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Sample records for linear scaling density

  1. Linear scaling of density functional algorithms

    Stechel, E.B.; Feibelman, P.J.; Williams, A.R.

    1993-01-01

    An efficient density functional algorithm (DFA) that scales linearly with system size will revolutionize electronic structure calculations. Density functional calculations are reliable and accurate in determining many condensed matter and molecular ground-state properties. However, because current DFA's, including methods related to that of Car and Parrinello, scale with the cube of the system size, density functional studies are not routinely applied to large systems. Linear scaling is achieved by constructing functions that are both localized and fully occupied, thereby eliminating the need to calculate global eigenfunctions. It is, however, widely believed that exponential localization requires the existence of an energy gap between the occupied and unoccupied states. Despite this, the authors demonstrate that linear scaling can still be achieved for metals. Using a linear scaling algorithm, they have explicitly constructed localized, almost fully occupied orbitals for the quintessential metallic system, jellium. The algorithm is readily generalizable to any system geometry and Hamiltonian. They will discuss the conceptual issues involved, convergence properties and scaling for their new algorithm

  2. A simplified density matrix minimization for linear scaling self-consistent field theory

    Challacombe, M.

    1999-01-01

    A simplified version of the Li, Nunes and Vanderbilt [Phys. Rev. B 47, 10891 (1993)] and Daw [Phys. Rev. B 47, 10895 (1993)] density matrix minimization is introduced that requires four fewer matrix multiplies per minimization step relative to previous formulations. The simplified method also exhibits superior convergence properties, such that the bulk of the work may be shifted to the quadratically convergent McWeeny purification, which brings the density matrix to idempotency. Both orthogonal and nonorthogonal versions are derived. The AINV algorithm of Benzi, Meyer, and Tuma [SIAM J. Sci. Comp. 17, 1135 (1996)] is introduced to linear scaling electronic structure theory, and found to be essential in transformations between orthogonal and nonorthogonal representations. These methods have been developed with an atom-blocked sparse matrix algebra that achieves sustained megafloating point operations per second rates as high as 50% of theoretical, and implemented in the MondoSCF suite of linear scaling SCF programs. For the first time, linear scaling Hartree - Fock theory is demonstrated with three-dimensional systems, including water clusters and estane polymers. The nonorthogonal minimization is shown to be uncompetitive with minimization in an orthonormal representation. An early onset of linear scaling is found for both minimal and double zeta basis sets, and crossovers with a highly optimized eigensolver are achieved. Calculations with up to 6000 basis functions are reported. The scaling of errors with system size is investigated for various levels of approximation. copyright 1999 American Institute of Physics

  3. ONETEP: linear-scaling density-functional theory with plane-waves

    Haynes, P D; Mostof, A A; Skylaris, C-K; Payne, M C

    2006-01-01

    This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a parallel density-functional theory code for largescale first-principles quantum-mechanical calculations. The distinctive features of onetep are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simulations to be performed with plane-wave accuracy. Titanium dioxide clusters of increasing size designed to mimic surfaces are studied to demonstrate the accuracy and scaling of onetep

  4. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    Corsini, Niccolò R. C., E-mail: niccolo.corsini@imperial.ac.uk; Greco, Andrea; Haynes, Peter D. [Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Hine, Nicholas D. M. [Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Cavendish Laboratory, J. J. Thompson Avenue, Cambridge CB3 0HE (United Kingdom); Molteni, Carla [Department of Physics, King' s College London, Strand, London WC2R 2LS (United Kingdom)

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

  5. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

    Tait, E W; Payne, M C; Ratcliff, L E; Haynes, P D; Hine, N D M

    2016-01-01

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable. (paper)

  6. Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.

    Hirakawa, Teruo; Suzuki, Teppei; Bowler, David R; Miyazaki, Tsuyoshi

    2017-10-11

    We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.

  7. Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

    Hung, Linda; Huang, Chen; Shin, Ilgyou; Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.

    2010-12-01

    Orbital-free density functional theory (OFDFT) is a first principles quantum mechanics method to find the ground-state energy of a system by variationally minimizing with respect to the electron density. No orbitals are used in the evaluation of the kinetic energy (unlike Kohn-Sham DFT), and the method scales nearly linearly with the size of the system. The PRinceton Orbital-Free Electronic Structure Software (PROFESS) uses OFDFT to model materials from the atomic scale to the mesoscale. This new version of PROFESS allows the study of larger systems with two significant changes: PROFESS is now parallelized, and the ion-electron and ion-ion terms scale quasilinearly, instead of quadratically as in PROFESS v1 (L. Hung and E.A. Carter, Chem. Phys. Lett. 475 (2009) 163). At the start of a run, PROFESS reads the various input files that describe the geometry of the system (ion positions and cell dimensions), the type of elements (defined by electron-ion pseudopotentials), the actions you want it to perform (minimize with respect to electron density and/or ion positions and/or cell lattice vectors), and the various options for the computation (such as which functionals you want it to use). Based on these inputs, PROFESS sets up a computation and performs the appropriate optimizations. Energies, forces, stresses, material geometries, and electron density configurations are some of the values that can be output throughout the optimization. New version program summaryProgram Title: PROFESS Catalogue identifier: AEBN_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBN_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 68 721 No. of bytes in distributed program, including test data, etc.: 1 708 547 Distribution format: tar.gz Programming language: Fortran 90 Computer

  8. Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory.

    Hine, Nicholas D M; Dziedzic, Jacek; Haynes, Peter D; Skylaris, Chris-Kriton

    2011-11-28

    We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such cases the effects of PBCs on the calculations need to be avoided, so that the results obtained represent the open rather than the periodic boundary. The very large systems encountered in LS-DFT make the demands of the supercell approximation for isolated systems more difficult to manage, and we show cases where the open boundary (infinite cell) result cannot be obtained from extrapolation of calculations from periodic cells of increasing size. We discuss, implement, and test three very different approaches for overcoming or circumventing the effects of PBCs: truncation of the Coulomb interaction combined with padding of the simulation cell, approaches based on the minimum image convention, and the explicit use of open boundary conditions (OBCs). We have implemented these approaches in the ONETEP LS-DFT program and applied them to a range of systems, including a polar nanorod and a protein. We compare their accuracy, complexity, and rate of convergence with simulation cell size. We demonstrate that corrective approaches within PBCs can achieve the OBC result more efficiently and accurately than pure OBC approaches.

  9. Density scaling for multiplets

    Nagy, A

    2011-01-01

    Generalized Kohn-Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn-Sham equations are similar to the conventional Kohn-Sham equations. The difference is that the subspace density is used instead of the density and the Kohn-Sham potential is different for different subspaces. The exchange-correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger-Li-Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.

  10. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

    Hine, N D M; Haynes, P D; Mostofi, A A; Payne, M C

    2010-09-21

    We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.

  11. Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

    Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C. [Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Hine, N. D. M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Haynes, P. D. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

    2015-11-28

    We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.

  12. Large-scale fabrication of linear low density polyethylene/layered double hydroxides composite films with enhanced heat retention, thermal, mechanical, optical and water vapor barrier properties

    Xie, Jiazhuo; Zhang, Kun; Zhao, Qinghua [College of Chemistry and Material Science, Shandong Agricultural University, 61 Daizong Street, Tai' an 271018 (China); Wang, Qingguo, E-mail: wqgyyy@126.com [College of Food Science and Engineering, Shandong Agricultural University, 61 Daizong Street, Tai' an 271018 (China); Xu, Jing, E-mail: jiaxu@sdau.edu.cn [College of Chemistry and Material Science, Shandong Agricultural University, 61 Daizong Street, Tai' an 271018 (China)

    2016-11-15

    Novel LDH intercalated with organic aliphatic long-chain anion was large-scale synthesized innovatively by high-energy ball milling in one pot. The linear low density polyethylene (LLDPE)/layered double hydroxides (LDH) composite films with enhanced heat retention, thermal, mechanical, optical and water vapor barrier properties were fabricated by melt blending and blowing process. FT IR, XRD, SEM results show that LDH particles were dispersed uniformly in the LLDPE composite films. Particularly, LLDPE composite film with 1% LDH exhibited the optimal performance among all the composite films with a 60.36% enhancement in the water vapor barrier property and a 45.73 °C increase in the temperature of maximum mass loss rate compared with pure LLDPE film. Furthermore, the improved infrared absorbance (1180–914 cm{sup −1}) of LLDPE/LDH films revealed the significant enhancement of heat retention. Therefore, this study prompts the application of LLDPE/LDH films as agricultural films with superior heat retention. - Graphical abstract: The fabrication process of LLDPE/LDH composite films. - Highlights: • LDH with basal spacing of 4.07 nm was synthesized by high-energy ball milling. • LLDPE composite films with homogeneous LDH dispersion were fabricated. • The properties of LLDPE/LDH composite films were improved. • LLDPE/LDH composite films show superior heat retention property.

  13. Large-scale fabrication of linear low density polyethylene/layered double hydroxides composite films with enhanced heat retention, thermal, mechanical, optical and water vapor barrier properties

    Xie, Jiazhuo; Zhang, Kun; Zhao, Qinghua; Wang, Qingguo; Xu, Jing

    2016-01-01

    Novel LDH intercalated with organic aliphatic long-chain anion was large-scale synthesized innovatively by high-energy ball milling in one pot. The linear low density polyethylene (LLDPE)/layered double hydroxides (LDH) composite films with enhanced heat retention, thermal, mechanical, optical and water vapor barrier properties were fabricated by melt blending and blowing process. FT IR, XRD, SEM results show that LDH particles were dispersed uniformly in the LLDPE composite films. Particularly, LLDPE composite film with 1% LDH exhibited the optimal performance among all the composite films with a 60.36% enhancement in the water vapor barrier property and a 45.73 °C increase in the temperature of maximum mass loss rate compared with pure LLDPE film. Furthermore, the improved infrared absorbance (1180–914 cm −1 ) of LLDPE/LDH films revealed the significant enhancement of heat retention. Therefore, this study prompts the application of LLDPE/LDH films as agricultural films with superior heat retention. - Graphical abstract: The fabrication process of LLDPE/LDH composite films. - Highlights: • LDH with basal spacing of 4.07 nm was synthesized by high-energy ball milling. • LLDPE composite films with homogeneous LDH dispersion were fabricated. • The properties of LLDPE/LDH composite films were improved. • LLDPE/LDH composite films show superior heat retention property.

  14. Preface: Introductory Remarks: Linear Scaling Methods

    Bowler, D. R.; Fattebert, J.-L.; Gillan, M. J.; Haynes, P. D.; Skylaris, C.-K.

    2008-07-01

    It has been just over twenty years since the publication of the seminal paper on molecular dynamics with ab initio methods by Car and Parrinello [1], and the contribution of density functional theory (DFT) and the related techniques to physics, chemistry, materials science, earth science and biochemistry has been huge. Nevertheless, significant improvements are still being made to the performance of these standard techniques; recent work suggests that speed improvements of one or even two orders of magnitude are possible [2]. One of the areas where major progress has long been expected is in O(N), or linear scaling, DFT, in which the computer effort is proportional to the number of atoms. Linear scaling DFT methods have been in development for over ten years [3] but we are now in an exciting period where more and more research groups are working on these methods. Naturally there is a strong and continuing effort to improve the efficiency of the methods and to make them more robust. But there is also a growing ambition to apply them to challenging real-life problems. This special issue contains papers submitted following the CECAM Workshop 'Linear-scaling ab initio calculations: applications and future directions', held in Lyon from 3-6 September 2007. A noteworthy feature of the workshop is that it included a significant number of presentations involving real applications of O(N) methods, as well as work to extend O(N) methods into areas of greater accuracy (correlated wavefunction methods, quantum Monte Carlo, TDDFT) and large scale computer architectures. As well as explicitly linear scaling methods, the conference included presentations on techniques designed to accelerate and improve the efficiency of standard (that is non-linear-scaling) methods; this highlights the important question of crossover—that is, at what size of system does it become more efficient to use a linear-scaling method? As well as fundamental algorithmic questions, this brings up

  15. Polarized atomic orbitals for linear scaling methods

    Berghold, Gerd; Parrinello, Michele; Hutter, Jürg

    2002-02-01

    We present a modified version of the polarized atomic orbital (PAO) method [M. S. Lee and M. Head-Gordon, J. Chem. Phys. 107, 9085 (1997)] to construct minimal basis sets optimized in the molecular environment. The minimal basis set derives its flexibility from the fact that it is formed as a linear combination of a larger set of atomic orbitals. This approach significantly reduces the number of independent variables to be determined during a calculation, while retaining most of the essential chemistry resulting from the admixture of higher angular momentum functions. Furthermore, we combine the PAO method with linear scaling algorithms. We use the Chebyshev polynomial expansion method, the conjugate gradient density matrix search, and the canonical purification of the density matrix. The combined scheme overcomes one of the major drawbacks of standard approaches for large nonorthogonal basis sets, namely numerical instabilities resulting from ill-conditioned overlap matrices. We find that the condition number of the PAO overlap matrix is independent from the condition number of the underlying extended basis set, and consequently no numerical instabilities are encountered. Various applications are shown to confirm this conclusion and to compare the performance of the PAO method with extended basis-set calculations.

  16. Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

    Cawkwell, M J; Niklasson, Anders M N

    2012-10-07

    Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

  17. High density linear systems for fusion power

    Ellis, W.R.; Krakowski, R.A.

    1975-01-01

    The physics and technological limitations and uncertainties associated with the linear theta pinch are discussed in terms of a generalized energy balance, which has as its basis the ratio (Q/sub E/) of total electrical energy generated to net electrical energy consumed. Included in this total is the virtual energy of bred fissile fuel, if a hybrid blanket is used, as well as the actual of real energy deposited in the blanket by the fusion neutron. The advantages and disadvantages of the pulsed operation demanded by the linear theta pinch are also discussed

  18. Frequency scaling of linear super-colliders

    Mondelli, A.; Chernin, D.; Drobot, A.; Reiser, M.; Granatstein, V.

    1986-06-01

    The development of electron-positron linear colliders in the TeV energy range will be facilitated by the development of high-power rf sources at frequencies above 2856 MHz. Present S-band technology, represented by the SLC, would require a length in excess of 50 km per linac to accelerate particles to energies above 1 TeV. By raising the rf driving frequency, the rf breakdown limit is increased, thereby allowing the length of the accelerators to be reduced. Currently available rf power sources set the realizable gradient limit in an rf linac at frequencies above S-band. This paper presents a model for the frequency scaling of linear colliders, with luminosity scaled in proportion to the square of the center-of-mass energy. Since wakefield effects are the dominant deleterious effect, a separate single-bunch simulation model is described which calculates the evolution of the beam bunch with specified wakefields, including the effects of using programmed phase positioning and Landau damping. The results presented here have been obtained for a SLAC structure, scaled in proportion to wavelength

  19. A pedagogical look at Jeans' density scale

    Chu, K-H W

    2007-01-01

    We illustrate the derivations of Jeans' criteria for the gravitational instabilities in a static homogeneous Newtonian system for pedagogical objectives. The critical Jeans density surface is presented in terms of dimensionless sound speeds and (characteristic) length scales

  20. Combining Step Gradients and Linear Gradients in Density.

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

    2015-06-16

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

  1. Linear density response function in the projector augmented wave method

    Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel

    2011-01-01

    We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...

  2. Precision measurements of linear scattering density using muon tomography

    Åström, E.; Bonomi, G.; Calliari, I.; Calvini, P.; Checchia, P.; Donzella, A.; Faraci, E.; Forsberg, F.; Gonella, F.; Hu, X.; Klinger, J.; Sundqvist Ökvist, L.; Pagano, D.; Rigoni, A.; Ramous, E.; Urbani, M.; Vanini, S.; Zenoni, A.; Zumerle, G.

    2016-07-01

    We demonstrate that muon tomography can be used to precisely measure the properties of various materials. The materials which have been considered have been extracted from an experimental blast furnace, including carbon (coke) and iron oxides, for which measurements of the linear scattering density relative to the mass density have been performed with an absolute precision of 10%. We report the procedures that are used in order to obtain such precision, and a discussion is presented to address the expected performance of the technique when applied to heavier materials. The results we obtain do not depend on the specific type of material considered and therefore they can be extended to any application.

  3. Mikheyev-Smirnov-Wolfenstein effect for linear electron density

    Lehmann, H.; Osland, P.; Wu, T.T.; European Organization for Nuclear Research, Geneva

    2001-01-01

    When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed. (orig.)

  4. Mikheyev-Smirnov-Wolfenstein Effect for Linear Electron Density

    Lehmann, H; Wu Tai Tsun; Lehmann, Harry; Osland, Per; Wu, Tai Tsun

    2001-01-01

    When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed.

  5. Mikheyev-Smirnov-Wolfenstein Effect for Linear Electron Density

    Lehmann, H; Osland, P; Wu Tai Tsun

    2000-01-01

    When the electron density is a linear function of distance, it is known that the MSW equations for two neutrino species can be solved in terms of known functions. It is shown here that more generally, for any number of neutrino species, these MSW equations can be solved exactly in terms of single integrals. While these integrals cannot be expressed in terms of known functions, some of their simple properties are obtained. Application to the solar neutrino problem is briefly discussed.

  6. Finite size scaling and spectral density studies

    Berg, B.A.

    1991-01-01

    Finite size scaling (FSS) and spectral density (SD) studies are reported for the deconfining phase transition. This talk concentrates on Monte Carlo (MC) results for pure SU(3) gauge theory, obtained in collaboration with Alves and Sanielevici, but the methods are expected to be useful for full QCD as well. (orig.)

  7. Continuum Level Density in Complex Scaling Method

    Suzuki, R.; Myo, T.; Kato, K.

    2005-01-01

    A new calculational method of continuum level density (CLD) at unbound energies is studied in the complex scaling method (CSM). It is shown that the CLD can be calculated by employing the discretization of continuum states in the CSM without any smoothing technique

  8. Linear and nonlinear analysis of density wave instability phenomena

    Ambrosini, Walter

    1999-01-01

    In this paper the mechanism of density-wave oscillations in a boiling channel with uniform and constant heat flux is analysed by linear and nonlinear analytical tools. A model developed on the basis of a semi-implicit numerical discretization of governing partial differential equations is used to provide information on the transient distribution of relevant variables along the channel during instabilities. Furthermore, a lumped parameter model and a distributed parameter model developed in previous activities are also adopted for independent confirmation of the observed trends. The obtained results are finally put in relation with the picture of the phenomenon proposed in classical descriptions. (author)

  9. Linear theory of density perturbations in a neutrino+baryon universe

    Wasserman, I.

    1981-01-01

    Various aspects of the linear theory of density perturbations in a universe containing a significant population of massive neutrinos are calculated. Because linear perturbations in the neutrino density are subject to nonviscous damping on length scales smaller than the effective neutrino Jeans length, the fluctuation spectrum of the neutrino density perturbations just after photon decoupling is expected to peak near the maximum neutrino Jeans mass. The gravitational effects of nonneutrino species are included in calculating the maximum neutrino Jeans mass, which is found to be [M/sub J/(t)]/sub max/approx.10 17 M/sub sun//[m/sub ν/(eV)] 2 , about an order of magnitude smaller than is obtained when nonneutrino species are ignored. An explicit expression for the nonviscous damping of neutrino density perturbations less massive than the maximum neutrino Jeans mass is derived. The linear evolution of density perturbations after photon decoupling is discussed. Of particular interest is the possibility that fluctuations in the neutrino density induce baryon density perturbations after photon decoupling and that the maximum neutrino Jeans determines the characteristic bound mass of galaxy clusters

  10. Scattered light evidence for short density scale heights near critical density in laser-irradiated plasmas

    Phillion, D.W.; Lerche, R.A.; Rupert, V.C.; Haas, R.A.; Boyle, M.J.

    1976-01-01

    Experimental evidence is presented of a steepened electron density profile near critical density obtained from studying the time-integrated scattered light from targets illuminated by linearly polarized, 1.06 μ light. Both 10 μ thick disks and DT-filled glass microshells were irradiated by light focused by f/1 or f/2.5 lenses in one and two-beam experiments, respectively. From the dependence of the asymmetry of the scattered light about the beam axis upon the scattering angle, we infer scale lengths on the order of one micron. Scale lengths have also been deduced from measurements on the polarization state of the reflected light. Both analytic and numerical results are presented to show how the polarization state varies with the incidence angle and the scale length

  11. Cosmological streaming velocities and large-scale density maxima

    Peacock, J.A.; Lumsden, S.L.; Heavens, A.F.

    1987-01-01

    The statistical testing of models for galaxy formation against the observed peculiar velocities on 10-100 Mpc scales is considered. If it is assumed that observers are likely to be sited near maxima in the primordial field of density perturbations, then the observed filtered velocity field will be biased to low values by comparison with a point selected at random. This helps to explain how the peculiar velocities (relative to the microwave background) of the local supercluster and the Rubin-Ford shell can be so similar in magnitude. Using this assumption to predict peculiar velocities on two scales, we test models with large-scale damping (i.e. adiabatic perturbations). Allowed models have a damping length close to the Rubin-Ford scale and are mildly non-linear. Both purely baryonic universes and universes dominated by massive neutrinos can account for the observed velocities, provided 0.1 ≤ Ω ≤ 1. (author)

  12. Supervised scale-regularized linear convolutionary filters

    Loog, Marco; Lauze, Francois Bernard

    2017-01-01

    also be solved relatively efficient. All in all, the idea is to properly control the scale of a trained filter, which we solve by introducing a specific regularization term into the overall objective function. We demonstrate, on an artificial filter learning problem, the capabil- ities of our basic...

  13. Level density in the complex scaling method

    Suzuki, Ryusuke; Kato, Kiyoshi; Myo, Takayuki

    2005-01-01

    It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of L 2 basis functions. In this method, the extended completeness relation is applied to the calculation of the Green functions, and the continuum-state part is approximately expressed in terms of discretized complex scaled continuum solutions. The obtained result is compared with the CLD calculated exactly from the scattering phase shift. The discretization in the CSM is shown to give a very good description of continuum states. We discuss how the scattering phase shifts can inversely be calculated from the discretized CLD using a basis function technique in the CSM. (author)

  14. Linear-scaling quantum mechanical methods for excited states.

    Yam, ChiYung; Zhang, Qing; Wang, Fan; Chen, GuanHua

    2012-05-21

    The poor scaling of many existing quantum mechanical methods with respect to the system size hinders their applications to large systems. In this tutorial review, we focus on latest research on linear-scaling or O(N) quantum mechanical methods for excited states. Based on the locality of quantum mechanical systems, O(N) quantum mechanical methods for excited states are comprised of two categories, the time-domain and frequency-domain methods. The former solves the dynamics of the electronic systems in real time while the latter involves direct evaluation of electronic response in the frequency-domain. The localized density matrix (LDM) method is the first and most mature linear-scaling quantum mechanical method for excited states. It has been implemented in time- and frequency-domains. The O(N) time-domain methods also include the approach that solves the time-dependent Kohn-Sham (TDKS) equation using the non-orthogonal localized molecular orbitals (NOLMOs). Besides the frequency-domain LDM method, other O(N) frequency-domain methods have been proposed and implemented at the first-principles level. Except one-dimensional or quasi-one-dimensional systems, the O(N) frequency-domain methods are often not applicable to resonant responses because of the convergence problem. For linear response, the most efficient O(N) first-principles method is found to be the LDM method with Chebyshev expansion for time integration. For off-resonant response (including nonlinear properties) at a specific frequency, the frequency-domain methods with iterative solvers are quite efficient and thus practical. For nonlinear response, both on-resonance and off-resonance, the time-domain methods can be used, however, as the time-domain first-principles methods are quite expensive, time-domain O(N) semi-empirical methods are often the practical choice. Compared to the O(N) frequency-domain methods, the O(N) time-domain methods for excited states are much more mature and numerically stable, and

  15. Large-scale linear programs in planning and prediction.

    2017-06-01

    Large-scale linear programs are at the core of many traffic-related optimization problems in both planning and prediction. Moreover, many of these involve significant uncertainty, and hence are modeled using either chance constraints, or robust optim...

  16. The correlation function for density perturbations in an expanding universe. I - Linear theory

    Mcclelland, J.; Silk, J.

    1977-01-01

    The evolution of the two-point correlation function for adiabatic density perturbations in the early universe is studied. Analytical solutions are obtained for the evolution of linearized spherically symmetric adiabatic density perturbations and the two-point correlation function for these perturbations in the radiation-dominated portion of the early universe. The results are then extended to the regime after decoupling. It is found that: (1) adiabatic spherically symmetric perturbations comparable in scale with the maximum Jeans length would survive the radiation-dominated regime; (2) irregular fluctuations are smoothed out up to the scale of the maximum Jeans length in the radiation era, but regular fluctuations might survive on smaller scales; (3) in general, the only surviving structures for irregularly shaped adiabatic density perturbations of arbitrary but finite scale in the radiation regime are the size of or larger than the maximum Jeans length in that regime; (4) infinite plane waves with a wavelength smaller than the maximum Jeans length but larger than the critical dissipative damping scale could survive the radiation regime; and (5) black holes would also survive the radiation regime and might accrete sufficient mass after decoupling to nucleate the formation of galaxies.

  17. Penalized Estimation in Large-Scale Generalized Linear Array Models

    Lund, Adam; Vincent, Martin; Hansen, Niels Richard

    2017-01-01

    Large-scale generalized linear array models (GLAMs) can be challenging to fit. Computation and storage of its tensor product design matrix can be impossible due to time and memory constraints, and previously considered design matrix free algorithms do not scale well with the dimension...

  18. Effects of Grafting Density on Block Polymer Self-Assembly: From Linear to Bottlebrush.

    Lin, Tzu-Pin; Chang, Alice B; Luo, Shao-Xiong; Chen, Hsiang-Yun; Lee, Byeongdu; Grubbs, Robert H

    2017-11-28

    Grafting density is an important structural parameter that exerts significant influences over the physical properties of architecturally complex polymers. In this report, the physical consequences of varying the grafting density (z) were studied in the context of block polymer self-assembly. Well-defined block polymers spanning the linear, comb, and bottlebrush regimes (0 ≤ z ≤ 1) were prepared via grafting-through ring-opening-metathesis polymerization. ω-Norbornenyl poly(d,l-lactide) and polystyrene macromonomers were copolymerized with discrete comonomers in different feed ratios, enabling precise control over both the grafting density and molecular weight. Small-angle X-ray scattering experiments demonstrate that these graft block polymers self-assemble into long-range-ordered lamellar structures. For 17 series of block polymers with variable z, the scaling of the lamellar period with the total backbone degree of polymerization (d* ∼ N bb α ) was studied. The scaling exponent α monotonically decreases with decreasing z and exhibits an apparent transition at z ≈ 0.2, suggesting significant changes in the chain conformations. Comparison of two block polymer systems, one that is strongly segregated for all z (System I) and one that experiences weak segregation at low z (System II), indicates that the observed trends are primarily caused by the polymer architectures, not segregation effects. A model is proposed in which the characteristic ratio (C ∞ ), a proxy for the backbone stiffness, scales with N bb as a function of the grafting density: C ∞ ∼ N bb f(z) . The scaling behavior disclosed herein provides valuable insights into conformational changes with grafting density, thus introducing opportunities for block polymer and material design.

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

    Ruiz Ruiz, J.; White, A. E. [MIT-Plasma Science and Fusion Center, Cambridge, Massachusetts 02139 (United States); Ren, Y.; Guttenfelder, W.; Kaye, S. M.; Leblanc, B. P.; Mazzucato, E. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Lee, K. C. [National Fusion Research Institute, Daejeon (Korea, Republic of); Domier, C. W. [University of California at Davis, Davis, California 95616 (United States); Smith, D. R. [University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Yuh, H. [Nova Photonics, Inc., Princeton, New Jersey 08540 (United States)

    2015-12-15

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

  20. A convex optimization approach for solving large scale linear systems

    Debora Cores

    2017-01-01

    Full Text Available The well-known Conjugate Gradient (CG method minimizes a strictly convex quadratic function for solving large-scale linear system of equations when the coefficient matrix is symmetric and positive definite. In this work we present and analyze a non-quadratic convex function for solving any large-scale linear system of equations regardless of the characteristics of the coefficient matrix. For finding the global minimizers, of this new convex function, any low-cost iterative optimization technique could be applied. In particular, we propose to use the low-cost globally convergent Spectral Projected Gradient (SPG method, which allow us to extend this optimization approach for solving consistent square and rectangular linear system, as well as linear feasibility problem, with and without convex constraints and with and without preconditioning strategies. Our numerical results indicate that the new scheme outperforms state-of-the-art iterative techniques for solving linear systems when the symmetric part of the coefficient matrix is indefinite, and also for solving linear feasibility problems.

  1. Common Nearly Best Linear Estimates of Location and Scale ...

    Common nearly best linear estimates of location and scale parameters of normal and logistic distributions, which are based on complete samples, are considered. Here, the population from which the samples are drawn is either normal or logistic population or a fusion of both distributions and the estimates are computed ...

  2. Solvent effects in ionic liquids: empirical linear energy-density relationships.

    Cerda-Monje, A; Aizman, A; Tapia, R A; Chiappe, C; Contreras, R

    2012-07-28

    Multiparameter linear energy-density relationships to model solvent effects in room temperature ionic liquids (RTILs) are introduced and tested. The model incorporates two solvent dependent and two specific solute-solvent parameters represented by a set of electronic indexes derived from the conceptual density functional theory. The specific solute-solvent interactions are described in terms of the electronic chemical potential for proton migration between the anion or cation and the transition state structure of a specific reaction. These indexes provide a quantitative estimation of the hydrogen bond (HB) acceptor basicity and the hydrogen bond donor acidity of the ionic solvent, respectively. A sound quantitative scale of HB strength is thereby obtained. The solvent dependent contributions are described by the global electrophilicity of the cation and nucleophilicity of the anion forming the ionic liquid. The model is illustrated for the kinetics of cycloaddition of cyclopentadiene towards acrolein. In general, cation HB acidity outweighs the remaining parameters for this reaction.

  3. New final doublets and power densities for the international linear ...

    Abstract. In this paper we use current and proposed final doublet magnet technologies to reoptimise the interaction region of the international linear collider and reduce the power losses. The result is a set of three new final doublet layouts with improved beam transport properties. The effect of localised power deposition and ...

  4. High-density ionization with an intense linear focus discharge

    Lee, T.N.

    1975-01-01

    Some experimental results obtained with a linear focus device are described. Measurements include plasma diagnostics made with fast photography, pinhole x-ray photography, and x-ray spectroscopy in the photon energy range of 6 to 35 0 keV. (MOW)

  5. Extreme hydrogen plasma densities achieved in a linear plasma generator

    Rooij, van G.J.; Veremiyenko, V.P.; Goedheer, W.J.; Groot, de B.; Kleyn, A.W.; Smeets, P.H.M.; Versloot, T.W.; Whyte, D.G.; Engeln, R.A.H.; Schram, D.C.; Lopes Cardozo, N.J.

    2007-01-01

    A magnetized hydrogen plasma beam was generated with a cascaded arc, expanding in a vacuum vessel at an axial magnetic field of up to 1.6 T. Its characteristics were measured at a distance of 4 cm from the nozzle: up to a 2 cm beam diameter, 7.5×1020 m-3 electron density, ~2 eV electron and ion

  6. Turbulence Spreading into Linearly Stable Zone and Transport Scaling

    Hahm, T.S.; Diamond, P.H.; Lin, Z.; Itoh, K.; Itoh, S.-I.

    2003-01-01

    We study the simplest problem of turbulence spreading corresponding to the spatio-temporal propagation of a patch of turbulence from a region where it is locally excited to a region of weaker excitation, or even local damping. A single model equation for the local turbulence intensity I(x, t) includes the effects of local linear growth and damping, spatially local nonlinear coupling to dissipation and spatial scattering of turbulence energy induced by nonlinear coupling. In the absence of dissipation, the front propagation into the linearly stable zone occurs with the property of rapid progression at small t, followed by slower subdiffusive progression at late times. The turbulence radial spreading into the linearly stable zone reduces the turbulent intensity in the linearly unstable zone, and introduces an additional dependence on the rho* is always equal to rho i/a to the turbulent intensity and the transport scaling. These are in broad, semi-quantitative agreements with a number of global gyrokinetic simulation results with zonal flows and without zonal flows. The front propagation stops when the radial flux of fluctuation energy from the linearly unstable region is balanced by local dissipation in the linearly stable region

  7. Scaling laws between population and facility densities.

    Um, Jaegon; Son, Seung-Woo; Lee, Sung-Ik; Jeong, Hawoong; Kim, Beom Jun

    2009-08-25

    When a new facility like a grocery store, a school, or a fire station is planned, its location should ideally be determined by the necessities of people who live nearby. Empirically, it has been found that there exists a positive correlation between facility and population densities. In the present work, we investigate the ideal relation between the population and the facility densities within the framework of an economic mechanism governing microdynamics. In previous studies based on the global optimization of facility positions in minimizing the overall travel distance between people and facilities, it was shown that the density of facility D and that of population rho should follow a simple power law D approximately rho(2/3). In our empirical analysis, on the other hand, the power-law exponent alpha in D approximately rho(alpha) is not a fixed value but spreads in a broad range depending on facility types. To explain this discrepancy in alpha, we propose a model based on economic mechanisms that mimic the competitive balance between the profit of the facilities and the social opportunity cost for populations. Through our simple, microscopically driven model, we show that commercial facilities driven by the profit of the facilities have alpha = 1, whereas public facilities driven by the social opportunity cost have alpha = 2/3. We simulate this model to find the optimal positions of facilities on a real U.S. map and show that the results are consistent with the empirical data.

  8. Density dependence of reactor performance with thermal confinement scalings

    Stotler, D.P.

    1992-03-01

    Energy confinement scalings for the thermal component of the plasma published thus far have a different dependence on plasma density and input power than do scalings for the total plasma energy. With such thermal scalings, reactor performance (measured by Q, the ratio of the fusion power to the sum of the ohmic and auxiliary input powers) worsens with increasing density. This dependence is the opposite of that found using scalings based on the total plasma energy, indicating that reactor operation concepts may need to be altered if this density dependence is confirmed in future research

  9. Correlation function for density perturbations in an expanding universe. I. Linear theory

    McClelland, J.; Silk, J.

    1977-01-01

    We derive analytic solutions for the evolution of linearized adiabatic spherically symmetric density perturbations and the two-point correlation function in two regimes of the early universe: the radiation-dominated regime prior to decoupling, and the matter-dominated regime after decoupling. The solutions are for an Einstein--de Sitter universe, and include pressure effects. In the radiation era, we find that individual spherically symmetric adiabatic density perturbations smaller than the Jeans length flow outward like water waves instead of oscillating as infinite plane waves. It seems likely that the only primordial structures on scales smaller than the maximum Jeans length which could survive are very regular waves such as infinite plane waves. However, structure does build up in the correlation function over distances comparable with the maximum Jeans length in the radiation regime, and could lead to the eventual formation of galaxy superclusters. This scale (approx.10 17 Ω -2 M/sub sun)/therefore provides a natural dimension for large-scale structure arising out of the early universe. A general technique is described for constructing solutions for the evolution of the two-point correlation function, and applied to study white noise and power-law initial conditions for primordial inhomogeneities

  10. Polarization properties of linearly polarized parabolic scaling Bessel beams

    Guo, Mengwen; Zhao, Daomu, E-mail: zhaodaomu@yahoo.com

    2016-10-07

    The intensity profiles for the dominant polarization, cross polarization, and longitudinal components of modified parabolic scaling Bessel beams with linear polarization are investigated theoretically. The transverse intensity distributions of the three electric components are intimately connected to the topological charge. In particular, the intensity patterns of the cross polarization and longitudinal components near the apodization plane reflect the sign of the topological charge. - Highlights: • We investigated the polarization properties of modified parabolic scaling Bessel beams with linear polarization. • We studied the evolution of transverse intensity profiles for the three components of these beams. • The intensity patterns of the cross polarization and longitudinal components can reflect the sign of the topological charge.

  11. Chemical theory and modelling through density across length scales

    Ghosh, Swapan K.

    2016-01-01

    One of the concepts that has played a major role in the conceptual as well as computational developments covering all the length scales of interest in a number of areas of chemistry, physics, chemical engineering and materials science is the concept of single-particle density. Density functional theory has been a versatile tool for the description of many-particle systems across length scales. Thus, in the microscopic length scale, an electron density based description has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids. Density concept has been used in the form of single particle number density in the intermediate mesoscopic length scale to obtain an appropriate picture of the equilibrium and dynamical processes, dealing with a wide class of problems involving interfacial science and soft condensed matter. In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related property density functions has been found to be quite appropriate. The basic ideas underlying the versatile uses of the concept of density in the theory and modelling of materials and phenomena, as visualized across length scales, along with selected illustrative applications to some recent areas of research on hydrogen energy, soft matter, nucleation phenomena, isotope separation, and separation of mixture in condensed phase, will form the subject matter of the talk. (author)

  12. Novel algorithm of large-scale simultaneous linear equations

    Fujiwara, T; Hoshi, T; Yamamoto, S; Sogabe, T; Zhang, S-L

    2010-01-01

    We review our recently developed methods of solving large-scale simultaneous linear equations and applications to electronic structure calculations both in one-electron theory and many-electron theory. This is the shifted COCG (conjugate orthogonal conjugate gradient) method based on the Krylov subspace, and the most important issue for applications is the shift equation and the seed switching method, which greatly reduce the computational cost. The applications to nano-scale Si crystals and the double orbital extended Hubbard model are presented.

  13. Graph-based linear scaling electronic structure theory

    Niklasson, Anders M. N., E-mail: amn@lanl.gov; Negre, Christian F. A.; Cawkwell, Marc J.; Swart, Pieter J.; Germann, Timothy C.; Bock, Nicolas [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Mniszewski, Susan M.; Mohd-Yusof, Jamal; Wall, Michael E.; Djidjev, Hristo [Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Rubensson, Emanuel H. [Division of Scientific Computing, Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala (Sweden)

    2016-06-21

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  14. Local-scaling density-functional method: Intraorbit and interorbit density optimizations

    Koga, T.; Yamamoto, Y.; Ludena, E.V.

    1991-01-01

    The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level

  15. Three-point phase correlations: A new measure of non-linear large-scale structure

    Wolstenhulme, Richard; Obreschkow, Danail

    2015-01-01

    We derive an analytical expression for a novel large-scale structure observable: the line correlation function. The line correlation function, which is constructed from the three-point correlation function of the phase of the density field, is a robust statistical measure allowing the extraction of information in the non-linear and non-Gaussian regime. We show that, in perturbation theory, the line correlation is sensitive to the coupling kernel F_2, which governs the non-linear gravitational evolution of the density field. We compare our analytical expression with results from numerical simulations and find a very good agreement for separations r>20 Mpc/h. Fitting formulae for the power spectrum and the non-linear coupling kernel at small scales allow us to extend our prediction into the strongly non-linear regime. We discuss the advantages of the line correlation relative to standard statistical measures like the bispectrum. Unlike the latter, the line correlation is independent of the linear bias. Furtherm...

  16. DENSITY WAVES EXCITED BY LOW-MASS PLANETS IN PROTOPLANETARY DISKS. I. LINEAR REGIME

    Dong, Ruobing; Stone, James M.; Petrovich, Cristobal; Rafikov, Roman R.

    2011-01-01

    Density waves excited by planets embedded in protoplanetary disks play a central role in planetary migration and gap opening processes. We carry out two-dimensional shearing sheet simulations to study the linear regime of wave evolution with the grid-based code Athena and provide detailed comparisons with theoretical predictions. Low-mass planets (down to ∼0.03 M ⊕ at 1 AU) and high spatial resolution (256 grid points per scale height) are chosen to mitigate the effects of wave nonlinearity. To complement the existing numerical studies, we focus on the primary physical variables such as the spatial profile of the wave, torque density, and the angular momentum flux carried by the wave, instead of secondary quantities such as the planetary migration rate. Our results show percent level agreement with theory in both physical and Fourier spaces. New phenomena such as the change of the toque density sign far from the planet are discovered and discussed. Also, we explore the effect of the numerical algorithms and find that a high order of accuracy, high resolution, and an accurate planetary potential are crucial to achieve good agreement with the theory. We find that the use of a too large time step without properly resolving the dynamical timescale around the planet produces incorrect results and may lead to spurious gap opening. Global simulations of planet migration and gap opening violating this requirement may be affected by spurious effects resulting in, e.g., the incorrect planetary migration rate and gap opening mass.

  17. A time-dependent density functional theory investigation of plasmon resonances of linear Au atomic chains

    Liu Dan-Dan; Zhang Hong

    2011-01-01

    We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time-dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. Planning under uncertainty solving large-scale stochastic linear programs

    Infanger, G. [Stanford Univ., CA (United States). Dept. of Operations Research]|[Technische Univ., Vienna (Austria). Inst. fuer Energiewirtschaft

    1992-12-01

    For many practical problems, solutions obtained from deterministic models are unsatisfactory because they fail to hedge against certain contingencies that may occur in the future. Stochastic models address this shortcoming, but up to recently seemed to be intractable due to their size. Recent advances both in solution algorithms and in computer technology now allow us to solve important and general classes of practical stochastic problems. We show how large-scale stochastic linear programs can be efficiently solved by combining classical decomposition and Monte Carlo (importance) sampling techniques. We discuss the methodology for solving two-stage stochastic linear programs with recourse, present numerical results of large problems with numerous stochastic parameters, show how to efficiently implement the methodology on a parallel multi-computer and derive the theory for solving a general class of multi-stage problems with dependency of the stochastic parameters within a stage and between different stages.

  19. Linear Polarization Properties of Parsec-Scale AGN Jets

    Alexander B. Pushkarev

    2017-12-01

    Full Text Available We used 15 GHz multi-epoch Very Long Baseline Array (VLBA polarization sensitive observations of 484 sources within a time interval 1996–2016 from the MOJAVE program, and also from the NRAO data archive. We have analyzed the linear polarization characteristics of the compact core features and regions downstream, and their changes along and across the parsec-scale active galactic nuclei (AGN jets. We detected a significant increase of fractional polarization with distance from the radio core along the jet as well as towards the jet edges. Compared to quasars, BL Lacs have a higher degree of polarization and exhibit more stable electric vector position angles (EVPAs in their core features and a better alignment of the EVPAs with the local jet direction. The latter is accompanied by a higher degree of linear polarization, suggesting that compact bright jet features might be strong transverse shocks, which enhance magnetic field regularity by compression.

  20. Design techniques for large scale linear measurement systems

    Candy, J.V.

    1979-03-01

    Techniques to design measurement schemes for systems modeled by large scale linear time invariant systems, i.e., physical systems modeled by a large number (> 5) of ordinary differential equations, are described. The techniques are based on transforming the physical system model to a coordinate system facilitating the design and then transforming back to the original coordinates. An example of a three-stage, four-species, extraction column used in the reprocessing of spent nuclear fuel elements is presented. The basic ideas are briefly discussed in the case of noisy measurements. An example using a plutonium nitrate storage vessel (reprocessing) with measurement uncertainty is also presented

  1. Matter composition at high density by effective scaled lagrangian

    Hyun, Chang Ho; Min, Dong Pil [Dept. of Physics, Seoul National Univ., Seoul (Korea, Republic of)

    1998-06-01

    We investigate the matter composition at around the neutron star densities with a model lagrangian satisfying Brown-Rho scaling law. We calculate the neutron star properties such as maximum mass, radius, hyperon compositions and central density. We compare our results with those of Walecka model. (orig.)

