO nanocrystal surface. By examining the distribution of spin densities, we found that the magnetization was mainly located over the adsorbed molecules. For NO2 adsorbate, we found that the symmetric and asymmetric stretches were shifted to a lower frequency. The bending stretch mode was shifted to the higher frequency. Our DFT results thus provide a theoretical basis for why the adsorption of O3 and NO2 molecules on the N-doped ZnO nanoparticles may increase, giving rise to design and development of innovative and highly efficient sensor devices for O3 and NO2 recognition.

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

Malheiro, Carine; Mendiboure, Bruno; Plantier, Frédéric

As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid Theory for potential of Variable Range (SAFT-VR) and a Non-Local Density Functional Theory (NLDFT) with Weighted Density Approximations (WDA). The well-known Modified Fundamental Measure Theory is used to describe the inhomogeneous hard-sphere contribution as a reference for the monomer and two WDA approaches are developed for the dispersive terms from the high-temperature Barker and Henderson perturbation expansion. The first approach extends the dispersive contributions using the scalarmore » and vector weighted densities introduced in the Fundamental Measure Theory (FMT) and the second one uses a coarse-grained (CG) approach with a unique weighted density. To test the accuracy of this new NLDFT/SAFT-VR coupling, the two versions of the theoretical model are compared with Grand Canonical Monte Carlo (GCMC) molecular simulations using the same molecular model. Only the version with the “CG” approach for the dispersive terms provides results in excellent agreement with GCMC calculations in a wide range of conditions while the “FMT” extension version gives a good representation solely at low pressures. Hence, the “CG” version of the theoretical model is used to reproduce methane adsorption isotherms in a Carbon Molecular Sieve and compared with experimental data after a characterization of the material. The whole results show an excellent agreement between modeling and experiments. Thus, through a complete and consistent comparison both with molecular simulations and with experimental data, the NLDFT/SAFT-VR theory has been validated for the description of monomers.« less

Heat Transfer in High-Temperature Fibrous Insulation

NASA Technical Reports Server (NTRS)

Daryabeigi, Kamran

2002-01-01

The combined radiation/conduction heat transfer in high-porosity, high-temperature fibrous insulations was investigated experimentally and numerically. The effective thermal conductivity of fibrous insulation samples was measured over the temperature range of 300-1300 K and environmental pressure range of 1.33 x 10(exp -5)-101.32 kPa. The fibrous insulation samples tested had nominal densities of 24, 48, and 72 kilograms per cubic meter and thicknesses of 13.3, 26.6 and 39.9 millimeters. Seven samples were tested such that the applied heat flux vector was aligned with local gravity vector to eliminate natural convection as a mode of heat transfer. Two samples were tested with reverse orientation to investigate natural convection effects. It was determined that for the fibrous insulation densities and thicknesses investigated no heat transfer takes place through natural convection. A finite volume numerical model was developed to solve the governing combined radiation and conduction heat transfer equations. Various methods of modeling the gas/solid conduction interaction in fibrous insulations were investigated. The radiation heat transfer was modeled using the modified two-flux approximation assuming anisotropic scattering and gray medium. A genetic-algorithm based parameter estimation technique was utilized with this model to determine the relevant radiative properties of the fibrous insulation over the temperature range of 300-1300 K. The parameter estimation was performed by least square minimization of the difference between measured and predicted values of effective thermal conductivity at a density of 24 kilograms per cubic meters and at nominal pressures of 1.33 x 10(exp -4) and 99.98 kPa. The numerical model was validated by comparison with steady-state effective thermal conductivity measurements at other densities and pressures. The numerical model was also validated by comparison with a transient thermal test simulating reentry aerodynamic heating conditions.