  2. Revisiting the density scaling of the non-interacting kinetic energy.

    Borgoo, Alex; Teale, Andrew M; Tozer, David J

    2014-07-28

    Scaling relations play an important role in the understanding and development of approximate functionals in density functional theory. Recently, a number of these relationships have been redefined in terms of the Kohn-Sham orbitals [Calderín, Phys. Rev. A: At., Mol., Opt. Phys., 2013, 86, 032510]. For density scaling the author proposed a procedure involving a multiplicative scaling of the Kohn-Sham orbitals whilst keeping their occupation numbers fixed. In the present work, the differences between this scaling with fixed occupation numbers and that of previous studies, where the particle number change implied by the scaling was accommodated through the use of the grand canonical ensemble, are examined. We introduce the terms orbital and ensemble density scaling for these approaches, respectively. The natural ambiguity of the density scaling of the non-interacting kinetic energy functional is examined and the ancillary definitions implicit in each approach are highlighted and compared. As a consequence of these differences, Calderín recovered a homogeneity of degree 1 for the non-interacting kinetic energy functional under orbital scaling, contrasting recent work by the present authors [J. Chem. Phys., 2012, 136, 034101] where the functional was found to be inhomogeneous under ensemble density scaling. Furthermore, we show that the orbital scaling result follows directly from the linearity and the single-particle nature of the kinetic energy operator. The inhomogeneity of the non-interacting kinetic energy functional under ensemble density scaling can be quantified by defining an effective homogeneity. This quantity is shown to recover the homogeneity values for important approximate forms that are exact for limiting cases such as the uniform electron gas and one-electron systems. We argue that the ensemble density scaling provides more insight into the development of new functional forms.

  3. Reconnection Scaling Experiment (RSX): Magnetic Reconnection in Linear Geometry

    Intrator, T.; Sovinec, C.; Begay, D.; Wurden, G.; Furno, I.; Werley, C.; Fisher, M.; Vermare, L.; Fienup, W.

    2001-10-01

    The linear Reconnection Scaling Experiment (RSX) at LANL is a new experiment that can create MHD relevant plasmas to look at the physics of magnetic reconnection. This experiment can scale many relevant parameters because the guns that generate the plasma and current channels do not depend on equilibrium or force balance for startup. We describe the experiment and initial electrostatic and magnetic probe data. Two parallel current channels sweep down a long plasma column and probe data accumulated over many shots gives 3D movies of magnetic reconnection. Our first data tries to define an operating regime free from kink instabilities that might otherwise confuse the data and shot repeatability. We compare this with MHD 2 fluid NIMROD simulations of the single current channel kink stability boundary for a variety of experimental conditions.

  4. Evaluation of mammographic density patterns: reproducibility and concordance among scales

    Garrido-Estepa Macarena

    2010-09-01

    Full Text Available Abstract Background Increased mammographic breast density is a moderate risk factor for breast cancer. Different scales have been proposed for classifying mammographic density. This study sought to assess intra-rater agreement for the most widely used scales (Wolfe, Tabár, BI-RADS and Boyd and compare them in terms of classifying mammograms as high- or low-density. Methods The study covered 3572 mammograms drawn from women included in the DDM-Spain study, carried-out in seven Spanish Autonomous Regions. Each mammogram was read by an expert radiologist and classified using the Wolfe, Tabár, BI-RADS and Boyd scales. In addition, 375 mammograms randomly selected were read a second time to estimate intra-rater agreement for each scale using the kappa statistic. Owing to the ordinal nature of the scales, weighted kappa was computed. The entire set of mammograms (3572 was used to calculate agreement among the different scales in classifying high/low-density patterns, with the kappa statistic being computed on a pair-wise basis. High density was defined as follows: percentage of dense tissue greater than 50% for the Boyd, "heterogeneously dense and extremely dense" categories for the BI-RADS, categories P2 and DY for the Wolfe, and categories IV and V for the Tabár scales. Results There was good agreement between the first and second reading, with weighted kappa values of 0.84 for Wolfe, 0.71 for Tabár, 0.90 for BI-RADS, and 0.92 for Boyd scale. Furthermore, there was substantial agreement among the different scales in classifying high- versus low-density patterns. Agreement was almost perfect between the quantitative scales, Boyd and BI-RADS, and good for those based on the observed pattern, i.e., Tabár and Wolfe (kappa 0.81. Agreement was lower when comparing a pattern-based (Wolfe or Tabár versus a quantitative-based (BI-RADS or Boyd scale. Moreover, the Wolfe and Tabár scales classified more mammograms in the high-risk group, 46.61 and 37

  5. Preliminary Study of Linear Density, Tenacity, and Crystallinity of Cotton Fibers

    Yongliang Liu

    2014-07-01

    Full Text Available An investigation of the relationships among fiber linear density, tenacity, and structure is important to help cotton breeders modify varieties for enhanced fiber end-use qualities. This study employed the Stelometer instrument, which is the traditional fiber tenacity reference method and might still be an option as a rapid screening tool because of its low cost and portable attributes. In addition to flat bundle break force and weight variables from a routine Stelometer test, the number of fibers in the bundle were counted manually and the fiber crystallinity (CIIR was characterized by the previously proposed attenuated total reflection-sampling device based Fourier transform infrared (ATR-FTIR protocol. Based on the plots of either tenacity vs. linear density or fiber count vs. mass, the fibers were subjectively divided into fine or coarse sets, respectively. Relative to the distinctive increase in fiber tenacity with linear density, there was an unclear trend between the linear density and CIIR for these fibers. Samples with similar linear density were found to increase in tenacity with fiber CIIR. In general, Advanced Fiber Information System (AFIS fineness increases with fiber linear density.

  6. Differentiability of Palmer's linearization Theorem and converse result for density functions

    Castañeda, Alvaro; Robledo, Gonzalo

    2014-01-01

    We study differentiability properties in a particular case of the Palmer's linearization Theorem, which states the existence of an homeomorphism $H$ between the solutions of a linear ODE system having exponential dichotomy and a quasilinear system. Indeed, if the linear system is uniformly asymptotically stable, sufficient conditions ensuring that $H$ is a $C^{2}$ preserving orientation diffeomorphism are given. As an application, we generalize a converse result of density functions for a non...

  7. Offset linear scaling for H-mode confinement

    Miura, Yukitoshi; Tamai, Hiroshi; Suzuki, Norio; Mori, Masahiro; Matsuda, Toshiaki; Maeda, Hikosuke; Takizuka, Tomonori; Itoh, Sanae; Itoh, Kimitaka.

    1992-01-01

    An offset linear scaling for the H-mode confinement time is examined based on single parameter scans on the JFT-2M experiment. Regression study is done for various devices with open divertor configuration such as JET, DIII-D, JFT-2M. The scaling law of the thermal energy is given in the MKSA unit as W th =0.0046R 1.9 I P 1.1 B T 0.91 √A+2.9x10 -8 I P 1.0 R 0.87 P√AP, where R is the major radius, I P is the plasma current, B T is the toroidal magnetic field, A is the average mass number of plasma and neutral beam particles, and P is the heating power. This fitting has a similar root mean square error (RMSE) compared to the power law scaling. The result is also compared with the H-mode in other configurations. The W th of closed divertor H-mode on ASDEX shows a little better values than that of open divertor H-mode. (author)

  8. Recent development of linear scaling quantum theories in GAMESS

    Choi, Cheol Ho [Kyungpook National Univ., Daegu (Korea, Republic of)

    2003-06-01

    Linear scaling quantum theories are reviewed especially focusing on the method adopted in GAMESS. The three key translation equations of the fast multipole method (FMM) are deduced from the general polypolar expansions given earlier by Steinborn and Rudenberg. Simplifications are introduced for the rotation-based FMM that lead to a very compact FMM formalism. The OPS (optimum parameter searching) procedure, a stable and efficient way of obtaining the optimum set of FMM parameters, is established with complete control over the tolerable error {epsilon}. In addition, a new parallel FMM algorithm requiring virtually no inter-node communication, is suggested which is suitable for the parallel construction of Fock matrices in electronic structure calculations.

  9. Scaling laws for e+/e- linear colliders

    Delahaye, J.P.; Guignard, G.; Raubenheimer, T.; Wilson, I.

    1999-01-01

    Design studies of a future TeV e + e - Linear Collider (TLC) are presently being made by five major laboratories within the framework of a world-wide collaboration. A figure of merit is defined which enables an objective comparison of these different designs. This figure of merit is shown to depend only on a small number of parameters. General scaling laws for the main beam parameters and linac parameters are derived and prove to be very effective when used as guidelines to optimize the linear collider design. By adopting appropriate parameters for beam stability, the figure of merit becomes nearly independent of accelerating gradient and RF frequency of the accelerating structures. In spite of the strong dependence of the wake fields with frequency, the single-bunch emittance blow-up during acceleration along the linac is also shown to be independent of the RF frequency when using equivalent trajectory correction schemes. In this situation, beam acceleration using high-frequency structures becomes very advantageous because it enables high accelerating fields to be obtained, which reduces the overall length and consequently the total cost of the linac. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  10. Parameter Scaling in Non-Linear Microwave Tomography

    Jensen, Peter Damsgaard; Rubæk, Tonny; Talcoth, Oskar

    2012-01-01

    Non-linear microwave tomographic imaging of the breast is a challenging computational problem. The breast is heterogeneous and contains several high-contrast and lossy regions, resulting in large differences in the measured signal levels. This implies that special care must be taken when the imag......Non-linear microwave tomographic imaging of the breast is a challenging computational problem. The breast is heterogeneous and contains several high-contrast and lossy regions, resulting in large differences in the measured signal levels. This implies that special care must be taken when...... the imaging problem is formulated. Under such conditions, microwave imaging systems will most often be considerably more sensitive to changes in the electromagnetic properties in certain regions of the breast. The result is that the parameters might not be reconstructed correctly in the less sensitive regions...... introduced as a measure of the sensitivity. The scaling of the parameters is shown to improve performance of the microwave imaging system when applied to reconstruction of images from 2-D simulated data and measurement data....

  11. The non-linear, interactive effects of population density and climate drive the geographical patterns of waterfowl survival

    Zhao, Qing; Boomer, G. Scott; Kendall, William L.

    2018-01-01

    On-going climate change has major impacts on ecological processes and patterns. Understanding the impacts of climate on the geographical patterns of survival can provide insights to how population dynamics respond to climate change and provide important information for the development of appropriate conservation strategies at regional scales. It is challenging to understand the impacts of climate on survival, however, due to the fact that the non-linear relationship between survival and climate can be modified by density-dependent processes. In this study we extended the Brownie model to partition hunting and non-hunting mortalities and linked non-hunting survival to covariates. We applied this model to four decades (1972–2014) of waterfowl band-recovery, breeding population survey, and precipitation and temperature data covering multiple ecological regions to examine the non-linear, interactive effects of population density and climate on waterfowl non-hunting survival at a regional scale. Our results showed that the non-linear effect of temperature on waterfowl non-hunting survival was modified by breeding population density. The concave relationship between non-hunting survival and temperature suggested that the effects of warming on waterfowl survival might be multifaceted. Furthermore, the relationship between non-hunting survival and temperature was stronger when population density was higher, suggesting that high-density populations may be less buffered against warming than low-density populations. Our study revealed distinct relationships between waterfowl non-hunting survival and climate across and within ecological regions, highlighting the importance of considering different conservation strategies according to region-specific population and climate conditions. Our findings and associated novel modelling approach have wide implications in conservation practice.

  12. AN ACCURATE FLUX DENSITY SCALE FROM 1 TO 50 GHz

    Perley, R. A.; Butler, B. J.

    2013-01-01

    We develop an absolute flux density scale for centimeter-wavelength astronomy by combining accurate flux density ratios determined by the Very Large Array between the planet Mars and a set of potential calibrators with the Rudy thermophysical emission model of Mars, adjusted to the absolute scale established by the Wilkinson Microwave Anisotropy Probe. The radio sources 3C123, 3C196, 3C286, and 3C295 are found to be varying at a level of less than ∼5% per century at all frequencies between 1 and 50 GHz, and hence are suitable as flux density standards. We present polynomial expressions for their spectral flux densities, valid from 1 to 50 GHz, with absolute accuracy estimated at 1%-3% depending on frequency. Of the four sources, 3C286 is the most compact and has the flattest spectral index, making it the most suitable object on which to establish the spectral flux density scale. The sources 3C48, 3C138, 3C147, NGC 7027, NGC 6542, and MWC 349 show significant variability on various timescales. Polynomial coefficients for the spectral flux density are developed for 3C48, 3C138, and 3C147 for each of the 17 observation dates, spanning 1983-2012. The planets Venus, Uranus, and Neptune are included in our observations, and we derive their brightness temperatures over the same frequency range.

  13. Small-scale quantum information processing with linear optics

    Bergou, J.A.; Steinberg, A.M.; Mohseni, M.

    2005-01-01

    Full text: Photons are the ideal systems for carrying quantum information. Although performing large-scale quantum computation on optical systems is extremely demanding, non scalable linear-optics quantum information processing may prove essential as part of quantum communication networks. In addition efficient (scalable) linear-optical quantum computation proposal relies on the same optical elements. Here, by constructing multirail optical networks, we experimentally study two central problems in quantum information science, namely optimal discrimination between nonorthogonal quantum states, and controlling decoherence in quantum systems. Quantum mechanics forbids deterministic discrimination between nonorthogonal states. This is one of the central features of quantum cryptography, which leads to secure communications. Quantum state discrimination is an important primitive in quantum information processing, since it determines the limitations of a potential eavesdropper, and it has applications in quantum cloning and entanglement concentration. In this work, we experimentally implement generalized measurements in an optical system and demonstrate the first optimal unambiguous discrimination between three non-orthogonal states with a success rate of 55 %, to be compared with the 25 % maximum achievable using projective measurements. Furthermore, we present the first realization of unambiguous discrimination between a pure state and a nonorthogonal mixed state. In a separate experiment, we demonstrate how decoherence-free subspaces (DFSs) may be incorporated into a prototype optical quantum algorithm. Specifically, we present an optical realization of two-qubit Deutsch-Jozsa algorithm in presence of random noise. By introduction of localized turbulent airflow we produce a collective optical dephasing, leading to large error rates and demonstrate that using DFS encoding, the error rate in the presence of decoherence can be reduced from 35 % to essentially its pre

  14. Densities, isobaric thermal expansion coefficients and isothermal compressibilities of linear alkylbenzene

    Zhou, X; Zhang, Z Y; Zhang, Q M; Liu, Q; Ding, Y Y; Zhou, L; Cao, J

    2015-01-01

    We report the measurements of the densities of linear alkylbenzene at three temperatures over 4 to 23 °C with pressures up to 10 MPa. The measurements have been analysed to yield the isobaric thermal expansion coefficients and, so far for the first time, isothermal compressibilities of linear alkylbenzene. Relevance of results for current generation (i.e., Daya Bay) and next generation (i.e. JUNO) large liquid scintillator neutrino detectors are discussed. (paper)

  15. Density-scaling exponents and virial potential-energy correlation ...

    This paper investigates the relation between the density-scaling exponent γ and the virial potential energy correlation coefficient R at several thermodynamic state points in three dimensions for the generalized (2n, n) Lennard-Jones (LJ) system for n = 4, 9, 12, 18, as well as for the standard n = 6 LJ system in two,three, and ...

  16. X-ray beam hardening correction for measuring density in linear accelerator industrial computed tomography

    Zhou Rifeng; Wang Jue; Chen Weimin

    2009-01-01

    Due to X-ray attenuation being approximately proportional to material density, it is possible to measure the inner density through Industrial Computed Tomography (ICT) images accurately. In practice, however, a number of factors including the non-linear effects of beam hardening and diffuse scattered radiation complicate the quantitative measurement of density variations in materials. This paper is based on the linearization method of beam hardening correction, and uses polynomial fitting coefficient which is obtained by the curvature of iron polychromatic beam data to fit other materials. Through theoretical deduction, the paper proves that the density measure error is less than 2% if using pre-filters to make the spectrum of linear accelerator range mainly 0.3 MeV to 3 MeV. Experiment had been set up at an ICT system with a 9 MeV electron linear accelerator. The result is satisfactory. This technique makes the beam hardening correction easy and simple, and it is valuable for measuring the ICT density and making use of the CT images to recognize materials. (authors)

  17. Linear velocity fields in non-Gaussian models for large-scale structure

    Scherrer, Robert J.

    1992-01-01

    Linear velocity fields in two types of physically motivated non-Gaussian models are examined for large-scale structure: seed models, in which the density field is a convolution of a density profile with a distribution of points, and local non-Gaussian fields, derived from a local nonlinear transformation on a Gaussian field. The distribution of a single component of the velocity is derived for seed models with randomly distributed seeds, and these results are applied to the seeded hot dark matter model and the global texture model with cold dark matter. An expression for the distribution of a single component of the velocity in arbitrary local non-Gaussian models is given, and these results are applied to such fields with chi-squared and lognormal distributions. It is shown that all seed models with randomly distributed seeds and all local non-Guassian models have single-component velocity distributions with positive kurtosis.

  18. Positive streamers in air of varying density : experiments on the scaling of the excitation density

    Dubrovin, D.; Nijdam, S.; Clevis, T.T.J.; Heijmans, L.C.J.; Ebert, U.; Yair, Y.; Price, C.

    2015-01-01

    Streamers are rapidly extending ionized finger-like structures that dominate the initial breakdown of large gas volumes in the presence of a sufficiently strong electric field. Their macroscopic parameters are described by simple scaling relations, where the densities of electrons and of excited

  19. Cosmological large-scale structures beyond linear theory in modified gravity

    Bernardeau, Francis; Brax, Philippe, E-mail: francis.bernardeau@cea.fr, E-mail: philippe.brax@cea.fr [CEA, Institut de Physique Théorique, 91191 Gif-sur-Yvette Cédex (France)

    2011-06-01

    We consider the effect of modified gravity on the growth of large-scale structures at second order in perturbation theory. We show that modified gravity models changing the linear growth rate of fluctuations are also bound to change, although mildly, the mode coupling amplitude in the density and reduced velocity fields. We present explicit formulae which describe this effect. We then focus on models of modified gravity involving a scalar field coupled to matter, in particular chameleons and dilatons, where it is shown that there exists a transition scale around which the existence of an extra scalar degree of freedom induces significant changes in the coupling properties of the cosmic fields. We obtain the amplitude of this effect for realistic dilaton models at the tree-order level for the bispectrum, finding them to be comparable in amplitude to those obtained in the DGP and f(R) models.

  20. Maximum length scale in density based topology optimization

    Lazarov, Boyan Stefanov; Wang, Fengwen

    2017-01-01

    The focus of this work is on two new techniques for imposing maximum length scale in topology optimization. Restrictions on the maximum length scale provide designers with full control over the optimized structure and open possibilities to tailor the optimized design for broader range...... of manufacturing processes by fulfilling the associated technological constraints. One of the proposed methods is based on combination of several filters and builds on top of the classical density filtering which can be viewed as a low pass filter applied to the design parametrization. The main idea...

  1. Grey scale, the 'crispening effect', and perceptual linearization

    Belaïd, N.; Martens, J.B.

    1998-01-01

    One way of optimizing a display is to maximize the number of distinguishable grey levels, which in turn is equivalent to perceptually linearizing the display. Perceptual linearization implies that equal steps in grey value evoke equal steps in brightness sensation. The key to perceptual

  2. Density Functional Theory and Materials Modeling at Atomistic Length Scales

    Swapan K. Ghosh

    2002-04-01

    Full Text Available Abstract: We discuss the basic concepts of density functional theory (DFT as applied to materials modeling in the microscopic, mesoscopic and macroscopic length scales. The picture that emerges is that of a single unified framework for the study of both quantum and classical systems. While for quantum DFT, the central equation is a one-particle Schrodinger-like Kohn-Sham equation, the classical DFT consists of Boltzmann type distributions, both corresponding to a system of noninteracting particles in the field of a density-dependent effective potential, the exact functional form of which is unknown. One therefore approximates the exchange-correlation potential for quantum systems and the excess free energy density functional or the direct correlation functions for classical systems. Illustrative applications of quantum DFT to microscopic modeling of molecular interaction and that of classical DFT to a mesoscopic modeling of soft condensed matter systems are highlighted.

  3. Linearized image reconstruction method for ultrasound modulated electrical impedance tomography based on power density distribution

    Song, Xizi; Xu, Yanbin; Dong, Feng

    2017-01-01

    Electrical resistance tomography (ERT) is a promising measurement technique with important industrial and clinical applications. However, with limited effective measurements, it suffers from poor spatial resolution due to the ill-posedness of the inverse problem. Recently, there has been an increasing research interest in hybrid imaging techniques, utilizing couplings of physical modalities, because these techniques obtain much more effective measurement information and promise high resolution. Ultrasound modulated electrical impedance tomography (UMEIT) is one of the newly developed hybrid imaging techniques, which combines electric and acoustic modalities. A linearized image reconstruction method based on power density is proposed for UMEIT. The interior data, power density distribution, is adopted to reconstruct the conductivity distribution with the proposed image reconstruction method. At the same time, relating the power density change to the change in conductivity, the Jacobian matrix is employed to make the nonlinear problem into a linear one. The analytic formulation of this Jacobian matrix is derived and its effectiveness is also verified. In addition, different excitation patterns are tested and analyzed, and opposite excitation provides the best performance with the proposed method. Also, multiple power density distributions are combined to implement image reconstruction. Finally, image reconstruction is implemented with the linear back-projection (LBP) algorithm. Compared with ERT, with the proposed image reconstruction method, UMEIT can produce reconstructed images with higher quality and better quantitative evaluation results. (paper)

  4. Technique of Critical Current Density Measurement of Bulk Superconductor with Linear Extrapolation Method

    Adi, Wisnu Ari; Sukirman, Engkir; Winatapura, Didin S.

    2000-01-01

    Technique of critical current density measurement (Jc) of HTc bulk ceramic superconductor has been performed by using linear extrapolation with four-point probes method. The measurement of critical current density HTc bulk ceramic superconductor usually causes damage in contact resistance. In order to decrease this damage factor, we introduce extrapolation method. The extrapolating data show that the critical current density Jc for YBCO (123) and BSCCO (2212) at 77 K are 10,85(6) Amp.cm - 2 and 14,46(6) Amp.cm - 2, respectively. This technique is easier, simpler, and the use of the current flow is low, so it will not damage the contact resistance of the sample. We expect that the method can give a better solution for bulk superconductor application. Key words. : superconductor, critical temperature, and critical current density

  5. Small scale variability of snow density on Antarctic sea ice

    Wever, N.; Leonard, K. C.; Paul, S.; Jacobi, H. W.; Proksch, M.; Lehning, M.

    2016-12-01

    Snow on sea ice plays an important role in air-ice-sea interactions. For example, snow may smooth the ice surface when snow drift is occurring, while at the same time it may also generate roughness elements by interactions with the wind. Snow density is a key property in many processes, for example by influencing the thermal conductivity of the snow layer, radiative transfer inside the snow as well as the effects of aerodynamic forcing on the snowpack. We present data from an in-situ measurement campaign in the Weddell Sea during two subsequent cruises of RV Polarstern. By comparing snow density from snow pits and snow micro penetrometer (SMP) measurements, augmented by terrestrial laser scanning (TLS) on an area of 50x50 m2, highly resolved density profiles and surface topology were acquired at a horizontal resolution of approximately 30 cm. Average snow densities are about 280 kg/m3, but the analysis also reveals a high spatial variability in snow density on sea ice in both horizontal and vertical direction, ranging from roughly 170 to 360 kg/m3. This variability is expressed by coherent snow structures over several meters, which disappear over larger distances. A comparison with TLS data indicates that the spatial variability is related to deviations in surface topology. This suggests a strong influence from surface processes, for example wind, on the temporal development of density profiles. The fundamental relationship between density variations, surface roughness and changes therein as investigated in this study are interpreted with respect to larger-scale ice-movement and the ice mass balance.

  6. Density scaling on n  =  1 error field penetration in ohmically heated discharges in EAST

    Wang, Hui-Hui; Sun, You-Wen; Shi, Tong-Hui; Zang, Qing; Liu, Yue-Qiang; Yang, Xu; Gu, Shuai; He, Kai-Yang; Gu, Xiang; Qian, Jin-Ping; Shen, Biao; Luo, Zheng-Ping; Chu, Nan; Jia, Man-Ni; Sheng, Zhi-Cai; Liu, Hai-Qing; Gong, Xian-Zu; Wan, Bao-Nian; Contributors, EAST

    2018-05-01

    Density scaling of error field penetration in EAST is investigated with different n  =  1 magnetic perturbation coil configurations in ohmically heated discharges. The density scalings of error field penetration thresholds under two magnetic perturbation spectra are br\\propto n_e0.5 and br\\propto n_e0.6 , where b r is the error field and n e is the line averaged electron density. One difficulty in understanding the density scaling is that key parameters other than density in determining the field penetration process may also be changed when the plasma density changes. Therefore, they should be determined from experiments. The estimated theoretical analysis (br\\propto n_e0.54 in lower density region and br\\propto n_e0.40 in higher density region), using the density dependence of viscosity diffusion time, electron temperature and mode frequency measured from the experiments, is consistent with the observed scaling. One of the key points to reproduce the observed scaling in EAST is that the viscosity diffusion time estimated from energy confinement time is almost constant. It means that the plasma confinement lies in saturation ohmic confinement regime rather than the linear Neo-Alcator regime causing weak density dependence in the previous theoretical studies.

  7. Visualizing measurement for 3D smooth density distributions by means of linear programming

    Tayama, Norio; Yang, Xue-dong

    1994-01-01

    This paper is concerned with a theoretical possibility of a new visualizing measurement method based on an optimum 3D reconstruction from a few selected projections. A theory of optimum 3D reconstruction by a linear programming is discussed, utilizing a few projections for sampled 3D smooth-density-distribution model which satisfies the condition of the 3D sampling theorem. First by use of the sampling theorem, it is shown that we can set up simultaneous simple equations which corresponds to the case of the parallel beams. Then we solve the simultaneous simple equations by means of linear programming algorithm, and we can get an optimum 3D density distribution images with minimum error in the reconstruction. The results of computer simulation with the algorithm are presented. (author)

  8. An optimally weighted estimator of the linear power spectrum disentangling the growth of density perturbations across galaxy surveys

    Sorini, D.

    2017-01-01

    Measuring the clustering of galaxies from surveys allows us to estimate the power spectrum of matter density fluctuations, thus constraining cosmological models. This requires careful modelling of observational effects to avoid misinterpretation of data. In particular, signals coming from different distances encode information from different epochs. This is known as ''light-cone effect'' and is going to have a higher impact as upcoming galaxy surveys probe larger redshift ranges. Generalising the method by Feldman, Kaiser and Peacock (1994) [1], I define a minimum-variance estimator of the linear power spectrum at a fixed time, properly taking into account the light-cone effect. An analytic expression for the estimator is provided, and that is consistent with the findings of previous works in the literature. I test the method within the context of the Halofit model, assuming Planck 2014 cosmological parameters [2]. I show that the estimator presented recovers the fiducial linear power spectrum at present time within 5% accuracy up to k ∼ 0.80 h Mpc −1 and within 10% up to k ∼ 0.94 h Mpc −1 , well into the non-linear regime of the growth of density perturbations. As such, the method could be useful in the analysis of the data from future large-scale surveys, like Euclid.

  9. Radiometric determinations of linear mass, resin levels and density of composite materials

    Boutaine, J.L.; Pintena, J.; Tanguy, J.C.

    1978-01-01

    A description is given of the principle, characteristics and performances of a gamma back-scattering gauge developed in cooperation between the CEA and SNPE. This instrument allows for on-line inspection of the linear mass and resin level of strips of composite materials whilst being produced. The industrial application involved boron, carbon and 'Kevlar' fibres. The performance of beta and gamma transmission gauges are also given for inspecting the density of panels and dense composite materials [fr

  10. Practical high-density shielding materials for medical linear accelerator rooms

    Barish, R.J.

    1990-01-01

    High-energy linear accelerators are replacing lower energy units in radiation therapy centers. Radiation protection requirements necessitate expensive reconstruction of existing treatment rooms to accommodate these new machines. We describe two shielding materials: one made by embedding small pieces of scrap steel in cement, and the other made with cast iron in cement. Both materials produce high-density barriers at low cost using standard construction methods

  11. PERFORMANCE OPTIMIZATION OF LINEAR INDUCTION MOTOR BY EDDY CURRENT AND FLUX DENSITY DISTRIBUTION ANALYSIS

    M. S. MANNA

    2011-12-01

    Full Text Available The development of electromagnetic devices as machines, transformers, heating devices confronts the engineers with several problems. For the design of an optimized geometry and the prediction of the operational behaviour an accurate knowledge of the dependencies of the field quantities inside the magnetic circuits is necessary. This paper provides the eddy current and core flux density distribution analysis in linear induction motor. Magnetic flux in the air gap of the Linear Induction Motor (LIM is reduced to various losses such as end effects, fringes, effect, skin effects etc. The finite element based software package COMSOL Multiphysics Inc. USA is used to get the reliable and accurate computational results for optimization the performance of Linear Induction Motor (LIM. The geometrical characteristics of LIM are varied to find the optimal point of thrust and minimum flux leakage during static and dynamic conditions.

  12. Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method.

    Graf, Daniel; Beuerle, Matthias; Schurkus, Henry F; Luenser, Arne; Savasci, Gökcen; Ochsenfeld, Christian

    2018-05-08

    An efficient algorithm for calculating the random phase approximation (RPA) correlation energy is presented that is as accurate as the canonical molecular orbital resolution-of-the-identity RPA (RI-RPA) with the important advantage of an effective linear-scaling behavior (instead of quartic) for large systems due to a formulation in the local atomic orbital space. The high accuracy is achieved by utilizing optimized minimax integration schemes and the local Coulomb metric attenuated by the complementary error function for the RI approximation. The memory bottleneck of former atomic orbital (AO)-RI-RPA implementations ( Schurkus, H. F.; Ochsenfeld, C. J. Chem. Phys. 2016 , 144 , 031101 and Luenser, A.; Schurkus, H. F.; Ochsenfeld, C. J. Chem. Theory Comput. 2017 , 13 , 1647 - 1655 ) is addressed by precontraction of the large 3-center integral matrix with the Cholesky factors of the ground state density reducing the memory requirements of that matrix by a factor of [Formula: see text]. Furthermore, we present a parallel implementation of our method, which not only leads to faster RPA correlation energy calculations but also to a scalable decrease in memory requirements, opening the door for investigations of large molecules even on small- to medium-sized computing clusters. Although it is known that AO methods are highly efficient for extended systems, where sparsity allows for reaching the linear-scaling regime, we show that our work also extends the applicability when considering highly delocalized systems for which no linear scaling can be achieved. As an example, the interlayer distance of two covalent organic framework pore fragments (comprising 384 atoms in total) is analyzed.

  13. Effects of thermal inflation on small scale density perturbations

    Hong, Sungwook E. [School of Physics, Korea Institute for Advanced Study, 85 Hoegiro, Seoul 130-722 (Korea, Republic of); Lee, Hyung-Joo; Lee, Young Jae; Stewart, Ewan D. [Department of Physics, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 305-338 (Korea, Republic of); Zoe, Heeseung, E-mail: swhong@kias.re.kr, E-mail: ohsk111@kaist.ac.kr, E-mail: noasac@kaist.ac.kr, E-mail: jcap@profstewart.org, E-mail: heezoe@dgist.ac.kr [School of Basic Science, Daegu Gyeongbuk Institute of Science and Technology (DGIST), 333 Techno jungang-daero, Daegu 711-873 (Korea, Republic of)

    2015-06-01

    In cosmological scenarios with thermal inflation, extra eras of moduli matter domination, thermal inflation and flaton matter domination exist between primordial inflation and the radiation domination of Big Bang nucleosynthesis. During these eras, cosmological perturbations on small scales can enter and re-exit the horizon, modifying the power spectrum on those scales. The largest modified scale, k{sub b}, touches the horizon size when the expansion changes from deflation to inflation at the transition from moduli domination to thermal inflation. We analytically calculate the evolution of perturbations from moduli domination through thermal inflation and evaluate the curvature perturbation on the constant radiation density hypersurface at the end of thermal inflation to determine the late time curvature perturbation. Our resulting transfer function suppresses the power spectrum by a factor 0∼ 5 at k >> k{sub b}, with k{sub b} corresponding to anywhere from megaparsec to subparsec scales depending on the parameters of thermal inflation. Thus, thermal inflation might be constrained or detected by small scale observations such as CMB distortions or 21cm hydrogen line observations.

  14. Giant monopole transition densities within the local scale ATDHF approach

    Dimitrova, S.S.; Petkov, I.Zh.; Stoitsov, M.V.

    1986-01-01

    Transition densities for 12 C, 16 O, 28 Si, 32 S, 40 Ca, 48 Ca, 56 Ni, 90 Zr, 208 Pb even-even nuclei corresponding to nuclear glant monopole resonances obtained within a local-scale adiabatic time-dependent Hartree-Fook approach in terms of effective Skyrme-type forces SkM and S3. The approach, the particular form and all necessary coefficients of these transition densities are reported. They are of a simple analytical form and may be directly used for example in analyses of particle inelastic scattering on nuclei by distorted wave method and a such a way allowing a test of the theoretical interpretation of giant monopole resonances

  15. Theory-based transport simulation of tokamaks: density scaling

    Ghanem, E.S.; Kinsey, J.; Singer, C.; Bateman, G.

    1992-01-01

    There has been a sizeable amount of work in the past few years using theoretically based flux-surface-average transport models to simulate various types of experimental tokamak data. Here we report two such studies, concentrating on the response of the plasma to variation of the line averaged electron density. The first study reported here uses a transport model described by Ghanem et al. to examine the response of global energy confinement time in ohmically heated discharges. The second study reported here uses a closely related and more recent transport model described by Bateman to examine the response of temperature profiles to changes in line-average density in neutral-beam-heated discharges. Work on developing a common theoretical model for these and other scaling experiments is in progress. (author) 5 refs., 2 figs

  16. Nutrient density score of typical Indonesian foods and dietary formulation using linear programming.

    Jati, Ignasius Radix A P; Vadivel, Vellingiri; Nöhr, Donatus; Biesalski, Hans Konrad

    2012-12-01

    The present research aimed to analyse the nutrient density (ND), nutrient adequacy score (NAS) and energy density (ED) of Indonesian foods and to formulate a balanced diet using linear programming. Data on typical Indonesian diets were obtained from the Indonesian Socio-Economic Survey 2008. ND was investigated for 122 Indonesian foods. NAS was calculated for single nutrients such as Fe, Zn and vitamin A. Correlation analysis was performed between ND and ED, as well as between monthly expenditure class and food consumption pattern in Indonesia. Linear programming calculations were performed using the software POM-QM for Windows version 3. Republic of Indonesia, 2008. Public households (n 68 800). Vegetables had the highest ND of the food groups, followed by animal-based foods, fruits and staple foods. Based on NAS, the top ten food items for each food group were identified. Most of the staple foods had high ED and contributed towards daily energy fulfillment, followed by animal-based foods, vegetables and fruits. Commodities with high ND tended to have low ED. Linear programming could be used to formulate a balanced diet. In contrast to staple foods, purchases of fruit, vegetables and animal-based foods increased with the rise of monthly expenditure. People should select food items based on ND and NAS to alleviate micronutrient deficiencies in Indonesia. Dietary formulation calculated using linear programming to achieve RDA levels for micronutrients could be recommended for different age groups of the Indonesian population.

  17. Scaling linear colliders to 5 TeV and above

    Wilson, P.B.

    1997-04-01

    Detailed designs exist at present for linear colliders in the 0.5-1.0 TeV center-of-mass energy range. For linear colliders driven by discrete rf sources (klystrons), the rf operating frequencies range from 1.3 GHz to 14 GHz, and the unloaded accelerating gradients from 21 MV/m to 100 MV/m. Except for the collider design at 1.3 GHz (TESLA) which uses superconducting accelerating structures, the accelerating gradients vary roughly linearly with the rf frequency. This correlation between gradient and frequency follows from the necessity to keep the ac open-quotes wall plugclose quotes power within reasonable bounds. For linear colliders at energies of 5 TeV and above, even higher accelerating gradients and rf operating frequencies will be required if both the total machine length and ac power are to be kept within reasonable limits. An rf system for a 5 TeV collider operating at 34 GHz is outlined, and it is shown that there are reasonable candidates for microwave tube sources which, together with rf pulse compression, are capable of supplying the required rf power. Some possibilities for a 15 TeV collider at 91 GHz are briefly discussed

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

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

    2015-01-01

    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

  19. An {Mathematical expression} iteration bound primal-dual cone affine scaling algorithm for linear programmingiteration bound primal-dual cone affine scaling algorithm for linear programming

    J.F. Sturm; J. Zhang (Shuzhong)

    1996-01-01

    textabstractIn this paper we introduce a primal-dual affine scaling method. The method uses a search-direction obtained by minimizing the duality gap over a linearly transformed conic section. This direction neither coincides with known primal-dual affine scaling directions (Jansen et al., 1993;

  20. The spin polarized linear response from density functional theory: Theory and application to atoms

    Fias, Stijn, E-mail: sfias@vub.ac.be; Boisdenghien, Zino; De Proft, Frank; Geerlings, Paul [General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels – VUB), Pleinlaan 2, 1050 Brussels (Belgium)

    2014-11-14

    Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N{sub s}] and [N{sub α}, N{sub β}] representations. The mathematical relations between the spin polarized linear response functions in both representations are examined and an analytical expression for the spin polarized linear response functions in the [N{sub α}, N{sub β}] representation is derived. The spin polarized linear response functions were calculated for all atoms up to and including argon. To simplify the plotting of our results, we integrated χ(r, r′) to a quantity χ(r, r{sup ′}), circumventing the θ and ϕ dependence. This allows us to plot and to investigate the periodicity throughout the first three rows in the periodic table within the two different representations. For the first time, χ{sub αβ}(r, r{sup ′}), χ{sub βα}(r, r{sup ′}), and χ{sub SS}(r, r{sup ′}) plots have been calculated and discussed. By integration of the spin polarized linear response functions, different components to the polarisability, α{sub αα}, α{sub αβ}, α{sub βα}, and α{sub ββ} have been calculated.

  1. On the non-linear scale of cosmological perturbation theory

    Blas, Diego; Konstandin, Thomas

    2013-01-01

    We discuss the convergence of cosmological perturbation theory. We prove that the polynomial enhancement of the non-linear corrections expected from the effects of soft modes is absent in equal-time correlators like the power or bispectrum. We first show this at leading order by resumming the most important corrections of soft modes to an arbitrary skeleton of hard fluctuations. We derive the same result in the eikonal approximation, which also allows us to show the absence of enhancement at any order. We complement the proof by an explicit calculation of the power spectrum at two-loop order, and by further numerical checks at higher orders. Using these insights, we argue that the modification of the power spectrum from soft modes corresponds at most to logarithmic corrections. Finally, we discuss the asymptotic behavior in the large and small momentum regimes and identify the expansion parameter pertinent to non-linear corrections.

  2. On the non-linear scale of cosmological perturbation theory

    Blas, Diego; Garny, Mathias; Konstandin, Thomas

    2013-04-01

    We discuss the convergence of cosmological perturbation theory. We prove that the polynomial enhancement of the non-linear corrections expected from the effects of soft modes is absent in equal-time correlators like the power or bispectrum. We first show this at leading order by resumming the most important corrections of soft modes to an arbitrary skeleton of hard fluctuations. We derive the same result in the eikonal approximation, which also allows us to show the absence of enhancement at any order. We complement the proof by an explicit calculation of the power spectrum at two-loop order, and by further numerical checks at higher orders. Using these insights, we argue that the modification of the power spectrum from soft modes corresponds at most to logarithmic corrections. Finally, we discuss the asymptotic behavior in the large and small momentum regimes and identify the expansion parameter pertinent to non-linear corrections.

  3. On the non-linear scale of cosmological perturbation theory

    Blas, Diego [European Organization for Nuclear Research (CERN), Geneva (Switzerland); Garny, Mathias; Konstandin, Thomas [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2013-04-15

    We discuss the convergence of cosmological perturbation theory. We prove that the polynomial enhancement of the non-linear corrections expected from the effects of soft modes is absent in equal-time correlators like the power or bispectrum. We first show this at leading order by resumming the most important corrections of soft modes to an arbitrary skeleton of hard fluctuations. We derive the same result in the eikonal approximation, which also allows us to show the absence of enhancement at any order. We complement the proof by an explicit calculation of the power spectrum at two-loop order, and by further numerical checks at higher orders. Using these insights, we argue that the modification of the power spectrum from soft modes corresponds at most to logarithmic corrections. Finally, we discuss the asymptotic behavior in the large and small momentum regimes and identify the expansion parameter pertinent to non-linear corrections.

  4. On Numerical Stability in Large Scale Linear Algebraic Computations

    Strakoš, Zdeněk; Liesen, J.

    2005-01-01

    Roč. 85, č. 5 (2005), s. 307-325 ISSN 0044-2267 R&D Projects: GA AV ČR 1ET400300415 Institutional research plan: CEZ:AV0Z10300504 Keywords : linear algebraic systems * eigenvalue problems * convergence * numerical stability * backward error * accuracy * Lanczos method * conjugate gradient method * GMRES method Subject RIV: BA - General Mathematics Impact factor: 0.351, year: 2005

  5. Scale-dependent three-dimensional charged black holes in linear and non-linear electrodynamics

    Rincon, Angel; Koch, Benjamin [Pontificia Universidad Catolica de Chile, Instituto de Fisica, Santiago (Chile); Contreras, Ernesto; Bargueno, Pedro; Hernandez-Arboleda, Alejandro [Universidad de los Andes, Departamento de Fisica, Bogota, Distrito Capital (Colombia); Panotopoulos, Grigorios [Universidade de Lisboa, CENTRA, Instituto Superior Tecnico, Lisboa (Portugal)

    2017-07-15

    In the present work we study the scale dependence at the level of the effective action of charged black holes in Einstein-Maxwell as well as in Einstein-power-Maxwell theories in (2 + 1)-dimensional spacetimes without a cosmological constant. We allow for scale dependence of the gravitational and electromagnetic couplings, and we solve the corresponding generalized field equations imposing the null energy condition. Certain properties, such as horizon structure and thermodynamics, are discussed in detail. (orig.)

  6. Decentralised stabilising controllers for a class of large-scale linear ...

    subsystems resulting from a new aggregation-decomposition technique. The method has been illustrated through a numerical example of a large-scale linear system consisting of three subsystems each of the fourth order. Keywords. Decentralised stabilisation; large-scale linear systems; optimal feedback control; algebraic ...

  7. Density scaling of phantom materials for a 3D dose verification system.

    Tani, Kensuke; Fujita, Yukio; Wakita, Akihisa; Miyasaka, Ryohei; Uehara, Ryuzo; Kodama, Takumi; Suzuki, Yuya; Aikawa, Ako; Mizuno, Norifumi; Kawamori, Jiro; Saitoh, Hidetoshi

    2018-05-21

    In this study, the optimum density scaling factors of phantom materials for a commercially available three-dimensional (3D) dose verification system (Delta4) were investigated in order to improve the accuracy of the calculated dose distributions in the phantom materials. At field sizes of 10 × 10 and 5 × 5 cm 2 with the same geometry, tissue-phantom ratios (TPRs) in water, polymethyl methacrylate (PMMA), and Plastic Water Diagnostic Therapy (PWDT) were measured, and TPRs in various density scaling factors of water were calculated by Monte Carlo simulation, Adaptive Convolve (AdC, Pinnacle 3 ), Collapsed Cone Convolution (CCC, RayStation), and AcurosXB (AXB, Eclipse). Effective linear attenuation coefficients (μ eff ) were obtained from the TPRs. The ratios of μ eff in phantom and water ((μ eff ) pl,water ) were compared between the measurements and calculations. For each phantom material, the density scaling factor proposed in this study (DSF) was set to be the value providing a match between the calculated and measured (μ eff ) pl,water . The optimum density scaling factor was verified through the comparison of the dose distributions measured by Delta4 and calculated with three different density scaling factors: the nominal physical density (PD), nominal relative electron density (ED), and DSF. Three plans were used for the verifications: a static field of 10 × 10 cm 2 and two intensity modulated radiation therapy (IMRT) treatment plans. DSF were determined to be 1.13 for PMMA and 0.98 for PWDT. DSF for PMMA showed good agreement for AdC and CCC with 6 MV x ray, and AdC for 10 MV x ray. DSF for PWDT showed good agreement regardless of the dose calculation algorithms and x-ray energy. DSF can be considered one of the references for the density scaling factor of Delta4 phantom materials and may help improve the accuracy of the IMRT dose verification using Delta4. © 2018 The Authors. Journal of Applied Clinical Medical Physics published by Wiley

  8. The Scaling LInear Macroweather model (SLIM): using scaling to forecast global scale macroweather from months to decades

    Lovejoy, S.; del Rio Amador, L.; Hébert, R.