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg0.75 TM 0.25Te (TM = Fe, Co, Ni): An ab-initio calculation

NASA Astrophysics Data System (ADS)

Q, Mahmood; S, M. Alay-e.-Abbas; I, Mahmood; Mahmood, Asif; N, A. Noor

2016-04-01

The mechanical, electronic and magnetic properties of non-magnetic MgTe and ferro-magnetic (FM) Mg0.75 TM 0.25Te (TM = Fe, Co, Ni) in the zinc-blende phase are studied by ab-initio calculations for the first time. We use the generalized gradient approximation functional for computing the structural stability, and mechanical properties, while the modified Becke and Johnson local (spin) density approximation (mBJLDA) is utilized for determining the electronic and magnetic properties. By comparing the energies of non-magnetic and FM calculations, we find that the compounds are stable in the FM phase, which is confirmed by their structural stabilities in terms of enthalpy of formation. Detailed descriptions of elastic properties of Mg0.75 TM 0.25Te alloys in the FM phase are also presented. For electronic properties, the spin-polarized electronic band structures and density of states are computed, showing that these compounds are direct bandgap materials with strong hybridizations of TM 3d states and Te p states. Further, the ferromagnetism is discussed in terms of the Zener free electron model, RKKY model and double exchange model. The charge density contours in the (110) plane are calculated to study bonding properties. The spin exchange splitting and crystal field splitting energies are also calculated. The distribution of electron spin density is employed in computing the magnetic moments appearing at the magnetic sites (Fe, Co, Ni), as well as at the non-magnetic sites (Mg, Te). It is found that the p-d hybridization causes not only magnetic moments on the magnetic sites but also induces negligibly small magnetic moments at the non-magnetic sites.

Developmental morphology of cover crop species exhibit contrasting behaviour to changes in soil bulk density, revealed by X-ray computed tomography

PubMed Central

Burr-Hersey, Jasmine E.; Mooney, Sacha J.; Bengough, A. Glyn; Mairhofer, Stefan

2017-01-01

Plant roots growing through soil typically encounter considerable structural heterogeneity, and local variations in soil dry bulk density. The way the in situ architecture of root systems of different species respond to such heterogeneity is poorly understood due to challenges in visualising roots growing in soil. The objective of this study was to visualise and quantify the impact of abrupt changes in soil bulk density on the roots of three cover crop species with contrasting inherent root morphologies, viz. tillage radish (Raphanus sativus), vetch (Vicia sativa) and black oat (Avena strigosa). The species were grown in soil columns containing a two-layer compaction treatment featuring a 1.2 g cm-3 (uncompacted) zone overlaying a 1.4 g cm-3 (compacted) zone. Three-dimensional visualisations of the root architecture were generated via X-ray computed tomography, and an automated root-segmentation imaging algorithm. Three classes of behaviour were manifest as a result of roots encountering the compacted interface, directly related to the species. For radish, there was switch from a single tap-root to multiple perpendicular roots which penetrated the compacted zone, whilst for vetch primary roots were diverted more horizontally with limited lateral growth at less acute angles. Black oat roots penetrated the compacted zone with no apparent deviation. Smaller root volume, surface area and lateral growth were consistently observed in the compacted zone in comparison to the uncompacted zone across all species. The rapid transition in soil bulk density had a large effect on root morphology that differed greatly between species, with major implications for how these cover crops will modify and interact with soil structure. PMID:28753645

Developmental morphology of cover crop species exhibit contrasting behaviour to changes in soil bulk density, revealed by X-ray computed tomography.

PubMed

Burr-Hersey, Jasmine E; Mooney, Sacha J; Bengough, A Glyn; Mairhofer, Stefan; Ritz, Karl

2017-01-01

Plant roots growing through soil typically encounter considerable structural heterogeneity, and local variations in soil dry bulk density. The way the in situ architecture of root systems of different species respond to such heterogeneity is poorly understood due to challenges in visualising roots growing in soil. The objective of this study was to visualise and quantify the impact of abrupt changes in soil bulk density on the roots of three cover crop species with contrasting inherent root morphologies, viz. tillage radish (Raphanus sativus), vetch (Vicia sativa) and black oat (Avena strigosa). The species were grown in soil columns containing a two-layer compaction treatment featuring a 1.2 g cm-3 (uncompacted) zone overlaying a 1.4 g cm-3 (compacted) zone. Three-dimensional visualisations of the root architecture were generated via X-ray computed tomography, and an automated root-segmentation imaging algorithm. Three classes of behaviour were manifest as a result of roots encountering the compacted interface, directly related to the species. For radish, there was switch from a single tap-root to multiple perpendicular roots which penetrated the compacted zone, whilst for vetch primary roots were diverted more horizontally with limited lateral growth at less acute angles. Black oat roots penetrated the compacted zone with no apparent deviation. Smaller root volume, surface area and lateral growth were consistently observed in the compacted zone in comparison to the uncompacted zone across all species. The rapid transition in soil bulk density had a large effect on root morphology that differed greatly between species, with major implications for how these cover crops will modify and interact with soil structure.

The energy density distribution of an ideal gas and Bernoulli’s equations

NASA Astrophysics Data System (ADS)

Santos, Leonardo S. F.

2018-05-01

This work discusses the energy density distribution in an ideal gas and the consequences of Bernoulli’s equation and the corresponding relation for compressible fluids. The aim of this work is to study how Bernoulli’s equation determines the energy flow in a fluid, although Bernoulli’s equation does not describe the energy density itself. The model from molecular dynamic considerations that describes an ideal gas at rest with uniform density is modified to explore the gas in motion with non-uniform density and gravitational effects. The difference between the component of the speed of a particle that is parallel to the gas speed and the gas speed itself is called ‘parallel random speed’. The pressure from the ‘parallel random speed’ is denominated as parallel pressure. The modified model predicts that the energy density is the sum of kinetic and potential gravitational energy densities plus two terms with static and parallel pressures. The application of Bernoulli’s equation and the corresponding relation for compressible fluids in the energy density expression has resulted in two new formulations. For incompressible and compressible gas, the energy density expressions are written as a function of stagnation, static and parallel pressures, without any dependence on kinetic or gravitational potential energy densities. These expressions of the energy density are the main contributions of this work. When the parallel pressure was uniform, the energy density distribution for incompressible approximation and compressible gas did not converge to zero for the limit of null static pressure. This result is rather unusual because the temperature tends to zero for null pressure. When the gas was considered incompressible and the parallel pressure was equal to static pressure, the energy density maintained this unusual behaviour with small pressures. If the parallel pressure was equal to static pressure, the energy density converged to zero for the limit of the null pressure only if the gas was compressible. Only the last situation describes an intuitive behaviour for an ideal gas.

Polarization-dependent DANES study on vertically-aligned ZnO nanorods

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

Sun, Chengjun; Park, Chang-In; Jin, Zhenlan

2016-05-01

The local structural and local density of states of vertically-aligned ZnO nanorods were examined by using a polarization-dependent diffraction anomalous near edge structure (DANES) measurements from c-oriented ZnO nanorods at the Zn K edge with the incident x-ray electric field parallel and perpendicular to the x-ray momentum transfer direction. Orientation-dependent local structures determined by DANES were comparable with polarization-dependent EXAFS results. Unlike other techniques, polarization-dependent DANES can uniquely describe the orientation-dependent local structural properties and the local density of states of a selected element in selected-phased crystals of compounds or mixed-phased structures.

"Plug-and-Play" potentials: Investigating quantum effects in (H2)2-Li+-benzene

NASA Astrophysics Data System (ADS)

D'Arcy, Jordan H.; Kolmann, Stephen J.; Jordan, Meredith J. T.

2015-08-01

Quantum and anharmonic effects are investigated in (H2)2-Li+-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials, using rigid-body diffusion Monte Carlo (RBDMC) simulations. The potential-energy surface (PES) is calculated as a modified Shepard interpolation of M05-2X/6-311+G(2df,p) electronic structure data. The RBDMC simulations yield zero-point energies (ZPE) and probability density histograms that describe the ground-state nuclear wavefunction. Binding a second H2 molecule to the H2-Li+-benzene complex increases the ZPE of the system by 5.6 kJ mol-1 to 17.6 kJ mol-1. This ZPE is 42% of the total electronic binding energy of (H2)2-Li+-benzene and cannot be neglected. Our best estimate of the 0 K binding enthalpy of the second H2 to H2-Li+-benzene is 7.7 kJ mol-1, compared to 12.4 kJ mol-1 for the first H2 molecule. Anharmonicity is found to be even more important when a second (and subsequent) H2 molecule is adsorbed; use of harmonic ZPEs results in significant error in the 0 K binding enthalpy. Probability density histograms reveal that the two H2 molecules are found at larger distance from the Li+ ion and are more confined in the θ coordinate than in H2-Li+-benzene. They also show that both H2 molecules are delocalized in the azimuthal coordinate, ϕ. That is, adding a second H2 molecule is insufficient to localize the wavefunction in ϕ. Two fragment-based (H2)2-Li+-benzene PESs are developed. These use a modified Shepard interpolation for the Li+-benzene and H2-Li+-benzene fragments, and either modified Shepard interpolation or a cubic spline to model the H2-H2 interaction. Because of the neglect of three-body H2, H2, Li+ terms, both fragment PESs lead to overbinding of the second H2 molecule by 1.5 kJ mol-1. Probability density histograms, however, indicate that the wavefunctions for the two H2 molecules are effectively identical on the "full" and fragment PESs. This suggests that the 1.5 kJ mol-1 error is systematic over the regions of configuration space explored by our simulations. Notwithstanding this, modified Shepard interpolation of the weak H2-H2 interaction is problematic and we obtain more accurate results, at considerably lower computational cost, using a cubic spline interpolation. Indeed, the ZPE of the fragment-with-spline PES is identical, within error, to the ZPE of the full PES. This fragmentation scheme therefore provides an accurate and inexpensive method to study higher hydrogen loading in this and similar systems.