    2015-03-01

    At scales of ≈ 10 days (the lifetime of planetary scale structures), there is a drastic transition from high frequency weather to low frequency macroweather. This scale is close to the predictability limits of deterministic atmospheric models; so that in GCM macroweather forecasts, the weather is a high frequency noise. But neither the GCM noise nor the GCM climate is fully realistic. In this paper we show how simple stochastic models can be developped that use empirical data to force the statistics and climate to be realistic so that even a two parameter model can outperform GCM's for annual global temperature forecasts. The key is to exploit the scaling of the dynamics and the enormous stochastic memories that it implies. Since macroweather intermittency is low, we propose using the simplest model based on fractional Gaussian noise (fGn): the Scaling LInear Macroweather model (SLIM). SLIM is based on a stochastic ordinary differential equations, differing from usual linear stochastic models (such as the Linear Inverse Modelling, LIM) in that it is of fractional rather than integer order. Whereas LIM implicitly assumes there is no low frequency memory, SLIM has a huge memory that can be exploited. Although the basic mathematical forecast problem for fGn has been solved, we approach the problem in an original manner notably using the method of innovations to obtain simpler results on forecast skill and on the size of the effective system memory. A key to successful forecasts of natural macroweather variability is to first remove the low frequency anthropogenic component. A previous attempt to use fGn for forecasts had poor results because this was not done. We validate our theory using hindcasts of global and Northern Hemisphere temperatures at monthly and annual resolutions. Several nondimensional measures of forecast skill - with no adjustable parameters - show excellent agreement with hindcasts and these show some skill even at decadal scales. We also compare

  9. Non-linear variability in geophysics scaling and fractals

    Lovejoy, S

    1991-01-01

    consequences of broken symmetry -here parity-is studied. In this model, turbulence is dominated by a hierarchy of helical (corkscrew) structures. The authors stress the unique features of such pseudo-scalar cascades as well as the extreme nature of the resulting (intermittent) fluctuations. Intermittent turbulent cascades was also the theme of a paper by us in which we show that universality classes exist for continuous cascades (in which an infinite number of cascade steps occur over a finite range of scales). This result is the multiplicative analogue of the familiar central limit theorem for the addition of random variables. Finally, an interesting paper by Pasmanter investigates the scaling associated with anomolous diffusion in a chaotic tidal basin model involving a small number of degrees of freedom. Although the statistical literature is replete with techniques for dealing with those random processes characterized by both exponentially decaying (non-scaling) autocorrelations and exponentially decaying...

  10. Electron beam cross-linking of natural rubber/linear-low density polyethylene blends

    Ahmad, A.; Mohd, D. H.; Abdullah, I.

    2005-01-01

    Effects of electron beam irradiation on the mechanical properties and morphological structure of natural rubber/linear-low density polyethylene blend was investigated The natural rubber/linear-low density polyethylene blend was prepared by melt blending in a Haake internal mixer at 140 d ig C , rotor speed of 50 rpm, and in 15 min Liquid natural rubber was incorporated into the blend as a compatibilizer Samples in the form of 1 mm sheets were exposed to 50-300 kGy of electron beam irradiation and analyzed for swelling index and gel content, tensile strength, and surface morphology. The result Indicated that gel content and mechanical properties of the samples increased with radiation dosage. The honey-comb structure of the surface morphology in low dosage irradiated samples slowly transformed into a continuous matrix on increasing radiation dose The variation of mechanical and physical properties was due to Increase in cross-linking density in the rubber and plastic phases and rubber-plastic Interaction on irradiation

  11. Non-linear density-dependent effects of an intertidal ecosystem engineer.

    Harley, Christopher D G; O'Riley, Jaclyn L

    2011-06-01

    Ecosystem engineering is an important process in a variety of ecosystems. However, the relationship between engineer density and engineering impact remains poorly understood. We used experiments and a mathematical model to examine the role of engineer density in a rocky intertidal community in northern California. In this system, the whelk Nucella ostrina preys on barnacles (Balanus glandula and Chthamalus dalli), leaving empty barnacle tests as a resource (favorable microhabitat) for other species. Field experiments demonstrated that N. ostrina predation increased the availability of empty tests of both barnacle species, reduced the density of the competitively dominant B. glandula, and indirectly increased the density of the competitively inferior C. dalli. Empty barnacle tests altered microhabitat humidity, but not temperature, and presumably provided a refuge from wave action. The herbivorous snail Littorina plena was positively associated with empty test availability in both observational comparisons and experimental manipulations of empty test availability, and L. plena density was elevated in areas with foraging N. ostrina. To explore the effects of variation in N. ostrina predation, we constructed a demographic matrix model for barnacles in which we varied predation intensity. The model predicted that number of available empty tests increases with predation intensity to a point, but declines when predation pressure was strong enough to severely reduce adult barnacle densities. The modeled number of available empty tests therefore peaked at an intermediate level of N. ostrina predation. Non-linear relationships between engineer density and engineer impact may be a generally important attribute of systems in which engineers influence the population dynamics of the species that they manipulate.

  12. The linearly scaling 3D fragment method for large scale electronic structure calculations

    Zhao Zhengji [National Energy Research Scientific Computing Center (NERSC) (United States); Meza, Juan; Shan Hongzhang; Strohmaier, Erich; Bailey, David; Wang Linwang [Computational Research Division, Lawrence Berkeley National Laboratory (United States); Lee, Byounghak, E-mail: ZZhao@lbl.go [Physics Department, Texas State University (United States)

    2009-07-01

    The linearly scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method for large-scale nano material simulations. It is a divide-and-conquer approach with a novel patching scheme that effectively cancels out the artificial boundary effects, which exist in all divide-and-conquer schemes. This method has made ab initio simulations of thousand-atom nanosystems feasible in a couple of hours, while retaining essentially the same accuracy as the direct calculation methods. The LS3DF method won the 2008 ACM Gordon Bell Prize for algorithm innovation. Our code has reached 442 Tflop/s running on 147,456 processors on the Cray XT5 (Jaguar) at OLCF, and has been run on 163,840 processors on the Blue Gene/P (Intrepid) at ALCF, and has been applied to a system containing 36,000 atoms. In this paper, we will present the recent parallel performance results of this code, and will apply the method to asymmetric CdSe/CdS core/shell nanorods, which have potential applications in electronic devices and solar cells.

  13. High-resolution mapping of linear antibody epitopes using ultrahigh-density peptide microarrays

    Buus, Søren; Rockberg, Johan; Forsström, Björn

    2012-01-01

    Antibodies empower numerous important scientific, clinical, diagnostic, and industrial applications. Ideally, the epitope(s) targeted by an antibody should be identified and characterized, thereby establishing antibody reactivity, highlighting possible cross-reactivities, and perhaps even warning...... against unwanted (e.g. autoimmune) reactivities. Antibodies target proteins as either conformational or linear epitopes. The latter are typically probed with peptides, but the cost of peptide screening programs tends to prohibit comprehensive specificity analysis. To perform high-throughput, high......-resolution mapping of linear antibody epitopes, we have used ultrahigh-density peptide microarrays generating several hundred thousand different peptides per array. Using exhaustive length and substitution analysis, we have successfully examined the specificity of a panel of polyclonal antibodies raised against...

  14. Non-linear scaling of a musculoskeletal model of the lower limb using statistical shape models.

    Nolte, Daniel; Tsang, Chui Kit; Zhang, Kai Yu; Ding, Ziyun; Kedgley, Angela E; Bull, Anthony M J

    2016-10-03

    Accurate muscle geometry for musculoskeletal models is important to enable accurate subject-specific simulations. Commonly, linear scaling is used to obtain individualised muscle geometry. More advanced methods include non-linear scaling using segmented bone surfaces and manual or semi-automatic digitisation of muscle paths from medical images. In this study, a new scaling method combining non-linear scaling with reconstructions of bone surfaces using statistical shape modelling is presented. Statistical Shape Models (SSMs) of femur and tibia/fibula were used to reconstruct bone surfaces of nine subjects. Reference models were created by morphing manually digitised muscle paths to mean shapes of the SSMs using non-linear transformations and inter-subject variability was calculated. Subject-specific models of muscle attachment and via points were created from three reference models. The accuracy was evaluated by calculating the differences between the scaled and manually digitised models. The points defining the muscle paths showed large inter-subject variability at the thigh and shank - up to 26mm; this was found to limit the accuracy of all studied scaling methods. Errors for the subject-specific muscle point reconstructions of the thigh could be decreased by 9% to 20% by using the non-linear scaling compared to a typical linear scaling method. We conclude that the proposed non-linear scaling method is more accurate than linear scaling methods. Thus, when combined with the ability to reconstruct bone surfaces from incomplete or scattered geometry data using statistical shape models our proposed method is an alternative to linear scaling methods. Copyright © 2016 The Author. Published by Elsevier Ltd.. All rights reserved.

  15. Quantum density fluctuations in liquid neon from linearized path-integral calculations

    Poulsen, Jens Aage; Scheers, Johan; Nyman, Gunnar; Rossky, Peter J.

    2007-01-01

    The Feynman-Kleinert linearized path-integral [J. A. Poulsen et al., J. Chem. Phys. 119, 12179 (2003)] representation of quantum correlation functions is applied to compute the spectrum of density fluctuations for liquid neon at T=27.6 K, p=1.4 bar, and Q vector 1.55 Aa -1 . The calculated spectrum as well as the kinetic energy of the liquid are in excellent agreement with the experiment of Cunsolo et al. [Phys. Rev. B 67, 024507 (2003)

  16. Sequential double excitations from linear-response time-dependent density functional theory

    Mosquera, Martín A.; Ratner, Mark A.; Schatz, George C., E-mail: g-schatz@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chen, Lin X. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)

    2016-05-28

    Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.

  17. On the link between column density distribution and density scaling relation in star formation regions

    Veltchev, Todor; Donkov, Sava; Stanchev, Orlin

    2017-07-01

    We present a method to derive the density scaling relation ∝ L^{-α} in regions of star formation or in their turbulent vicinities from straightforward binning of the column-density distribution (N-pdf). The outcome of the method is studied for three types of N-pdf: power law (7/5≤α≤5/3), lognormal (0.7≲α≲1.4) and combination of lognormals. In the last case, the method of Stanchev et al. (2015) was also applied for comparison and a very weak (or close to zero) correlation was found. We conclude that the considered `binning approach' reflects rather the local morphology of the N-pdf with no reference to the physical conditions in a considered region. The rough consistency of the derived slopes with the widely adopted Larson's (1981) value α˜1.1 is suggested to support claims that the density-size relation in molecular clouds is indeed an artifact of the observed N-pdf.

  18. Collective behaviour of linear perturbation waves observed through the energy density spectrum

    Scarsoglio, S [Department of Water Engineering, Politecnico di Torino (Italy); De Santi, F; Tordella, D, E-mail: stefania.scarsoglio@polito.it [Department of Aeronautics and Space Engineering, Politecnico di Torino (Italy)

    2011-12-22

    We consider the collective behaviour of small three-dimensional transient perturbations in sheared flows. In particular, we observe their varied life history through the temporal evolution of the amplification factor. The spectrum of wave vectors considered fills the range from the size of the external flow scale to the size of the very short dissipative waves. We observe that the amplification factor distribution is scale-invariant. In the condition we analyze, the system is subject to all the physical processes included in the linearized Navier-Stokes equations. With the exception of the nonlinear interaction, these features are the same as those characterizing the turbulent state. The linearized perturbative system offers a great variety of different transient behaviours associated to the parameter combination present in the initial conditions. For the energy spectrum computed by freezing each wave at the instant where its asymptotic condition is met, we ask whether this system is able to show a power-law scaling analogous to the Kolmogorov argument. At the moment, for at least two typical shear flows, the bluff-body wake and the plane Poiseuille flow, the answer is yes.

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

    Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

    2017-05-09

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

  20. Density-temperature scaling of the fragility in a model glass-former

    Schrøder, Thomas; Sengupta, Shiladitya; Sastry, Srikanth

    2013-01-01

    . Such a scaling, referred to as density-temperature (DT) scaling, is exact for liquids with inverse power law (IPL) interactions but has also been found to be approximately valid in many non-IPL liquids. We have analyzed the consequences of DT scaling on the density dependence of the fragility in a model glass......Dynamical quantities e.g. diffusivity and relaxation time for some glass-formers may depend on density and temperature through a specific combination, rather than independently, allowing the representation of data over ranges of density and temperature as a function of a single scaling variable......-former. We find the density dependence of kinetic fragility to be weak, and show that it can be understood in terms of DT scaling and deviations of DT scaling at low densities. We also show that the Adam-Gibbs relation exhibits DT scaling and the scaling exponent computed from the density dependence...

  1. Wavelet-based linear-response time-dependent density-functional theory

    Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.; Philouze, Christian; Balakirev, Maxim Y.

    2012-06-01

    Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.

  2. Non-linear behaviour of power density and exposure time of argon laser on ocular tissues

    El-Sayed, E M; Talaat, M S; Salem, E F [Physics Department, Faculty of Science, Ain Shams University, Cairo (Egypt)

    1997-12-31

    In ophthalmology, the thermal effect of argon laser is the most widely used category of laser- tissue interaction. The rise in tissue temperature has to exceed a threshold value for photo coagulation of retinal blood vessels. This value mainly depends on the laser. The most suitable argon laser power P and exposure time (t) which would be more effective for thermal and electrical behaviour of chicken eye was studied. This was achieved by measuring the variations in ocular temperature in electroretinogram (ERG) records under the effect of argon experiment, while power density (P) and exposure time (t) were varied in four different ways for each dose (pt). Results indicated that for the same laser dose, the temperature distribution of the eye, using low power density and high exposure time was higher than that high power density and low exposure time, indicating non-linearity of the laser dose. This finding was confirmed by ERG records which showed similar variations in b-wave latency, amplitude and duration, for the laser exposure conditions. This indicates variations in retinal function due to laser-dependent temperature variations. 5 figs., 3 tabs.

  3. Gram-scale fractionation of nanodiamonds by density gradient ultracentrifugation

    Peng, Wei

    2013-01-01

    Size is a defining characteristic of nanoparticles; it influences their optical and electronic properties as well as their interactions with molecules and macromolecules. Producing nanoparticles with narrow size distributions remains one of the main challenges to their utilization. At this time, the number of practical approaches to optimize the size distribution of nanoparticles in many interesting materials systems, including diamond nanocrystals, remains limited. Diamond nanocrystals synthesized by detonation protocols-so-called detonation nanodiamonds (DNDs)-are promising systems for drug delivery, photonics, and composites. DNDs are composed of primary particles with diameters mainly <10 nm and their aggregates (ca. 10-500 nm). Here, we introduce a large-scale approach to rate-zonal density gradient ultracentrifugation to obtain monodispersed fractions of nanoparticles in high yields. We use this method to fractionate a highly concentrated and stable aqueous solution of DNDs and to investigate the size distribution of various fractions by dynamic light scattering, analytical ultracentrifugation, transmission electron microscopy and powder X-ray diffraction. This fractionation method enabled us to separate gram-scale amounts of DNDs into several size ranges within a relatively short period of time. In addition, the high product yields obtained for each fraction allowed us to apply the fractionation method iteratively to a particular size range of particles and to collect various fractions of highly monodispersed primary particles. Our method paves the way for in-depth studies of the physical and optical properties, growth, and aggregation mechanism of DNDs. Applications requiring DNDs with specific particle or aggregate sizes are now within reach. © 2013 The Royal Society of Chemistry.

  4. Ground states of linear rotor chains via the density matrix renormalization group

    Iouchtchenko, Dmitri; Roy, Pierre-Nicholas

    2018-04-01

    In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.

  5. Electronic response and longitudinal phonons of a charge-density-wave distorted linear chain

    Giuliani, G.

    1978-01-01

    The longitudinal-phonon spectrum of an incommensurate charge-density-wave distorted linear chain at T = 0 K are calculated. This is done by direct numerical evaluation of the full static-electronic-response matrix. The electronic band structure assumed for this purpose is that of a mean-field theory 1-D Peierls insulator. The present results show how, within this simplified, but self-consistent picture, the phase and amplitude modes connect to, and interact with, the ordinary longitudinal-phonon branch. Effects due to our inclusion of (0,2ksub(F)) scattering along with the usual (-2ksub(F), 2ksub(F)) are also pointed out. An alternative approximate expression for the 1-D electronic-response matrix is also given. (author)

  6. Mechanical and morphological study of linear low density polyethylene (LLDPE)/cyperus odoratus (CY) biocomposites

    Faris, N. A.; Noriman, N. Z.; Haron, Adli; Sam, S. T.; Hamzah, R.; Shayfull, Z.; Ghazali, M. F.

    2017-09-01

    The potential of Cyperus Odoratus (CY) as a filler was studied. The CY, in a powder form, was mixed with Linear Low Density Polyethylene (LLDPE), prior to being fed into a twin screw extruder and subsequently into an injection moulding machine to produce LLDPY/CY biocomposites. The Scanning Electron Microscope (SEM) was utilized and tensile tests were performed on the test specimens to characterize the structure and properties of the composites. The integration of CY powder and LLDPE resulted in an increment of the modulus of elasticity, but a reduction in tensile strength and elongation at break. The morphology characterization of these composites, determined through the SEM, showed poor interfacial adhesion between the filler and the thermoplastic LLDPE matrix.

  7. Characterization of injected linear low density polyethylene (LLDPE) irradiated by gamma-ray

    Oliveira, Ana C.F.; Parra, Duclerc F.; Ferreto, Helio F.R.; Lugao, Ademar B.

    2013-01-01

    The aim of this paper is to investigate of gamma irradiation effects on linear low density polyethylene (LLDPE) injected. Polymers processed by gamma radiation have new physical-chemical and mechanical properties. The ionizing radiation promotes chain scission and creates free radicals which can recombine, providing their annihilation, for crosslinking or branching. The polymer was irradiated with a source of 60 Co at doses of 5, 10, 20, 50 or 100 kGy at about 5 kGy s -1 rate, at room temperature. The changes in molecular structure of LLDPE were evaluated using melt flow index, gel fraction, differential scanning calorimetry (DSC), fourier transform infrared spectroscopy (FT-IR) and thermogravimetry analysis (TG). The results showed that the properties depend on dose irradiation. (author)

  8. Tapanuli Organoclay Addition Into Linear Low Density Polyethylene-Pineapple Fiber Composites

    Adawiyah, Robiatul; Juwono, Ariadne L.; Roseno, Seto

    2010-01-01

    Linear low density polyethylene-Tapanuli organoclay-pineapple fiber composites were succesfully synthesized by a melt intercalation method. The clay was modified as an organoclay by a cation exchange reaction using hexadecyl trimethyl ammonium bromide (HDTMABr) surfactant. The X-ray diffraction results of the organoclay exhibited a higher basal spacing of 1.87 nm compared to the unmodified clay of 1.46 nm. The composite tensile strength was enhanced up to 46.4% with the 1 wt% organoclay addition. Both tensile and flexural moduli increased up to 150.6% and 43% with the 3 wt% organoclay addition to the composites. However, the flexural strength of the composites was not improved with the organoclay addition. The addition of organoclay has also decreased the heat deflection temperature of the composites.

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

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

    2014-03-11

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

  10. Tapanuli Organoclay Addition Into Linear Low Density Polyethylene-Pineapple Fiber Composites

    Adawiyah, Robiatul; Juwono, Ariadne L.; Roseno, Seto

    2010-12-01

    Linear low density polyethylene-Tapanuli organoclay-pineapple fiber composites were succesfully synthesized by a melt intercalation method. The clay was modified as an organoclay by a cation exchange reaction using hexadecyl trimethyl ammonium bromide (HDTMABr) surfactant. The X-ray diffraction results of the organoclay exhibited a higher basal spacing of 1.87 nm compared to the unmodified clay of 1.46 nm. The composite tensile strength was enhanced up to 46.4% with the 1 wt% organoclay addition. Both tensile and flexural moduli increased up to 150.6% and 43% with the 3 wt% organoclay addition to the composites. However, the flexural strength of the composites was not improved with the organoclay addition. The addition of organoclay has also decreased the heat deflection temperature of the composites.

  11. Linear low density polyethylene (LLDPE) and lamellar zirconium phosphate (Zr P) composites: morphology and mechanical properties

    Silva, Daniela F.; Mandes, Luis C.; Lino, Adan S.

    2011-01-01

    Composites of linear low density polyethylene (LLDPE) and zirconium phosphate (ZrP) were prepared by extrusion in the molten state, containing 2 (w%) of the lamellar filler. The filler was previously synthesized by direct precipitation method and characterized. After processing, the composite and the pure virgin polymer were molded by compression in order to obtain films of 1 mm thick which were characterized by X-ray diffraction at high angle (WAXD), stress-strain mechanical analysis and scanning electron microscopy (SEM). The WAXD and SEM analysis showed that there was no intercalation of LLDPE in zirconium phosphate, possibly due to the fact that the layers do not have spacing enough to allow the intercalation of polymer chains in the galleries of the filler and thus allow the exfoliation. (author)

  12. Van der Waals potentials between metal clusters and helium atoms obtained with density functional theory and linear response methods

    Liebrecht, M.

    2014-01-01

    The importance of van der Waals interactions in many diverse research fields such as, e. g., polymer science, nano--materials, structural biology, surface science and condensed matter physics created a high demand for efficient and accurate methods that can describe van der Waals interactions from first principles. These methods should be able to deal with large and complex systems to predict functions and properties of materials that are technologically and biologically relevant. Van der Waals interactions arise due to quantum mechanical correlation effects and finding appropriate models an numerical techniques to describe this type of interaction is still an ongoing challenge in electronic structure and condensed matter theory. This thesis introduces a new variational approach to obtain intermolecular interaction potentials between clusters and helium atoms by means of density functional theory and linear response methods. It scales almost linearly with the number of electrons and can therefore be applied to much larger systems than standard quantum chemistry techniques. The main focus of this work is the development of an ab-initio method to account for London dispersion forces, which are purely attractive and dominate the interaction of non--polar atoms and molecules at large distances. (author) [de

  13. Time-dependent density functional theory of open quantum systems in the linear-response regime.

    Tempel, David G; Watson, Mark A; Olivares-Amaya, Roberto; Aspuru-Guzik, Alán

    2011-02-21

    Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation approach, electronic excitation spectra are broadened and shifted due to relaxation and dephasing of the electronic degrees of freedom by the surrounding environment. In this paper, we develop a formulation of TDDFT linear-response theory (LR-TDDFT) for many-body electronic systems evolving under a master equation, yielding broadened excitation spectra. This is done by mapping an interacting open quantum system onto a noninteracting open Kohn-Sham system yielding the correct nonequilibrium density evolution. A pseudoeigenvalue equation analogous to the Casida equations of the usual LR-TDDFT is derived for the Redfield master equation, yielding complex energies and Lamb shifts. As a simple demonstration, we calculate the spectrum of a C(2 +) atom including natural linewidths, by treating the electromagnetic field vacuum as a photon bath. The performance of an adiabatic exchange-correlation kernel is analyzed and a first-order frequency-dependent correction to the bare Kohn-Sham linewidth based on the Görling-Levy perturbation theory is calculated.

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

    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.

  15. Evaluation of an analytic linear Boltzmann transport equation solver for high-density inhomogeneities

    Lloyd, S. A. M.; Ansbacher, W. [Department of Physics and Astronomy, University of Victoria, Victoria, British Columbia V8W 3P6 (Canada); Department of Physics and Astronomy, University of Victoria, Victoria, British Columbia V8W 3P6 (Canada) and Department of Medical Physics, British Columbia Cancer Agency-Vancouver Island Centre, Victoria, British Columbia V8R 6V5 (Canada)

    2013-01-15

    Purpose: Acuros external beam (Acuros XB) is a novel dose calculation algorithm implemented through the ECLIPSE treatment planning system. The algorithm finds a deterministic solution to the linear Boltzmann transport equation, the same equation commonly solved stochastically by Monte Carlo methods. This work is an evaluation of Acuros XB, by comparison with Monte Carlo, for dose calculation applications involving high-density materials. Existing non-Monte Carlo clinical dose calculation algorithms, such as the analytic anisotropic algorithm (AAA), do not accurately model dose perturbations due to increased electron scatter within high-density volumes. Methods: Acuros XB, AAA, and EGSnrc based Monte Carlo are used to calculate dose distributions from 18 MV and 6 MV photon beams delivered to a cubic water phantom containing a rectangular high density (4.0-8.0 g/cm{sup 3}) volume at its center. The algorithms are also used to recalculate a clinical prostate treatment plan involving a unilateral hip prosthesis, originally evaluated using AAA. These results are compared graphically and numerically using gamma-index analysis. Radio-chromic film measurements are presented to augment Monte Carlo and Acuros XB dose perturbation data. Results: Using a 2% and 1 mm gamma-analysis, between 91.3% and 96.8% of Acuros XB dose voxels containing greater than 50% the normalized dose were in agreement with Monte Carlo data for virtual phantoms involving 18 MV and 6 MV photons, stainless steel and titanium alloy implants and for on-axis and oblique field delivery. A similar gamma-analysis of AAA against Monte Carlo data showed between 80.8% and 87.3% agreement. Comparing Acuros XB and AAA evaluations of a clinical prostate patient plan involving a unilateral hip prosthesis, Acuros XB showed good overall agreement with Monte Carlo while AAA underestimated dose on the upstream medial surface of the prosthesis due to electron scatter from the high-density material. Film measurements

  16. Mathematical models of non-linear phenomena, processes and systems: from molecular scale to planetary atmosphere

    2013-01-01

    This book consists of twenty seven chapters, which can be divided into three large categories: articles with the focus on the mathematical treatment of non-linear problems, including the methodologies, algorithms and properties of analytical and numerical solutions to particular non-linear problems; theoretical and computational studies dedicated to the physics and chemistry of non-linear micro-and nano-scale systems, including molecular clusters, nano-particles and nano-composites; and, papers focused on non-linear processes in medico-biological systems, including mathematical models of ferments, amino acids, blood fluids and polynucleic chains.

  17. Predicting stem borer density in maize using RapidEye data and generalized linear models

    Abdel-Rahman, Elfatih M.; Landmann, Tobias; Kyalo, Richard; Ong'amo, George; Mwalusepo, Sizah; Sulieman, Saad; Ru, Bruno Le

    2017-05-01

    Average maize yield in eastern Africa is 2.03 t ha-1 as compared to global average of 6.06 t ha-1 due to biotic and abiotic constraints. Amongst the biotic production constraints in Africa, stem borers are the most injurious. In eastern Africa, maize yield losses due to stem borers are currently estimated between 12% and 21% of the total production. The objective of the present study was to explore the possibility of RapidEye spectral data to assess stem borer larva densities in maize fields in two study sites in Kenya. RapidEye images were acquired for the Bomet (western Kenya) test site on the 9th of December 2014 and on 27th of January 2015, and for Machakos (eastern Kenya) a RapidEye image was acquired on the 3rd of January 2015. Five RapidEye spectral bands as well as 30 spectral vegetation indices (SVIs) were utilized to predict per field maize stem borer larva densities using generalized linear models (GLMs), assuming Poisson ('Po') and negative binomial ('NB') distributions. Root mean square error (RMSE) and ratio prediction to deviation (RPD) statistics were used to assess the models performance using a leave-one-out cross-validation approach. The Zero-inflated NB ('ZINB') models outperformed the 'NB' models and stem borer larva densities could only be predicted during the mid growing season in December and early January in both study sites, respectively (RMSE = 0.69-1.06 and RPD = 8.25-19.57). Overall, all models performed similar when all the 30 SVIs (non-nested) and only the significant (nested) SVIs were used. The models developed could improve decision making regarding controlling maize stem borers within integrated pest management (IPM) interventions.

  18. Wavelet-based linear-response time-dependent density-functional theory

    Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.

    2012-01-01

    Highlights: ► We has been implemented LR-TD-DFT in the pseudopotential wavelet-based program. ► We have compared the results against all-electron Gaussian-type program. ► Orbital energies converges significantly faster for BigDFT than for DEMON2K. ► We report the X-ray crystal structure of the small organic molecule flugi6. ► Measured and calculated absorption spectrum of flugi6 is also reported. - Abstract: Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N 2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.

  19. Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric.

    Luenser, Arne; Schurkus, Henry F; Ochsenfeld, Christian

    2017-04-11

    A reformulation of the random phase approximation within the resolution-of-the-identity (RI) scheme is presented, that is competitive to canonical molecular orbital RI-RPA already for small- to medium-sized molecules. For electronically sparse systems drastic speedups due to the reduced scaling behavior compared to the molecular orbital formulation are demonstrated. Our reformulation is based on two ideas, which are independently useful: First, a Cholesky decomposition of density matrices that reduces the scaling with basis set size for a fixed-size molecule by one order, leading to massive performance improvements. Second, replacement of the overlap RI metric used in the original AO-RPA by an attenuated Coulomb metric. Accuracy is significantly improved compared to the overlap metric, while locality and sparsity of the integrals are retained, as is the effective linear scaling behavior.

  20. A national-scale model of linear features improves predictions of farmland biodiversity.

    Sullivan, Martin J P; Pearce-Higgins, James W; Newson, Stuart E; Scholefield, Paul; Brereton, Tom; Oliver, Tom H

    2017-12-01

    Modelling species distribution and abundance is important for many conservation applications, but it is typically performed using relatively coarse-scale environmental variables such as the area of broad land-cover types. Fine-scale environmental data capturing the most biologically relevant variables have the potential to improve these models. For example, field studies have demonstrated the importance of linear features, such as hedgerows, for multiple taxa, but the absence of large-scale datasets of their extent prevents their inclusion in large-scale modelling studies.We assessed whether a novel spatial dataset mapping linear and woody-linear features across the UK improves the performance of abundance models of 18 bird and 24 butterfly species across 3723 and 1547 UK monitoring sites, respectively.Although improvements in explanatory power were small, the inclusion of linear features data significantly improved model predictive performance for many species. For some species, the importance of linear features depended on landscape context, with greater importance in agricultural areas. Synthesis and applications . This study demonstrates that a national-scale model of the extent and distribution of linear features improves predictions of farmland biodiversity. The ability to model spatial variability in the role of linear features such as hedgerows will be important in targeting agri-environment schemes to maximally deliver biodiversity benefits. Although this study focuses on farmland, data on the extent of different linear features are likely to improve species distribution and abundance models in a wide range of systems and also can potentially be used to assess habitat connectivity.

  1. Study on high density multi-scale calculation technique

    Sekiguchi, S.; Tanaka, Y.; Nakada, H.; Nishikawa, T.; Yamamoto, N.; Yokokawa, M.

    2004-01-01

    To understand degradation of nuclear materials under irradiation, it is essential to know as much about each phenomenon observed from multi-scale points of view; they are micro-scale in atomic-level, macro-level in structural scale and intermediate level. In this study for application to meso-scale materials (100A ∼ 2μm), computer technology approaching from micro- and macro-scales was developed including modeling and computer application using computational science and technology method. And environmental condition of grid technology for multi-scale calculation was prepared. The software and MD (molecular dynamics) stencil for verifying the multi-scale calculation were improved and their movement was confirmed. (A. Hishinuma)

  2. Redshift space correlations and scale-dependent stochastic biasing of density peaks

    Desjacques, Vincent; Sheth, Ravi K.

    2010-01-01

    We calculate the redshift space correlation function and the power spectrum of density peaks of a Gaussian random field. Our derivation, which is valid on linear scales k≲0.1hMpc-1, is based on the peak biasing relation given by Desjacques [Phys. Rev. DPRVDAQ1550-7998, 78, 103503 (2008)10.1103/PhysRevD.78.103503]. In linear theory, the redshift space power spectrum is Ppks(k,μ)=exp⁡(-f2σvel2k2μ2)[bpk(k)+bvel(k)fμ2]2Pδ(k), where μ is the angle with respect to the line of sight, σvel is the one-dimensional velocity dispersion, f is the growth rate, and bpk(k) and bvel(k) are k-dependent linear spatial and velocity bias factors. For peaks, the value of σvel depends upon the functional form of bvel. When the k dependence is absent from the square brackets and bvel is set to unity, the resulting expression is assumed to describe models where the bias is linear and deterministic, but the velocities are unbiased. The peak model is remarkable because it has unbiased velocities in this same sense—peak motions are driven by dark matter flows—but, in order to achieve this, bvel must be k dependent. We speculate that this is true in general: k dependence of the spatial bias will lead to k dependence of bvel even if the biased tracers flow with the dark matter. Because of the k dependence of the linear bias parameters, standard manipulations applied to the peak model will lead to k-dependent estimates of the growth factor that could erroneously be interpreted as a signature of modified dark energy or gravity. We use the Fisher formalism to show that the constraint on the growth rate f is degraded by a factor of 2 if one allows for a k-dependent velocity bias of the peak type. Our analysis also demonstrates that the Gaussian smoothing term is part and parcel of linear theory. We discuss a simple estimate of nonlinear evolution and illustrate the effect of the peak bias on the redshift space multipoles. For k≲0.1hMpc-1, the peak bias is deterministic but k

  3. The oscillatory behavior of heated channels: an analysis of the density effect. Part I. The mechanism (non linear analysis). Part II. The oscillations thresholds (linearized analysis)

    Boure, J.

    1967-01-01

    The problem of the oscillatory behavior of heated channels is presented in terms of delay-times and a density effect model is proposed to explain the behavior. The density effect is the consequence of the physical relationship between enthalpy and density of the fluid. In the first part non-linear equations are derived from the model in a dimensionless form. A description of the mechanism of oscillations is given, based on the analysis of the equations. An inventory of the governing parameters is established. At this point of the study, some facts in agreement with the experiments can be pointed out. In the second part the start of the oscillatory behavior of heated channels is studied in terms of the density effect. The threshold equations are derived, after linearization of the equations obtained in Part I. They can be solved rigorously by numerical methods to yield: -1) a relation between the describing parameters at the onset of oscillations, and -2) the frequency of the oscillations. By comparing the results predicted by the model to the experimental behavior of actual systems, the density effect is very often shown to be the actual cause of oscillatory behaviors. (author) [fr

  4. Large-scale density structures in the outer heliosphere

    Belcher, J. W.; Lazarus, A. J.; Mcnutt, R. L., Jr.; Gordon, G. S., Jr.

    1993-01-01

    The Plasma Science experiment on the Voyager 2 spacecraft has measured the solar wind density from 1 to 38 AU. Over this distance, the solar wind density decreases as the inverse square of the heliocentric distance. However, there are large variations in this density at a given radius. Such changes in density are the dominant cause of changes in the solar wind ram pressure in the outer heliosphere and can cause large perturbations in the location of the termination shock of the solar wind. Following a simple model suggested by Suess, we study the non-equilibrium, dynamic location of the termination shock as it responds to these pressure changes. The results of this study suggest that the termination shock is rarely if ever at its equilibrium distance and may depart from that distance by as much as 50 AU at times.

  5. Magnetic field vector and electron density diagnostics from linear polarization measurements in 14 solar prominences

    Bommier, V.

    1986-01-01

    The Hanle effect is the modification of the linear polarization parameters of a spectral line due to the effect of the magnetic field. It has been successfully applied to the magnetic field vector diagnostic in solar prominences. The magnetic field vector is determined by comparing the measured polarization to the polarization computed, taking into account all the polarizing and depolarizing processes in line formation and the depolarizing effect of the magnetic field. The method was applied to simultaneous polarization measurements in the Helium D3 line and in the hydrogen beta line in 14 prominences. Four polarization parameters are measured, which lead to the determination of the three coordinates of the magnetic field vector and the electron density, owing to the sensitivity of the hydrogen beta line to the non-negligible effect of depolarizing collisions with electrons and protons of the medium. A mean value of 1.3 x 10 to the 10th power cu. cm. is derived in 14 prominences.

  6. Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory

    Savizi, Iman Shahidi Pour

    2011-04-01

    Specific adsorption of anions to electrode surfaces may alter the rates of electrocatalytic reactions. Density functional theory (DFT) methods are used to predict the adsorption free energy of acetate and phosphate anions as a function of Pt(1 1 1) electrode potential. Four models of the electrode potential are used including a simple vacuum slab model, an applied electric field model with and without the inclusion of a solvating water bi-layer, and the double reference model. The linear sweep voltammogram (LSV) due to anion adsorption is simulated using the DFT results. The inclusion of solvation at the electrochemical interface is necessary for accurately predicting the adsorption peak position. The Langmuir model is sufficient for predicting the adsorption peak shape, indicating coverage effects are minor in altering the LSV for acetate and phosphate adsorption. Anion adsorption peak positions are determined for solution phase anion concentrations present in microbial fuel cells and microbial electrolysis cells and discussion is provided as to the impact of anion adsorption on oxygen reduction and hydrogen evolution reaction rates in these devices. © 2011 Elsevier Ltd. All rights reserved.

  7. [Multiple linear regression and ROC curve analysis of the factors of lumbar spine bone mineral density].

    Zhang, Xiaodong; Zhao, Yinxia; Hu, Shaoyong; Hao, Shuai; Yan, Jiewen; Zhang, Lingyan; Zhao, Jing; Li, Shaolin

    2015-09-01

    To investigate the correlation between the lumbar vertebra bone mineral density (BMD) and age, gender, height, weight, body mass index, waistline, hipline, bone marrow and abdomen fat, and to explore the key factor affecting the BMD. A total of 72 cases were randomly recruited. All the subjects underwent a spectroscopic examination of the third lumber vertebra with single-voxel method in 1.5T MR. Lipid fractions (FF%) were measured. Quantitative CT were also performed to get the BMD of L3 and the corresponding abdomen subcutaneous adipose tissue (SAT) and visceral adipose tissue (VAT). The statistical analysis were performed by SPSS 19.0. Multiple linear regression showed except the age and FF% showed significant difference (P0.05). The correlation of age and FF% with BMD was statistically negatively significant (r=-0.830, -0.521, P<0.05). The ROC curve analysis showed that the sensitivety and specificity of predicting osteoporosis were 81.8% and 86.9%, with a threshold of 58.5 years old. And it showed that the sensitivety and specificity of predicting osteoporosis were 90.9% and 55.7%, with a threshold of 52.8% for FF%. The lumbar vertebra BMD was significantly and negatively correlated with age and bone marrow FF%, but it was not significantly correlated with gender, height, weight, BMI, waistline, hipline, SAT and VAT. And age was the critical factor.

  8. Inviscid linear stability analysis of two fluid columns of different densities subject to gravity

    Prathama, Aditya; Pantano, Carlos

    2017-11-01

    We investigate the inviscid linear stability of vertical interface between two fluid columns of different densities under the influence of gravity. In this flow arrangement, the two free streams are continuously accelerating, in contrast to the canonical Kelvin-Helmholtz or Rayleigh-Taylor instabilities whose base flows are stationary (or weakly time dependent). In these classical cases, the temporal evolution of the interface can be expressed as Fourier or Laplace solutions in time. This is not possible in our case; instead, we employ the initial value problem method to solve the equations analytically. The results, expressed in terms of the well-known parabolic cylinder function, indicate that the instability grows as the exponential of a quadratic function of time. The analysis shows that in this accelerating Kelvin-Helmholtz configuration, the interface is unconditionally unstable at all wave modes, despite the presence of surface tension. Department of Energy, National Nuclear Security Administration (Award No. DE-NA0002382) and the California Institute of Technology.

  9. Study of effects gamma radiation linear low density polyethylene (LLDPE) injected

    Oliveira, Ana Claudia Feitoza de

    2014-01-01

    The use of package sterilization through gamma radiation aim to reduce the microbiological contamination. The linear low density polyethylene (LLDPE) can be obtained by a process in solution, suspension or gaseous phase, depending on the type of the catalyzer used, that can be heterogeneous, or homogeneous, or metallocenes Ziegler-Natta. According to the literature, the gamma radiation presents a high penetration at polymeric materials causing the appearing of scissions, reticulation, and degradation when oxygen presence. This paper were irradiated with 60 Co with 2000 kCi of activity, in presence of air, samples of LLDPE injected. Utilized doses of 5, 10, 20, 50 or 100 kGy, and about 5 kGy.h -1 dose rates, at room temperature. After irradiation, the samples were heated for 60 min at 100 deg C to promote recombination and annihilation of residual radicals. For characterization of PEBLD were used methods; Melt flow index, swelling, gel fraction, Fourier Transform Infrared (FTIR), Differential Scanning Calorimetry (DSC), X-Ray Diffraction (DRX), Thermogravimetric Analysis (TG), Dynamic Mechanical Analysis (DMA), rheological measurements, Scanning Electronic Microscopy and mechanical tests to identify the effects or gamma radiation in polyethylene. (author)

  10. Reorganizing Neural Network System for Two Spirals and Linear Low-Density Polyethylene Copolymer Problems

    G. M. Behery

    2009-01-01

    Full Text Available This paper presents an automatic system of neural networks (NNs that has the ability to simulate and predict many of applied problems. The system architectures are automatically reorganized and the experimental process starts again, if the required performance is not reached. This processing is continued until the performance obtained. This system is first applied and tested on the two spiral problem; it shows that excellent generalization performance obtained by classifying all points of the two-spirals correctly. After that, it is applied and tested on the shear stress and the pressure drop problem across the short orifice die as a function of shear rate at different mean pressures for linear low-density polyethylene copolymer (LLDPE at 190∘C. The system shows a better agreement with an experimental data of the two cases: shear stress and pressure drop. The proposed system has been also designed to simulate other distributions not presented in the training set (predicted and matched them effectively.

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

    Vecharynski, Eugene [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Brabec, Jiri [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Shao, Meiyue [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Govind, Niranjan [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab.; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

    2017-12-01

    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-inner 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.

  12. Preparation and Characterisation of Linear Low-Density Polyethylene / Thermoplastic Starch Blends Filled with Banana Fibre

    Kahar, A. W. M.; Ann, L. Ju

    2017-06-01

    In this study, the influence of banana fibre (BF) loading using sodium hydroxide (NaOH) pre-treated and succinic anhydride-treated (SA) BF on the mechanical properties of linear low-density polyethylene (LLDPE)/thermoplastic starch (TPS) matrix is investigated. LLDPE/TPS/BF composites were developed under different BF conditions, with and without chemical modifications with the BF content ranging from 5% to 30% based on the total composite. The tensile strength showed an increase with an increase of fibre content up to 10%, thereby decreasing gradually beyond this level. NaOH pre-treated and SA treated BF added with LLDPE/TPS composite displays a higher tensile strength as compared to untreated BF in LLDPE/TPS composites. Thermal behaviour of the BF incorporated in LLDPE/TPS composite was characterised using differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA). This showed that SA treated BF exhibits better thermal stability, compared to other composites. This is because of the improvement in interfacial adhesion existing between both the fibre and matrix. In addition, a morphology study confirmed that pre-treated and treated BF had excellent interfacial adhesion with LLDPE/TPS matrix, leading to better mechanical properties of resultant composites.

  13. Long time-scale density peaking in JET

    Sartori, R.; Saibene, G.; Becoulet, M.