"Plug-and-Play" potentials: Investigating quantum effects in (H2)2-Li(+)-benzene.

PubMed

D'Arcy, Jordan H; Kolmann, Stephen J; Jordan, Meredith J T

2015-08-21

Quantum and anharmonic effects are investigated in (H2)2-Li(+)-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials, using rigid-body diffusion Monte Carlo (RBDMC) simulations. The potential-energy surface (PES) is calculated as a modified Shepard interpolation of M05-2X/6-311+G(2df,p) electronic structure data. The RBDMC simulations yield zero-point energies (ZPE) and probability density histograms that describe the ground-state nuclear wavefunction. Binding a second H2 molecule to the H2-Li(+)-benzene complex increases the ZPE of the system by 5.6 kJ mol(-1) to 17.6 kJ mol(-1). This ZPE is 42% of the total electronic binding energy of (H2)2-Li(+)-benzene and cannot be neglected. Our best estimate of the 0 K binding enthalpy of the second H2 to H2-Li(+)-benzene is 7.7 kJ mol(-1), compared to 12.4 kJ mol(-1) for the first H2 molecule. Anharmonicity is found to be even more important when a second (and subsequent) H2 molecule is adsorbed; use of harmonic ZPEs results in significant error in the 0 K binding enthalpy. Probability density histograms reveal that the two H2 molecules are found at larger distance from the Li(+) ion and are more confined in the θ coordinate than in H2-Li(+)-benzene. They also show that both H2 molecules are delocalized in the azimuthal coordinate, ϕ. That is, adding a second H2 molecule is insufficient to localize the wavefunction in ϕ. Two fragment-based (H2)2-Li(+)-benzene PESs are developed. These use a modified Shepard interpolation for the Li(+)-benzene and H2-Li(+)-benzene fragments, and either modified Shepard interpolation or a cubic spline to model the H2-H2 interaction. Because of the neglect of three-body H2, H2, Li(+) terms, both fragment PESs lead to overbinding of the second H2 molecule by 1.5 kJ mol(-1). Probability density histograms, however, indicate that the wavefunctions for the two H2 molecules are effectively identical on the "full" and fragment PESs. This suggests that the 1.5 kJ mol(-1) error is systematic over the regions of configuration space explored by our simulations. Notwithstanding this, modified Shepard interpolation of the weak H2-H2 interaction is problematic and we obtain more accurate results, at considerably lower computational cost, using a cubic spline interpolation. Indeed, the ZPE of the fragment-with-spline PES is identical, within error, to the ZPE of the full PES. This fragmentation scheme therefore provides an accurate and inexpensive method to study higher hydrogen loading in this and similar systems.

48 CFR 2129.305 - State and local tax exemptions.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 6 2011-10-01 2011-10-01 false State and local tax exemptions. 2129.305 Section 2129.305 Federal Acquisition Regulations System OFFICE OF PERSONNEL MANAGEMENT... TAXES State and Local Taxes 2129.305 State and local tax exemptions. (a) FAR 29.305 is modified for the...

Density functional study of double ionization energies

NASA Astrophysics Data System (ADS)

Chong, D. P.

2008-02-01

In this paper, double ionization energies (DIEs) of gas-phase atoms and molecules are calculated by energy difference method with density functional theory. To determine the best functional for double ionization energies, we first study 24 main group atoms in the second, third, and fourth periods. An approximation is used in which the electron density is first obtained from a density functional computation with the exchange-correlation potential Vxc known as statistical average of orbital potentials, after which the energy is computed from that density with 59 different exchange-correlation energy functionals Exc. For the 24 atoms, the two best Exc functional providing DIEs with average absolute deviation (AAD) of only 0.25eV are the Perdew-Burke-Ernzerhof functional modified by Hammer et al. [Phys. Rev. B 59, 6413 (1999)] and one known as the Krieger-Chen-Iafrate-Savin functional modified by Krieger et al. (unpublished). Surprisingly, none of the 20 available hybrid functionals is among the top 15 functionals for the DIEs of the 24 atoms. A similar procedure is then applied to molecules, with opposite results: Only hybrid functionals are among the top 15 functionals for a selection of 29molecules. The best Exc functional for the 29molecules is found to be the Becke 1997 functional modified by Wilson et al. [J. Chem. Phys. 115, 9233 (2001)]. With that functional, the AAD from experiment for DIEs of 29molecules is just under 0.5eV. If the two suspected values for C2H2 and Fe(CO)5 are excluded, the AAD improves to 0.32eV. Many other hybrid functionals perform almost as well.

Tectonic resurfacing of Venus

NASA Technical Reports Server (NTRS)

Malin, Michael C.; Grimm, Robert E.; Herrick, Robert R.

1993-01-01

Impact crater distributions and morphologies have traditionally played an important role in unraveling the geologic histories of terrestrial objects, and Venus has proved no exception. The key observations are: mean crater retention age about 500 Ma; apparently random spatial distribution; modest proportion (17 percent) of modified craters; and preferential association of modified craters with areas of low crater density. The simplest interpretation of these data alone is that Venus experienced global resurfacing (assumed to be largely volcanic) prior to 500 Ma, after which time resurfacing rates decreased dramatically. This scenario does not totally exclude present geological activity: some resurfacing and crater obliteration is occurring on part of the planet, but at rates much smaller than on Earth. An alternative endmember model holds that resurfacing is also spatially randomly distributed. Resurfacing of about 1 sq km/yr eliminates craters such that a typical portion of the surface has an age of 500 Ma, but actual ages range from zero to about 1000 Ma. Monte Carlo simulation indicates that the typical resurfacing 'patch' cannot exceed about 500 km in diameter without producing a crater distribution more heterogeneous than observed. Volcanic or tectonic processes within these patches must be locally intense to be able to obliterate craters completely and leave few modified. In this abstract, we describe how global geologic mapping may be used to test resurfacing hypotheses. We present preliminary evidence that the dominant mode of resurfacing on Venus is tectonism, not volcanism, and that this process must be ongoing today. Lastly, we outline a conceptual model in which to understand the relationship between global tectonics and crater distribution and preservation.

Perturbative Yang-Mills theory without Faddeev-Popov ghost fields

NASA Astrophysics Data System (ADS)

Huffel, Helmuth; Markovic, Danijel

2018-05-01

A modified Faddeev-Popov path integral density for the quantization of Yang-Mills theory in the Feynman gauge is discussed, where contributions of the Faddeev-Popov ghost fields are replaced by multi-point gauge field interactions. An explicit calculation to O (g2) shows the equivalence of the usual Faddeev-Popov scheme and its modified version.

A simulation for gravity fine structure recovery from low-low GRAVSAT SST data

NASA Technical Reports Server (NTRS)

Estes, R. H.; Lancaster, E. R.

1976-01-01

Covariance error analysis techniques were applied to investigate estimation strategies for the low-low SST mission for accurate local recovery of gravitational fine structure, considering the aliasing effects of unsolved for parameters. A 5 degree by 5 degree surface density block representation of the high order geopotential was utilized with the drag-free low-low GRAVSAT configuration in a circular polar orbit at 250 km altitude. Recovery of local sets of density blocks from long data arcs was found not to be feasible due to strong aliasing effects. The error analysis for the recovery of local sets of density blocks using independent short data arcs demonstrated that the estimation strategy of simultaneously estimating a local set of blocks covered by data and two "buffer layers" of blocks not covered by data greatly reduced aliasing errors.