    2002-01-01

    This paper discusses how the proximity to the L-H threshold affects the confinement of ELMy H-modes at high density. The largest reduction in confinement at high density is observed at the transition from the Type I to the Type III ELMy regime. At medium plasma triangularity, δ≅0.3 (where δ is the average triangularity at the separatrix), JET experiments show that, by increasing the margin above the L-H threshold power and maintaining the edge temperature above the critical temperature for the transition to Type III ELMs, it is possible to avoid the degradation of the pedestal pressure with density, normally observed at lower power. As a result, the range of achievable densities (both in the core and in the pedestal) is increased. At high power above the L-H threshold power the core density was equal to the Greenwald limit with H97≅0.9. There is evidence that a mixed regime of Type I and Type II ELMs has been obtained at this intermediate triangularity, possibly as a result of this increase in density. At higher triangularity, δ≅0.5, the power required to achieve similar results is lower. (author)

  14. Density Transition Based Self-Focusing of cosh-Gaussian Laser Beam in Plasma with Linear Absorption

    Kant, Niti; Wani, Manzoor Ahmad

    2015-01-01

    Density transition based self-focusing of cosh-Gaussian laser beam in plasma with linear absorption has been studied. The field distribution in the plasma is expressed in terms of beam width parameter, decentered parameter, and linear absorption coefficient. The differential equation for the beam width parameter is solved by following Wentzel–Kramers–Brillouin (WKB) and paraxial approximation through parabolic wave equation approach. The behaviour of beam width parameter with dimensionless distance of propagation is studied at optimum values of plasma density, decentered parameter and with different absorption levels in the medium. The results reveal that these parameters can affect the self-focusing significantly. (paper)

  15. A New Method for Simulating Power Flow Density Focused by a Silicon Lens Antenna Irradiated with Linearly Polarized THz Wave

    Catur Apriono

    2015-08-01

    Full Text Available A terahertz system uses dielectric lens antennas for focusing and collimating beams of terahertz wave radiation. Linearly polarized terahertz wave radiation has been widely applied in the terahertz system. Therefore, an accurate method for analyzing the power flow density in the dielectric lens antenna irradiated with the linearly polarized terahertz wave radiation is important to design the terahertz systems. In optics, ray-tracing method has been used to calculate the power flow density by a number density of rays. In this study, we propose a method of ray-tracing combined with Fresnel’s transmission, including transmittance and polarization of the terahertz wave radiation to calculate power flow density in a Silicon lens antenna. We compare power flow density calculated by the proposed method with the regular ray-tracing method. When the Silicon lens antenna is irradiated with linearly polarized terahertz wave radiation, the proposed method calculates the power flow density more accurately than the regular ray-tracing.

  16. Scalings of energy confinement and density limit in stellarator/heliotron

    Sudo, S.; Takeiri, Y.; Zushi, H.; Sano, F.; Itoh, K.; Kondo, K.; Iiyoshi, A.

    1989-04-01

    Empirical scaling of energy confinement observed experimentally in stellarator/heliotron (Heliotron E, Wendelstein 7A, L2, Heliotron DR) under the condition that plasmas are heated by ECH and/or NbI is proposed. Empirical scaling of density limit obtainable under the optimum condition is proposed. These scalings are compared with those of tokamaks. The energy confinement scaling has similar power dependence as 'L mode scaling' of tokamaks. The density limit scaling seems also to indicate the upper limit of achievable density in many tokamaks. Combining the energy confinement time and the density limit scaling a transport-limited beta value is also deduced. Thus, from the viewpoint of designing a machine, there should be some compromise in determing magnetic field strength on plasma axis, average minor radius and major radius, because their dependence on confinement time and transport-limited beta value is contradicting. (J.P.N.)

  17. Multi-Scale Simulation of High Energy Density Ionic Liquids

    Voth, Gregory A

    2007-01-01

    The focus of this AFOSR project was the molecular dynamics (MD) simulation of ionic liquid structure, dynamics, and interfacial properties, as well as multi-scale descriptions of these novel liquids (e.g...

  18. Degradation behavior of linear low density polyethylene by ultraviolet radiation exposition for agricultural applications

    Poveda, Patricia N.S.; Silva, Leonardo G.A., E-mail: lgasilva@ipen.br, E-mail: patricianegrini@usp.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Ciro, Rosemeire, E-mail: rosemeireciro@msn.com [Faculdades Oswaldo Cruz (FOC), Sao Paulo, SP (Brazil); Viana, Hamilton M., E-mail: hmviana@gmail.com [Centro Universitario Fundacao de Santo Andre (FSA/FAENG), Santo Andre, SP (Brazil)

    2013-07-01

    Polyethylene is the most important polymer used in agricultural applications. Polymers are susceptible to changes in their chemical structures that affect their mechanical properties under weather condition. In Polyethylene, photo-oxidation can occur because of impurities or chromophore groups (catalytic residue, mineral fillers, some commercial additives as stabilizers, lubricants, plasticizers, etc.). The critical ageing factors for greenhouse built with LDPE film are: total solar radiation, air temperature, relative humidity, mechanical stress, agrochemicals, air pollution, and combinations of these factors. Exposure of plastics to UV radiation causes a loss in their mechanical properties and/or change in appearance, including reduced ductility, color changes, yellowing and cracking. Additives are added to plastics to enhance the durability of the final product. Today, there are several additive systems (light stabilizers) developed to work according to resin, final application, type of cultivation, and other characteristics. The main types of light stabilizers are: UV absorbers, quenchers and free radicals scavengers. In addition to the conventional organic additives, some inorganic additives were obtained recently with the development of nanotechnology. This study evaluates the different additive systems (HALS, NPCC, nZnO and nTiO{sub 2}), applied 0.25% (in weight) in LLDPE. The samples were mixed by high rotation homogenizer and extrusion. Later, the samples were molded by injection and aged in QUV-B simulating 6 months of exposure to weather. Tests of FT-IR and tensile strength comparing to the non-aged samples were carried out in order to evaluate the performance of several additive systems concerning the degradation behavior of linear low density polyethylene. (author)

  19. Effect of gamma irradiation on linear low density polyethylene/magnesium hydroxide/sepiolite composite

    Shafiq, Muhammad; Yasin, Tariq

    2012-01-01

    Radiation crosslinking is generally used to improve the thermo-mechanical properties of the composites. A study has been carried out to investigate the effect of gamma radiation on the thermo-mechanical properties of linear low density polyethylene containing magnesium hydroxide (MH) and sepiolite (SP) as non-halogenated flame retardant additives. The developed composites are irradiated at different doses upto maximum of 150 kGy. Infrared spectra of the irradiated composites reveal the reduction in the intensity of O-H band with increase in the absorbed doses, thus indicates a distinct structural change in MH at higher doses. The thermogravimetric analysis results of unirradiated and composites irradiated at low doses (≤75 kGy) show two steps weight loss, which is changed to single step at higher doses with lower thermal stability. The melting temperature (T m ) and crystallization temperature (T c ) of irradiated composites are lowered with irradiation whereas Vicat softening temperature (VST) is increased. The increasing trend in gel content with increase in the absorbed dose confirms the presence of crosslinked network. The mechanical properties, results show significant improvement in the modulus of irradiated composites. The results also confirm that MH gradually loses its OH functionality with irradiation. - Highlights: → We have studied the effect of γ radiation on LLDPE containing Mg(OH) 2 and sepiolite. → IR spectra of the irradiated composites show reduction in the intensity of O-H band. → Reduction in OH band show a distinct structural change in Mg(OH) 2 at higher doses. → TGA results show two steps weight loss at low doses and one step at higher doses. → These results confirm that MH gradually loses its OH functionality with irradiation.

  20. Degradation behavior of linear low density polyethylene by ultraviolet radiation exposition for agricultural applications

    Poveda, Patricia N.S.; Silva, Leonardo G.A.; Ciro, Rosemeire; Viana, Hamilton M.

    2013-01-01

    Polyethylene is the most important polymer used in agricultural applications. Polymers are susceptible to changes in their chemical structures that affect their mechanical properties under weather condition. In Polyethylene, photo-oxidation can occur because of impurities or chromophore groups (catalytic residue, mineral fillers, some commercial additives as stabilizers, lubricants, plasticizers, etc.). The critical ageing factors for greenhouse built with LDPE film are: total solar radiation, air temperature, relative humidity, mechanical stress, agrochemicals, air pollution, and combinations of these factors. Exposure of plastics to UV radiation causes a loss in their mechanical properties and/or change in appearance, including reduced ductility, color changes, yellowing and cracking. Additives are added to plastics to enhance the durability of the final product. Today, there are several additive systems (light stabilizers) developed to work according to resin, final application, type of cultivation, and other characteristics. The main types of light stabilizers are: UV absorbers, quenchers and free radicals scavengers. In addition to the conventional organic additives, some inorganic additives were obtained recently with the development of nanotechnology. This study evaluates the different additive systems (HALS, NPCC, nZnO and nTiO 2 ), applied 0.25% (in weight) in LLDPE. The samples were mixed by high rotation homogenizer and extrusion. Later, the samples were molded by injection and aged in QUV-B simulating 6 months of exposure to weather. Tests of FT-IR and tensile strength comparing to the non-aged samples were carried out in order to evaluate the performance of several additive systems concerning the degradation behavior of linear low density polyethylene. (author)

  1. Hardy inequality on time scales and its application to half-linear dynamic equations

    Řehák Pavel

    2005-01-01

    Full Text Available A time-scale version of the Hardy inequality is presented, which unifies and extends well-known Hardy inequalities in the continuous and in the discrete setting. An application in the oscillation theory of half-linear dynamic equations is given.

  2. Multi-Repeated Projection Lithography for High-Precision Linear Scale Based on Average Homogenization Effect

    Dongxu Ren

    2016-04-01

    Full Text Available A multi-repeated photolithography method for manufacturing an incremental linear scale using projection lithography is presented. The method is based on the average homogenization effect that periodically superposes the light intensity of different locations of pitches in the mask to make a consistent energy distribution at a specific wavelength, from which the accuracy of a linear scale can be improved precisely using the average pitch with different step distances. The method’s theoretical error is within 0.01 µm for a periodic mask with a 2-µm sine-wave error. The intensity error models in the focal plane include the rectangular grating error on the mask, static positioning error, and lithography lens focal plane alignment error, which affect pitch uniformity less than in the common linear scale projection lithography splicing process. It was analyzed and confirmed that increasing the repeat exposure number of a single stripe could improve accuracy, as could adjusting the exposure spacing to achieve a set proportion of black and white stripes. According to the experimental results, the effectiveness of the multi-repeated photolithography method is confirmed to easily realize a pitch accuracy of 43 nm in any 10 locations of 1 m, and the whole length accuracy of the linear scale is less than 1 µm/m.

  3. Scale of association: hierarchical linear models and the measurement of ecological systems

    Sean M. McMahon; Jeffrey M. Diez

    2007-01-01

    A fundamental challenge to understanding patterns in ecological systems lies in employing methods that can analyse, test and draw inference from measured associations between variables across scales. Hierarchical linear models (HLM) use advanced estimation algorithms to measure regression relationships and variance-covariance parameters in hierarchically structured...

  4. Influence of food matrix on absorption of flavour compounds by linear low-density polyethylene: proteins and carbohydrates

    Willige, van R.W.G.; Linssen, J.P.H.; Voragen, A.G.J.

    2000-01-01

    The influence of oil and food components in real food products on the absorption of four flavour compounds (limonene, decanal, linalool and ethyl 2-methyl butyrate) into linear low-density polyethylene (LLDPE) was studied using a large volume injection GC in vial extraction method. Model food

  5. THE EFFECT OF DIAMETER ON THE MECHANICAL-PROPERTIES OF AMORPHOUS-CARBON FIBERS FROM LINEAR LOW-DENSITY POLYETHYLENE

    PENNING, JP; LAGCHER, R; PENNINGS, AJ

    The mechanical properties of amorphous carbon fibers, derived from linear low density polyethylene strongly depend on the fibre diameter, which may be attributed to the presence of a skin/core structure in these fibres. High strength carbon fibres could thus be prepared by using thin precursor

  6. Coherent density fluctuation model as a local-scale limit to ATDHF

    Antonov, A.N.; Petkov, I.Zh.; Stoitsov, M.V.

    1985-04-01

    The local scale transformation method is used for the construction of an Adiabatic Time-Dependent Hartree-Fock approach in terms of the local density distribution. The coherent density fluctuation relations of the model result in a particular case when the ''flucton'' local density is connected with the plane wave determinant model function be means of the local-scale coordinate transformation. The collective potential energy expression is obtained and its relation to the nuclear matter energy saturation curve is revealed. (author)

  7. Reduction effect of neutral density on the excitation of turbulent drift waves in a linear magnetized plasma with flow

    Saitou, Y.; Yonesu, A.; Shinohara, S.; Ignatenko, M. V.; Kasuya, N.; Kawaguchi, M.; Terasaka, K.; Nishijima, T.; Nagashima, Y.; Kawai, Y.; Yagi, M.; Itoh, S.-I.; Azumi, M.; Itoh, K.

    2007-01-01

    The importance of reducing the neutral density to reach strong drift wave turbulence is clarified from the results of the extended magnetohydrodynamics and Monte Carlo simulations in a linear magnetized plasma. An upper bound of the neutral density relating to the ion-neutral collision frequency for the excitation of drift wave instability is shown, and the necessary flow velocity to excite this instability is also estimated from the neutral distributions. Measurements of the Mach number and the electron density distributions using Mach probe in the large mirror device (LMD) of Kyushu University [S. Shinohara et al., Plasma Phys. Control. Fusion 37, 1015 (1995)] are reported as well. The obtained results show a controllability of the neutral density and provide the basis for neutral density reduction and a possibility to excite strong drift wave turbulence in the LMD

  8. LUMINOUS RED GALAXY HALO DENSITY FIELD RECONSTRUCTION AND APPLICATION TO LARGE-SCALE STRUCTURE MEASUREMENTS

    Reid, Beth A.; Spergel, David N.; Bode, Paul

    2009-01-01

    The nontrivial relationship between observations of galaxy positions in redshift space and the underlying matter field complicates our ability to determine the linear theory power spectrum and extract cosmological information from galaxy surveys. The Sloan Digital Sky Survey (SDSS) luminous red galaxy (LRG) catalog has the potential to place powerful constraints on cosmological parameters. LRGs are bright, highly biased tracers of large-scale structure. However, because they are highly biased, the nonlinear contribution of satellite galaxies to the galaxy power spectrum is large and fingers-of-God (FOGs) are significant. The combination of these effects leads to a ∼10% correction in the underlying power spectrum at k = 0.1 h Mpc -1 and ∼40% correction at k = 0.2 h Mpc -1 in the LRG P(k) analysis of Tegmark et al., thereby compromising the cosmological constraints when this potentially large correction is left as a free parameter. We propose an alternative approach to recovering the matter field from galaxy observations. Our approach is to use halos rather than galaxies to trace the underlying mass distribution. We identify FOGs and replace each FOG with a single halo object. This removes the nonlinear contribution of satellite galaxies, the one-halo term. We test our method on a large set of high-fidelity mock SDSS LRG catalogs and find that the power spectrum of the reconstructed halo density field deviates from the underlying matter power spectrum at the ≤1% level for k ≤ 0.1 h Mpc -1 and ≤4% at k = 0.2 h Mpc -1 . The reconstructed halo density field also removes the bias in the measurement of the redshift space distortion parameter β induced by the FOG smearing of the linear redshift space distortions.

  9. Linear arrangement of nano-scale magnetic particles formed in Cu-Fe-Ni alloys

    Kang, Sung, E-mail: k3201s@hotmail.co [Department of Materials Engineering (SEISAN), Yokohama National University, 79-5 Tokiwadai, Hodogayaku, Yokohama, 240-8501 (Japan); Takeda, Mahoto [Department of Materials Engineering (SEISAN), Yokohama National University, 79-5 Tokiwadai, Hodogayaku, Yokohama, 240-8501 (Japan); Takeguchi, Masaki [Advanced Electron Microscopy Group, National Institute for Materials Science (NIMS), Sakura 3-13, Tsukuba, 305-0047 (Japan); Bae, Dong-Sik [School of Nano and Advanced Materials Engineering, Changwon National University, Gyeongnam, 641-773 (Korea, Republic of)

    2010-04-30

    The structural evolution of nano-scale magnetic particles formed in Cu-Fe-Ni alloys on isothermal annealing at 878 K has been investigated by means of transmission electron microscopy (TEM), electron dispersive X-ray spectroscopy (EDS), electron energy-loss spectroscopy (EELS) and field-emission scanning electron microscopy (FE-SEM). Phase decomposition of Cu-Fe-Ni occurred after an as-quenched specimen received a short anneal, and nano-scale magnetic particles were formed randomly in the Cu-rich matrix. A striking feature that two or more nano-scale particles with a cubic shape were aligned linearly along <1,0,0> directions was observed, and the trend was more pronounced at later stages of the precipitation. Large numbers of <1,0,0> linear chains of precipitates extended in three dimensions in late stages of annealing.

  10. Linear-scaling evaluation of the local energy in quantum Monte Carlo

    Austin, Brian; Aspuru-Guzik, Alan; Salomon-Ferrer, Romelia; Lester, William A. Jr.

    2006-01-01

    For atomic and molecular quantum Monte Carlo calculations, most of the computational effort is spent in the evaluation of the local energy. We describe a scheme for reducing the computational cost of the evaluation of the Slater determinants and correlation function for the correlated molecular orbital (CMO) ansatz. A sparse representation of the Slater determinants makes possible efficient evaluation of molecular orbitals. A modification to the scaled distance function facilitates a linear scaling implementation of the Schmidt-Moskowitz-Boys-Handy (SMBH) correlation function that preserves the efficient matrix multiplication structure of the SMBH function. For the evaluation of the local energy, these two methods lead to asymptotic linear scaling with respect to the molecule size

  11. Length scale and manufacturability in density-based topology optimization

    Lazarov, Boyan Stefanov; Wang, Fengwen; Sigmund, Ole

    2016-01-01

    Since its original introduction in structural design, density-based topology optimization has been applied to a number of other fields such as microelectromechanical systems, photonics, acoustics and fluid mechanics. The methodology has been well accepted in industrial design processes where it can...... provide competitive designs in terms of cost, materials and functionality under a wide set of constraints. However, the optimized topologies are often considered as conceptual due to loosely defined topologies and the need of postprocessing. Subsequent amendments can affect the optimized design...

  12. On the interaction of small-scale linear waves with nonlinear solitary waves

    Xu, Chengzhu; Stastna, Marek

    2017-04-01

    In the study of environmental and geophysical fluid flows, linear wave theory is well developed and its application has been considered for phenomena of various length and time scales. However, due to the nonlinear nature of fluid flows, in many cases results predicted by linear theory do not agree with observations. One of such cases is internal wave dynamics. While small-amplitude wave motion may be approximated by linear theory, large amplitude waves tend to be solitary-like. In some cases, when the wave is highly nonlinear, even weakly nonlinear theories fail to predict the wave properties correctly. We study the interaction of small-scale linear waves with nonlinear solitary waves using highly accurate pseudo spectral simulations that begin with a fully nonlinear solitary wave and a train of small-amplitude waves initialized from linear waves. The solitary wave then interacts with the linear waves through either an overtaking collision or a head-on collision. During the collision, there is a net energy transfer from the linear wave train to the solitary wave, resulting in an increase in the kinetic energy carried by the solitary wave and a phase shift of the solitary wave with respect to a freely propagating solitary wave. At the same time the linear waves are greatly reduced in amplitude. The percentage of energy transferred depends primarily on the wavelength of the linear waves. We found that after one full collision cycle, the longest waves may retain as much as 90% of the kinetic energy they had initially, while the shortest waves lose almost all of their initial energy. We also found that a head-on collision is more efficient in destroying the linear waves than an overtaking collision. On the other hand, the initial amplitude of the linear waves has very little impact on the percentage of energy that can be transferred to the solitary wave. Because of the nonlinearity of the solitary wave, these results provide us some insight into wave-mean flow

  13. Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations

    Matt Challacombe

    2014-03-01

    Full Text Available A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper 2001 (J. Phys. B. Dual channel, quasi-independent non-linear optimization of these quotients is found to yield convergence rates approaching those of the best case (single channel Tamm-Dancoff approximation. This formulation is variational with respect to matrix truncation, admitting linear scaling solution of the matrix-eigenvalue problem, which is demonstrated for bulk excitons in the polyphenylene vinylene oligomer and the (4,3 carbon nanotube segment.

  14. Error analysis of dimensionless scaling experiments with multiple points using linear regression

    Guercan, Oe.D.; Vermare, L.; Hennequin, P.; Bourdelle, C.

    2010-01-01

    A general method of error estimation in the case of multiple point dimensionless scaling experiments, using linear regression and standard error propagation, is proposed. The method reduces to the previous result of Cordey (2009 Nucl. Fusion 49 052001) in the case of a two-point scan. On the other hand, if the points follow a linear trend, it explains how the estimated error decreases as more points are added to the scan. Based on the analytical expression that is derived, it is argued that for a low number of points, adding points to the ends of the scanned range, rather than the middle, results in a smaller error estimate. (letter)

  15. Knot Undulator to Generate Linearly Polarized Photons with Low on-Axis Power Density

    Qiao, S.

    2009-01-01

    Heat load on beamline optics is a serious problem to generate pure linearly polarized photons in the third generation synchrotron radiation facilities. For permanent magnet undulators, this problem can be overcome by a figure-8 operating mode. But there is still no good method to tackle this problem for electromagnetic elliptical undulators. Here, a novel operating mode is suggested, which can generate pure linearly polarized photons with very low on-axis heat load. Also the available minimum photon energy of linearly polarized photons can be extended much by this method.

  16. The fastclime Package for Linear Programming and Large-Scale Precision Matrix Estimation in R.

    Pang, Haotian; Liu, Han; Vanderbei, Robert

    2014-02-01

    We develop an R package fastclime for solving a family of regularized linear programming (LP) problems. Our package efficiently implements the parametric simplex algorithm, which provides a scalable and sophisticated tool for solving large-scale linear programs. As an illustrative example, one use of our LP solver is to implement an important sparse precision matrix estimation method called CLIME (Constrained L 1 Minimization Estimator). Compared with existing packages for this problem such as clime and flare, our package has three advantages: (1) it efficiently calculates the full piecewise-linear regularization path; (2) it provides an accurate dual certificate as stopping criterion; (3) it is completely coded in C and is highly portable. This package is designed to be useful to statisticians and machine learning researchers for solving a wide range of problems.

  17. THE ANALYSIS OF PARTIAL DISCHARGE (PD FROM ELECTRICAL TREEING IN LINEAR LOW DENSITY POLYETHYLENE (LLDPE AND HIGH DENSITY POLYETHYLENE (HDPE

    Hermawan Hermawan

    2012-02-01

    Full Text Available Recently, the transmission of electric energy has been developed by insulated cable. The suitable materialas an insulated cable is LLDPE and HDPE. In order to understand the quality of insulation system, themeasuring of PD has done. PD could begin completely insulation failure (breakdown. Therefore, it is veryimportant to understand the characteristic of PD and the enclose event on it, because PD is a main factorwhich caused insulation failure.This paper presents the result of PD measurement in the laboratory that used needle-plane electrode. Itwas supported by equipments such as osiloskop Digital GDS 2104 GW Instek, HPF, and RC detector.Polymer sample that used in this research is LLDPE (Linier Low Density Polyethylene and HDPE with 20x 4 x 25 mm3 dimension in each. Needle was made by steel (length 50 mm and diameter 1.15 mm, it wasstick to the polymer material. The distance between needle to the plane is 5 mm. The applied voltage foreach sample was 16 kVrms, 18 kVrms, 20 kVrms and 22 kVrms. The Taking of PD data was done in thefirst minute, 10th minute, 20th and so on until 180th minute.The measurement result shows that the characteristic of PD number and maximum charge as a function oftime and as a function of applied voltage inclined increasing both on LLDPE and HDPE. But, PD intensityin HDPE is higher than LLDPE.

  18. Dual linear structured support vector machine tracking method via scale correlation filter

    Li, Weisheng; Chen, Yanquan; Xiao, Bin; Feng, Chen

    2018-01-01

    Adaptive tracking-by-detection methods based on structured support vector machine (SVM) performed well on recent visual tracking benchmarks. However, these methods did not adopt an effective strategy of object scale estimation, which limits the overall tracking performance. We present a tracking method based on a dual linear structured support vector machine (DLSSVM) with a discriminative scale correlation filter. The collaborative tracker comprised of a DLSSVM model and a scale correlation filter obtains good results in tracking target position and scale estimation. The fast Fourier transform is applied for detection. Extensive experiments show that our tracking approach outperforms many popular top-ranking trackers. On a benchmark including 100 challenging video sequences, the average precision of the proposed method is 82.8%.

  19. Non-linear response of electrode-electrolyte interface at high current density

    Ruiz, G.A.; Felice, C.J.; Valentinuzzi, M.E.

    2005-01-01

    A distributed parameter non-linear circuit is presented as fractal model of an electrode-electrolyte interface. It includes the charge transfer resistance and the double layer capacitance at each fractal level. The circuit explains the linear behavior of its series equivalent resistance R eq with signals of amplitudes eq Fourier spectrum. As a consequence, both the equivalent resistance and reactance drop with voltage, facts reported experimentally by other authors

  20. Self-consistent field theory based molecular dynamics with linear system-size scaling

    Richters, Dorothee [Institute of Mathematics and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz (Germany); Kühne, Thomas D., E-mail: kuehne@uni-mainz.de [Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz (Germany); Technical and Macromolecular Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn (Germany)

    2014-04-07

    We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

  1. Molecular and vibrational structure of diphenylether and its 4,4' -dibromo derivative. Infrared linear dichroism spectroscopy and density functional theory calculations

    Eriksen, Troels K; Karlsen, Eva; Spanget-Larsen, Jens

    2015-01-01

    The title compounds were investigated by means of Linear Dichroism (LD) IR spectroscopy on samples partially aligned in uniaxially stretched low-density polyethylene and by density functional theory calculations. Satisfactory overall agreement between observed and calculated vibrational wavenumbers...

  2. Performance of Linear and Nonlinear Two-Leaf Light Use Efficiency Models at Different Temporal Scales

    Wu, Xiaocui; Ju, Weimin; Zhou, Yanlian

    2015-01-01

    The reliable simulation of gross primary productivity (GPP) at various spatial and temporal scales is of significance to quantifying the net exchange of carbon between terrestrial ecosystems and the atmosphere. This study aimed to verify the ability of a nonlinear two-leaf model (TL-LUEn), a linear...... two-leaf model (TL-LUE), and a big-leaf light use efficiency model (MOD17) to simulate GPP at half-hourly, daily and 8-day scales using GPP derived from 58 eddy-covariance flux sites in Asia, Europe and North America as benchmarks. Model evaluation showed that the overall performance of TL...

  3. Linear-chain model to explain density of states and Tsub(c) changes with atomic ordering

    Junod, A.

    1978-01-01

    The effect of long-range atomic order on the electronic density of states has been recalculated for the A15-type structure within the linear-chain model. It is found that a defect concentration c reduces the density of states at the Fermi level by a factor (1 + c/c 0 )(c/c 0 ) -3 [ln(1 + c/c 0 )] 3 . This result is in qualitative agreement with experimental data on the specific heat, magnetic susceptibility and superconducting transition temperature of V 3 Au. (author)

  4. Impact of the pedestal plasma density on dynamics of edge localized mode crashes and energy loss scaling

    Xu, X. Q., E-mail: xxu@llnl.gov [Lawrence Livermore National Laboratory, Livermore, California 94551 (United States); Ma, J. F. [Lawrence Livermore National Laboratory, Livermore, California 94551 (United States); Institute for Fusion Studies, University of Texas, Austin, Texas 78712 (United States); Li, G. Q. [Lawrence Livermore National Laboratory, Livermore, California 94551 (United States); Institute of Plasma Physics, Chinese Academy of Sciences, Hefei (China)

    2014-12-15

    The latest BOUT++ studies show an emerging understanding of dynamics of edge localized mode (ELM) crashes and the consistent collisionality scaling of ELM energy losses with the world multi-tokamak database. A series of BOUT++ simulations are conducted to investigate the scaling characteristics of the ELM energy losses vs collisionality via a density scan. Linear results demonstrate that as the pedestal collisionality decreases, the growth rate of the peeling-ballooning modes decreases for high n but increases for low n (1 < n < 5), therefore the width of the growth rate spectrum γ(n) becomes narrower and the peak growth shifts to lower n. Nonlinear BOUT++ simulations show a two-stage process of ELM crash evolution of (i) initial bursts of pressure blob and void creation and (ii) inward void propagation. The inward void propagation stirs the top of pedestal plasma and yields an increasing ELM size with decreasing collisionality after a series of micro-bursts. The pedestal plasma density plays a major role in determining the ELM energy loss through its effect on the edge bootstrap current and ion diamagnetic stabilization. The critical trend emerges as a transition (1) linearly from ballooning-dominated states at high collisionality to peeling-dominated states at low collisionality with decreasing density and (2) nonlinearly from turbulence spreading dynamics at high collisionality into avalanche-like dynamics at low collisionality.

  5. The large-scale gravitational bias from the quasi-linear regime.

    Bernardeau, F.

    1996-08-01

    It is known that in gravitational instability scenarios the nonlinear dynamics induces non-Gaussian features in cosmological density fields that can be investigated with perturbation theory. Here, I derive the expression of the joint moments of cosmological density fields taken at two different locations. The results are valid when the density fields are filtered with a top-hat filter window function, and when the distance between the two cells is large compared to the smoothing length. In particular I show that it is possible to get the generating function of the coefficients C_p,q_ defined by _c_=C_p,q_ ^p+q-2^ where δ({vec}(x)) is the local smoothed density field. It is then possible to reconstruct the joint density probability distribution function (PDF), generalizing for two points what has been obtained previously for the one-point density PDF. I discuss the validity of the large separation approximation in an explicit numerical Monte Carlo integration of the C_2,1_ parameter as a function of |{vec}(x)_1_-{vec}(x)_2_|. A straightforward application is the calculation of the large-scale ``bias'' properties of the over-dense (or under-dense) regions. The properties and the shape of the bias function are presented in details and successfully compared with numerical results obtained in an N-body simulation with CDM initial conditions.

  6. Modeling of the thermal physical process and study on the reliability of linear energy density for selective laser melting

    Xiang, Zhaowei; Yin, Ming; Dong, Guanhua; Mei, Xiaoqin; Yin, Guofu

    2018-06-01

    A finite element model considering volume shrinkage with powder-to-dense process of powder layer in selective laser melting (SLM) is established. Comparison between models that consider and do not consider volume shrinkage or powder-to-dense process is carried out. Further, parametric analysis of laser power and scan speed is conducted and the reliability of linear energy density as a design parameter is investigated. The results show that the established model is an effective method and has better accuracy allowing for the temperature distribution, and the length and depth of molten pool. The maximum temperature is more sensitive to laser power than scan speed. The maximum heating rate and cooling rate increase with increasing scan speed at constant laser power and increase with increasing laser power at constant scan speed as well. The simulation results and experimental result reveal that linear energy density is not always reliable using as a design parameter in the SLM.

  7. Preparation and tensile properties of linear low density polyethylene/rambutan peels (Nephelium chryseum Blum.) flour blends

    Nadhirah, A. Ainatun.; Sam, S. T.; Noriman, N. Z.; Voon, C. H.; Samera, S. S.

    2015-05-01

    The effect of rambutan peels flour (RPF) content on the tensile properties of linear low density polyethylene filled with rambutan peel flour was studied. RPF was melt blended with linear low-density polyethylene (LLDPE). LLDPE/RPF blends were prepared by using internal mixer (brabender) at 160 °C with the flour content ranged from 0 to 15 wt%. The tensile properties were tested by using a universal testing machine (UTM) according to ASTM D638. The highest tensile strength was observed for pure LLDPE while the tensile strength LLDPE/RPF decreased gradually with the addition of rambutan peels flour content from 0% to 15%. Young's modulus of 63 µm to 250 µm rambutan peels blends with LLDPE with the fiber loading of 0 - 15 wt% increased with increasing fiber loading.

  8. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

    Pavanello, Michele [Department of Chemistry, Rutgers University, Newark, New Jersey 07102-1811 (United States); Van Voorhis, Troy [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Visscher, Lucas [Amsterdam Center for Multiscale Modeling, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Neugebauer, Johannes [Theoretische Organische Chemie, Organisch-Chemisches Institut der Westfaelischen Wilhelms-Universitaet Muenster, Corrensstrasse 40, 48149 Muenster (Germany)

    2013-02-07

    Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

  9. Investigation of electrodes under flow of a submicrosecond current pulse with linear density up to 3 MA/cm

    Branitskii, A. V.; Grabovskii, E. V.; Dzhangobegov, V. V.; Laukhin, Ya. N.; Mitrofanov, K. N.; Oleinik, G. M.; Sasorov, P. V.; Tkachenko, S. I.; Frolov, I. N.

    2016-01-01

    The states of current-carrying elements at the transmission of megaampere current into load are studied. It is determined that the expansion velocity of plasma generated at the outer surface of cylindrical tubes produced of stainless steel, at flowing through them of submicrosecond current pulses with linear density of 3 MA/cm is 5.5 km/s. The evolution of various modes of instability is analyzed.

  10. Characterization of high density SiPM non-linearity and energy resolution for prompt gamma imaging applications

    Regazzoni, V.; Acerbi, F.; Cozzi, G.; Ferri, A.; Fiorini, C.; Paternoster, G.; Piemonte, C.; Rucatti, D.; Zappalà, G.; Zorzi, N.; Gola, A.

    2017-07-01

    Fondazione Bruno Kessler (FBK) (Trento, Italy) has recently introduced High Density (HD) and Ultra High-Density (UHD) SiPMs, featuring very small micro-cell pitch. The high cell density is a very important factor to improve the linearity of the SiPM in high-dynamic-range applications, such as the scintillation light readout in high-energy gamma-ray spectroscopy and in prompt gamma imaging for proton therapy. The energy resolution at high energies is a trade-off between the excess noise factor caused by the non-linearity of the SiPM and the photon detection efficiency of the detector. To study these effects, we developed a new setup that simulates the LYSO light emission in response to gamma photons up to 30 MeV, using a pulsed light source. We measured the non-linearity and energy resolution vs. energy of the FBK RGB-HD e RGB-UHD SiPM technologies. We considered five different cell sizes, ranging from 10 μm up to 25 μm. With the UHD technology we were able to observe a remarkable reduction of the SiPM non-linearity, less than 5% at 5 MeV with 10 μm cells, which should be compared to a non-linearity of 50% with 25 μm-cell HD-SiPMs. With the same setup, we also measured the different components of the energy resolution (intrinsic, statistical, detector and electronic noise) vs. cell size, over-voltage and energy and we separated the different sources of excess noise factor.

  11. Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory

    Vashishta P.

    2011-05-01

    Full Text Available A linear-scaling algorithm based on a divide-and-conquer (DC scheme is designed to perform large-scale molecular-dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT. This scheme is applied to the thermite reaction at an Al/Fe2O3 interface. It is found that mass diffusion and reaction rate at the interface are enhanced by a concerted metal-oxygen flip mechanism. Preliminary simulations are carried out for an aluminum particle in water based on the conventional DFT, as a target system for large-scale DC-DFT simulations. A pair of Lewis acid and base sites on the aluminum surface preferentially catalyzes hydrogen production in a low activation-barrier mechanism found in the simulations

  12. Modeling of the thermal physical process and study on the reliability of linear energy density for selective laser melting

    Zhaowei Xiang

    2018-06-01

    Full Text Available A finite element model considering volume shrinkage with powder-to-dense process of powder layer in selective laser melting (SLM is established. Comparison between models that consider and do not consider volume shrinkage or powder-to-dense process is carried out. Further, parametric analysis of laser power and scan speed is conducted and the reliability of linear energy density as a design parameter is investigated. The results show that the established model is an effective method and has better accuracy allowing for the temperature distribution, and the length and depth of molten pool. The maximum temperature is more sensitive to laser power than scan speed. The maximum heating rate and cooling rate increase with increasing scan speed at constant laser power and increase with increasing laser power at constant scan speed as well. The simulation results and experimental result reveal that linear energy density is not always reliable using as a design parameter in the SLM. Keywords: Selective laser melting, Volume shrinkage, Powder-to-dense process, Numerical modeling, Thermal analysis, Linear energy density

  13. The validity of the density scaling method in primary electron transport for photon and electron beams

    Woo, M.K.; Cunningham, J.R.

    1990-01-01

    In the convolution/superposition method of photon beam dose calculations, inhomogeneities are usually handled by using some form of scaling involving the relative electron densities of the inhomogeneities. In this paper the accuracy of density scaling as applied to primary electrons generated in photon interactions is examined. Monte Carlo calculations are compared with density scaling calculations for air and cork slab inhomogeneities. For individual primary photon kernels as well as for photon interactions restricted to a thin layer, the results can differ significantly, by up to 50%, between the two calculations. However, for realistic photon beams where interactions occur throughout the whole irradiated volume, the discrepancies are much less severe. The discrepancies for the kernel calculation are attributed to the scattering characteristics of the electrons and the consequent oversimplified modeling used in the density scaling method. A technique called the kernel integration technique is developed to analyze the general effects of air and cork inhomogeneities. It is shown that the discrepancies become significant only under rather extreme conditions, such as immediately beyond the surface after a large air gap. In electron beams all the primary electrons originate from the surface of the phantom and the errors caused by simple density scaling can be much more significant. Various aspects relating to the accuracy of density scaling for air and cork slab inhomogeneities are discussed

  14. A generalized variational algebra and conserved densities for linear evolution equations

    Abellanas, L.; Galindo, A.

    1978-01-01

    The symbolic algebra of Gel'fand and Dikii is generalized to the case of n variables. Using this algebraic approach a rigorous characterization of the polynomial kernel of the variational derivative is given. This is applied to classify all the conservation laws for linear polynomial evolution equations of arbitrary order. (Auth.)

  15. Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory

    Savizi, Iman Shahidi Pour; Janik, Michael J.

    2011-01-01

    ) electrode potential. Four models of the electrode potential are used including a simple vacuum slab model, an applied electric field model with and without the inclusion of a solvating water bi-layer, and the double reference model. The linear sweep

  16. A Method to Simulate Linear Stability of Impulsively Accelerated Density Interfaces in Ideal-MHD and Gas Dynamics

    Samtaney, Ravi

    2009-01-01

    We present a numerical method to solve the linear stability of impulsively accelerated density interfaces in two dimensions such as those arising in the Richtmyer-Meshkov instability. The method uses an Eulerian approach, and is based on an unwind method to compute the temporally evolving base state and a flux vector splitting method for the perturbations. The method is applicable to either gas dynamics or magnetohydrodynamics. Numerical examples are presented for cases in which a hydrodynamic shock interacts with a single or double density interface, and a doubly shocked single density interface. Convergence tests show that the method is spatially second order accurate for smooth flows, and between first and second order accurate for flows with shocks

  17. Developing Density of Laser-Cooled Neutral Atoms and Molecules in a Linear Magnetic Trap

    Velasquez, Joe, III; Walstrom, Peter; di Rosa, Michael

    2013-05-01

    In this poster we show that neutral particle injection and accumulation using laser-induced spin flips may be used to form dense ensembles of ultracold magnetic particles, i.e., laser-cooled paramagnetic atoms and molecules. Particles are injected in a field-seeking state, are switched by optical pumping to a field-repelled state, and are stored in the minimum-B trap. The analogous process in high-energy charged-particle accumulator rings is charge-exchange injection using stripper foils. The trap is a linear array of sextupoles capped by solenoids. Particle-tracking calculations and design of our linear accumulator along with related experiments involving 7Li will be presented. We test these concepts first with atoms in preparation for later work with selected molecules. Finally, we present our preliminary results with CaH, our candidate molecule for laser cooling. This project is funded by the LDRD program of Los Alamos National Laboratory.

  18. Linear perturbation theory for tidal streams and the small-scale CDM power spectrum

    Bovy, Jo; Erkal, Denis; Sanders, Jason L.

    2017-04-01

    Tidal streams in the Milky Way are sensitive probes of the population of low-mass dark matter subhaloes predicted in cold dark matter (CDM) simulations. We present a new calculus for computing the effect of subhalo fly-bys on cold streams based on the action-angle representation of streams. The heart of this calculus is a line-of-parallel-angle approach that calculates the perturbed distribution function of a stream segment by undoing the effect of all relevant impacts. This approach allows one to compute the perturbed stream density and track in any coordinate system in minutes for realizations of the subhalo distribution down to 105 M⊙, accounting for the stream's internal dispersion and overlapping impacts. We study the statistical properties of density and track fluctuations with large suites of simulations of the effect of subhalo fly-bys. The one-dimensional density and track power spectra along the stream trace the subhalo mass function, with higher mass subhaloes producing power only on large scales, while lower mass subhaloes cause structure on smaller scales. We also find significant density and track bispectra that are observationally accessible. We further demonstrate that different projections of the track all reflect the same pattern of perturbations, facilitating their observational measurement. We apply this formalism to data for the Pal 5 stream and make a first rigorous determination of 10^{+11}_{-6} dark matter subhaloes with masses between 106.5 and 109 M⊙ within 20 kpc from the Galactic centre [corresponding to 1.4^{+1.6}_{-0.9} times the number predicted by CDM-only simulations or to fsub(r matter is clumpy on the smallest scales relevant for galaxy formation.

  19. Design Considerations and Validation of Tenth Value Layer Used for a Medical Linear Accelerator Bunker Using High Density Concrete

    Peet, Deborah; Horton, Patrick; Jones, Matthew; Ramsdale, Malcolm

    2006-01-01

    A bunker for the containment and medical use of 10 MV and 6 MV X-rays from a linear accelerator was designed to be added on to four existing bunkers. Space was limited and the walls of the bunker were built using Magnadense, a high density aggregate mined in Sweden and imported into the UK by Minelco Minerals Ltd. The density was specified by the user to be a minimum of 3800 kg/m 3 . This reduced the thickness of primary and secondary shielding over that required using standard concrete. Standard concrete (density 2350 kg/m 3 ) was used for the roof of the bunker. No published data for the tenth value layer (T.V.L.) of the high density concrete were available and values of T.V.L. were derived from those for standard concrete using the ratio of density. Calculations of wall thickness along established principles using normal assumptions and dose constraints resulted in a design with minimum primary wall barriers of 1500 mm and secondary barriers of between 800 mm and 1000 mm of high density concrete. Following construction, measurements were made of the dose rates outside the shielding thereby allowing estimates of the T.V.L. of the material for 6 and 10 MV X-rays. The instantaneous dose rates outside the primary barrier walls were calculated to be less than 6 x 10 -6 Sv/hr but on measurement were found to be more than a factor of 4 times lower than this. Calculations were reviewed and the T.V.L. was found to be 12% greater than that required to achieve the measured dose rate. On the roof, the instantaneous dose rate at the primary barrier was measured to be within 3% of that predicted using the published values of T.V.L. for standard concrete. Sample cubes of standard and high density concrete poured during construction showed that the density of the standard concrete in the roof was close to that used in the design whereas the physical density of Magnadense concrete was on average 5% higher than that specified. In conclusion, values of T.V.L. for the high density

  20. Linear and Nonlinear Optical Properties of Micrometer-Scale Gold Nanoplates

    Liu Xiao-Lan; Peng Xiao-Niu; Yang Zhong-Jian; Li Min; Zhou Li

    2011-01-01

    Micrometer-scale gold nanoplates have been synthesized in high yield through a polyol process. The morphology, crystal structure and linear optical extinction of the gold nanoplates have been characterized. These gold nanoplates are single-crystalline with triangular, truncated triangular and hexagonal shapes, exhibiting strong surface plasmon resonance (SPR) extinction in the visible and near-infrared (NIR) region. The linear optical properties of gold nanoplates are also investigated by theoretical calculations. We further investigate the nonlinear optical properties of the gold nanoplates in solution by Z-scan technique. The nonlinear absorption (NLA) coefficient and nonlinear refraction (NLR) index are measured to be 1.18×10 2 cm/GW and −1.04×10 −3 cm 2 /GW, respectively. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  1. Linear-scaling implementation of the direct random-phase approximation

    Kállay, Mihály

    2015-01-01

    We report the linear-scaling implementation of the direct random-phase approximation (dRPA) for closed-shell molecular systems. As a bonus, linear-scaling algorithms are also presented for the second-order screened exchange extension of dRPA as well as for the second-order Møller–Plesset (MP2) method and its spin-scaled variants. Our approach is based on an incremental scheme which is an extension of our previous local correlation method [Rolik et al., J. Chem. Phys. 139, 094105 (2013)]. The approach extensively uses local natural orbitals to reduce the size of the molecular orbital basis of local correlation domains. In addition, we also demonstrate that using natural auxiliary functions [M. Kállay, J. Chem. Phys. 141, 244113 (2014)], the size of the auxiliary basis of the domains and thus that of the three-center Coulomb integral lists can be reduced by an order of magnitude, which results in significant savings in computation time. The new approach is validated by extensive test calculations for energies and energy differences. Our benchmark calculations also demonstrate that the new method enables dRPA calculations for molecules with more than 1000 atoms and 10 000 basis functions on a single processor

  2. Universal Linear Scaling of Permeability and Time for Heterogeneous Fracture Dissolution

    Wang, L.; Cardenas, M. B.

    2017-12-01

    Fractures are dynamically changing over geological time scale due to mechanical deformation and chemical reactions. However, the latter mechanism remains poorly understood with respect to the expanding fracture, which leads to a positively coupled flow and reactive transport processes, i.e., as a fracture expands, so does its permeability (k) and thus flow and reactive transport processes. To unravel this coupling, we consider a self-enhancing process that leads to fracture expansion caused by acidic fluid, i.e., CO2-saturated brine dissolving calcite fracture. We rigorously derive a theory, for the first time, showing that fracture permeability increases linearly with time [Wang and Cardenas, 2017]. To validate this theory, we resort to the direct simulation that solves the Navier-Stokes and Advection-Diffusion equations with a moving mesh according to the dynamic dissolution process in two-dimensional (2D) fractures. We find that k slowly increases first until the dissolution front breakthrough the outbound when we observe a rapid k increase, i.e., the linear time-dependence of k occurs. The theory agrees well with numerical observations across a broad range of Peclet and Damkohler numbers through homogeneous and heterogeneous 2D fractures. Moreover, the theory of linear scaling relationship between k and time matches well with experimental observations of three-dimensional (3D) fractures' dissolution. To further attest to our theory's universality for 3D heterogeneous fractures across a broad range of roughness and correlation length of aperture field, we develop a depth-averaged model that simulates the process-based reactive transport. The simulation results show that, regardless of a wide variety of dissolution patterns such as the presence of dissolution fingers and preferential dissolution paths, the linear scaling relationship between k and time holds. Our theory sheds light on predicting permeability evolution in many geological settings when the self

  3. Decentralized State-Observer-Based Traffic Density Estimation of Large-Scale Urban Freeway Network by Dynamic Model

    Yuqi Guo

    2017-08-01

    Full Text Available In order to estimate traffic densities in a large-scale urban freeway network in an accurate and timely fashion when traffic sensors do not cover the freeway network completely and thus only local measurement data can be utilized, this paper proposes a decentralized state observer approach based on a macroscopic traffic flow model. Firstly, by using the well-known cell transmission model (CTM, the urban freeway network is modeled in the way of distributed systems. Secondly, based on the model, a decentralized observer is designed. With the help of the Lyapunov function and S-procedure theory, the observer gains are computed by using linear matrix inequality (LMI technique. So, the traffic densities of the whole road network can be estimated by the designed observer. Finally, this method is applied to the outer ring of the Beijing’s second ring road and experimental results demonstrate the effectiveness and applicability of the proposed approach.

  4. Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

    Bates, Kevin R.; Daniels, Andrew D.; Scuseria, Gustavo E.

    1998-01-01

    We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

  5. Density and spin linear response of atomic Fermi superfluids with population imbalance in the BCS–BEC crossover

    Guo, Hao; Li, Yang; He, Yan; Chien, Chih-Chun

    2014-01-01

    We present a theoretical study of the density and spin (representing the two components) linear response of Fermi superfluids with tunable attractive interactions and population imbalance. In both linear response theories, we find that the fluctuations of the order parameter must be treated on equal footing with the gauge transformations associated with the symmetries of the Hamiltonian so that important constraints including various sum rules can be satisfied. Both theories can be applied to the whole BCS–Bose–Einstein condensation crossover. The spin linear responses are qualitatively different with and without population imbalance because collective-mode effects from the fluctuations of the order parameter survive in the presence of population imbalance, even though the associated symmetry is not broken by the order parameter. Since a polarized superfluid becomes unstable at low temperatures in the weak and intermediate coupling regimes, we found that the density and spin susceptibilities diverge as the system approaches the unstable regime, but the emergence of phase separation preempts the divergence. (paper)

  6. Design and analysis of tubular permanent magnet linear generator for small-scale wave energy converter

    Kim, Jeong-Man; Koo, Min-Mo; Jeong, Jae-Hoon; Hong, Keyyong; Cho, Il-Hyoung; Choi, Jang-Young

    2017-05-01

    This paper reports the design and analysis of a tubular permanent magnet linear generator (TPMLG) for a small-scale wave-energy converter. The analytical field computation is performed by applying a magnetic vector potential and a 2-D analytical model to determine design parameters. Based on analytical solutions, parametric analysis is performed to meet the design specifications of a wave-energy converter (WEC). Then, 2-D FEA is employed to validate the analytical method. Finally, the experimental result confirms the predictions of the analytical and finite element analysis (FEA) methods under regular and irregular wave conditions.

  7. Elongation cutoff technique armed with quantum fast multipole method for linear scaling.

    Korchowiec, Jacek; Lewandowski, Jakub; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko

    2009-11-30

    A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme. Copyright 2009 Wiley Periodicals, Inc.

  8. A critical oscillation constant as a variable of time scales for half-linear dynamic equations

    Řehák, Pavel

    2010-01-01

    Roč. 60, č. 2 (2010), s. 237-256 ISSN 0139-9918 R&D Projects: GA AV ČR KJB100190701 Institutional research plan: CEZ:AV0Z10190503 Keywords : dynamic equation * time scale * half-linear equation * (non)oscillation criteria * Hille-Nehari criteria * Kneser criteria * critical constant * oscillation constant * Hardy inequality Subject RIV: BA - General Mathematics Impact factor: 0.316, year: 2010 http://link.springer.com/article/10.2478%2Fs12175-010-0009-7

  9. Minimization of Linear Functionals Defined on| Solutions of Large-Scale Discrete Ill-Posed Problems

    Elden, Lars; Hansen, Per Christian; Rojas, Marielba

    2003-01-01

    The minimization of linear functionals de ned on the solutions of discrete ill-posed problems arises, e.g., in the computation of con dence intervals for these solutions. In 1990, Elden proposed an algorithm for this minimization problem based on a parametric-programming reformulation involving...... the solution of a sequence of trust-region problems, and using matrix factorizations. In this paper, we describe MLFIP, a large-scale version of this algorithm where a limited-memory trust-region solver is used on the subproblems. We illustrate the use of our algorithm in connection with an inverse heat...

  10. Temperature dependence of mode conversion in warm, unmagnetized plasmas with a linear density profile

    Yu, Dae Jung; Lee, Dong-Hun [School of Space Research, Kyung Hee University, Yongin (Korea, Republic of); Kim, Kihong [Division of Energy Systems Research, Ajou University, Suwon (Korea, Republic of)

    2013-06-15

    We study theoretically the linear mode conversion between electromagnetic waves and Langmuir waves in warm, stratified, and unmagnetized plasmas, using a numerically precise calculation based on the invariant imbedding method. We verify that the principle of reciprocity for the forward and backward mode conversion coefficients holds precisely regardless of temperature. We also find that the temperature dependence of the mode conversion coefficient is substantially stronger than that previously reported. Depending on the wave frequency and the incident angle, the mode conversion coefficient is found to increase or decrease with the increase of temperature.

  11. Performance of Linear and Nonlinear Two-Leaf Light Use Efficiency Models at Different Temporal Scales

    Xiaocui Wu

    2015-02-01

    Full Text Available The reliable simulation of gross primary productivity (GPP at various spatial and temporal scales is of significance to quantifying the net exchange of carbon between terrestrial ecosystems and the atmosphere. This study aimed to verify the ability of a nonlinear two-leaf model (TL-LUEn, a linear two-leaf model (TL-LUE, and a big-leaf light use efficiency model (MOD17 to simulate GPP at half-hourly, daily and 8-day scales using GPP derived from 58 eddy-covariance flux sites in Asia, Europe and North America as benchmarks. Model evaluation showed that the overall performance of TL-LUEn was slightly but not significantly better than TL-LUE at half-hourly and daily scale, while the overall performance of both TL-LUEn and TL-LUE were significantly better (p < 0.0001 than MOD17 at the two temporal scales. The improvement of TL-LUEn over TL-LUE was relatively small in comparison with the improvement of TL-LUE over MOD17. However, the differences between TL-LUEn and MOD17, and TL-LUE and MOD17 became less distinct at the 8-day scale. As for different vegetation types, TL-LUEn and TL-LUE performed better than MOD17 for all vegetation types except crops at the half-hourly scale. At the daily and 8-day scales, both TL-LUEn and TL-LUE outperformed MOD17 for forests. However, TL-LUEn had a mixed performance for the three non-forest types while TL-LUE outperformed MOD17 slightly for all these non-forest types at daily and 8-day scales. The better performance of TL-LUEn and TL-LUE for forests was mainly achieved by the correction of the underestimation/overestimation of GPP simulated by MOD17 under low/high solar radiation and sky clearness conditions. TL-LUEn is more applicable at individual sites at the half-hourly scale while TL-LUE could be regionally used at half-hourly, daily and 8-day scales. MOD17 is also an applicable option regionally at the 8-day scale.

  12. Scaling versus asymptotic scaling in the non-linear σ-model in 2D. Continuum version

    Flyvbjerg, H.

    1990-01-01

    The two-point function of the O(N)-symmetric non-linear σ-model in two dimensions is large-N expanded and renormalized, neglecting terms of O(1/N 2 ). At finite cut-off, universal, analytical expressions relate the magnetic susceptibility and the dressed mass to the bare coupling. Removing the cut-off, a similar relation gives the renormalized coupling as a function of the mass gap. In the weak-coupling limit these relations reproduce the results of renormalization group improved weak-coupling perturbation theory to two-loop order. The constant left unknown, when the renormalization group is integrated, is determined here. The approach to asymptotic scaling is studied for various values of N. (orig.)

  13. Recent advances toward a general purpose linear-scaling quantum force field.

    Giese, Timothy J; Huang, Ming; Chen, Haoyuan; York, Darrin M

    2014-09-16

    Conspectus There is need in the molecular simulation community to develop new quantum mechanical (QM) methods that can be routinely applied to the simulation of large molecular systems in complex, heterogeneous condensed phase environments. Although conventional methods, such as the hybrid quantum mechanical/molecular mechanical (QM/MM) method, are adequate for many problems, there remain other applications that demand a fully quantum mechanical approach. QM methods are generally required in applications that involve changes in electronic structure, such as when chemical bond formation or cleavage occurs, when molecules respond to one another through polarization or charge transfer, or when matter interacts with electromagnetic fields. A full QM treatment, rather than QM/MM, is necessary when these features present themselves over a wide spatial range that, in some cases, may span the entire system. Specific examples include the study of catalytic events that involve delocalized changes in chemical bonds, charge transfer, or extensive polarization of the macromolecular environment; drug discovery applications, where the wide range of nonstandard residues and protonation states are challenging to model with purely empirical MM force fields; and the interpretation of spectroscopic observables. Unfortunately, the enormous computational cost of conventional QM methods limit their practical application to small systems. Linear-scaling electronic structure methods (LSQMs) make possible the calculation of large systems but are still too computationally intensive to be applied with the degree of configurational sampling often required to make meaningful comparison with experiment. In this work, we present advances in the development of a quantum mechanical force field (QMFF) suitable for application to biological macromolecules and condensed phase simulations. QMFFs leverage the benefits provided by the LSQM and QM/MM approaches to produce a fully QM method that is able to

  14. Linear and Non-linear Numerical Sea-keeping Evaluation of a Fast Monohull Ferry Compared to Full Scale Measurements

    Wang, Zhaohui; Folsø, Rasmus; Bondini, Francesca

    1999-01-01

    , full-scale measurements have been performed on board a 128 m monohull fast ferry. This paper deals with the results from these full-scale measurements. The primary results considered are pitch motion, midship vertical bending moment and vertical acceleration at the bow. Previous comparisons between...

  15. Influence of linear-energy-dependent density of states on two-band superconductors: Three-square-well model approach

    Ogbuu, O.A.; Abah, O.C.; Asomba, G.C.; Okoye, C.M.I.

    2011-01-01

    We derived the transition temperature and the isotope exponent of two-band superconductor. We employed Bogoliubov-Valatin formalism assuming a three-square-well potential. The effect of linear-energy-dependent electronic DOS in superconductors is considered. The relevance of the studies to MgB 2 is analyzed. We have derived the expressions for the transition temperature and the isotope effect exponent within the framework of Bogoliubov-Valatin two-band formalism using a linear-energy-dependent electronic density of states assuming a three-square-well potentials model. Our results show that the approach could be used to account for a wide range of values of the transition temperature and isotope effect exponent. The relevance of the present calculations to MgB 2 is analyzed.

  16. Small-scale density variations in the lunar crust revealed by GRAIL

    Jansen, J. C.; Andrews-Hanna, J. C.; Li, Y.; Lucey, P. G.; Taylor, G. J.; Goossens, S.; Lemoine, F. G.; Mazarico, E.; Head, J. W.; Milbury, C.; Kiefer, W. S.; Soderblom, J. M.; Zuber, M. T.

    2017-07-01

    Data from the Gravity Recovery and Interior Laboratory (GRAIL) mission have revealed that ∼98% of the power of the gravity signal of the Moon at high spherical harmonic degrees correlates with the topography. The remaining 2% of the signal, which cannot be explained by topography, contains information about density variations within the crust. These high-degree Bouguer gravity anomalies are likely caused by small-scale (10‧s of km) shallow density variations. Here we use gravity inversions to model the small-scale three-dimensional variations in the density of the lunar crust. Inversion results from three non-descript areas yield shallow density variations in the range of 100-200 kg/m3. Three end-member scenarios of variations in porosity, intrusions into the crust, and variations in bulk crustal composition were tested as possible sources of the density variations. We find that the density anomalies can be caused entirely by changes in porosity. Characteristics of density anomalies in the South Pole-Aitken basin also support porosity as a primary source of these variations. Mafic intrusions into the crust could explain many, but not all of the anomalies. Additionally, variations in crustal composition revealed by spectral data could only explain a small fraction of the density anomalies. Nevertheless, all three sources of density variations likely contribute. Collectively, results from this study of GRAIL gravity data, combined with other studies of remote sensing data and lunar samples, show that the lunar crust exhibits variations in density by ± 10% over scales ranging from centimeters to 100‧s of kilometers.

  17. Small-Scale Density Variations in the Lunar Crust Revealed by GRAIL

    Jansen, J. C.; Andrews-Hanna, J. C.; Li, Y.; Lucey, P. G.; Taylor, G. J.; Goossens, S.; Lemoine, F. G.; Mazarico, E.; Head, J. W., III; Milbury, C.; hide

    2017-01-01

    Data from the Gravity Recovery and Interior Laboratory (GRAIL) mission have revealed that approximately 98 percent of the power of the gravity signal of the Moon at high spherical harmonic degrees correlates with the topography. The remaining 2 percent of the signal, which cannot be explained by topography, contains information about density variations within the crust. These high-degree Bouguer gravity anomalies are likely caused by small-scale (10's of km) shallow density variations. Here we use gravity inversions to model the small-scale three-dimensional variations in the density of the lunar crust. Inversion results from three non-descript areas yield shallow density variations in the range of 100-200 kg/m3. Three end-member scenarios of variations in porosity, intrusions into the crust, and variations in bulk crustal composition were tested as possible sources of the density variations. We find that the density anomalies can be caused entirely by changes in porosity. Characteristics of density anomalies in the South Pole-Aitken basin also support porosity as a primary source of these variations. Mafic intrusions into the crust could explain many, but not all of the anomalies. Additionally, variations in crustal composition revealed by spectral data could only explain a small fraction of the density anomalies. Nevertheless, all three sources of density variations likely contribute. Collectively, results from this study of GRAIL gravity data, combined with other studies of remote sensing data and lunar samples, show that the lunar crust exhibits variations in density by plus or minus 10 percent over scales ranging from centimeters to 100’s of kilometers.

  18. Influence of adipic acid on tensile and morphology properties of linear low density polyethylene/rambutan peels flour blends

    Nadhirah, A. A.; Sam, S. T.; Noriman, N. Z.; Ragunathan, S.; Ismail, H.

    2015-07-01

    This study investigate about the tensile and morphological properties of degradable polymer produced from linear low density polyethylene/rambutan peel flour (LLDPE/RPF) blends and adipic acid (AA) was used as a compatibilizer by varying the rambutan peel flour (RPF) amount from 0-25wt%. The samples were subjected to tensile and morphological tests. AA compatibilized showed higher strength compared to uncompatibilized blends. The Young's modulus for LLDPE/RPF blends increased with increasing flour content. However, the addition of adipic acid had reduced the Young's Modulus.

  19. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludig–Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)

    2015-11-14

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  20. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

    Hedegård, Erik D.; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan

    2015-01-01

    . To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality......We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE......-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory...

  1. Modeling Fire Occurrence at the City Scale: A Comparison between Geographically Weighted Regression and Global Linear Regression.

    Song, Chao; Kwan, Mei-Po; Zhu, Jiping

    2017-04-08

    An increasing number of fires are occurring with the rapid development of cities, resulting in increased risk for human beings and the environment. This study compares geographically weighted regression-based models, including geographically weighted regression (GWR) and geographically and temporally weighted regression (GTWR), which integrates spatial and temporal effects and global linear regression models (LM) for modeling fire risk at the city scale. The results show that the road density and the spatial distribution of enterprises have the strongest influences on fire risk, which implies that we should focus on areas where roads and enterprises are densely clustered. In addition, locations with a large number of enterprises have fewer fire ignition records, probably because of strict management and prevention measures. A changing number of significant variables across space indicate that heterogeneity mainly exists in the northern and eastern rural and suburban areas of Hefei city, where human-related facilities or road construction are only clustered in the city sub-centers. GTWR can capture small changes in the spatiotemporal heterogeneity of the variables while GWR and LM cannot. An approach that integrates space and time enables us to better understand the dynamic changes in fire risk. Thus governments can use the results to manage fire safety at the city scale.

  2. A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

    Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian

    2015-01-01

    An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r −2 instead of r −1 . The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure

  3. Large-scale dynamo action due to α fluctuations in a linear shear flow

    Sridhar, S.; Singh, Nishant K.

    2014-12-01

    We present a model of large-scale dynamo action in a shear flow that has stochastic, zero-mean fluctuations of the α parameter. This is based on a minimal extension of the Kraichnan-Moffatt model, to include a background linear shear and Galilean-invariant α-statistics. Using the first-order smoothing approximation we derive a linear integro-differential equation for the large-scale magnetic field, which is non-perturbative in the shearing rate S , and the α-correlation time τα . The white-noise case, τα = 0 , is solved exactly, and it is concluded that the necessary condition for dynamo action is identical to the Kraichnan-Moffatt model without shear; this is because white-noise does not allow for memory effects, whereas shear needs time to act. To explore memory effects we reduce the integro-differential equation to a partial differential equation, valid for slowly varying fields when τα is small but non-zero. Seeking exponential modal solutions, we solve the modal dispersion relation and obtain an explicit expression for the growth rate as a function of the six independent parameters of the problem. A non-zero τα gives rise to new physical scales, and dynamo action is completely different from the white-noise case; e.g. even weak α fluctuations can give rise to a dynamo. We argue that, at any wavenumber, both Moffatt drift and Shear always contribute to increasing the growth rate. Two examples are presented: (a) a Moffatt drift dynamo in the absence of shear and (b) a Shear dynamo in the absence of Moffatt drift.

  4. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    Appel, H.

    2007-05-01

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f xc from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the propagation

  5. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    Appel, H.

    2007-05-15

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

  6. Density scaling and quasiuniversality of flow-event statistics for athermal plastic flows

    Lerner, Edan; Bailey, Nicholas; Dyre, J. C.

    2014-01-01

    Athermal steady-state plastic flows were simulated for the Kob-Andersen binary Lennard-Jones system and its repulsive version in which the sign of the attractive terms is changed to a plus. Properties evaluated include the distributions of energy drops, stress drops, and strain intervals between...... the flow events. We show that simulations at a single density in conjunction with an equilibrium-liquid simulation at the same density allow one to predict the plastic flow-event statistics at other densities. This is done by applying the recently established “hidden scale invariance” of simple liquids...

  7. The Front-End Readout as an Encoder IC for Magneto-Resistive Linear Scale Sensors

    Trong-Hieu Tran

    2016-09-01

    Full Text Available This study proposes a front-end readout circuit as an encoder chip for magneto-resistance (MR linear scales. A typical MR sensor consists of two major parts: one is its base structure, also called the magnetic scale, which is embedded with multiple grid MR electrodes, while another is an “MR reader” stage with magnets inside and moving on the rails of the base. As the stage is in motion, the magnetic interaction between the moving stage and the base causes the variation of the magneto-resistances of the grid electrodes. In this study, a front-end readout IC chip is successfully designed and realized to acquire temporally-varying resistances in electrical signals as the stage is in motions. The acquired signals are in fact sinusoids and co-sinusoids, which are further deciphered by the front-end readout circuit via newly-designed programmable gain amplifiers (PGAs and analog-to-digital converters (ADCs. The PGA is particularly designed to amplify the signals up to full dynamic ranges and up to 1 MHz. A 12-bit successive approximation register (SAR ADC for analog-to-digital conversion is designed with linearity performance of ±1 in the least significant bit (LSB over the input range of 0.5–2.5 V from peak to peak. The chip was fabricated by the Taiwan Semiconductor Manufacturing Company (TSMC 0.35-micron complementary metal oxide semiconductor (CMOS technology for verification with a chip size of 6.61 mm2, while the power consumption is 56 mW from a 5-V power supply. The measured integral non-linearity (INL is −0.79–0.95 LSB while the differential non-linearity (DNL is −0.68–0.72 LSB. The effective number of bits (ENOB of the designed ADC is validated as 10.86 for converting the input analog signal to digital counterparts. Experimental validation was conducted. A digital decoder is orchestrated to decipher the harmonic outputs from the ADC via interpolation to the position of the moving stage. It was found that the displacement

  8. Guaiacol hydrodeoxygenation mechanism on Pt(111): insights from density functional theory and linear free energy relations.

    Lee, Kyungtae; Gu, Geun Ho; Mullen, Charles A; Boateng, Akwasi A; Vlachos, Dionisios G

    2015-01-01

    Density functional theory is used to study the adsorption of guaiacol and its initial hydrodeoxygenation (HDO) reactions on Pt(111). Previous Brønsted-Evans-Polanyi (BEP) correlations for small open-chain molecules are inadequate in estimating the reaction barriers of phenolic compounds except for the side group (methoxy) carbon-dehydrogenation. New BEP relations are established using a select group of phenolic compounds. These relations are applied to construct a potential-energy surface of guaiacol-HDO to catechol. Analysis shows that catechol is mainly produced via dehydrogenation of the methoxy functional group followed by the CHx (x<3) removal of the functional group and hydrogenation of the ring carbon, in contrast to a hypothesis of a direct demethylation path. Dehydroxylation and demethoxylation are slow, implying that phenol is likely produced from catechol but not through its direct dehydroxylation followed by aromatic carbon-ring hydrogenation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Identification and mapping of linear antibody epitopes in human serum albumin using high-density Peptide arrays.

    Lajla Bruntse Hansen

    Full Text Available We have recently developed a high-density photolithographic, peptide array technology with a theoretical upper limit of 2 million different peptides per array of 2 cm(2. Here, we have used this to perform complete and exhaustive analyses of linear B cell epitopes of a medium sized protein target using human serum albumin (HSA as an example. All possible overlapping 15-mers from HSA were synthesized and probed with a commercially available polyclonal rabbit anti-HSA antibody preparation. To allow for identification of even the weakest epitopes and at the same time perform a detailed characterization of key residues involved in antibody binding, the array also included complete single substitution scans (i.e. including each of the 20 common amino acids at each position of each 15-mer peptide. As specificity controls, all possible 15-mer peptides from bovine serum albumin (BSA and from rabbit serum albumin (RSA were included as well. The resulting layout contained more than 200.000 peptide fields and could be synthesized in a single array on a microscope slide. More than 20 linear epitope candidates were identified and characterized at high resolution i.e. identifying which amino acids in which positions were needed, or not needed, for antibody interaction. As expected, moderate cross-reaction with some peptides in BSA was identified whereas no cross-reaction was observed with peptides from RSA. We conclude that high-density peptide microarrays are a very powerful methodology to identify and characterize linear antibody epitopes, and should advance detailed description of individual specificities at the single antibody level as well as serologic analysis at the proteome-wide level.

  10. Identification and mapping of linear antibody epitopes in human serum albumin using high-density Peptide arrays.

    Hansen, Lajla Bruntse; Buus, Soren; Schafer-Nielsen, Claus

    2013-01-01

    We have recently developed a high-density photolithographic, peptide array technology with a theoretical upper limit of 2 million different peptides per array of 2 cm(2). Here, we have used this to perform complete and exhaustive analyses of linear B cell epitopes of a medium sized protein target using human serum albumin (HSA) as an example. All possible overlapping 15-mers from HSA were synthesized and probed with a commercially available polyclonal rabbit anti-HSA antibody preparation. To allow for identification of even the weakest epitopes and at the same time perform a detailed characterization of key residues involved in antibody binding, the array also included complete single substitution scans (i.e. including each of the 20 common amino acids) at each position of each 15-mer peptide. As specificity controls, all possible 15-mer peptides from bovine serum albumin (BSA) and from rabbit serum albumin (RSA) were included as well. The resulting layout contained more than 200.000 peptide fields and could be synthesized in a single array on a microscope slide. More than 20 linear epitope candidates were identified and characterized at high resolution i.e. identifying which amino acids in which positions were needed, or not needed, for antibody interaction. As expected, moderate cross-reaction with some peptides in BSA was identified whereas no cross-reaction was observed with peptides from RSA. We conclude that high-density peptide microarrays are a very powerful methodology to identify and characterize linear antibody epitopes, and should advance detailed description of individual specificities at the single antibody level as well as serologic analysis at the proteome-wide level.

  11. Experimental study of linear and nonlinear regimes of density-driven instabilities induced by CO2 dissolution in water

    Outeda, R.; D'Onofrio, A.; El Hasi, C.; Zalts, A.

    2014-01-01

    Density driven instabilities produced by CO 2 (gas) dissolution in water containing a color indicator were studied in a Hele Shaw cell. The images were analyzed and instability patterns were characterized by mixing zone temporal evolution, dispersion curves, and the growth rate for different CO 2 pressures and different color indicator concentrations. The results obtained from an exhaustive analysis of experimental data show that this system has a different behaviour in the linear regime of the instabilities (when the growth rate has a linear dependence with time), from the nonlinear regime at longer times. At short times using a color indicator to see the evolution of the pattern, the images show that the effects of both the color indicator and CO 2 pressure are of the same order of magnitude: The growth rates are similar and the wave numbers are in the same range (0–30 cm −1 ) when the system is unstable. Although in the linear regime the dynamics is affected similarly by the presence of the indicator and CO 2 pressure, in the nonlinear regime, the influence of the latter is clearly more pronounced than the effects of the color indicator

  12. Effect of cellulosic fiber scale on linear and non-linear mechanical performance of starch-based composites.

    Karimi, Samaneh; Abdulkhani, Ali; Tahir, Paridah Md; Dufresne, Alain

    2016-10-01

    Cellulosic nanofibers (NFs) from kenaf bast were used to reinforce glycerol plasticized thermoplastic starch (TPS) matrices with varying contents (0-10wt%). The composites were prepared by casting/evaporation method. Raw fibers (RFs) reinforced TPS films were prepared with the same contents and conditions. The aim of study was to investigate the effects of filler dimension and loading on linear and non-linear mechanical performance of fabricated materials. Obtained results clearly demonstrated that the NF-reinforced composites had significantly greater mechanical performance than the RF-reinforced counterparts. This was attributed to the high aspect ratio and nano dimension of the reinforcing agents, as well as their compatibility with the TPS matrix, resulting in strong fiber/matrix interaction. Tensile strength and Young's modulus increased by 313% and 343%, respectively, with increasing NF content from 0 to 10wt%. Dynamic mechanical analysis (DMA) revealed an elevational trend in the glass transition temperature of amylopectin-rich domains in composites. The most eminent record was +18.5°C shift in temperature position of the film reinforced with 8% NF. This finding implied efficient dispersion of nanofibers in the matrix and their ability to form a network and restrict mobility of the system. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Steady State Simulation of Two-Gas Phase Fluidized Bed Reactors in Series for Producing Linear Low Density Polyethylene

    Ali Farhangiyan Kashani

    2012-12-01

    Full Text Available A linear low density polyethylene (LLDPE production process, including two- fuidized bed reactors in series (FBRS and other process equipment, was completely simulated by Aspen Polymer Plus software. Fluidized bed reactors were considered as continuous stirred tank reactors (CSTR consisted of polymer and gas phases. POLY-SRK and NRTL-RK equations of state were used to describe polymer and non-polymer streams, respectively. In this simulation, a kinetic model, based on a double active site heterogeneous Ziegler-Natta catalyst was used for simulation of LLDPE process consisting of two FBRS. Simulator using this model has the capability to  predict a number of  principal characteristics of LLDPE such as melt fow index (MFI, density, polydispersity index, numerical and weight average molecular weights (Mn,Mw and copolymer molar fraction (SFRAC. The results of the simulation were compared with industrial plant data and a good agreement was observed between the predicted model and plant data. The simulation results show the relative error of about 0.59% for prediction of polymer mass fow and 2.67% and 0.04% for prediction of product MFI and density, respectively.

  14. Resistance scaling for composite fermions in the presence of a density gradient

    Stormer, H. L.; Tsui, Daniel Chee; Pan, Wei; West, Ken W.; Baldwin, K. W.; Pfeiffer, Loren N.

    2006-01-01

    The magnetoresistance, R xx , at even-denominator fractional fillings, of an ultra high quality two-dimensional electron system at T ∼ 35 mK is observed to be strictly linear in magnetic field, B. While at 35 mK R xx is dominated by the integer and fractional quantum Hall states, at T ≅ 1.2 K an almost perfect linear relationship between R xx and B emerges over the whole magnetic field range except for spikes at the integer quantum Hall states. This linear R xx cannot be understood within the Composite Fermion model, but can be explained through the existence of a density gradient in our sample

  15. Linear time algorithms to construct populations fitting multiple constraint distributions at genomic scales.

    Siragusa, Enrico; Haiminen, Niina; Utro, Filippo; Parida, Laxmi

    2017-10-09

    Computer simulations can be used to study population genetic methods, models and parameters, as well as to predict potential outcomes. For example, in plant populations, predicting the outcome of breeding operations can be studied using simulations. In-silico construction of populations with pre-specified characteristics is an important task in breeding optimization and other population genetic studies. We present two linear time Simulation using Best-fit Algorithms (SimBA) for two classes of problems where each co-fits two distributions: SimBA-LD fits linkage disequilibrium and minimum allele frequency distributions, while SimBA-hap fits founder-haplotype and polyploid allele dosage distributions. An incremental gap-filling version of previously introduced SimBA-LD is here demonstrated to accurately fit the target distributions, allowing efficient large scale simulations. SimBA-hap accuracy and efficiency is demonstrated by simulating tetraploid populations with varying numbers of founder haplotypes, we evaluate both a linear time greedy algoritm and an optimal solution based on mixed-integer programming. SimBA is available on http://researcher.watson.ibm.com/project/5669.

  16. Numerical studies of the g-hartree density functional in the Thomas-Fermi scaling limit

    Millack, T.; Weymans, G.

    1986-02-01

    Methods of finite temperature quantum field theory are used to construct the g-Hartree density functional for atoms. Low and high temperature expansions are discussed in detail. Numerical studies for atomic ground-state configurations are presented in the Thomas-Fermi-Scaling limit. (orig.)

  17. A novel linear physical model for remote sensing of snow wetness and snow density using the visible and infrared bands

    Varade, D. M.; Dikshit, O.

    2017-12-01

    Modeling and forecasting of snowmelt runoff are significant for understanding the hydrological processes in the cryosphere which requires timely information regarding snow physical properties such as liquid water content and density of snow in the topmost layer of the snowpack. Both the seasonal runoffs and avalanche forecasting are vastly dependent on the inherent physical characteristics of the snowpack which are conventionally measured by field surveys in difficult terrains at larger impending costs and manpower. With advances in remote sensing technology and the increase in the availability of satellite data, the frequency and extent of these surveys could see a declining trend in future. In this study, we present a novel approach for estimating snow wetness and snow density using visible and infrared bands that are available with most multi-spectral sensors. We define a trapezoidal feature space based on the spectral reflectance in the near infrared band and the Normalized Differenced Snow Index (NDSI), referred to as NIR-NDSI space, where dry snow and wet snow are observed in the left diagonal upper and lower right corners, respectively. The corresponding pixels are extracted by approximating the dry and wet edges which are used to develop a linear physical model to estimate snow wetness. Snow density is then estimated using the modeled snow wetness. Although the proposed approach has used Sentinel-2 data, it can be extended to incorporate data from other multi-spectral sensors. The estimated values for snow wetness and snow density show a high correlation with respect to in-situ measurements. The proposed model opens a new avenue for remote sensing of snow physical properties using multi-spectral data, which were limited in the literature.

  18. Parallel supercomputing: Advanced methods, algorithms, and software for large-scale linear and nonlinear problems

    Carey, G.F.; Young, D.M.

    1993-12-31

    The program outlined here is directed to research on methods, algorithms, and software for distributed parallel supercomputers. Of particular interest are finite element methods and finite difference methods together with sparse iterative solution schemes for scientific and engineering computations of very large-scale systems. Both linear and nonlinear problems will be investigated. In the nonlinear case, applications with bifurcation to multiple solutions will be considered using continuation strategies. The parallelizable numerical methods of particular interest are a family of partitioning schemes embracing domain decomposition, element-by-element strategies, and multi-level techniques. The methods will be further developed incorporating parallel iterative solution algorithms with associated preconditioners in parallel computer software. The schemes will be implemented on distributed memory parallel architectures such as the CRAY MPP, Intel Paragon, the NCUBE3, and the Connection Machine. We will also consider other new architectures such as the Kendall-Square (KSQ) and proposed machines such as the TERA. The applications will focus on large-scale three-dimensional nonlinear flow and reservoir problems with strong convective transport contributions. These are legitimate grand challenge class computational fluid dynamics (CFD) problems of significant practical interest to DOE. The methods developed and algorithms will, however, be of wider interest.

  19. Expectation propagation for large scale Bayesian inference of non-linear molecular networks from perturbation data.

    Narimani, Zahra; Beigy, Hamid; Ahmad, Ashar; Masoudi-Nejad, Ali; Fröhlich, Holger

    2017-01-01

    Inferring the structure of molecular networks from time series protein or gene expression data provides valuable information about the complex biological processes of the cell. Causal network structure inference has been approached using different methods in the past. Most causal network inference techniques, such as Dynamic Bayesian Networks and ordinary differential equations, are limited by their computational complexity and thus make large scale inference infeasible. This is specifically true if a Bayesian framework is applied in order to deal with the unavoidable uncertainty about the correct model. We devise a novel Bayesian network reverse engineering approach using ordinary differential equations with the ability to include non-linearity. Besides modeling arbitrary, possibly combinatorial and time dependent perturbations with unknown targets, one of our main contributions is the use of Expectation Propagation, an algorithm for approximate Bayesian inference over large scale network structures in short computation time. We further explore the possibility of integrating prior knowledge into network inference. We evaluate the proposed model on DREAM4 and DREAM8 data and find it competitive against several state-of-the-art existing network inference methods.

  20. A mixed-integer linear programming approach to the reduction of genome-scale metabolic networks.

    Röhl, Annika; Bockmayr, Alexander

    2017-01-03

    Constraint-based analysis has become a widely used method to study metabolic networks. While some of the associated algorithms can be applied to genome-scale network reconstructions with several thousands of reactions, others are limited to small or medium-sized models. In 2015, Erdrich et al. introduced a method called NetworkReducer, which reduces large metabolic networks to smaller subnetworks, while preserving a set of biological requirements that can be specified by the user. Already in 2001, Burgard et al. developed a mixed-integer linear programming (MILP) approach for computing minimal reaction sets under a given growth requirement. Here we present an MILP approach for computing minimum subnetworks with the given properties. The minimality (with respect to the number of active reactions) is not guaranteed by NetworkReducer, while the method by Burgard et al. does not allow specifying the different biological requirements. Our procedure is about 5-10 times faster than NetworkReducer and can enumerate all minimum subnetworks in case there exist several ones. This allows identifying common reactions that are present in all subnetworks, and reactions appearing in alternative pathways. Applying complex analysis methods to genome-scale metabolic networks is often not possible in practice. Thus it may become necessary to reduce the size of the network while keeping important functionalities. We propose a MILP solution to this problem. Compared to previous work, our approach is more efficient and allows computing not only one, but even all minimum subnetworks satisfying the required properties.

  1. Parallel Quasi Newton Algorithms for Large Scale Non Linear Unconstrained Optimization

    Rahman, M. A.; Basarudin, T.

    1997-01-01

    This paper discusses about Quasi Newton (QN) method to solve non-linear unconstrained minimization problems. One of many important of QN method is choice of matrix Hk. to be positive definite and satisfies to QN method. Our interest here is the parallel QN methods which will suite for the solution of large-scale optimization problems. The QN methods became less attractive in large-scale problems because of the storage and computational requirements. How ever, it is often the case that the Hessian is space matrix. In this paper we include the mechanism of how to reduce the Hessian update and hold the Hessian properties.One major reason of our research is that the QN method may be good in solving certain type of minimization problems, but it is efficiency degenerate when is it applied to solve other category of problems. For this reason, we use an algorithm containing several direction strategies which are processed in parallel. We shall attempt to parallelized algorithm by exploring different search directions which are generated by various QN update during the minimization process. The different line search strategies will be employed simultaneously in the process of locating the minimum along each direction.The code of algorithm will be written in Occam language 2 which is run on the transputer machine

  2. Density limit and cross-field edge transport scaling in Alcator C-Mod

    LaBombard, B.; Greenwald, M.; Hughes, J.W.; Lipschultz, B.; Mossessian, D.; Terry, J.L.; Boivin, R.L.; Carreras, B.A.; Pitcher, C.S.; Zweben, S.J.

    2003-01-01

    Recent experiments in Alcator C-Mod have uncovered a direct link between the character and scaling of cross-field particle transport in the edge plasma and the density limit, n G . As n-bar e /n G is increased from low values to values approaching ∼1, an ordered progression in the cross-field edge transport physics occurs: first benign cross-field heat convection, then cross-field heat convection impacting the scrape-off layer (SOL) power loss channels and reducing the separatrix electron temperature, and finally 'bursty' transport (normally associated with the far SOL) invading into closed flux surface regions and carrying a convective power loss that impacts the power balance of the discharge. These observations suggest that SOL transport and its scaling with plasma conditions plays a key role in setting the empirically observed density limit scaling law. (author)

  3. Length-scale effect due to periodic variation of geometrically necessary dislocation densities

    Oztop, M. S.; Niordson, Christian Frithiof; Kysar, J. W.

    2013-01-01

    Strain gradient plasticity theories have been successful in predicting qualitative aspects of the length scale effect, most notably the increase in yield strength and hardness as the size of the deforming volume decreases. However new experimental methodologies enabled by recent developments...... of high spatial resolution diffraction methods in a scanning electron microscope give a much more quantitative understanding of plastic deformation at small length scales. Specifically, geometrically necessary dislocation densities (GND) can now be measured and provide detailed information about...... the microstructure of deformed metals in addition to the size effect. Recent GND measurements have revealed a distribution of length scales that evolves within a metal undergoing plastic deformation. Furthermore, these experiments have shown an accumulation of GND densities in cell walls as well as a variation...

  4. Phase Behavior of Blends of Linear and Branched Polyethylenes on Micron-Length Scales via Ultra-Small-Angle Neutron Scattering (USANS)

    Agamalian, M.M.; Alamo, R.G.; Londono, J.D.; Mandelkern, L.; Wignall, G.D.

    1999-01-01

    SANS experiments on blends of linear, high density (HD) and long chain branched, low density (LD) polyethylenes indicate that these systems form a one-phase mixture in the melt. However, the maximum spatial resolution of pinhole cameras is approximately equal to 10 3 and it has therefore been suggested that data might also be interpreted as arising from a bi-phasic melt with large a particle size ( 1 m), because most of the scattering from the different phases would not be resolved. We have addressed this hypothesis by means of USANS experiments, which confirm that HDPEILDPE blends are homogenous in the melt on length scales up to 20 m. We have also studied blends of HDPE and short-chain branched linear low density polyethylenes (LLDPEs), which phase separate when the branch content is sufficiently high. LLDPEs prepared with Ziegler-Natta catalysts exhibit a wide distribution of compositions, and may therefore be thought of as a blend of different species. When the composition distribution is broad enough, a fraction of highly branched chains may phase separate on m-length scales, and USANS has also been used to quantify this phenomenon

  5. Viscoelastic behaviour and fracture toughness of linear-low-density polyethylene reinforced with synthetic boehmite alumina nanoparticles

    D. Pedrazzoli

    2013-08-01

    Full Text Available Aim of the present study is to investigate how synthetic boehmite alumina (BA nanoparticles modify the viscoleastic and fracture behaviour of linear low-density polyethylene. Nanocomposites containing up to 8 wt% of untreated and octyl silane-functionalized BA nanoparticles, were prepared by melt compounding and hot pressing. The BA nanoparticles were finely and unformly dispersed within the matrix according to scanning electron microscopy inspection. The results of quasi-static tensile tests indicated that nanoparticles can provide a remarkable stiffening effect at a rather low filler content. Short term creep tests showed that creep stability was significatively improved by nanofiller incorporation. Concurrently, both storage and loss moduli were enhanced in all nanocomposites, showing better result for surface treated nanoparticles. The plane-stress fracture toughness, evaluated by the essential work of fracture approach, manifested a dramatic increase (up to 64% with the BA content, with no significant differences among the various types of BA nanoparticles.

  6. Spectroscopic investigations using density functional theory on 2-methoxy- 4(phenyliminomethyl)phenol: A non linear optical material

    Hijas, K. M.; Madan Kumar, S.; Byrappa, K.; Geethakrishnan, T.; Jeyaram, S.; Nagalakshmi, R.

    2018-03-01

    Single crystals of 2-methoxy-4(phenyliminomethyl)phenol were grown from ethanol by slow evaporation solution growth technique. Single crystal X-ray diffraction experiment reveals the crystallization in orthorhombic system having non-centrosymmetric space group C2221. Geometrical optimization by density functional theory method was carried out using Gaussian program and compared with experimental results. Detailed experimental and theoretical vibrational analyses were carried out and the results were correlated to find close agreement. Thermal analyses show the material is thermally stable with a melting point of 159 °C. Natural bond orbital analysis was carried out to explain charge transfer interactions through hydrogen bonding. Relatively smaller HOMO-LUMO band gap favors the non linear optical activity of the molecule. Natural population analysis and molecular electrostatic potential calculations visualize the charge distribution in an isolated molecule. Calculated first-order molecular hyperpolarizability and preliminary second harmonic generation test carried out using Kurtz-Perry technique establish 2-methoxy-4(phenyliminomethyl)phenol crystal as a good non linear optical material. Z-scan proposes the material for reverse saturable absorption.

  7. Polymer density functional theory approach based on scaling second-order direct correlation function.

    Zhou, Shiqi

    2006-06-01

    A second-order direct correlation function (DCF) from solving the polymer-RISM integral equation is scaled up or down by an equation of state for bulk polymer, the resultant scaling second-order DCF is in better agreement with corresponding simulation results than the un-scaling second-order DCF. When the scaling second-order DCF is imported into a recently proposed LTDFA-based polymer DFT approach, an originally associated adjustable but mathematically meaningless parameter now becomes mathematically meaningful, i.e., the numerical value lies now between 0 and 1. When the adjustable parameter-free version of the LTDFA is used instead of the LTDFA, i.e., the adjustable parameter is fixed at 0.5, the resultant parameter-free version of the scaling LTDFA-based polymer DFT is also in good agreement with the corresponding simulation data for density profiles. The parameter-free version of the scaling LTDFA-based polymer DFT is employed to investigate the density profiles of a freely jointed tangent hard sphere chain near a variable sized central hard sphere, again the predictions reproduce accurately the simulational results. Importance of the present adjustable parameter-free version lies in its combination with a recently proposed universal theoretical way, in the resultant formalism, the contact theorem is still met by the adjustable parameter associated with the theoretical way.

  8. Estimating the density-scaling exponent of a monatomic liquid from its pair potential

    Bøhling, Lasse; Bailey, Nicholas; Schrøder, Thomas

    2014-01-01

    This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent γ of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an analytical expression for γ directly in terms of the pair...... potential. The second conjecture is a refined version of this involving the most likely nearest-neighbor distance determined from the pair-correlation function. The conjectures are tested by simulations of three systems, one of which is the standard Lennard-Jones liquid. While both expressions give...

  9. Bridging scales from molecular simulations to classical thermodynamics: density functional theory of capillary condensation in nanopores

    Neimark, Alexander V; Ravikovitch, Peter I; Vishnyakov, Aleksey

    2003-01-01

    With the example of the capillary condensation of Lennard-Jones fluid in nanopores ranging from 1 to 10 nm, we show that the non-local density functional theory (NLDFT) with properly chosen parameters of intermolecular interactions bridges the scale gap from molecular simulations to macroscopic thermodynamics. On the one hand, NLDFT correctly approximates the results of Monte Carlo simulations (shift of vapour-liquid equilibrium, spinodals, density profiles, adsorption isotherms) for pores wider than about 2 nm. On the other hand, NLDFT smoothly merges (above 7-10 nm) with the Derjaguin-Broekhoff-de Boer equations which represent augmented Laplace-Kelvin equations of capillary condensation and desorption

  10. Continuum level density of a coupled-channel system in the complex scaling method

    Suzuki, Ryusuke; Kato, Kiyoshi; Kruppa, Andras; Giraud, Bertrand G.

    2008-01-01

    We study the continuum level density (CLD) in the formalism of the complex scaling method (CSM) for coupled-channel systems. We apply the formalism to the 4 He=[ 3 H+p]+[ 3 He+n] coupled-channel cluster model where there are resonances at low energy. Numerical calculations of the CLD in the CSM with a finite number of L 2 basis functions are consistent with the exact result calculated from the S-matrix by solving coupled-channel equations. We also study channel densities. In this framework, the extended completeness relation (ECR) plays an important role. (author)

  11. Energy harvesting with stacked dielectric elastomer transducers: Nonlinear theory, optimization, and linearized scaling law

    Tutcuoglu, A.; Majidi, C.

    2014-12-01

    Using principles of damped harmonic oscillation with continuous media, we examine electrostatic energy harvesting with a "soft-matter" array of dielectric elastomer (DE) transducers. The array is composed of infinitely thin and deformable electrodes separated by layers of insulating elastomer. During vibration, it deforms longitudinally, resulting in a change in the capacitance and electrical enthalpy of the charged electrodes. Depending on the phase of electrostatic loading, the DE array can function as either an actuator that amplifies small vibrations or a generator that converts these external excitations into electrical power. Both cases are addressed with a comprehensive theory that accounts for the influence of viscoelasticity, dielectric breakdown, and electromechanical coupling induced by Maxwell stress. In the case of a linearized Kelvin-Voigt model of the dielectric, we obtain a closed-form estimate for the electrical power output and a scaling law for DE generator design. For the complete nonlinear model, we obtain the optimal electrostatic voltage input for maximum electrical power output.

  12. Spectral classification of medium-scale high-latitude F region plasma density irregularities

    Singh, M.; Rodriguez, P.; Szuszczewicz, E.P.; Sachs Freeman Associates, Bowie, MD)

    1985-01-01

    The high-latitude ionosphere represents a highly structured plasma. Rodriguez and Szuszczewicz (1984) reported a wide range of plasma density irregularities (150 km to 75 m) at high latitudes near 200 km. They have shown that the small-scale irregularities (7.5 km to 75 m) populated the dayside oval more often than the other phenomenological regions. It was suggested that in the lower F region the chemical recombination is fast enough to remove small-scale irregularities before convection can transport them large distances, leaving structured particle precipitation as the dominant source term for irregularities. The present paper provides the results of spectral analyses of pulsed plasma probe data collected in situ aboard the STP/S3-4 satellite during the period March-September 1978. A quantitative description of irregularity spectra in the high-latitude lower F region plasma density is given. 22 references

  13. The spectrum of small-scale density fluctuations in the solar wind

    Readhead, A.C.S.; Kemp, M.C.; Hewish, A.

    1978-01-01

    Interplanetary scintillation observations at frequencies between 74 and 1400 MHz and solar elongations in the range 10 to 90 0 are combined to determine the form of the wavenumber spectrum of electron density fluctuations in the range 10 -3 -1 /km (where k = 2π/lambda). The data are best explained by a spectrum in which there is a genuine scale-length; they are not consistent with a simple power-law spectrum. This suggests that turbulence may be less important than some kind of plasma instability in generating small-scale density fluctuations. The relevance of these conclusions to the use of IPS for determining radio source structure is discussed. (author)

  14. The scaling dimension of low lying Dirac eigenmodes and of the topological charge density

    Aubin, C.; Gottlieb, Steven; Gregory, E.B.; Heller, Urs M.; Hetrick, J.E.; Osborn, J.; Sugar, R.; Toussaint, D.; de Forcrand, Ph.; Jahn, Oliver

    2005-01-01

    As a quantitative measure of localization, the inverse participation ratio of low lying Dirac eigenmodes and topological charge density is calculated on quenched lattices over a wide range of lattice spacings and volumes. Since different topological objects (instantons, vortices, monopoles, and artifacts) have different co-dimension, scaling analysis provides information on the amount of each present and their correlation with the localization of low lying eigenmodes.

  15. A density spike on astrophysical scales from an N-field waterfall transition

    Halpern, Illan F.; Hertzberg, Mark P.; Joss, Matthew A.; Sfakianakis, Evangelos I.

    2015-09-01

    Hybrid inflation models are especially interesting as they lead to a spike in the density power spectrum on small scales, compared to the CMB, while also satisfying current bounds on tensor modes. Here we study hybrid inflation with N waterfall fields sharing a global SO (N) symmetry. The inclusion of many waterfall fields has the obvious advantage of avoiding topologically stable defects for N > 3. We find that it also has another advantage: it is easier to engineer models that can simultaneously (i) be compatible with constraints on the primordial spectral index, which tends to otherwise disfavor hybrid models, and (ii) produce a spike on astrophysically large length scales. The latter may have significant consequences, possibly seeding the formation of astrophysically large black holes. We calculate correlation functions of the time-delay, a measure of density perturbations, produced by the waterfall fields, as a convergent power series in both 1 / N and the field's correlation function Δ (x). We show that for large N, the two-point function is ∝Δ2 (| x |) / N and the three-point function is ∝ Δ (| x - y |) Δ (| x |) Δ (| y |) /N2. In accordance with the central limit theorem, the density perturbations on the scale of the spike are Gaussian for large N and non-Gaussian for small N.

  16. Linear correlation of interfacial tension at water-solvent interface, solubility of water in organic solvents, and SE* scale parameters

    Mezhov, E.A.; Khananashvili, N.L.; Shmidt, V.S.

    1988-01-01

    A linear correlation has been established between the solubility of water in water-immiscible organic solvents and the interfacial tension at the water-solvent interface on the one hand and the parameters of the SE* and π* scales for these solvents on the other hand. This allows us, using the known tabulated SE* or π* parameters for each solvent, to predict the values of the interfacial tension and the solubility of water for the corresponding systems. We have shown that the SE* scale allows us to predict these values more accurately than other known solvent scales, since in contrast to other scales it characterizes solvents found in equilibrium with water

  17. EVIDENCE FOR A ∼300 MEGAPARSEC SCALE UNDER-DENSITY IN THE LOCAL GALAXY DISTRIBUTION

    Keenan, R. C. [Academia Sinica Institute of Astronomy and Astrophysics, P.O. Box 23-141, Taipei 10617, Taiwan (China); Barger, A. J. [Department of Astronomy, University of Wisconsin-Madison, 475 North Charter Street, Madison, WI 53706 (United States); Cowie, L. L. [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States)

    2013-09-20

    Galaxy counts and recent measurements of the luminosity density in the near-infrared have indicated the possibility that the local universe may be under-dense on scales of several hundred megaparsecs. The presence of a large-scale under-density in the local universe could introduce significant biases into the interpretation of cosmological observables, and, in particular, into the inferred effects of dark energy on the expansion rate. Here we measure the K-band luminosity density as a function of redshift to test for such a local under-density. For our primary sample in this study, we select galaxies from the UKIDSS Large Area Survey and use spectroscopy from the Sloan Digital Sky Survey (SDSS), the Two-degree Field Galaxy Redshift Survey, the Galaxy And Mass Assembly Survey (GAMA), and other redshift surveys to generate a K-selected catalog of ∼35, 000 galaxies that is ∼95% spectroscopically complete at K{sub AB} < 16.3 (K{sub AB} < 17 in the GAMA fields). To complement this sample at low redshifts, we also analyze a K-selected sample from the 2M++ catalog, which combines Two Micron All Sky Survey (2MASS) photometry with redshifts from the 2MASS redshift survey, the Six-degree Field Galaxy Redshift Survey, and the SDSS. The combination of these samples allows for a detailed measurement of the K-band luminosity density as a function of distance over the redshift range 0.01 < z < 0.2 (radial distances D ∼ 50-800 h{sub 70}{sup -1} Mpc). We find that the overall shape of the z = 0 rest-frame K-band luminosity function (M*-5log (h{sub 70}) = –22.15 ± 0.04 and α = –1.02 ± 0.03) appears to be relatively constant as a function of environment and distance from us. We find a local (z < 0.07, D < 300 h{sub 70}{sup -1} Mpc) luminosity density that is in good agreement with previous studies. Beyond z ∼ 0.07, we detect a rising luminosity density that reaches a value of roughly ∼1.5 times higher than that measured locally at z > 0.1. This suggests that the

  18. Demonstration-Scale High-Cell-Density Fermentation of Pichia pastoris.

    Liu, Wan-Cang; Zhu, Ping

    2018-01-01

    Pichia pastoris has been one of the most successful heterologous overexpression systems in generating proteins for large-scale production through high-cell-density fermentation. However, optimizing conditions of the large-scale high-cell-density fermentation for biochemistry and industrialization is usually a laborious and time-consuming process. Furthermore, it is often difficult to produce authentic proteins in large quantities, which is a major obstacle for functional and structural features analysis and industrial application. For these reasons, we have developed a protocol for efficient demonstration-scale high-cell-density fermentation of P. pastoris, which employs a new methanol-feeding strategy-biomass-stat strategy and a strategy of increased air pressure instead of pure oxygen supplement. The protocol included three typical stages of glycerol batch fermentation (initial culture phase), glycerol fed-batch fermentation (biomass accumulation phase), and methanol fed-batch fermentation (induction phase), which allows direct online-monitoring of fermentation conditions, including broth pH, temperature, DO, anti-foam generation, and feeding of glycerol and methanol. Using this protocol, production of the recombinant β-xylosidase of Lentinula edodes origin in 1000-L scale fermentation can be up to ~900 mg/L or 9.4 mg/g cells (dry cell weight, intracellular expression), with the specific production rate and average specific production of 0.1 mg/g/h and 0.081 mg/g/h, respectively. The methodology described in this protocol can be easily transferred to other systems, and eligible to scale up for a large number of proteins used in either the scientific studies or commercial purposes.

  19. Numerical Investigation of Multiple-, Interacting-Scale Variable-Density Ground Water Flow Systems

    Cosler, D.; Ibaraki, M.

    2004-12-01

    The goal of our study is to elucidate the nonlinear processes that are important for multiple-, interacting-scale flow and solute transport in subsurface environments. In particular, we are focusing on the influence of small-scale instability development on variable-density ground water flow behavior in large-scale systems. Convective mixing caused by these instabilities may mix the fluids to a greater extent than would be the case with classical, Fickian dispersion. Most current numerical schemes for interpreting field-scale variable-density flow systems do not explicitly account for the complexities caused by small-scale instabilities and treat such processes as "lumped" Fickian dispersive mixing. Such approaches may greatly underestimate the mixing behavior and misrepresent the overall large-scale flow field dynamics. The specific objectives of our study are: (i) to develop an adaptive (spatial and temporal scales) three-dimensional numerical model that is fully capable of simulating field-scale variable-density flow systems with fine resolution (~1 cm); and (ii) to evaluate the importance of scale-dependent process interactions by performing a series of simulations on different problem scales ranging from laboratory experiments to field settings, including an aquifer storage and freshwater recovery (ASR) system similar to those planned for the Florida Everglades and in-situ contaminant remediation systems. We are examining (1) methods to create instabilities in field-scale systems, (2) porous media heterogeneity effects, and (3) the relation between heterogeneity characteristics (e.g., permeability variance and correlation length scales) and the mixing scales that develop for varying degrees of unstable stratification. Applications of our work include the design of new water supply and conservation measures (e.g., ASR systems), assessment of saltwater intrusion problems in coastal aquifers, and the design of in-situ remediation systems for aquifer restoration

  20. Size-density scaling in protists and the links between consumer-resource interaction parameters.

    DeLong, John P; Vasseur, David A

    2012-11-01

    Recent work indicates that the interaction between body-size-dependent demographic processes can generate macroecological patterns such as the scaling of population density with body size. In this study, we evaluate this possibility for grazing protists and also test whether demographic parameters in these models are correlated after controlling for body size. We compiled data on the body-size dependence of consumer-resource interactions and population density for heterotrophic protists grazing algae in laboratory studies. We then used nested dynamic models to predict both the height and slope of the scaling relationship between population density and body size for these protists. We also controlled for consumer size and assessed links between model parameters. Finally, we used the models and the parameter estimates to assess the individual- and population-level dependence of resource use on body-size and prey-size selection. The predicted size-density scaling for all models matched closely to the observed scaling, and the simplest model was sufficient to predict the pattern. Variation around the mean size-density scaling relationship may be generated by variation in prey productivity and area of capture, but residuals are relatively insensitive to variation in prey size selection. After controlling for body size, many consumer-resource interaction parameters were correlated, and a positive correlation between residual prey size selection and conversion efficiency neutralizes the apparent fitness advantage of taking large prey. Our results indicate that widespread community-level patterns can be explained with simple population models that apply consistently across a range of sizes. They also indicate that the parameter space governing the dynamics and the steady states in these systems is structured such that some parts of the parameter space are unlikely to represent real systems. Finally, predator-prey size ratios represent a kind of conundrum, because they are

  1. Land-Use Scenarios: National-Scale Housing-Density Scenarios Consistent with Climate Change Storylines (Final Report)

    EPA announced the availability of the final report, Land-Use Scenarios: National-Scale Housing-Density Scenarios Consistent with Climate Change Storylines. This report describes the scenarios and models used to generate national-scale housing density scenarios for the con...

  2. Thermoplastic elastomers blends based on linear low density polyethylene, ethylene-1-octene copolymers and ground rubber tire

    Marisa Cristina Guimarães Rocha

    2014-01-01

    Full Text Available Blends of linear low density polyethylene (LLDPE ethylene-1-octene copolymers (EOC, with different 1-octene (OC content, and ground rubber tire (GRT were prepared by melt mixing in a twin screw extruder. Five different compositions of LLDPE/EOC/GRT blends were processed in the extruder to evaluate the effect of EOC addition to the LLDPE/GRT blends. The addition of EOC to LLDPE/GRT blends improves the mechanical properties. Besides, the replacement of 5% of GRT by EOC grades (OC = 20 or 30 wt % in the 50/50 LLDPE/GRT blend, leads to a significant increase of ultimate tensile properties. The EOC comonomer content affects the properties of LLDPE/EOC and LLDPE/EOC/GRT blends. Dynamical-mechanical analyses showed that, with the addition of EOC to LLDPE/GRT blends, the Tg of GRT and the Tg of EOC are closer. This effect is more pronounced when the EOC with the highest content of comonomer (30 wt % is added to LLDPE/GRT blend. In this case, only one peak related to the Tg of the rubber phase can be visualized in the amorphous region. These findings indicate that EOC may act as compatibilizer agent for LLDPE/GRT blends.

  3. Effect of organoclay on morphology and properties of linear low density polyethylene and Vietnamese cassava starch biobased blend.

    Nguyen, D M; Vu, T T; Grillet, Anne-Cécile; Ha Thuc, H; Ha Thuc, C N

    2016-01-20

    Linear low density polyethylene (LLDPE)/thermal plastic starch (TPS) blend was studied to prepare the biobased nanocomposite material using organoclay nanofil15 (N15) modified by alkilammonium as the reinforced phase. The LLDPE/TPS blend and its nanocomposites were elaborated by melt mixing method at 160 °C for 7 min. And the compounded sample was filmed by blowing method at three different zones of temperature profile which are 160-170-165 °C. The good dispersion of clay in the polymer blend matrix is showed by X-ray diffraction (XRD) and transmission electronic microscopy (TEM), and a semi-exfoliated structure was obtained. The thermal and mechanical properties of materials are enhanced when N15 is added to the mixture. The effect of N15 on morphology and particles size of TPS phase is also investigated. The biodegradation test shows that more than 60% in weight of LLDPE/TPS film is degraded into CO2, H2O, methane and biomass after 5 months in compost soil. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. Mechanical and thermal properties of biocomposites from nonwoven industrial Fique fiber mats with Epoxy Resin and Linear Low Density Polyethylene

    Miguel A. Hidalgo-Salazar

    2018-03-01

    Full Text Available In this work Linear Low Density Polyethylene-nonwoven industrial Fique fiber mat (LLDPE-Fique and Epoxy Resin-nonwoven industrial Fique fiber mat (EP-Fique biocomposites were prepared using thermocompression and resin film infusion processes. Neat polymeric matrices and its biocomposites were tested following ASTM standards in order to evaluate tensile and flexural mechanical properties. Also, thermal behavior of these materials has been studied by differential scanning calorimetry (DSC and thermogravimetric analysis (TGA. Tensile and flexural test revealed that nonwoven Fique reinforced composites exhibited higher modulus and strength but lower deformation capability as compared with LLDPE and EP neat matrices. TG thermograms showed that nonwoven Fique fibers incorporation has an effect on the thermal stability of the composites. On the other hand, Fique fibers did not change the crystallization and melting processes of the LLDPE matrix but restricts the motion of EP macromolecules chains thus increases the Tg of the EP-Fique composite. Finally, this work opens the possibility of considering non-woven Fique fibers as a reinforcement material with a high potential for the manufacture of biocomposites for automotive applications. In addition to the processing test specimens, it was also possible to manufacture a part of LLDPE-Fique, and one part of EP-Fique. Keywords: Biocomposites, Natural materials, Nonwoven Fique fiber mat, LLDPE, Epoxy Resin

  5. Mechanical and thermal properties of biocomposites from nonwoven industrial Fique fiber mats with Epoxy Resin and Linear Low Density Polyethylene

    Hidalgo-Salazar, Miguel A.; Correa, Juan P.

    2018-03-01

    In this work Linear Low Density Polyethylene-nonwoven industrial Fique fiber mat (LLDPE-Fique) and Epoxy Resin-nonwoven industrial Fique fiber mat (EP-Fique) biocomposites were prepared using thermocompression and resin film infusion processes. Neat polymeric matrices and its biocomposites were tested following ASTM standards in order to evaluate tensile and flexural mechanical properties. Also, thermal behavior of these materials has been studied by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). Tensile and flexural test revealed that nonwoven Fique reinforced composites exhibited higher modulus and strength but lower deformation capability as compared with LLDPE and EP neat matrices. TG thermograms showed that nonwoven Fique fibers incorporation has an effect on the thermal stability of the composites. On the other hand, Fique fibers did not change the crystallization and melting processes of the LLDPE matrix but restricts the motion of EP macromolecules chains thus increases the Tg of the EP-Fique composite. Finally, this work opens the possibility of considering non-woven Fique fibers as a reinforcement material with a high potential for the manufacture of biocomposites for automotive applications. In addition to the processing test specimens, it was also possible to manufacture a part of LLDPE-Fique, and one part of EP-Fique.

  6. Experimental Charge Density Study of Trichromium Linear Metal String Complex – Cr3(dpa)4Cl2

    Wu, Lai-Chin; Cheng, Ming-Chuan; Thomsen, Maja Krüger

    An experimental and theoretical charge density study, based on Bader’s Quantum Theory: Atoms in Molecule (QTAIM), on a trichromium metal string complex, Cr3(dpa)4Cl2(C2H5OC2H5)x(CH2Cl2)1-x (1, dpa- = bis(2-pyridyl)amido)) is performed. The structure and multipole model of 1 are performed by using...... experimental X-ray diffraction data which are collected at both 100 K using conventional X-ray source (DS1) and 15 K using synchrotron source (DS2). The three chromium metal string is bridged by four dpa- ligands. These tri-chromium metal ions are bonded to each other and terminated by two Cl- ions on the both...... ends, forming a [Cl(1)Cr(1)Cr(2)Cr(3)Cl(2)] linear string. Each Cr atoms are coordinated by four N atoms of each dpa- ligand. This metal string is slightly unsymmetrical at both data sets. The bond distance, from DS1 (DS2), of Cr(1)Cr(2), 2.3480(2) (2.3669(1)) Å, is 0.03 (0.003) Å shorter than Cr...

  7. Evaluation of the physico-chemical properties of nanocomposites of low density linear polyethylene and organophilic montmorillonite obtained by fusion

    Arndt, Aline; Sandrin, Bianca M.; Pezzin, A.P.T.; Meier, Marcia M.; Balzer, Palova S.; Tavares, Maria I.B.

    2016-01-01

    In this project they were produced and characterized nanocomposite organoclay applied to linear low density polyethylene in order to improve their physicochemical properties. Samples were produced by means of extrusion and injection process, varying proportions of nanoclay (2; 2.5; 3.0 and 3.5%) in LLDPE. Samples nanocomposites were characterized by TGA, DSC and Flammability test (UL-94). The TGA analysis showed that adding nanoclay increased thermal stability, especially for LLDPE / OMMT2,0 sample increased thermal stability at 4.4%. By DSC it was found that samples with nanoclay incorporation did not affect the Tm of LLDPE, though the increase of nanoclay raised the degree of crystallinity of the samples 52.7% in LLDPE / 2.5 OMMT sample. The flammability results show that the sample LLDPE / OMMT 2.0 showed a decrease of 37.77% in the flame propagation velocity. The NMR showed that the samples up LLDPE / 2.5 OM has an exfoliated nanocomposite formation. (author)

  8. Quantitative volcanic susceptibility analysis of Lanzarote and Chinijo Islands based on kernel density estimation via a linear diffusion process

    Galindo, I.; Romero, M. C.; Sánchez, N.; Morales, J. M.

    2016-06-01

    Risk management stakeholders in high-populated volcanic islands should be provided with the latest high-quality volcanic information. We present here the first volcanic susceptibility map of Lanzarote and Chinijo Islands and their submarine flanks based on updated chronostratigraphical and volcano structural data, as well as on the geomorphological analysis of the bathymetric data of the submarine flanks. The role of the structural elements in the volcanic susceptibility analysis has been reviewed: vents have been considered since they indicate where previous eruptions took place; eruptive fissures provide information about the stress field as they are the superficial expression of the dyke conduit; eroded dykes have been discarded since they are single non-feeder dykes intruded in deep parts of Miocene-Pliocene volcanic edifices; main faults have been taken into account only in those cases where they could modified the superficial movement of magma. The application of kernel density estimation via a linear diffusion process for the volcanic susceptibility assessment has been applied successfully to Lanzarote and could be applied to other fissure volcanic fields worldwide since the results provide information about the probable area where an eruption could take place but also about the main direction of the probable volcanic fissures.

  9. Multi-spacecraft observations of small-scale fluctuations in density and fields in plasmaspheric plumes

    H. Matsui

    2012-03-01

    Full Text Available In this event study, small-scale fluctuations in plasmaspheric plumes with time scales of ~10 s to minutes in the spacecraft frame are examined. In one event, plasmaspheric plumes are observed by Cluster, while IMAGE measured density enhancement at a similar location. Fluctuations in density exist in plumes as detected by Cluster and are accompanied by fluctuations in magnetic fields and electric fields. Magnetic fluctuations are transverse and along the direction of the plumes. The E/B ratio is smaller than the Alfvén velocity. Another similar event is briefly presented. We then consider physical properties of the fluctuations. Alfvén mode modulated by the feedback instability is one possibility, although non-local generation is likely. It is hard to show that the fluctuations represent a fast mode. Interchange motion is possible due to the consistency between measurements and expectations. The energy source could be a pressure or density gradient in plasmaspheric plumes. When more events are accumulated so that statistical analysis becomes feasible, this type of study will be useful to understand the time evolution of plumes.

  10. Consensus for linear multi-agent system with intermittent information transmissions using the time-scale theory

    Taousser, Fatima; Defoort, Michael; Djemai, Mohamed

    2016-01-01

    This paper investigates the consensus problem for linear multi-agent system with fixed communication topology in the presence of intermittent communication using the time-scale theory. Since each agent can only obtain relative local information intermittently, the proposed consensus algorithm is based on a discontinuous local interaction rule. The interaction among agents happens at a disjoint set of continuous-time intervals. The closed-loop multi-agent system can be represented using mixed linear continuous-time and linear discrete-time models due to intermittent information transmissions. The time-scale theory provides a powerful tool to combine continuous-time and discrete-time cases and study the consensus protocol under a unified framework. Using this theory, some conditions are derived to achieve exponential consensus under intermittent information transmissions. Simulations are performed to validate the theoretical results.

  11. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

    Riplinger, Christoph; Pinski, Peter; Becker, Ute; Neese, Frank; Valeev, Edward F.

    2016-01-01

    Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate

  12. The effect of electron cyclotron heating on density fluctuations at ion and electron scales in ITER baseline scenario discharges on the DIII-D tokamak

    Marinoni, A.; Pinsker, R. I.; Porkolab, M.; Rost, J. C.; Davis, E. M.; Burrell, K. H.; Candy, J.; Staebler, G. M.; Grierson, B. A.; McKee, G. R.; Rhodes, T. L.; The DIII-D Team

    2017-12-01

    Experiments simulating the ITER baseline scenario on the DIII-D tokamak show that torque-free pure electron heating, when coupled to plasmas subject to a net co-current beam torque, affects density fluctuations at electron scales on a sub-confinement time scale, whereas fluctuations at ion scales change only after profiles have evolved to a new stationary state. Modifications to the density fluctuations measured by the phase contrast imaging diagnostic (PCI) are assessed by analyzing the time evolution following the switch-off of electron cyclotron heating (ECH), thus going from mixed beam/ECH to pure neutral beam heating at fixed βN . Within 20 ms after turning off ECH, the intensity of fluctuations is observed to increase at frequencies higher than 200 kHz in contrast, fluctuations at lower frequency are seen to decrease in intensity on a longer time scale, after other equilibrium quantities have evolved. Non-linear gyro-kinetic modeling at ion and electron scales scales suggest that, while the low frequency response of the diagnostic is consistent with the dominant ITG modes being weakened by the slow-time increase in flow shear, the high frequency response is due to prompt changes to the electron temperature profile that enhance electron modes and generate a larger heat flux and an inward particle pinch. These results suggest that electron heated regimes in ITER will feature multi-scale fluctuations that might affect fusion performance via modifications to profiles.

  13. Macrogenomic engineering via modulation of the scaling of chromatin packing density.

    Almassalha, Luay M; Bauer, Greta M; Wu, Wenli; Cherkezyan, Lusik; Zhang, Di; Kendra, Alexis; Gladstein, Scott; Chandler, John E; VanDerway, David; Seagle, Brandon-Luke L; Ugolkov, Andrey; Billadeau, Daniel D; O'Halloran, Thomas V; Mazar, Andrew P; Roy, Hemant K; Szleifer, Igal; Shahabi, Shohreh; Backman, Vadim

    2017-11-01

    Many human diseases result from the dysregulation of the complex interactions between tens to thousands of genes. However, approaches for the transcriptional modulation of many genes simultaneously in a predictive manner are lacking. Here, through the combination of simulations, systems modelling and in vitro experiments, we provide a physical regulatory framework based on chromatin packing-density heterogeneity for modulating the genomic information space. Because transcriptional interactions are essentially chemical reactions, they depend largely on the local physical nanoenvironment. We show that the regulation of the chromatin nanoenvironment allows for the predictable modulation of global patterns in gene expression. In particular, we show that the rational modulation of chromatin density fluctuations can lead to a decrease in global transcriptional activity and intercellular transcriptional heterogeneity in cancer cells during chemotherapeutic responses to achieve near-complete cancer cell killing in vitro. Our findings represent a 'macrogenomic engineering' approach to modulating the physical structure of chromatin for whole-scale transcriptional modulation.

  14. Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

    Lu, Jianfeng; Thicke, Kyle

    2017-12-01

    We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in χ0 by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.

  15. On Feature Extraction from Large Scale Linear LiDAR Data

    Acharjee, Partha Pratim

    Airborne light detection and ranging (LiDAR) can generate co-registered elevation and intensity map over large terrain. The co-registered 3D map and intensity information can be used efficiently for different feature extraction application. In this dissertation, we developed two algorithms for feature extraction, and usages of features for practical applications. One of the developed algorithms can map still and flowing waterbody features, and another one can extract building feature and estimate solar potential on rooftops and facades. Remote sensing capabilities, distinguishing characteristics of laser returns from water surface and specific data collection procedures provide LiDAR data an edge in this application domain. Furthermore, water surface mapping solutions must work on extremely large datasets, from a thousand square miles, to hundreds of thousands of square miles. National and state-wide map generation/upgradation and hydro-flattening of LiDAR data for many other applications are two leading needs of water surface mapping. These call for as much automation as possible. Researchers have developed many semi-automated algorithms using multiple semi-automated tools and human interventions. This reported work describes a consolidated algorithm and toolbox developed for large scale, automated water surface mapping. Geometric features such as flatness of water surface, higher elevation change in water-land interface and, optical properties such as dropouts caused by specular reflection, bimodal intensity distributions were some of the linear LiDAR features exploited for water surface mapping. Large-scale data handling capabilities are incorporated by automated and intelligent windowing, by resolving boundary issues and integrating all results to a single output. This whole algorithm is developed as an ArcGIS toolbox using Python libraries. Testing and validation are performed on a large datasets to determine the effectiveness of the toolbox and results are

  16. Solving large-scale sparse eigenvalue problems and linear systems of equations for accelerator modeling

    Gene Golub; Kwok Ko

    2009-01-01

    The solutions of sparse eigenvalue problems and linear systems constitute one of the key computational kernels in the discretization of partial differential equations for the modeling of linear accelerators. The computational challenges faced by existing techniques for solving those sparse eigenvalue problems and linear systems call for continuing research to improve on the algorithms so that ever increasing problem size as required by the physics application can be tackled. Under the support of this award, the filter algorithm for solving large sparse eigenvalue problems was developed at Stanford to address the computational difficulties in the previous methods with the goal to enable accelerator simulations on then the world largest unclassified supercomputer at NERSC for this class of problems. Specifically, a new method, the Hemitian skew-Hemitian splitting method, was proposed and researched as an improved method for solving linear systems with non-Hermitian positive definite and semidefinite matrices.

  17. Morphological and mechanical properties of polyamide 6/linear low density polyethylene blend compatibilized by electron-beam initiated mediation process

    Shin, Boo Young; Han, Do Hung

    2014-01-01

    The aim of this study was to compatibilize immiscible polyamide 6 (PA6)/linear low density polyethylene (LLDPE) blend by using electron-beam initiated mediation process. Glycidyl methacrylate (GMA) was chosen as a mediator for cross-copolymerization at the interface between PA6 and LLDPE. The exposure process was carried out to initiate cross-copolymerization by the medium of GMA at the interface between PA and LLDPE. The mixture of the PA6/LLDPE/GMA was prepared by using a twin-screw extruder, and then the mixture was exposed to electron-beam radiation at various doses at room temperature. To investigate the results of this compatibilization strategy, the morphological and mechanical properties of the blend were analyzed. Morphology study revealed that the diameters of the dispersion particles decreased and the interfacial adhesion increased with respect to irradiation doses. The elongation at break of the blends increases significantly with increasing irradiation dose up to 100 kGy while the tensile strength and the modulus increased nonlinearly with increasing irradiation dose. The reaction mechanisms of the mediation process with the GMA mediator at the interface between PA6 and LLDPE were estimated. - Highlights: • PA6/LLDPE blend was compatibilized by the electron-beam initiated mediation process. • Interfacial adhesion was significantly enhanced by the radiation initiated cross-copolymerization. • The elongation at break of blend irradiated at 100 kGy was 4 times higher than PA6. • The GMA as a mediator played a key role in the electron-beam initiated mediation process

  18. Thresholds, switches and hysteresis in hydrology from the pedon to the catchment scale: a non-linear systems theory

    2007-01-01

    Full Text Available Hysteresis is a rate-independent non-linearity that is expressed through thresholds, switches, and branches. Exceedance of a threshold, or the occurrence of a turning point in the input, switches the output onto a particular output branch. Rate-independent branching on a very large set of switches with non-local memory is the central concept in the new definition of hysteresis. Hysteretic loops are a special case. A self-consistent mathematical description of hydrological systems with hysteresis demands a new non-linear systems theory of adequate generality. The goal of this paper is to establish this and to show how this may be done. Two results are presented: a conceptual model for the hysteretic soil-moisture characteristic at the pedon scale and a hysteretic linear reservoir at the catchment scale. Both are based on the Preisach model. A result of particular significance is the demonstration that the independent domain model of the soil moisture characteristic due to Childs, Poulavassilis, Mualem and others, is equivalent to the Preisach hysteresis model of non-linear systems theory, a result reminiscent of the reduction of the theory of the unit hydrograph to linear systems theory in the 1950s. A significant reduction in the number of model parameters is also achieved. The new theory implies a change in modelling paradigm.

  19. Strong orientation dependence of surface mass density profiles of dark haloes at large scales

    Osato, Ken; Nishimichi, Takahiro; Oguri, Masamune; Takada, Masahiro; Okumura, Teppei

    2018-06-01

    We study the dependence of surface mass density profiles, which can be directly measured by weak gravitational lensing, on the orientation of haloes with respect to the line-of-sight direction, using a suite of N-body simulations. We find that, when major axes of haloes are aligned with the line-of-sight direction, surface mass density profiles have higher amplitudes than those averaged over all halo orientations, over all scales from 0.1 to 100 Mpc h-1 we studied. While the orientation dependence at small scales is ascribed to the halo triaxiality, our results indicate even stronger orientation dependence in the so-called two-halo regime, up to 100 Mpc h-1. The orientation dependence for the two-halo term is well approximated by a multiplicative shift of the amplitude and therefore a shift in the halo bias parameter value. The halo bias from the two-halo term can be overestimated or underestimated by up to {˜ } 30 per cent depending on the viewing angle, which translates into the bias in estimated halo masses by up to a factor of 2 from halo bias measurements. The orientation dependence at large scales originates from the anisotropic halo-matter correlation function, which has an elliptical shape with the axis ratio of ˜0.55 up to 100 Mpc h-1. We discuss potential impacts of halo orientation bias on other observables such as optically selected cluster samples and a clustering analysis of large-scale structure tracers such as quasars.

  20. DGDFT: A massively parallel method for large scale density functional theory calculations.

    Hu, Wei; Lin, Lin; Yang, Chao

    2015-09-28

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10(-4) Hartree/atom in terms of the error of energy and 6.2 × 10(-4) Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

  1. DGDFT: A massively parallel method for large scale density functional theory calculations

    Hu, Wei, E-mail: whu@lbl.gov; Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Mathematics, University of California, Berkeley, California 94720 (United States)

    2015-09-28

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10{sup −4} Hartree/atom in terms of the error of energy and 6.2 × 10{sup −4} Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

  2. DGDFT: A massively parallel method for large scale density functional theory calculations

    Hu, Wei; Yang, Chao; Lin, Lin

    2015-01-01

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10 −4 Hartree/atom in terms of the error of energy and 6.2 × 10 −4 Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail

  3. Natural excitation orbitals from linear response theories : Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

    Van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2017-01-01

    Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In

  4. Specific effect of the linear charge density of the acid polysaccharide on thermal aggregation/ disaggregation processes in complex carrageenan/lysozyme systems

    Antonov, Y.; Zhuravleva, I.; Cardinaels, R.M.; Moldenaers, P.

    2017-01-01

    We study thermal aggregation and disaggregation processes in complex carrageenan/lysozyme systems with a different linear charge density of the sulphated polysaccharide. To this end, we determine the temperature dependency of the turbidity and the intensity size distribution functions in complex

  5. Density limit and cross-field edge transport scaling in Alcator C-Mod

    LaBombard, B.

    2002-01-01

    Experiments in Alcator C-Mod have uncovered a direct link between the character and scaling of edge transport and the empirical Greenwald density limit (n G ). In low to moderate density discharges, the scrape-off layer (SOL) exhibits a two-layer structure: a near SOL (∼5 mm zone) with steep density and temperature gradients and a far SOL with flatter profiles. In the far SOL, the transport fluxes exhibit large transport events ('bursts' which carry particles to main-chamber structures. In the near SOL, transport fluxes appear to be less 'bursty' particle diffusivities in this region is found to increase strongly with local plasma collisionality. As n/n G (or collisionality) is raised, cross-field heat convection begins to compete with parallel conduction to the divertor. At N/n G ∼0.5, T E at the separatrix is reduced. As n/n G approaches ∼1, regions inside the separatrix exhibit flatter profiles with 'bursty' transport behavior; cross-field heat convection to main-chamber structures becomes comparable to the radiated power. Thus as n/n G is increased, cross-field edge transport physics progressively changes, ultimately impacting the power balance of the discharge near N/n G ∼1. (author)

  6. Non-linear optics of nano-scale pentacene thin film

    Yahia, I. S.; Alfaify, S.; Jilani, Asim; Abdel-wahab, M. Sh.; Al-Ghamdi, Attieh A.; Abutalib, M. M.; Al-Bassam, A.; El-Naggar, A. M.

    2016-07-01

    We have found the new ways to investigate the linear/non-linear optical properties of nanostructure pentacene thin film deposited by thermal evaporation technique. Pentacene is the key material in organic semiconductor technology. The existence of nano-structured thin film was confirmed by atomic force microscopy and X-ray diffraction. The wavelength-dependent transmittance and reflectance were calculated to observe the optical behavior of the pentacene thin film. It has been observed the anomalous dispersion at wavelength λ 800. The non-linear refractive index of the deposited films was investigated. The linear optical susceptibility of pentacene thin film was calculated, and we observed the non-linear optical susceptibility of pentacene thin film at about 6 × 10-13 esu. The advantage of this work is to use of spectroscopic method to calculate the liner and non-liner optical response of pentacene thin films rather than expensive Z-scan. The calculated optical behavior of the pentacene thin films could be used in the organic thin films base advanced optoelectronic devices such as telecommunications devices.

  7. Testing linear growth rate formulas of non-scale endogenous growth models

    Ziesemer, Thomas

    2017-01-01

    Endogenous growth theory has produced formulas for steady-state growth rates of income per capita which are linear in the growth rate of the population. Depending on the details of the models, slopes and intercepts are positive, zero or negative. Empirical tests have taken over the assumption of

  8. High-performance small-scale solvers for linear Model Predictive Control

    Frison, Gianluca; Sørensen, Hans Henrik Brandenborg; Dammann, Bernd

    2014-01-01

    , with the two main research areas of explicit MPC and tailored on-line MPC. State-of-the-art solvers in this second class can outperform optimized linear-algebra libraries (BLAS) only for very small problems, and do not explicitly exploit the hardware capabilities, relying on compilers for that. This approach...

  9. Towards TeV-scale electron-positron collisions: the Compact Linear Collider (CLIC)

    Doebert, Steffen; Sicking, Eva

    2018-02-01

    The Compact Linear Collider (CLIC), a future electron-positron collider at the energy frontier, has the potential to change our understanding of the universe. Proposed to follow the Large Hardron Collider (LHC) programme at CERN, it is conceived for precision measurements as well as for searches for new phenomena.

  10. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

    Pinski, Peter; Riplinger, Christoph; Neese, Frank, E-mail: evaleev@vt.edu, E-mail: frank.neese@cec.mpg.de [Max Planck Institute for Chemical Energy Conversion, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr (Germany); Valeev, Edward F., E-mail: evaleev@vt.edu, E-mail: frank.neese@cec.mpg.de [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)

    2015-07-21

    In this work, a systematic infrastructure is described that formalizes concepts implicit in previous work and greatly simplifies computer implementation of reduced-scaling electronic structure methods. The key concept is sparse representation of tensors using chains of sparse maps between two index sets. Sparse map representation can be viewed as a generalization of compressed sparse row, a common representation of a sparse matrix, to tensor data. By combining few elementary operations on sparse maps (inversion, chaining, intersection, etc.), complex algorithms can be developed, illustrated here by a linear-scaling transformation of three-center Coulomb integrals based on our compact code library that implements sparse maps and operations on them. The sparsity of the three-center integrals arises from spatial locality of the basis functions and domain density fitting approximation. A novel feature of our approach is the use of differential overlap integrals computed in linear-scaling fashion for screening products of basis functions. Finally, a robust linear scaling domain based local pair natural orbital second-order Möller-Plesset (DLPNO-MP2) method is described based on the sparse map infrastructure that only depends on a minimal number of cutoff parameters that can be systematically tightened to approach 100% of the canonical MP2 correlation energy. With default truncation thresholds, DLPNO-MP2 recovers more than 99.9% of the canonical resolution of the identity MP2 (RI-MP2) energy while still showing a very early crossover with respect to the computational effort. Based on extensive benchmark calculations, relative energies are reproduced with an error of typically <0.2 kcal/mol. The efficiency of the local MP2 (LMP2) method can be drastically improved by carrying out the LMP2 iterations in a basis of pair natural orbitals. While the present work focuses on local electron correlation, it is of much broader applicability to computation with sparse tensors in

  11. Fast-forward scaling theory for phase imprinting on a BEC: creation of a wave packet with uniform momentum density and loading to Bloch states without disturbance

    Masuda, Shumpei; Nakamura, Katsuhiro; Nakahara, Mikio

    2018-02-01

    We study phase imprinting on Bose-Einstein condensates (BECs) with the fast-forward scaling theory revealing a nontrivial scaling property in quantum dynamics. We introduce a wave packet with uniform momentum density (WPUM) which has peculiar properties but is short-lived. The fast-forward scaling theory is applied to derive the driving potential for creation of the WPUMs in a predetermined time. Fast manipulation is essential for the creation of WPUMs because of the instability of the state. We also study loading of a BEC into a predetermined Bloch state in the lowest band from the ground state of a periodic potential. Controlled linear potential is not sufficient for creation of the Bloch state with large wavenumber because the change in the amplitude of the order parameter is not negligible. We derive the exact driving potential for creation of predetermined Bloch states using the obtained theory.

  12. Scaling of energy confinement with minor radius, current and density in Doublet III Ohmically heated plasmas

    Ejima, S.; Petrie, T.W.; Riviere, A.C.

    1982-01-01

    The dependence of plasma energy confinement on minor radius, density and plasma current is described for Ohmically heated near-circular plasmas in Doublet III. A wide range of parameters is used for the study of scaling laws; the plasma minor radius defined by the flux surface in contact with limiter is varied by a factor of 2 (a = 44, 32, and 23 cm), the line average plasma density, nsub(e)-bar, is varied by a factor of 20 from 0.5 to 10 x 10 13 cm -3 (nsub(e)-bar R 0 /Bsub(T) = 0.3 to 6 x 10 14 cm -2 .kG -1 ) and the plasma current, I, is varied by a factor of 6 from 120 to 718 kA. The range of the limiter safety factor, qsub(L), is from 2 to 12. - For plasmas with a = 23 and 32 cm, the scaling law at low nsub(e)-bar for the gross electron energy confinement time can be written as (s, cm) tausub(Ee)sup(G) approx.= 3.6 x 10 -19 nsub(e)-bar a 2 qsub(c)sup(3/4), where qsub(c) = 2πa 2 Bsub(T)/μ 0 IR 0 . For the 44-cm plasmas, tausub(Ee)sup(G) is about 1.8 times less than predicted by this scaling, possibly owing to the change in limiter configuration and small plasma-wall separation and/or the aspect ratio change. At high nsub(e)-bar, tausub(Ee)sup(G) saturates and in many cases decreases with nsub(e)-bar but increases with I in a classical-like manner. The dependence of tausub(Ee)sup(G) on a is considerably weakened. The confinement behaviour can be explained by taking an ion thermal conductivity 2 to 7 times that given by Hinton-Hazeltine's neoclassical theory with a lumped-Zsub(eff) impurity model. Within this range the enhancement factor increases with a or a/R 0 . The electron thermal conductivity evaluated at half-temperature radius where most of the thermal insulation occurs sharply increases with average current density within that radius, but does not depend on a within the uncertainties of the measurements. (author)

  13. Imprint of non-linear effects on HI intensity mapping on large scales

    Umeh, Obinna, E-mail: umeobinna@gmail.com [Department of Physics and Astronomy, University of the Western Cape, Cape Town 7535 (South Africa)

    2017-06-01

    Intensity mapping of the HI brightness temperature provides a unique way of tracing large-scale structures of the Universe up to the largest possible scales. This is achieved by using a low angular resolution radio telescopes to detect emission line from cosmic neutral Hydrogen in the post-reionization Universe. We use general relativistic perturbation theory techniques to derive for the first time the full expression for the HI brightness temperature up to third order in perturbation theory without making any plane-parallel approximation. We use this result and the renormalization prescription for biased tracers to study the impact of nonlinear effects on the power spectrum of HI brightness temperature both in real and redshift space. We show how mode coupling at nonlinear order due to nonlinear bias parameters and redshift space distortion terms modulate the power spectrum on large scales. The large scale modulation may be understood to be due to the effective bias parameter and effective shot noise.

  14. Plant diversity increases with the strength of negative density dependence at the global scale

    LaManna, Joseph A.; Mangan, Scott A.; Alonso, Alfonso; Bourg, Norman; Brockelman, Warren Y.; Bunyavejchewin, Sarayudh; Chang, Li-Wan; Chiang, Jyh-Min; Chuyong, George B.; Clay, Keith; Condit, Richard; Cordell, Susan; Davies, Stuart J.; Furniss, Tucker J.; Giardina, Christian P.; Gunatilleke, I.A.U. Nimal; Gunatilleke, C.V. Savitri; He, Fangliang; Howe, Robert W.; Hubbell, Stephen P.; Hsieh, Chang-Fu; Inman-Narahari, Faith M.; Janik, David; Johnson, Daniel J.; Kenfack, David; Korte, Lisa; Kral, Kamil; Larson, Andrew J.; Lutz, James A.; McMahon, Sean M.; McShea, William J.; Memiaghe, Herve R.; Nathalang, Anuttara; Novotny, Vojtech; Ong, Perry S.; Orwig, David A.; Ostertag, Rebecca; Parker, Geoffrey G.; Phillips, Richard P.; Sack, Lawren; Sun, I-Fang; Tello, J. Sebastian; Thomas, Duncan W.; Turner, Benjamin L.; Vela Diaz, Dilys M.; Vrska, Tomas; Weiblen, George D.; Wolf, Amy; Yap, Sandra; Myers, Jonathan A.

    2017-01-01

    Theory predicts that higher biodiversity in the tropics is maintained by specialized interactions among plants and their natural enemies that result in conspecific negative density dependence (CNDD). By using more than 3000 species and nearly 2.4 million trees across 24 forest plots worldwide, we show that global patterns in tree species diversity reflect not only stronger CNDD at tropical versus temperate latitudes but also a latitudinal shift in the relationship between CNDD and species abundance. CNDD was stronger for rare species at tropical versus temperate latitudes, potentially causing the persistence of greater numbers of rare species in the tropics. Our study reveals fundamental differences in the nature of local-scale biotic interactions that contribute to the maintenance of species diversity across temperate and tropical communities.

  15. Generation of pyroclastic density currents from pyroclastic fountaining or transient explosions: insights from large scale experiments

    Sulpizio, Roberto; Dellino, Pierfrancesco; Mele, Daniela; La Volpe, Luigi [CIRISIVU, c/o Dipartimento Geomineralogico, via Orabona 4, 70125, Bari (Italy)], E-mail: r.sulpizio@geomin.uniba.it

    2008-10-01

    Pyroclastic density currents (PDCs) are among the most amazing, complex and dangerous volcanic phenomena. They are moving mixtures of particles and gas that flow across the ground, and originate in different ways and from various sources, during explosive eruptions or gravity-driven collapse of domes. We present results from experimental work to investigate the generation of large-scale, multiphase, gravity-driven currents. The experiments described here are particularly devoted to understanding the inception and development of PDCs under impulsive injection conditions by means of the fast application of a finite stress to a finite mass of pyroclastic particles via expansion of compressed gas. We find that, in summary, PDC generation from collapse of pressure-adjusted or overpressurised pyroclastic jets critically depends on behaviour of injection into the atmosphere, which controls the collapsing mechanisms and then the physical parameters of the initiating current.

  16. Linear and curvilinear correlations of brain gray matter volume and density with age using voxel-based morphometry with the Akaike information criterion in 291 healthy children.

    Taki, Yasuyuki; Hashizume, Hiroshi; Thyreau, Benjamin; Sassa, Yuko; Takeuchi, Hikaru; Wu, Kai; Kotozaki, Yuka; Nouchi, Rui; Asano, Michiko; Asano, Kohei; Fukuda, Hiroshi; Kawashima, Ryuta

    2013-08-01

    We examined linear and curvilinear correlations of gray matter volume and density in cortical and subcortical gray matter with age using magnetic resonance images (MRI) in a large number of healthy children. We applied voxel-based morphometry (VBM) and region-of-interest (ROI) analyses with the Akaike information criterion (AIC), which was used to determine the best-fit model by selecting which predictor terms should be included. We collected data on brain structural MRI in 291 healthy children aged 5-18 years. Structural MRI data were segmented and normalized using a custom template by applying the diffeomorphic anatomical registration using exponentiated lie algebra (DARTEL) procedure. Next, we analyzed the correlations of gray matter volume and density with age in VBM with AIC by estimating linear, quadratic, and cubic polynomial functions. Several regions such as the prefrontal cortex, the precentral gyrus, and cerebellum showed significant linear or curvilinear correlations between gray matter volume and age on an increasing trajectory, and between gray matter density and age on a decreasing trajectory in VBM and ROI analyses with AIC. Because the trajectory of gray matter volume and density with age suggests the progress of brain maturation, our results may contribute to clarifying brain maturation in healthy children from the viewpoint of brain structure. Copyright © 2012 Wiley Periodicals, Inc.

  17. Constraining self-interacting dark matter with scaling laws of observed halo surface densities

    Bondarenko, Kyrylo; Boyarsky, Alexey; Bringmann, Torsten; Sokolenko, Anastasia

    2018-04-01

    The observed surface densities of dark matter halos are known to follow a simple scaling law, ranging from dwarf galaxies to galaxy clusters, with a weak dependence on their virial mass. Here we point out that this can not only be used to provide a method to determine the standard relation between halo mass and concentration, but also to use large samples of objects in order to place constraints on dark matter self-interactions that can be more robust than constraints derived from individual objects. We demonstrate our method by considering a sample of about 50 objects distributed across the whole halo mass range, and by modelling the effect of self-interactions in a way similar to what has been previously done in the literature. Using additional input from simulations then results in a constraint on the self-interaction cross section per unit dark matter mass of about σ/mχlesssim 0.3 cm2/g. We expect that these constraints can be significantly improved in the future, and made more robust, by i) an improved modelling of the effect of self-interactions, both theoretical and by comparison with simulations, ii) taking into account a larger sample of objects and iii) by reducing the currently still relatively large uncertainties that we conservatively assign to the surface densities of individual objects. The latter can be achieved in particular by using kinematic observations to directly constrain the average halo mass inside a given radius, rather than fitting the data to a pre-selected profile and then reconstruct the mass. For a velocity-independent cross-section, our current result is formally already somewhat smaller than the range 0.5‑5 cm2/g that has been invoked to explain potential inconsistencies between small-scale observations and expectations in the standard collisionless cold dark matter paradigm.

  18. Small scale structure of magnetospheric electron density through on-line tracking of plasma resonances

    Higel, B.

    1978-01-01

    The plasma resonance phenomena observed at fsub(pe), nfsub(ce), and fsub(qn) by the GEOS-1 S-301 relaxation sounder are identified through a pattern recognition software process implemented in a mini-computer which receives on-line the compressed data. First, this processing system distributes in real time fsub(pe) and fsub(ce) measurements to the ground media. Second, it drives and controls automatically the S-301 on-board experiment by sending appropriate telecommands: the tracking of resonances is performed by shortening the frequency sweeps to a narrow range centered on the resonance location. Examples of such tracking sequences are presented, exhibiting sampling rates of the electron density measurements from once every 22s (slowest rate) to once every 86 ms (highest rate available). The results give evidence of the existence of very small scale structures in the magnetospheric density, having characteristic sizes of the order of a few 10 2 m or/and a few 10 -1 s. The relative amplitude of these density fluctuations is typically 1%. Because of satellite spinning, fixed frequency sounding sequences allow to measure in a few seconds the directivity features of the plasma resonance signals. Examples of directional patterns in the plane perpendicular to the geomagnetic field are presented: the electrostatic nature of the waves received at fsub(pe), nfsub(ce), and fsub(qn) being consistent with these patterns, the corresponding k vector orientations become available. The Bernstein modes properties are used to interpret the nfsub(ce) and fsub(qn) results. (Auth.)

  19. A macroevolutionary explanation for energy equivalence in the scaling of body size and population density.

    Damuth, John

    2007-05-01

    Across a wide array of animal species, mean population densities decline with species body mass such that the rate of energy use of local populations is approximately independent of body size. This "energetic equivalence" is particularly evident when ecological population densities are plotted across several or more orders of magnitude in body mass and is supported by a considerable body of evidence. Nevertheless, interpretation of the data has remained controversial, largely because of the difficulty of explaining the origin and maintenance of such a size-abundance relationship in terms of purely ecological processes. Here I describe results of a simulation model suggesting that an extremely simple mechanism operating over evolutionary time can explain the major features of the empirical data. The model specifies only the size scaling of metabolism and a process where randomly chosen species evolve to take resource energy from other species. This process of energy exchange among particular species is distinct from a random walk of species abundances and creates a situation in which species populations using relatively low amounts of energy at any body size have an elevated extinction risk. Selective extinction of such species rapidly drives size-abundance allometry in faunas toward approximate energetic equivalence and maintains it there.

  20. Thermospheric mass density model error variance as a function of time scale

    Emmert, J. T.; Sutton, E. K.

    2017-12-01

    In the increasingly crowded low-Earth orbit environment, accurate estimation of orbit prediction uncertainties is essential for collision avoidance. Poor characterization of such uncertainty can result in unnecessary and costly avoidance maneuvers (false positives) or disregard of a collision risk (false negatives). Atmospheric drag is a major source of orbit prediction uncertainty, and is particularly challenging to account for because it exerts a cumulative influence on orbital trajectories and is therefore not amenable to representation by a single uncertainty parameter. To address this challenge, we examine the variance of measured accelerometer-derived and orbit-derived mass densities with respect to predictions by thermospheric empirical models, using the data-minus-model variance as a proxy for model uncertainty. Our analysis focuses mainly on the power spectrum of the residuals, and we construct an empirical model of the variance as a function of time scale (from 1 hour to 10 years), altitude, and solar activity. We find that the power spectral density approximately follows a power-law process but with an enhancement near the 27-day solar rotation period. The residual variance increases monotonically with altitude between 250 and 550 km. There are two components to the variance dependence on solar activity: one component is 180 degrees out of phase (largest variance at solar minimum), and the other component lags 2 years behind solar maximum (largest variance in the descending phase of the solar cycle).

  1. Comparison of the convergence properties of linear-scaling electronic-structure schemes for nonorthogonal bases

    Stephan, Uwe

    2000-01-01

    This paper presents a detailed comparison of the convergence properties of density-matrix and localized-orbital O(N) functionals within 512-atom cells of amorphous carbon using a first-principles local-orbital Hamiltonian. The functionals were minimized by means of the conventional but tensorially incorrect covariant derivatives as well as the correct contravariant derivatives. While the correct derivatives result in a much faster minimization, the energies obtained in this case are somewhat higher compared to using the covariant derivatives. However, we present a representation of the density-matrix functional which requires shorter minimization times and yet returns more accurate energies for practical sizes of the localization regions. Furthermore, while the density-matrix functional is superior in efficiency to the orbital-based functional when using the incorrect derivatives, both functionals exhibit similar decay properties in terms of conjugate-gradient iterations for the correct derivatives. This makes the orbital-based functional faster, especially when minimal sets of Wannier-like functions and projected initial functions can be used

  2. An exponential scaling law for the strain dependence of the Nb3Sn critical current density

    Bordini, B; Alknes, P; Bottura, L; Rossi, L; Valentinis, D

    2013-01-01

    The critical current density of the Nb 3 Sn superconductor is strongly dependent on the strain applied to the material. In order to investigate this dependence, it is a common practice to measure the critical current of Nb 3 Sn strands for different values of applied axial strain. In the literature, several models have been proposed to describe these experimental data in the reversible strain region. All these models are capable of fitting the measurement results in the strain region where data are collected, but tend to predict unphysical trends outside the range of data, and especially for large strain values. In this paper we present a model of a new strain function, together with the results obtained by applying the new scaling law on relevant datasets. The data analyzed consisted of the critical current measurements at 4.2 K that were carried out under applied axial strain at Durham University and the University of Geneva on different strand types. With respect to the previous models proposed, the new scaling function does not present problems at large strain values, has a lower number of fitting parameters (only two instead of three or four), and is very stable, so that, starting from few experimental points, it can estimate quite accurately the strand behavior in a strain region where there are no data. A relationship is shown between the proposed strain function and the elastic strain energy, and an analogy is drawn with the exponential form of the McMillan equation for the critical temperature. (paper)

  3. Synthesis of Polyimides in Molecular-Scale Confinement for Low-Density Hybrid Nanocomposites.

    Isaacson, Scott G; Fostvedt, Jade I; Koerner, Hilmar; Baur, Jeffery W; Lionti, Krystelle; Volksen, Willi; Dubois, Geraud; Dauskardt, Reinhold H

    2017-11-08

    In this work, we exploit a confinement-induced molecular synthesis and a resulting bridging mechanism to create confined polyimide thermoset nanocomposites that couple molecular confinement-enhanced toughening with an unprecedented combination of high-temperature properties at low density. We describe a synthesis strategy that involves the infiltration of individual polymer chains through a nanoscale porous network while simultaneous imidization reactions increase the molecular backbone stiffness. In the extreme limit where the confinement length scale is much smaller than the polymer's molecular size, confinement-induced molecular mechanisms give rise to exceptional mechanical properties. We find that polyimide oligomers can undergo cross-linking reactions even in such molecular-scale confinement, increasing the molecular weight of the organic phase and toughening the nanocomposite through a confinement-induced energy dissipation mechanism. This work demonstrates that the confinement-induced molecular bridging mechanism can be extended to thermoset polymers with multifunctional properties, such as excellent thermo-oxidative stability and high service temperatures (>350 °C).

  4. A large-scale linear complementarity model of the North American natural gas market

    Gabriel, Steven A.; Jifang Zhuang; Kiet, Supat

    2005-01-01

    The North American natural gas market has seen significant changes recently due to deregulation and restructuring. For example, third party marketers can contract for transportation and purchase of gas to sell to end-users. While the intent was a more competitive market, the potential for market power exists. We analyze this market using a linear complementarity equilibrium model including producers, storage and peak gas operators, third party marketers and four end-use sectors. The marketers are depicted as Nash-Cournot players determining supply to meet end-use consumption, all other players are in perfect competition. Results based on National Petroleum Council scenarios are presented. (Author)

  5. Non-linear corrections to the cosmological matter power spectrum and scale-dependent galaxy bias: implications for parameter estimation

    Hamann, Jan; Hannestad, Steen; Melchiorri, Alessandro; Wong, Yvonne Y Y

    2008-01-01

    We explore and compare the performances of two non-linear correction and scale-dependent biasing models for the extraction of cosmological information from galaxy power spectrum data, especially in the context of beyond-ΛCDM (CDM: cold dark matter) cosmologies. The first model is the well known Q model, first applied in the analysis of Two-degree Field Galaxy Redshift Survey data. The second, the P model, is inspired by the halo model, in which non-linear evolution and scale-dependent biasing are encapsulated in a single non-Poisson shot noise term. We find that while the two models perform equally well in providing adequate correction for a range of galaxy clustering data in standard ΛCDM cosmology and in extensions with massive neutrinos, the Q model can give unphysical results in cosmologies containing a subdominant free-streaming dark matter whose temperature depends on the particle mass, e.g., relic thermal axions, unless a suitable prior is imposed on the correction parameter. This last case also exposes the danger of analytic marginalization, a technique sometimes used in the marginalization of nuisance parameters. In contrast, the P model suffers no undesirable effects, and is the recommended non-linear correction model also because of its physical transparency

  6. Non-linear corrections to the cosmological matter power spectrum and scale-dependent galaxy bias: implications for parameter estimation

    Hamann, Jan; Hannestad, Steen; Melchiorri, Alessandro; Wong, Yvonne Y. Y.

    2008-07-01

    We explore and compare the performances of two non-linear correction and scale-dependent biasing models for the extraction of cosmological information from galaxy power spectrum data, especially in the context of beyond-ΛCDM (CDM: cold dark matter) cosmologies. The first model is the well known Q model, first applied in the analysis of Two-degree Field Galaxy Redshift Survey data. The second, the P model, is inspired by the halo model, in which non-linear evolution and scale-dependent biasing are encapsulated in a single non-Poisson shot noise term. We find that while the two models perform equally well in providing adequate correction for a range of galaxy clustering data in standard ΛCDM cosmology and in extensions with massive neutrinos, the Q model can give unphysical results in cosmologies containing a subdominant free-streaming dark matter whose temperature depends on the particle mass, e.g., relic thermal axions, unless a suitable prior is imposed on the correction parameter. This last case also exposes the danger of analytic marginalization, a technique sometimes used in the marginalization of nuisance parameters. In contrast, the P model suffers no undesirable effects, and is the recommended non-linear correction model also because of its physical transparency.

  7. Sequential computation of elementary modes and minimal cut sets in genome-scale metabolic networks using alternate integer linear programming

    Song, Hyun-Seob; Goldberg, Noam; Mahajan, Ashutosh; Ramkrishna, Doraiswami

    2017-03-27

    Elementary (flux) modes (EMs) have served as a valuable tool for investigating structural and functional properties of metabolic networks. Identification of the full set of EMs in genome-scale networks remains challenging due to combinatorial explosion of EMs in complex networks. It is often, however, that only a small subset of relevant EMs needs to be known, for which optimization-based sequential computation is a useful alternative. Most of the currently available methods along this line are based on the iterative use of mixed integer linear programming (MILP), the effectiveness of which significantly deteriorates as the number of iterations builds up. To alleviate the computational burden associated with the MILP implementation, we here present a novel optimization algorithm termed alternate integer linear programming (AILP). Results: Our algorithm was designed to iteratively solve a pair of integer programming (IP) and linear programming (LP) to compute EMs in a sequential manner. In each step, the IP identifies a minimal subset of reactions, the deletion of which disables all previously identified EMs. Thus, a subsequent LP solution subject to this reaction deletion constraint becomes a distinct EM. In cases where no feasible LP solution is available, IP-derived reaction deletion sets represent minimal cut sets (MCSs). Despite the additional computation of MCSs, AILP achieved significant time reduction in computing EMs by orders of magnitude. The proposed AILP algorithm not only offers a computational advantage in the EM analysis of genome-scale networks, but also improves the understanding of the linkage between EMs and MCSs.

  8. Scaling Properties of Particle Density Fields Formed in Simulated Turbulent Flows

    Hogan, Robert C.; Cuzzi, Jeffrey N.; Dobrovolskis, Anthony R.; DeVincenzi, Donald (Technical Monitor)

    1998-01-01

    Direct numerical simulations (DNS) of particle concentrations in fully developed 3D turbulence were carried out in order to study the nonuniform structure of the particle density field. Three steady-state turbulent fluid fields with Taylor microscale Reynolds numbers (Re(sub lambda)) of 40, 80 and 140 were generated by solving the Navier-Stokes equations with pseudospectral methods. Large scale forcing was used to drive the turbulence and maintain temporal stationarity. The response of the particles to the fluid was parameterized by the particle Stokes number St, defined as the ratio of the particle's stopping time to the mean period of eddies on the Kolmogorov scale (eta). In this paper, we consider only passive particles optimally coupled to these eddies (St approx. = 1) because of their tendency to concentrate more than particles with lesser or greater St values. The trajectories of up to 70 million particles were tracked in the equilibrated turbulent flows until the particle concentration field reached a statistically stationary state. The nonuniform structure of the concentration fields was characterized by the multifractal singularity spectrum, f(alpha), derived from measures obtained after binning particles into cells ranging from 2(eta) to 15(eta) in size. We observed strong systematic variations of f(alpha) across this scale range in all three simulations and conclude that the particle concentration field is not statistically self similar across the scale range explored. However, spectra obtained at the 2(eta), 4(eta), and 8(eta) scales of each flow case were found to be qualitatively similar. This result suggests that the local structure of the particle concentration field may be flow-Independent. The singularity spectra found for 2n-sized cells were used to predict concentration distributions in good agreement with those obtained directly from the particle data. This Singularity spectrum has a shape similar to the analogous spectrum derived for the

  9. Genome-scale regression analysis reveals a linear relationship for promoters and enhancers after combinatorial drug treatment

    Rapakoulia, Trisevgeni

    2017-08-09

    Motivation: Drug combination therapy for treatment of cancers and other multifactorial diseases has the potential of increasing the therapeutic effect, while reducing the likelihood of drug resistance. In order to reduce time and cost spent in comprehensive screens, methods are needed which can model additive effects of possible drug combinations. Results: We here show that the transcriptional response to combinatorial drug treatment at promoters, as measured by single molecule CAGE technology, is accurately described by a linear combination of the responses of the individual drugs at a genome wide scale. We also find that the same linear relationship holds for transcription at enhancer elements. We conclude that the described approach is promising for eliciting the transcriptional response to multidrug treatment at promoters and enhancers in an unbiased genome wide way, which may minimize the need for exhaustive combinatorial screens.

  10. The Study of Non-Linear Acceleration of Particles during Substorms Using Multi-Scale Simulations

    Ashour-Abdalla, Maha

    2011-01-01

    To understand particle acceleration during magnetospheric substorms we must consider the problem on multple scales ranging from the large scale changes in the entire magnetosphere to the microphysics of wave particle interactions. In this paper we present two examples that demonstrate the complexity of substorm particle acceleration and its multi-scale nature. The first substorm provided us with an excellent example of ion acceleration. On March 1, 2008 four THEMIS spacecraft were in a line extending from 8 R E to 23 R E in the magnetotail during a very large substorm during which ions were accelerated to >500 keV. We used a combination of a global magnetohydrodynamic and large scale kinetic simulations to model the ion acceleration and found that the ions gained energy by non-adiabatic trajectories across the substorm electric field in a narrow region extending across the magnetotail between x = -10 R E and x = -15 R E . In this strip called the 'wall region' the ions move rapidly in azimuth and gain 100s of keV. In the second example we studied the acceleration of electrons associated with a pair of dipolarization fronts during a substorm on February 15, 2008. During this substorm three THEMIS spacecraft were grouped in the near-Earth magnetotail (x ∼-10 R E ) and observed electron acceleration of >100 keV accompanied by intense plasma waves. We used the MHD simulations and analytic theory to show that adiabatic motion (betatron and Fermi acceleration) was insufficient to account for the electron acceleration and that kinetic processes associated with the plasma waves were important.

  11. Flexible non-linear predictive models for large-scale wind turbine diagnostics

    Bach-Andersen, Martin; Rømer-Odgaard, Bo; Winther, Ole

    2017-01-01

    We demonstrate how flexible non-linear models can provide accurate and robust predictions on turbine component temperature sensor data using data-driven principles and only a minimum of system modeling. The merits of different model architectures are evaluated using data from a large set...... of turbines operating under diverse conditions. We then go on to test the predictive models in a diagnostic setting, where the output of the models are used to detect mechanical faults in rotor bearings. Using retrospective data from 22 actual rotor bearing failures, the fault detection performance...... of the models are quantified using a structured framework that provides the metrics required for evaluating the performance in a fleet wide monitoring setup. It is demonstrated that faults are identified with high accuracy up to 45 days before a warning from the hard-threshold warning system....

  12. Study of vibrations and stabilization of linear collider final doublets at the sub-nanometer scale

    Bolzon, B.

    2007-11-01

    CLIC is one of the current projects of high energy linear colliders. Vertical beam sizes of 0.7 nm at the time of the collision and fast ground motion of a few nanometers impose an active stabilization of the final doublets at a fifth of nanometer above 4 Hz. The majority of my work concerned vibrations and active stabilization study of cantilever and slim beams in order to be representative of the final doublets of CLIC. In a first part, measured performances of different types of vibration sensors associated to an appropriate instrumentation showed that accurate measurements of ground motion are possible from 0.1 Hz up to 2000 Hz on a quiet site. Also, electrochemical sensors answering a priori the specifications of CLIC can be incorporated in the active stabilization at a fifth of nanometer. In a second part, an experimental and numerical study of beam vibrations enabled to validate the efficiency of the numerical prediction incorporated then in the simulation of the active stabilization. Also, a study of the impact of ground motion and of acoustic noise on beam vibrations showed that an active stabilization is necessary at least up to 1000 Hz. In a third part, results on the active stabilization of a beam at its two first resonances are shown down to amplitudes of a tenth of nanometer above 4 Hz by using in parallel a commercial system performing passive and active stabilization of the clamping. The last part is related to a study of a support for the final doublets of a linear collider prototype in phase of finalization, the ATF2 prototype. This work showed that relative motion between this support and the ground is below imposed tolerances (6 nm above 0.1 Hz) with appropriate boundary conditions. (author)

  13. CLIMATIC SIGNALS FROM INTRA-ANNUAL DENSITY FLUCTUATION FREQUENCY IN MEDITERRANEAN PINES AT A REGIONAL SCALE

    Enrica eZalloni

    2016-05-01

    Full Text Available Tree rings provide information about the climatic conditions during the growing season by recording them in different anatomical features, such as Intra-Annual Density Fluctuations (IADFs. IADFs are intra-annual changes of wood density appearing as latewood-like cells within earlywood, or earlywood-like cells within latewood. The occurrence of IADFs is dependent on the age and size of the tree, and it is triggered by climatic drivers. The variations of IADF frequency of different species and their dependence on climate across a wide geographical range have still to be explored. The objective of this study is to investigate the effect of age, tree-ring width and climate on IADF formation and frequency at a regional scale across the Mediterranean Basin in Pinus halepensis Mill., Pinus pinaster Ait. and Pinus pinea L. The analyzed tree-ring network was composed of P. pinea trees growing at 11 sites (2 in Italy, 4 in Spain and 4 in Portugal, P. pinaster from 19 sites (2 in Italy, 13 in Spain and 4 in Portugal, and P. halepensis from 38 sites in Spain. The correlations between IADF frequency and monthly minimum, mean and maximum temperatures, as well as between IADF frequency and total precipitation, were analyzed. A significant negative relationship between IADF frequency and tree-ring age was found for the three Mediterranean pines. Moreover, IADFs were more frequent in wider rings than in narrower ones, although the widest rings showed a reduced IADF frequency. Wet conditions during late summer/early autumn triggered the formation of IADFs in the three species. Our results suggest the existence of a common climatic driver for the formation of IADFs in Mediterranean pines, highlighting the potential use of IADF frequency as a proxy for climate reconstructions with geographical resolution.

  14. Climatic Signals from Intra-annual Density Fluctuation Frequency in Mediterranean Pines at a Regional Scale

    Zalloni, Enrica; de Luis, Martin; Campelo, Filipe; Novak, Klemen; De Micco, Veronica; Di Filippo, Alfredo; Vieira, Joana; Nabais, Cristina; Rozas, Vicente; Battipaglia, Giovanna

    2016-01-01

    Tree rings provide information about the climatic conditions during the growing season by recording them in different anatomical features, such as intra-annual density fluctuations (IADFs). IADFs are intra-annual changes of wood density appearing as latewood-like cells within earlywood, or earlywood-like cells within latewood. The occurrence of IADFs is dependent on the age and size of the tree, and it is triggered by climatic drivers. The variations of IADF frequency of different species and their dependence on climate across a wide geographical range have still to be explored. The objective of this study is to investigate the effect of age, tree-ring width and climate on IADF formation and frequency at a regional scale across the Mediterranean Basin in Pinus halepensis Mill., Pinus pinaster Ait., and Pinus pinea L. The analyzed tree-ring network was composed of P. pinea trees growing at 10 sites (2 in Italy, 4 in Spain, and 4 in Portugal), P. pinaster from 19 sites (2 in Italy, 13 in Spain, and 4 in Portugal), and P. halepensis from 38 sites in Spain. The correlations between IADF frequency and monthly minimum, mean and maximum temperatures, as well as between IADF frequency and total precipitation, were analyzed. A significant negative relationship between IADF frequency and tree-ring age was found for the three Mediterranean pines. Moreover, IADFs were more frequent in wider rings than in narrower ones, although the widest rings showed a reduced IADF frequency. Wet conditions during late summer/early autumn triggered the formation of IADFs in the three species. Our results suggest the existence of a common climatic driver for the formation of IADFs in Mediterranean pines, highlighting the potential use of IADF frequency as a proxy for climate reconstructions with geographical resolution. PMID:27200052

  15. Scattering effects of small-scale density fluctuations on reflectometric measurements in a tokamak plasma

    Garcia, J.P.; Manso, M.E.; Serra, F.M.; Mendonca, J.T.

    1989-01-01

    When a wave propagates in a non homogeneous fluctuating plasma part of the incident energy is scattered out to the nonlinear interaction between the wave and the oscillating modes perturbing the plasma. The possibility of enhanced scattering at the cutoff layer, where reflection of the incident wave occurs, has been recently suggested as the basis of a reflectometric experiment to determine the spatial location of small scale fluctuations in a fusion plasma. Here we report on the development of a theoretical model to evaluate the flux of energy scattered by fluctuations, in order to give insight about the interpretation of measurements using a microwave reflectometry diagnostic in a tokamak. The scattered field is obtained through the resolution of a (non-homogeneous) wave propagation equation where the source term is related with the nonlinear current due to the interaction between the incident wave and local fluctuations. We use a slab model for the plasma, and an ordinary (0) wave propagation along the density gradient is considered. The amplitude of the scattered wave at the border of the plasma is estimated. In order to know the contributions to the energy scattered both from the propagation region and the reflecting layer, an approach was used where perturbations are modelled by spatial step functions at several layers. The main contribution to the scattered power comes from the cutoff region, where the electric field amplitude swells as compared with the incident value. Considering the reflectometric system recently installed on the ASDEX tokamak, and using typical density profiles, expected values of the 'swelling factor' have been numerically evaluated. The role of incoherent scattering due to drift wave activity is discussed as well as the coherent scattering due to fluctuations induced by lower hybrid (LH) waves. (author) 2 refs., 4 figs

  16. Power spectral density and scaling exponent of high frequency global solar radiation sequences

    Calif, Rudy; Schmitt, François G.; Huang, Yongxiang

    2013-04-01

    invariance: Iq(f) ~ f-?(q) , ?(q) is the scaling exponent. This allows to characterize the scaling behavior of a process: fractal or multifractal with intermittent properties. For q = 2, the Hilbert spectrum is defined. In this work, The data are collected at the University site of Guadeloupe, an island in the West Indies, located at 16°15 N latitude 60°30 W longitude. Our measurements sampled at 1 Hz were performed during one year period. The analyzed data present a power spectral density E(f) displaying a power law of the form E(f) ~ f-β with 1.6 ˜ β ˜ 2.2 for frequencies f ˜ 0.1 Hz, corresponding to time scales T × 10 s. Furthermore, global solar radiation data possesses multifractal properties. For comparison, other multifractal analysis techniques such as structure functions, MDFA, wavelet leaders are also used. This preliminary work set the basis for further investigation dedicated to simulate and forecast a sequence of solar energy fluctuation under different meteorological conditions, in the multifractal framework.

  17. Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method

    Usvyat, Denis, E-mail: denis.usvyat@chemie.uni-regensburg.de [Institute of Physical and Theoretical Chemistry, University of Regensburg, Universitätsstraße 31, D-93040 Regensburg (Germany)

    2013-11-21

    Theory and implementation of the periodic local MP2-F12 method in the 3*A fixed-amplitude ansatz is presented. The method is formulated in the direct space, employing local representation for the occupied, virtual, and auxiliary orbitals in the form of Wannier functions (WFs), projected atomic orbitals (PAOs), and atom-centered Gaussian-type orbitals, respectively. Local approximations are introduced, restricting the list of the explicitly correlated pairs, as well as occupied, virtual, and auxiliary spaces in the strong orthogonality projector to the pair-specific domains on the basis of spatial proximity of respective orbitals. The 4-index two-electron integrals appearing in the formalism are approximated via the direct-space density fitting technique. In this procedure, the fitting orbital spaces are also restricted to local fit-domains surrounding the fitted densities. The formulation of the method and its implementation exploits the translational symmetry and the site-group symmetries of the WFs. Test calculations are performed on LiH crystal. The results show that the periodic LMP2-F12 method substantially accelerates basis set convergence of the total correlation energy, and even more so the correlation energy differences. The resulting energies are quite insensitive to the resolution-of-the-identity domain sizes and the quality of the auxiliary basis sets. The convergence with the orbital domain size is somewhat slower, but still acceptable. Moreover, inclusion of slightly more diffuse functions, than those usually used in the periodic calculations, improves the convergence of the LMP2-F12 correlation energy with respect to both the size of the PAO-domains and the quality of the orbital basis set. At the same time, the essentially diffuse atomic orbitals from standard molecular basis sets, commonly utilized in molecular MP2-F12 calculations, but problematic in the periodic context, are not necessary for LMP2-F12 treatment of crystals.

  18. Exact spectrum of non-linear chirp scaling and its application in geosynchronous synthetic aperture radar imaging

    Chen Qi

    2013-07-01

    Full Text Available Non-linear chirp scaling (NLCS is a feasible method to deal with time-variant frequency modulation (FM rate problem in synthetic aperture radar (SAR imaging. However, approximations in derivation of NLCS spectrum lead to performance decline in some cases. Presented is the exact spectrum of the NLCS function. Simulation with a geosynchronous synthetic aperture radar (GEO-SAR configuration is implemented. The results show that using the presented spectrum can significantly improve imaging performance, and the NLCS algorithm is suitable for GEO-SAR imaging after modification.

  19. Theoretical explanation of present mirror experiments and linear stability of larger scaled machines

    Berk, H.L.; Baldwin, D.E.; Cutler, T.A.; Lodestro, L.L.; Maron, N.; Pearlstein, L.D.; Rognlien, T.D.; Stewart, J.J.; Watson, D.C.

    1976-01-01

    A quasilinear model for the evolution of the 2XIIB mirror experiment is presented and shown to reproduce the time evolution of the experiment. From quasilinear theory it follows that the energy lifetime is the Spitzer electron drag time for T/sub e/ approximately less than 0.1T/sub i/. By computing the stability boundary of the DCLC mode, with warm plasma stabilization, the electron temperature is predicted as a function of radial scale length. In addition, the effect of finite length corrections to the Alfven cyclotron mode is assessed

  20. Effects of laser wavelength and density scale length on absorption of ultrashort intense lasers on solid-density targets

    Susumu, Kato; Eiichi, Takahashi; Tatsuya, Aota; Yuji, Matsumoto; Isao, Okuda; Yoshiro, Owadano [National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki (Japan)

    2004-07-01

    The interaction of intense laser pulses with overdense plasmas has attracted much interest for the fast igniter concept in inertial fusion energy. Hot electron temperatures and electron energy spectra in the course of interaction between intense laser pulse and overdense plasmas are reexamined from a viewpoint of the difference in laser wavelength. The hot electron temperature measured by a particle-in-cell simulation is scaled by I rather than I{lambda}{sup 2} at the interaction with overdense plasmas with fixed ions, where I and {lambda} are the laser intensity and wavelength, respectively. (authors)

  1. Scaling behavior of ground-state energy cluster expansion for linear polyenes

    Griffin, L. L.; Wu, Jian; Klein, D. J.; Schmalz, T. G.; Bytautas, L.

    Ground-state energies for linear-chain polyenes are additively expanded in a sequence of terms for chemically relevant conjugated substructures of increasing size. The asymptotic behavior of the large-substructure limit (i.e., high-polymer limit) is investigated as a means of characterizing the rapidity of convergence and consequent utility of this energy cluster expansion. Consideration is directed to computations via: simple Hückel theory, a refined Hückel scheme with geometry optimization, restricted Hartree-Fock self-consistent field (RHF-SCF) solutions of fixed bond-length Parisier-Parr-Pople (PPP)/Hubbard models, and ab initio SCF approaches with and without geometry optimization. The cluster expansion in what might be described as the more "refined" approaches appears to lead to qualitatively more rapid convergence: exponentially fast as opposed to an inverse power at the simple Hückel or SCF-Hubbard levels. The substructural energy cluster expansion then seems to merit special attention. Its possible utility in making accurate extrapolations from finite systems to extended polymers is noted.

  2. Multiple linear regression to develop strength scaled equations for knee and elbow joints based on age, gender and segment mass

    D'Souza, Sonia; Rasmussen, John; Schwirtz, Ansgar

    2012-01-01

    and valuable ergonomic tool. Objective: To investigate age and gender effects on the torque-producing ability in the knee and elbow in older adults. To create strength scaled equations based on age, gender, upper/lower limb lengths and masses using multiple linear regression. To reduce the number of dependent...... flexors. Results: Males were signifantly stronger than females across all age groups. Elbow peak torque (EPT) was better preserved from 60s to 70s whereas knee peak torque (KPT) reduced significantly (PGender, thigh mass and age best...... predicted KPT (R2=0.60). Gender, forearm mass and age best predicted EPT (R2=0.75). Good crossvalidation was established for both elbow and knee models. Conclusion: This cross-sectional study of muscle strength created and validated strength scaled equations of EPT and KPT using only gender, segment mass...

  3. Evolution of the phase-space density and the Jeans scale for dark matter derived from the Vlasov-Einstein equation

    Piattella, O.F.; Rodrigues, D.C.; Fabris, J.C.; Pacheco, J.A. de Freitas

    2013-01-01

    We discuss solutions of Vlasov-Einstein equation for collisionless dark matter particles in the context of a flat Friedmann universe. We show that, after decoupling from the primordial plasma, the dark matter phase-space density indicator Q = ρ/(σ 1D 2 ) 3/2 remains constant during the expansion of the universe, prior to structure formation. This well known result is valid for non-relativistic particles and is not ''observer dependent'' as in solutions derived from the Vlasov-Poisson system. In the linear regime, the inclusion of velocity dispersion effects permits to define a physical Jeans length for collisionless matter as function of the primordial phase-space density indicator: λ J = (5π/G) 1/2 Q −1/3 ρ dm −1/6 . The comoving Jeans wavenumber at matter-radiation equality is smaller by a factor of 2-3 than the comoving wavenumber due to free-streaming, contributing to the cut-off of the density fluctuation power spectrum at the lowest scales. We discuss the physical differences between these two scales. For dark matter particles of mass equal to 200 GeV, the derived Jeans mass is 4.3 × 10 −6 M ⊙

  4. Ultra-High Density Single Nanometer-Scale Anodic Alumina Nanofibers Fabricated by Pyrophosphoric Acid Anodizing

    Kikuchi, Tatsuya; Nishinaga, Osamu; Nakajima, Daiki; Kawashima, Jun; Natsui, Shungo; Sakaguchi, Norihito; Suzuki, Ryosuke O.

    2014-12-01

    Anodic oxide fabricated by anodizing has been widely used for nanostructural engineering, but the nanomorphology is limited to only two oxides: anodic barrier and porous oxides. Therefore, the discovery of an additional anodic oxide with a unique nanofeature would expand the applicability of anodizing. Here we demonstrate the fabrication of a third-generation anodic oxide, specifically, anodic alumina nanofibers, by anodizing in a new electrolyte, pyrophosphoric acid. Ultra-high density single nanometer-scale anodic alumina nanofibers (1010 nanofibers/cm2) consisting of an amorphous, pure aluminum oxide were successfully fabricated via pyrophosphoric acid anodizing. The nanomorphologies of the anodic nanofibers can be controlled by the electrochemical conditions. Anodic tungsten oxide nanofibers can also be fabricated by pyrophosphoric acid anodizing. The aluminum surface covered by the anodic alumina nanofibers exhibited ultra-fast superhydrophilic behavior, with a contact angle of less than 1°, within 1 second. Such ultra-narrow nanofibers can be used for various nanoapplications including catalysts, wettability control, and electronic devices.

  5. Parameter scaling toward high-energy density in a quasi-steady flow Z-pinch

    Hughes, M. C.; Shumlak, U.; Nelson, B. A.; Golingo, R. P.; Claveau, E. L.; Doty, S. A.; Forbes, E. G.; Kim, B.; Ross, M. P.

    2016-10-01

    Sheared axial flows are utilized by the ZaP Flow Z-Pinch Experiment to stabilize MHD instabilities. The pinches formed are 50 cm long with radii ranging from 0.3 to 1.0 cm. The plasma is generated in a coaxial acceleration region, similar to a Marshall gun, which provides a steady supply of plasma for approximately 100 us. The power to the plasma is partially decoupled between the acceleration and pinch assembly regions through the use of separate power supplies. Adiabatic scaling of the Bennett relation gives targets for future devices to reach high-energy density conditions or fusion reactors. The applicability of an adiabatic assumption is explored and work is done experimentally to clarify the plasma compression process, which may be more generally polytropic. The device is capable of a much larger parameter space than previous machine iterations, allowing flexibility in the initial conditions of the compression process to preserve stability. This work is supported by DoE FES and NNSA.

  6. Field and temperature scaling of the critical current density in commercial REBCO coated conductors

    Senatore, Carmine; Bonura, Marco; Kulich, Miloslav; Mondonico, Giorgio

    2016-01-01

    Scaling relations describing the electromagnetic behaviour of coated conductors (CCs) greatly simplify the design of REBCO-based devices. The performance of REBCO CCs is strongly influenced by fabrication route, conductor architecture and materials, and these parameters vary from one manufacturer to the others. In the present work we have examined the critical surface for the current density, Jc(T,B,θ ), of coated conductors from six different manufacturers: American Superconductor Co. (US), Bruker HTS GmbH (Germany), Fujikura Ltd. (Japan), SuNAM Co. Ltd. (Korea), SuperOx ZAO (Russia) and SuperPower Inc. (US). Electrical transport and magnetic measurements were performed at temperatures between 4.2 K and 77 K and in magnetic field up to 19 T. Experiments were conducted at three different orientations of the field with respect to the crystallographic c-axis of the REBCO layer, θ = 0deg , 45deg and 90deg , in order to probe the angular anisotropy of Jc. In spite of the large variability of CCs performance, ...

  7. Strength and reversibility of stereotypes for a rotary control with linear scales.

    Chan, Alan H S; Chan, W H

    2008-02-01

    Using real mechanical controls, this experiment studied strength and reversibility of direction-of-motion stereotypes and response times for a rotary control with horizontal and vertical scales. Thirty-eight engineering undergraduates (34 men and 4 women) ages 23 to 47 years (M=29.8, SD=7.7) took part in the experiment voluntarily. The effects of instruction of change of pointer position and control plane on movement compatibility were analyzed with precise quantitative measures of strength and a reversibility index of stereotype. Comparisons of the strength and reversibility values of these two configurations with those of rotary control-circular display, rotary control-digital counter, four-way lever-circular display, and four-way lever-digital counter were made. The results of this study provided significant implications for the industrial design of control panels for improved human performance.

  8. Quantifying feedforward control: a linear scaling model for fingertip forces and object weight.

    Lu, Ying; Bilaloglu, Seda; Aluru, Viswanath; Raghavan, Preeti

    2015-07-01

    The ability to predict the optimal fingertip forces according to object properties before the object is lifted is known as feedforward control, and it is thought to occur due to the formation of internal representations of the object's properties. The control of fingertip forces to objects of different weights has been studied extensively by using a custom-made grip device instrumented with force sensors. Feedforward control is measured by the rate of change of the vertical (load) force before the object is lifted. However, the precise relationship between the rate of change of load force and object weight and how it varies across healthy individuals in a population is not clearly understood. Using sets of 10 different weights, we have shown that there is a log-linear relationship between the fingertip load force rates and weight among neurologically intact individuals. We found that after one practice lift, as the weight increased, the peak load force rate (PLFR) increased by a fixed percentage, and this proportionality was common among the healthy subjects. However, at any given weight, the level of PLFR varied across individuals and was related to the efficiency of the muscles involved in lifting the object, in this case the wrist and finger extensor muscles. These results quantify feedforward control during grasp and lift among healthy individuals and provide new benchmarks to interpret data from neurologically impaired populations as well as a means to assess the effect of interventions on restoration of feedforward control and its relationship to muscular control. Copyright © 2015 the American Physiological Society.

  9. Wavelet Space-Scale-Decomposition Analysis of QSO's Ly$\\alpha$ Absorption Lines: Spectrum of Density Perturbations

    Pando, Jesus; Fang, Li-Zhi

    1995-01-01

    A method for measuring the spectrum of a density field by a discrete wavelet space-scale decomposition (SSD) has been studied. We show how the power spectrum can effectively be described by the father function coefficients (FFC) of the wavelet SSD. We demonstrate that the features of the spectrum, such as the magnitude, the index of a power law, and the typical scales, can be determined with high precision by the FFC reconstructed spectrum. This method does not require the mean density, which...

  10. Diagnosis of Weibel instability evolution in the rear surface density scale lengths of laser solid interactions via proton acceleration

    Scott, G G; Brenner, C M; Clarke, R J; Green, J S; Heathcote, R I; Rusby, D R; McKenna, P; Neely, D; Bagnoud, V; Zielbauer, B; Gonzalez-Izquierdo, B; Powell, H W

    2017-01-01

    It is shown for the first time that the spatial and temporal distribution of laser accelerated protons can be used as a diagnostic of Weibel instability presence and evolution in the rear surface scale lengths of a solid density target. Numerical modelling shows that when a fast electron beam is injected into a decreasing density gradient on the target rear side, a magnetic instability is seeded with an evolution which is strongly dependent on the density scale length. This is manifested in the acceleration of a filamented proton beam, where the degree of filamentation is also found to be dependent on the target rear scale length. Furthermore, the energy dependent spatial distribution of the accelerated proton beam is shown to provide information on the instability evolution on the picosecond timescale over which the protons are accelerated. Experimentally, this is investigated by using a controlled prepulse to introduce a target rear scale length, which is varied by altering the time delay with respect to the main pulse, and similar trends are measured. This work is particularly pertinent to applications using laser pulse durations of tens of picoseconds, or where a micron level density scale length is present on the rear of a solid target, such as proton-driven fast ignition, as the resultant instability may affect the uniformity of fuel energy coupling. (paper)

  11. Sequential computation of elementary modes and minimal cut sets in genome-scale metabolic networks using alternate integer linear programming.

    Song, Hyun-Seob; Goldberg, Noam; Mahajan, Ashutosh; Ramkrishna, Doraiswami

    2017-08-01

    Elementary (flux) modes (EMs) have served as a valuable tool for investigating structural and functional properties of metabolic networks. Identification of the full set of EMs in genome-scale networks remains challenging due to combinatorial explosion of EMs in complex networks. It is often, however, that only a small subset of relevant EMs needs to be known, for which optimization-based sequential computation is a useful alternative. Most of the currently available methods along this line are based on the iterative use of mixed integer linear programming (MILP), the effectiveness of which significantly deteriorates as the number of iterations builds up. To alleviate the computational burden associated with the MILP implementation, we here present a novel optimization algorithm termed alternate integer linear programming (AILP). Our algorithm was designed to iteratively solve a pair of integer programming (IP) and linear programming (LP) to compute EMs in a sequential manner. In each step, the IP identifies a minimal subset of reactions, the deletion of which disables all previously identified EMs. Thus, a subsequent LP solution subject to this reaction deletion constraint becomes a distinct EM. In cases where no feasible LP solution is available, IP-derived reaction deletion sets represent minimal cut sets (MCSs). Despite the additional computation of MCSs, AILP achieved significant time reduction in computing EMs by orders of magnitude. The proposed AILP algorithm not only offers a computational advantage in the EM analysis of genome-scale networks, but also improves the understanding of the linkage between EMs and MCSs. The software is implemented in Matlab, and is provided as supplementary information . hyunseob.song@pnnl.gov. Supplementary data are available at Bioinformatics online. Published by Oxford University Press 2017. This work is written by US Government employees and are in the public domain in the US.

  12. National Scale Rainfall Map Based on Linearly Interpolated Data from Automated Weather Stations and Rain Gauges

    Alconis, Jenalyn; Eco, Rodrigo; Mahar Francisco Lagmay, Alfredo; Lester Saddi, Ivan; Mongaya, Candeze; Figueroa, Kathleen Gay

    2014-05-01

    In response to the slew of disasters that devastates the Philippines on a regular basis, the national government put in place a program to address this problem. The Nationwide Operational Assessment of Hazards, or Project NOAH, consolidates the diverse scientific research being done and pushes the knowledge gained to the forefront of disaster risk reduction and management. Current activities of the project include installing rain gauges and water level sensors, conducting LIDAR surveys of critical river basins, geo-hazard mapping, and running information education campaigns. Approximately 700 automated weather stations and rain gauges installed in strategic locations in the Philippines hold the groundwork for the rainfall visualization system in the Project NOAH web portal at http://noah.dost.gov.ph. The system uses near real-time data from these stations installed in critical river basins. The sensors record the amount of rainfall in a particular area as point data updated every 10 to 15 minutes. The sensor sends the data to a central server either via GSM network or satellite data transfer for redundancy. The web portal displays the sensors as a placemarks layer on a map. When a placemark is clicked, it displays a graph of the rainfall data for the past 24 hours. The rainfall data is harvested by batch determined by a one-hour time frame. The program uses linear interpolation as the methodology implemented to visually represent a near real-time rainfall map. The algorithm allows very fast processing which is essential in near real-time systems. As more sensors are installed, precision is improved. This visualized dataset enables users to quickly discern where heavy rainfall is concentrated. It has proven invaluable on numerous occasions, such as last August 2013 when intense to torrential rains brought about by the enhanced Southwest Monsoon caused massive flooding in Metro Manila. Coupled with observations from Doppler imagery and water level sensors along the

  13. Naturalness in low-scale SUSY models and "non-linear" MSSM

    Antoniadis, I; Ghilencea, D M

    2014-01-01

    In MSSM models with various boundary conditions for the soft breaking terms (m_{soft}) and for a higgs mass of 126 GeV, there is a (minimal) electroweak fine-tuning Delta\\approx 800 to 1000 for the constrained MSSM and Delta\\approx 500 for non-universal gaugino masses. These values, often regarded as unacceptably large, may indicate a problem of supersymmetry (SUSY) breaking, rather than of SUSY itself. A minimal modification of these models is to lower the SUSY breaking scale in the hidden sector (\\sqrt f) to few TeV, which we show to restore naturalness to more acceptable levels Delta\\approx 80 for the most conservative case of low tan_beta and ultraviolet boundary conditions as in the constrained MSSM. This is done without introducing additional fields in the visible sector, unlike other models that attempt to reduce Delta. In the present case Delta is reduced due to additional (effective) quartic higgs couplings proportional to the ratio m_{soft}/(\\sqrt f) of the visible to the hidden sector SUSY breaking...

  14. Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils.

    Wilkinson, Karl A; Hine, Nicholas D M; Skylaris, Chris-Kriton

    2014-11-11

    We present a hybrid MPI-OpenMP implementation of Linear-Scaling Density Functional Theory within the ONETEP code. We illustrate its performance on a range of high performance computing (HPC) platforms comprising shared-memory nodes with fast interconnect. Our work has focused on applying OpenMP parallelism to the routines which dominate the computational load, attempting where possible to parallelize different loops from those already parallelized within MPI. This includes 3D FFT box operations, sparse matrix algebra operations, calculation of integrals, and Ewald summation. While the underlying numerical methods are unchanged, these developments represent significant changes to the algorithms used within ONETEP to distribute the workload across CPU cores. The new hybrid code exhibits much-improved strong scaling relative to the MPI-only code and permits calculations with a much higher ratio of cores to atoms. These developments result in a significantly shorter time to solution than was possible using MPI alone and facilitate the application of the ONETEP code to systems larger than previously feasible. We illustrate this with benchmark calculations from an amyloid fibril trimer containing 41,907 atoms. We use the code to study the mechanism of delamination of cellulose nanofibrils when undergoing sonification, a process which is controlled by a large number of interactions that collectively determine the structural properties of the fibrils. Many energy evaluations were needed for these simulations, and as these systems comprise up to 21,276 atoms this would not have been feasible without the developments described here.

  15. Linear density analysis of bone repair in rats using digital direct radiograph Análise de densidade linear para reparo ósseo em ratos utilizando radiografia digital direta

    Ricardo de Oliveira Bozzo

    2004-12-01

    Full Text Available The objective of this study was to assess bone density measurements for analysis of repairing fractures in rats using direct digital radiography under Dexamethasone effects. Thirty (30 young adult male Wistar rats were used, with an average weight of 200g, which were submitted to general anesthetics by ethyl ether. One rib of each animal was fractured by surgical technique. The rats were divided into 2 groups, named Control group - intraperitoneal administration of saline solution 1 hour prior to operation, and Group 1: intraperitoneal administration of Dexamethasone 0.1mg/Kg of weight 1 hour prior to operation, and two postoperative doses every 12 hours. The animals were sacrificed at 2, 3, 4, 7 and 14 days. The parts containing the hemi-thorax with the fractured rib were removed and submitted to direct digital radiography, where the linear density of the two extremities of the fracture were analyzed by the Digora System. The results showed that in the control group and in Group 1 there was a gradual and significant increase in linear density. The method used made it feasible to supply data that were statistically significant in assessing the gain in bone density during the period of time analyzed. In conclusion, direct digital radiograph is useful for bone density analysis for fracture repairing. The dose of Dexamethasone was not sufficient to alter the gain in bone density at the extremities of fracture.O objetivo deste estudo foi analisar densidade linear utilizando o sistema de radiografia digital direta intrabucal para verificar o ganho de densidade óssea em fraturas de ratos sob os efeitos da Dexametasona. Trinta (30 ratos Wistar machos, adultos jóvens de 200 g em média foram usados. Os animais foram submetidos á anestesia geral por inalação de éter etílico e 01 costela de cada animal foi fraturada através de técnica cirúrgica. Os ratos foram divididos em grupos de 03 repetições para cada grupo em cada período de tempo

  16. Landscape-scale distribution and density of raptor populations wintering in anthropogenic-dominated desert landscapes

    Duerr, Adam E.; Miller, Tricia A.; Cornell Duerr, Kerri L; Lanzone, Michael J.; Fesnock, Amy; Katzner, Todd E.

    2015-01-01

    Anthropogenic development has great potential to affect fragile desert environments. Large-scale development of renewable energy infrastructure is planned for many desert ecosystems. Development plans should account for anthropogenic effects to distributions and abundance of rare or sensitive wildlife; however, baseline data on abundance and distribution of such wildlife are often lacking. We surveyed for predatory birds in the Sonoran and Mojave Deserts of southern California, USA, in an area designated for protection under the “Desert Renewable Energy Conservation Plan”, to determine how these birds are distributed across the landscape and how this distribution is affected by existing development. We developed species-specific models of resight probability to adjust estimates of abundance and density of each individual common species. Second, we developed combined-species models of resight probability for common and rare species so that we could make use of sparse data on the latter. We determined that many common species, such as red-tailed hawks, loggerhead shrikes, and especially common ravens, are associated with human development and likely subsidized by human activity. Species-specific and combined-species models of resight probability performed similarly, although the former model type provided higher quality information. Comparing abundance estimates with past surveys in the Mojave Desert suggests numbers of predatory birds associated with human development have increased while other sensitive species not associated with development have decreased. This approach gave us information beyond what we would have collected by focusing either on common or rare species, thus it provides a low-cost framework for others conducting surveys in similar desert environments outside of California.

  17. Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

    Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa

    2015-01-01

    Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...

  18. Reduced linear noise approximation for biochemical reaction networks with time-scale separation: The stochastic tQSSA+

    Herath, Narmada; Del Vecchio, Domitilla

    2018-03-01

    Biochemical reaction networks often involve reactions that take place on different time scales, giving rise to "slow" and "fast" system variables. This property is widely used in the analysis of systems to obtain dynamical models with reduced dimensions. In this paper, we consider stochastic dynamics of biochemical reaction networks modeled using the Linear Noise Approximation (LNA). Under time-scale separation conditions, we obtain a reduced-order LNA that approximates both the slow and fast variables in the system. We mathematically prove that the first and second moments of this reduced-order model converge to those of the full system as the time-scale separation becomes large. These mathematical results, in particular, provide a rigorous justification to the accuracy of LNA models derived using the stochastic total quasi-steady state approximation (tQSSA). Since, in contrast to the stochastic tQSSA, our reduced-order model also provides approximations for the fast variable stochastic properties, we term our method the "stochastic tQSSA+". Finally, we demonstrate the application of our approach on two biochemical network motifs found in gene-regulatory and signal transduction networks.

  19. Comparative study of two methods of analysis crystallinity, x-ray and DSC, using a linear low density polyethylene (LLDPE) injected, irradiated by gamma radiation

    Oliveira, Ana C.F. de; Ferreto, Helio F.R.; Parra, Duclerc F.; Lugao, Ademar B.

    2015-01-01

    The linear low density polyethylene (LLDPE) is a linear polymer chain with short chain branching. In this work, the LLDPE was irradiated in "6"0Co gamma source with 2000 kCi of activity, in presence of air, with doses of 5, 10, 20, 50 or 100 kGy, at about 5 kGy.h-1 dose rate, at room temperature. After irradiation, the samples were heated for 60 min at 100 deg C to promote recombination and annihilation of residual radicals. LLDPE injected and irradiated samples were characterized to identity the effects of terminal degradation, scission and crosslinking occurred in each dose. In the radiation process has changes in the crystallization and thus it is possible to compare the methods to obtain the percentage of crystallization of PELDB by DSC and X-ray. (author)

  20. Density-scaling exponents and virial potential-energy correlation coefficients for the (2n, n) Lennard-Jones system

    Friisberg, Ida Marie; Costigliola, Lorenzo; Dyre, Jeppe C.

    2017-01-01

    This paper investigates the relation between the density-scaling exponent γ and the virial potentialenergy coefficient R at several thermodynamic state points in three dimensions for the generalized (2n, n) Lennard-Jones (LJ) system for n = 4, 9, 12, 18, as well as for the standard n = 6 LJ syste...

  1. Application of soft x-ray laser interferometry to study large-scale-length, high-density plasmas

    Wan, A.S.; Barbee, T.W., Jr.; Cauble, R.

    1996-01-01

    We have employed a Mach-Zehnder interferometer, using a Ne-like Y x- ray laser at 155 Angstrom as the probe source, to study large-scale- length, high-density colliding plasmas and exploding foils. The measured density profile of counter-streaming high-density colliding plasmas falls in between the calculated profiles using collisionless and fluid approximations with the radiation hydrodynamic code LASNEX. We have also performed simultaneous measured the local gain and electron density of Y x-ray laser amplifier. Measured gains in the amplifier were found to be between 10 and 20 cm -1 , similar to predictions and indicating that refraction is the major cause of signal loss in long line focus lasers. Images showed that high gain was produced in spots with dimensions of ∼ 10 μm, which we believe is caused by intensity variations in the optical drive laser. Measured density variations were smooth on the 10-μm scale so that temperature variations were likely the cause of the localized gain regions. We are now using the interferometry technique as a mechanism to validate and benchmark our numerical codes used for the design and analysis of high-energy-density physics experiments. 11 refs., 6 figs

  2. Effects of dynamic heterogeneity and density scaling of molecular dynamics on the relationship among thermodynamic coefficients at the glass transition

    Koperwas, K.; Grzybowski, A.; Grzybowska, K.; Wojnarowska, Z.; Paluch, M.

    2015-01-01

    In this paper, we define and experimentally verify thermodynamic characteristics of the liquid-glass transition, taking into account a kinetic origin of the process. Using the density scaling law and the four-point measure of the dynamic heterogeneity of molecular dynamics of glass forming liquids, we investigate contributions of enthalpy, temperature, and density fluctuations to spatially heterogeneous molecular dynamics at the liquid-glass transition, finding an equation for the pressure coefficient of the glass transition temperature, dTg/dp. This equation combined with our previous formula for dTg/dp, derived solely from the density scaling criterion, implies a relationship among thermodynamic coefficients at Tg. Since this relationship and both the equations for dTg/dp are very well validated using experimental data at Tg, they are promising alternatives to the classical Prigogine-Defay ratio and both the Ehrenfest equations in case of the liquid-glass transition

  3. Effects of dynamic heterogeneity and density scaling of molecular dynamics on the relationship among thermodynamic coefficients at the glass transition

    Koperwas, K., E-mail: kkoperwas@us.edu.pl; Grzybowski, A.; Grzybowska, K.; Wojnarowska, Z.; Paluch, M. [Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland); Silesian Center for Education and Interdisciplinary Research, 75 Pulku Piechoty 1A, 41-500 Chorzow (Poland)

    2015-07-14

    In this paper, we define and experimentally verify thermodynamic characteristics of the liquid-glass transition, taking into account a kinetic origin of the process. Using the density scaling law and the four-point measure of the dynamic heterogeneity of molecular dynamics of glass forming liquids, we investigate contributions of enthalpy, temperature, and density fluctuations to spatially heterogeneous molecular dynamics at the liquid-glass transition, finding an equation for the pressure coefficient of the glass transition temperature, dTg/dp. This equation combined with our previous formula for dTg/dp, derived solely from the density scaling criterion, implies a relationship among thermodynamic coefficients at Tg. Since this relationship and both the equations for dTg/dp are very well validated using experimental data at Tg, they are promising alternatives to the classical Prigogine-Defay ratio and both the Ehrenfest equations in case of the liquid-glass transition.

  4. Preliminary scaling laws for plasma current, ion kinetic temperature, and plasma number density in the NASA Lewis bumpy torus plasma

    Roth, J. R.

    1976-01-01

    Parametric variation of independent variables which may affect the characteristics of bumpy torus plasma have identified those which have a significant effect on the plasma current, ion kinetic temperature, and plasma number density, and those which do not. Empirical power law correlations of the plasma current, and the ion kinetic temperature and number density were obtained as functions of potential applied to the midplane electrode rings, the background neutral gas pressure, and the magnetic field strength. Additional parameters studied included the type of gas, the polarity of the midplane electrode rings, the mode of plasma operation, and the method of measuring the plasma number density. No significant departures from the scaling laws appear to occur at the highest ion kinetic temperatures or number densities obtained to date.

  5. Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.

    Nakano, Masahiko; Yoshikawa, Takeshi; Hirata, So; Seino, Junji; Nakai, Hiromi

    2017-11-05

    We have implemented a linear-scaling divide-and-conquer (DC)-based higher-order coupled-cluster (CC) and Møller-Plesset perturbation theories (MPPT) as well as their combinations automatically by means of the tensor contraction engine, which is a computerized symbolic algebra system. The DC-based energy expressions of the standard CC and MPPT methods and the CC methods augmented with a perturbation correction were proposed for up to high excitation orders [e.g., CCSDTQ, MP4, and CCSD(2) TQ ]. The numerical assessment for hydrogen halide chains, polyene chains, and first coordination sphere (C1) model of photoactive yellow protein has revealed that the DC-based correlation methods provide reliable correlation energies with significantly less computational cost than that of the conventional implementations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  6. Identifiability of large-scale non-linear dynamic network models applied to the ADM1-case study.

    Nimmegeers, Philippe; Lauwers, Joost; Telen, Dries; Logist, Filip; Impe, Jan Van

    2017-06-01

    In this work, both the structural and practical identifiability of the Anaerobic Digestion Model no. 1 (ADM1) is investigated, which serves as a relevant case study of large non-linear dynamic network models. The structural identifiability is investigated using the probabilistic algorithm, adapted to deal with the specifics of the case study (i.e., a large-scale non-linear dynamic system of differential and algebraic equations). The practical identifiability is analyzed using a Monte Carlo parameter estimation procedure for a 'non-informative' and 'informative' experiment, which are heuristically designed. The model structure of ADM1 has been modified by replacing parameters by parameter combinations, to provide a generally locally structurally identifiable version of ADM1. This means that in an idealized theoretical situation, the parameters can be estimated accurately. Furthermore, the generally positive structural identifiability results can be explained from the large number of interconnections between the states in the network structure. This interconnectivity, however, is also observed in the parameter estimates, making uncorrelated parameter estimations in practice difficult. Copyright © 2017. Published by Elsevier Inc.

  7. Effects of water salinity on the correlation scale of Root density and Evapotranspiration fluxes

    Ajeel, Ali; Saeed, Ali; Dragonetti, Giovanna; Comegna, Alessandro; Lamaddalena, Nicola; Coppola, Antonio

    2015-04-01

    Spatial pattern and the correlation of different soil and plant parameters were examined in a green bean field experiment carried out at the Mediterranean Agronomic Institute of Bari, Italy. The experiment aimed to evaluate the role of local processes of salt accumulation and transport which mainly influences the evapotranspiration (and thus the root uptake) processes under different water salinity levels. The experiment consisted of three transects of 30m length and 4.2 m width, irrigated with three different salinity levels (1dSm-1, 3dSm-1, 6dSm-1). Soil measurements (electrical conductivity and soil water content) were monitored along transects in 24 sites, 1 m apart by using TDR probes and Diviner 2000. Water storage measured by TDR and Diviner sensor were coupled for calculating directly the evapotranspiration fluxes along the whole soil profile under the different salinity levels imposed during the experiment. In the same sites, crop monitoring involved measurements of Leaf Area Index (LAI), Osmotic Potential (OP), Leaf Water Potential (LWP), and Root length Density (RlD). Soil and plant properties were analyzed by classical statistics, geostatistics methods and spectral analysis. Results indicated moderate to large spatial variability across the field for soil and plant parameters under all salinity treatments. Furthermore, cross-semivariograms exhibited a strong positive spatial interdependence between electrical conductivity of soil solution ECw with ET and RlD in transect treated with 3dSm-1 as well as with LAI in transect treated with 6dSm-1 at all 24 monitoring sites. Spectral analysis enabled to identify the observation window to sample the soil salinity information responsible for a given plant response (ET, OP, RlD). It is also allowed a clear identification of the spatial scale at which the soil water salinity level and distribution and the crop response in terms of actual evapotranspiration ET, RlD and OP, are actually correlated. Additionally

  8. Exploiting the atmosphere's memory for monthly, seasonal and interannual temperature forecasting using Scaling LInear Macroweather Model (SLIMM)

    Del Rio Amador, Lenin; Lovejoy, Shaun

    2016-04-01

    Traditionally, most of the models for prediction of the atmosphere behavior in the macroweather and climate regimes follow a deterministic approach. However, modern ensemble forecasting systems using stochastic parameterizations are in fact deterministic/ stochastic hybrids that combine both elements to yield a statistical distribution of future atmospheric states. Nevertheless, the result is both highly complex (both numerically and theoretically) as well as being theoretically eclectic. In principle, it should be advantageous to exploit higher level turbulence type scaling laws. Concretely, in the case for the Global Circulation Models (GCM's), due to sensitive dependence on initial conditions, there is a deterministic predictability limit of the order of 10 days. When these models are coupled with ocean, cryosphere and other process models to make long range, climate forecasts, the high frequency "weather" is treated as a driving noise in the integration of the modelling equations. Following Hasselman, 1976, this has led to stochastic models that directly generate the noise, and model the low frequencies using systems of integer ordered linear ordinary differential equations, the most well-known are the Linear Inverse Models (LIM). For annual global scale forecasts, they are somewhat superior to the GCM's and have been presented as a benchmark for surface temperature forecasts with horizons up to decades. A key limitation for the LIM approach is that it assumes that the temperature has only short range (exponential) decorrelations. In contrast, an increasing body of evidence shows that - as with the models - the atmosphere respects a scale invariance symmetry leading to power laws with potentially enormous memories so that LIM greatly underestimates the memory of the system. In this talk we show that, due to the relatively low macroweather intermittency, the simplest scaling models - fractional Gaussian noise - can be used for making greatly improved forecasts

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

    Cancio, Antonio C.; Redd, Jeremy J.

    2017-03-01

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

  10. A cost constraint alone has adverse effects on food selection and nutrient density: an analysis of human diets by linear programming.

    Darmon, Nicole; Ferguson, Elaine L; Briend, André

    2002-12-01

    Economic constraints may contribute to the unhealthy food choices observed among low socioeconomic groups in industrialized countries. The objective of the present study was to predict the food choices a rational individual would make to reduce his or her food budget, while retaining a diet as close as possible to the average population diet. Isoenergetic diets were modeled by linear programming. To ensure these diets were consistent with habitual food consumption patterns, departure from the average French diet was minimized and constraints that limited portion size and the amount of energy from food groups were introduced into the models. A cost constraint was introduced and progressively strengthened to assess the effect of cost on the selection of foods by the program. Strengthening the cost constraint reduced the proportion of energy contributed by fruits and vegetables, meat and dairy products and increased the proportion from cereals, sweets and added fats, a pattern similar to that observed among low socioeconomic groups. This decreased the nutritional quality of modeled diets, notably the lowest cost linear programming diets had lower vitamin C and beta-carotene densities than the mean French adult diet (i.e., cost constraint can decrease the nutrient densities of diets and influence food selection in ways that reproduce the food intake patterns observed among low socioeconomic groups. They suggest that economic measures will be needed to effectively improve the nutritional quality of diets consumed by these populations.

  11. Experimental study of linear and nonlinear regimes of density-driven instabilities induced by CO{sub 2} dissolution in water

    Outeda, R.; D' Onofrio, A. [Grupo de Medios Porosos, Facultad de Ingeniería, Universidad de Buenos Aires, Paseo Colón 850, C1063ACV Buenos Aires (Argentina); El Hasi, C.; Zalts, A. [Instituto de Ciencias, Universidad Nacional General Sarmiento, J. M. Gutiérrez 1150, B1613GSX, Los Polvorines, Provincia de Buenos Aires (Argentina)

    2014-03-15

    Density driven instabilities produced by CO{sub 2} (gas) dissolution in water containing a color indicator were studied in a Hele Shaw cell. The images were analyzed and instability patterns were characterized by mixing zone temporal evolution, dispersion curves, and the growth rate for different CO{sub 2} pressures and different color indicator concentrations. The results obtained from an exhaustive analysis of experimental data show that this system has a different behaviour in the linear regime of the instabilities (when the growth rate has a linear dependence with time), from the nonlinear regime at longer times. At short times using a color indicator to see the evolution of the pattern, the images show that the effects of both the color indicator and CO{sub 2} pressure are of the same order of magnitude: The growth rates are similar and the wave numbers are in the same range (0–30 cm{sup −1}) when the system is unstable. Although in the linear regime the dynamics is affected similarly by the presence of the indicator and CO{sub 2} pressure, in the nonlinear regime, the influence of the latter is clearly more pronounced than the effects of the color indicator.

  12. Effects of social organization, trap arrangement and density, sampling scale, and population density on bias in population size estimation using some common mark-recapture estimators.

    Manan Gupta

    Full Text Available Mark-recapture estimators are commonly used for population size estimation, and typically yield unbiased estimates for most solitary species with low to moderate home range sizes. However, these methods assume independence of captures among individuals, an assumption that is clearly violated in social species that show fission-fusion dynamics, such as the Asian elephant. In the specific case of Asian elephants, doubts have been raised about the accuracy of population size estimates. More importantly, the potential problem for the use of mark-recapture methods posed by social organization in general has not been systematically addressed. We developed an individual-based simulation framework to systematically examine the potential effects of type of social organization, as well as other factors such as trap density and arrangement, spatial scale of sampling, and population density, on bias in population sizes estimated by POPAN, Robust Design, and Robust Design with detection heterogeneity. In the present study, we ran simulations with biological, demographic and ecological parameters relevant to Asian elephant populations, but the simulation framework is easily extended to address questions relevant to other social species. We collected capture history data from the simulations, and used those data to test for bias in population size estimation. Social organization significantly affected bias in most analyses, but the effect sizes were variable, depending on other factors. Social organization tended to introduce large bias when trap arrangement was uniform and sampling effort was low. POPAN clearly outperformed the two Robust Design models we tested, yielding close to zero bias if traps were arranged at random in the study area, and when population density and trap density were not too low. Social organization did not have a major effect on bias for these parameter combinations at which POPAN gave more or less unbiased population size estimates

  13. Response of temperature and density profiles to heat deposition profile and its impact on global scaling in LHD

    Yamada, H.

    2002-01-01

    Significant density dependence of the energy confinement time as described in the ISS95 scaling has been demonstrated in the extended parameter regimes in LHD. However, recent experiments have indicated that this density dependence is lost at a certain density under specific conditions. This paper discusses the cause of this saturation and related characteristics of anomalous transport. The saturation of the energy confinement time is observed in the density ramp-up phase of NBI heated plasmas. In contrast to the global energy confinement time, the local heat conduction coefficient still indicates the temperature dependence which is a companion to the density dependence of the energy confinement time. The apparent contradiction between the global confinement and the local transport can be attributed to the change of the heat deposition profile. Through this study, the response of temperature and density profiles to the heat deposition profile is highlighted, which is contrasted to the concept of stiffness or profile consistency observed in tokamaks. The major anomalous transport models based on ITG/TEM and interchange/ballooning modes are assessed. (author)

  14. Effect of Die Head Temperature at Compounding Stage on the Degradation of Linear Low Density Polyethylene/Plastic Film Waste Blends after Accelerated Weathering

    S. M. Al-Salem

    2016-01-01

    Full Text Available Accelerated weathering test was performed on blends of linear low density polyethylene (LLDPE and plastic film waste constituting the following percentages of polyolefin polymers (wt.%: LLDPE (46%, low density polyethylene (LDPE, 51%, high density polyethylene (HDPE, 1%, and polypropylene (PP, 2%. Compounded blends were evaluated for their mechanical and physical (optical properties. The impact of photodegradation on the formulated blends was studied, and loss of mechanical integrity was apparent with respect to both the exposure duration to weathering and waste content. The effect of processing conditions, namely, the die head temperature (DHT of the blown-film assembly used, was investigated in this work. It was witnessed that surpassing the melting point of the blends constituting polymers did not always result in a synergistic behaviour between polymers. This was suspected to be due to the loss of amorphous region that polyolefin polymers get subjected to with UV exposure under weathering conditions and the effect of the plastic waste constituents. The total change in colour (ΔE did not change with respect to DHT or waste content due to rapid change degradation on the material’s surface. Haze (% and light transmission (% decreased with the increase in waste content which was attributed to lack of miscibility between constituting polymers.

  15. Extending the precision and efficiency of the all-electron full-potential linearized augmented plane-wave density-functional theory method

    Michalicek, Gregor

    2015-01-01

    Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, describing and predicting the properties of solids based on the fundamental laws of quantum mechanics. The success of the theory is a consequence of powerful approximations to the unknown exchange and correlation energy of the interacting electrons and of sophisticated electronic structure methods that enable the computation of the density functional equations on a computer. A widely used electronic structure method is the full-potential linearized augmented plane-wave (FLAPW) method, that is considered to be one of the most precise methods of its kind and often referred to as a standard. Challenged by the demand of treating chemically and structurally increasingly more complex solids, in this thesis this method is revisited and extended along two different directions: (i) precision and (ii) efficiency. In the full-potential linearized augmented plane-wave method the space of a solid is partitioned into nearly touching spheres, centered at each atom, and the remaining interstitial region between the spheres. The Kohn-Sham orbitals, which are used to construct the electron density, the essential quantity in DFT, are expanded into a linearized augmented plane-wave basis, which consists of plane waves in the interstitial region and angular momentum dependent radial functions in the spheres. In this thesis it is shown that for certain types of materials, e.g., materials with very broad electron bands or large band gaps, or materials that allow the usage of large space-filling spheres, the variational freedom of the basis in the spheres has to be extended in order to represent the Kohn-Sham orbitals with high precision over a large energy spread. Two kinds of additional radial functions confined to the spheres, so-called local orbitals, are evaluated and found to successfully eliminate this error. A new efficient basis set is developed, named linearized augmented lattice

  16. Local-scale modelling of density-driven flow for the phases of repository operation and post-closure at Beberg

    Jaquet, O.; Siegel, P.

    2004-09-01

    repository during the operational phase. Scoping calculations have shown that the results could be improved by applying free-surface boundary conditions when modelling the impact of the repository. Modelling density-driven flow at local scale with a repository under atmospheric pressure conditions is feasible using CONNECTFLOW/NAMMU. Such non-linear problems are intrinsically difficult to solve and linked with numerical difficulties. In particular, we could overcome the numerous convergence issues but it was demanding in terms of computing performance. Concerning pre-processing, this study has allowed us to improve the integration of CONNECTFLOW/NAMMU within Colenco's computing environment. It is especially noteworthy that numerical calculations with complex geometries (e.g. repository layout with tunnels) have become possible. During the phases of repository operation and post-closure, near-surface effects are likely to occur. The evaluation of their environmental impacts needs to be performed using a numerical model with specific boundary conditions (free surface type). The following recommendations are proposed regarding additional work and open issues: Assessment of the environmental impacts in relation to the phases of repository operation and post-closure. Evaluation of repository impact using a more detailed geometry for the repository layout, such as introducing the shafts and access tunnels as well as including skin effect around the tunnels. Determination of repository impact by modelling density-driven flow including the rock matrix diffusion of salt. The approach for modelling repository impact at Beberg has successfully described the assumed conditions and relevant processes. It may certainly serve as a well founded base for future modelling tasks to provide solutions to further questions

  17. In search of invariants for viscous liquids in the density scaling regime: investigations of dynamic and thermodynamic moduli.

    Jedrzejowska, Agnieszka; Grzybowski, Andrzej; Paluch, Marian

    2017-07-19

    In this paper, we report the nontrivial results of our investigations of dynamic and thermodynamic moduli in search of invariants for viscous liquids in the density scaling regime by using selected supercooled van der Waals liquids as representative materials. Previously, the dynamic modulus M p-T (defined in the pressure-temperature representation by the ratio of isobaric activation energy and activation volume) as well as the ratio B T /M p-T (where B T is the thermodynamic modulus defined as the inverse isothermal compressibility) have been suggested as some kinds of material constants. We have established that they are not valid in the explored wide range of temperatures T over a dozen decades of structural relaxation times τ. The temperature dependences of M p-T and B T /M p-T have been elucidated by comparison with the well-known measure of the relative contribution of temperature and density fluctuations to molecular dynamics near the glass transition, i.e., the ratio of isochoric and isobaric activation energies. Then, we have implemented an idea to transform the definition of the dynamic modulus M p-T from the p-T representation to the V-T one. This idea relied on the disentanglement of combined temperature and density fluctuations involved in isobaric parameters and has resulted in finding an invariant for viscous liquids in the density scaling regime, which is the ratio of thermodynamic and dynamic moduli, B T /M V-T . In this way, we have constituted a characteristic of thermodynamics and molecular dynamics, which remains unchanged in the supercooled liquid state for a given material, the molecular dynamics of which obeys the power density scaling law.

  18. Size scaling effects on the particle density fluctuations in confined plasmas

    Vazquez, Federico; Markus, Ferenc

    2009-01-01

    In this paper, memory and nonlocal effects on fluctuating mass diffusion are addressed in the context of fusion plasmas. Nonlocal effects are included by considering a diffusivity coefficient depending on the size of the container in the transverse direction to the applied magnetic field. It is obtained by resorting to the general formulation of the extended version of irreversible thermodynamics in terms of the higher order dissipative fluxes. The developed model describes two different types of the particle density time correlation function. Both have been observed in tokamak and nontokamak devices. These two kinds of time correlation function characterize the wave and the diffusive transport mechanisms of particle density perturbations. A transition between them is found, which is controlled by the size of the container. A phase diagram in the (L,2π/k) space describes the relation between the dynamics of particle density fluctuations and the size L of the system together with the oscillating mode k of the correlation function.

  19. THE STRUCTURE AND LINEAR POLARIZATION OF THE KILOPARSEC-SCALE JET OF THE QUASAR 3C 345

    Roberts, David H.; Wardle, John F. C.; Marchenko, Valerie V., E-mail: roberts@brandeis.edu [Department of Physics MS-057, Brandeis University, Waltham, MA 02454-0911 (United States)

    2013-02-01

    Deep Very Large Array imaging of the quasar 3C 345 at 4.86 and 8.44 GHz has been used to study the structure and linear polarization of its radio jet on scales ranging from 2 to 30 kpc. There is a 7-8 Jy unresolved core with spectral index {alpha} {approx_equal} -0.24 (I{sub {nu}}{proportional_to}{nu}{sup {alpha}}). The jet (typical intensity 15 mJy beam{sup -1}) consists of a 2.''5 straight section containing two knots, and two additional non-co-linear knots at the end. The jet's total projected length is about 27 kpc. The spectral index of the jet varies over -1.1 {approx}< {alpha} {approx}< -0.5. The jet diverges with a semi-opening angle of about 9 Degree-Sign , and is nearly constant in integrated brightness over its length. A faint feature northeast of the core does not appear to be a true counter-jet, but rather an extended lobe of this FR-II radio source seen in projection. The absence of a counter-jet is sufficient to place modest constraints on the speed of the jet on these scales, requiring {beta} {approx}> 0.5. Despite the indication of jet precession in the total intensity structure, the polarization images suggest instead a jet re-directed at least twice by collisions with the external medium. Surprisingly, the electric vector position angles in the main body of the jet are neither longitudinal nor transverse, but make an angle of about 55 Degree-Sign with the jet axis in the middle while along the edges the vectors are transverse, suggesting a helical magnetic field. There is no significant Faraday rotation in the source, so that is not the cause of the twist. The fractional polarization in the jet averages 25% and is higher at the edges. In a companion paper, Roberts and Wardle show that differential Doppler boosting in a diverging relativistic velocity field can explain the electric vector pattern in the jet.

  20. Lung density change after SABR: A comparative study between tri-Co-60 magnetic resonance-guided system and linear accelerator.

    Kim, Eunji; Wu, Hong-Gyun; Park, Jong Min; Kim, Jung-In; Kim, Hak Jae; Kang, Hyun-Cheol

    2018-01-01

    Radiation-induced lung damage is an important treatment-related toxicity after lung stereotactic ablative radiotherapy (SABR). After implementing a tri-60Co magnetic-resonance image guided system, ViewRayTM, we compared the associated early radiological lung density changes to those associated with a linear accelerator (LINAC). Eight patients treated with the tri-60Co system were matched 1:1 with patients treated with LINAC. Prescription doses were 52 Gy or 60 Gy in four fractions, and lung dose-volumetric parameters were calculated from each planning system. The first two follow-up computed tomography (CT) were co-registered with the planning CT through deformable registration software, and lung density was measured by isodose levels. Tumor size was matched between the two groups, but the planning target volume of LINAC was larger than that of the tri-60Co system (p = 0.036). With regard to clinically relevant dose-volumetric parameters in the lungs, the ipsilateral lung mean dose, V10Gy and V20Gy were significantly poorer in tri-60Co plans compared to LINAC plans (p = 0.012, 0.036, and 0.017, respectively). Increased lung density was not observed in the first follow-up scan compared to the planning scan. A significant change of lung density was shown in the second follow-up scan and there was no meaningful difference between the tri-60Co system and LINAC for all dose regions. In addition, no patient developed clinical radiation pneumonitis until the second follow-up scan. Therefore, there was no significant difference in the early radiological lung damage between the tri-60Co system and LINAC for lung SABR despite of the inferior plan quality of the tri-60Co system compared to that of LINAC. Further studies with a longer follow-up period are needed to confirm our findings.

  1. Conspecific and Heterospecific Plant Densities at Small-Scale Can Drive Plant-Pollinator Interactions

    Janovský, Z.; Mikát, M.; Hadrava, J.; Horčičková, E.; Kmecová, K.; Požárová, D.; Smyčka, J.; Herben, Tomáš

    2013-01-01

    Roč. 8, č. 10 (2013), s. 1-11, e77361 E-ISSN 1932-6203 Institutional support: RVO:67985939 Keywords : animal mutualistic networks * local-density size * landscape Subject RIV: EF - Botanics Impact factor: 3.534, year: 2013

  2. Scaling of energy confinement and poloidal beta in high density tokamaks

    Schram, D.C.; Schüller, F.C.

    1980-01-01

    A semi-empirical analysis of the heat balance of ohmically heated, high density Tokamak plasmas, shows that the observed heat transport can be explained by neoclassical (plateau) ion heat conduction in the central part of the plasma. Experimental values for Te, ß¿e, and tEe and the variation of

  3. Efficient synthesis of large-scale thinned arrays using a density-taper initialised genetic algorithm

    Du Plessis, WP

    2011-09-01

    Full Text Available The use of the density-taper approach to initialise a genetic algorithm is shown to give excellent results in the synthesis of thinned arrays. This approach is shown to give better SLL values more consistently than using random values and difference...

  4. Leaf photosynthetic traits scale with hydraulic conductivity and wood density in Panamanian forest canopy trees.

    L.S. Santiago; G. Goldstein; F.C. Meinzer; J.B. Fisher; K. Maehado; D. Woodruff; T. Jones

    2004-01-01

    We investigated how water transport capacity, wood density and wood anatomy were related to leaf photosynthetic traits in two lowland forests in Panama. Leaf-specific hydraulic conductivity (kL) of upper branches was positively correlated with maximum rates of net CO2, assimilation per unit leaf area (Aarea...

  5. Body mass of prefledging Emperor Geese Chen canagica: Large-scale effects of interspecific densities and food availability

    Lake, B.C.; Schmutz, J.A.; Lindberg, M.S.; Ely, Craig R.; Eldridge, W.D.; Broerman, F.J.

    2008-01-01

    We studied body mass of prefledging Emperor Geese Chen canagica at three locations across the Yukon-Kuskokwim Delta, Alaska, during 1990-2004 to investigate whether large-scale variation in body mass was related to interspecific competition for food. From 1990 to 2004, densities of Cackling Geese Branta hutchinsii minima more than doubled and were c. 2-5?? greater than densities of Emperor Geese, which were relatively constant over time. Body mass of prefledging Emperor Geese was strongly related (negatively) to interspecific densities of geese (combined density of Cackling and Emperor Geese) and positively related to measures of food availability (grazing lawn extent and net above-ground primary productivity (NAPP)). Grazing by geese resulted in consumption of ??? 90% of the NAPP that occurred in grazing lawns during the brood-rearing period, suggesting that density-dependent interspecific competition was from exploitation of common food resources. Efforts to increase the population size of Emperor Geese would benefit from considering competitive interactions among goose species and with forage plants. ?? 2008 The Authors.

  6. Density scaling of the transport properties of molecular and ionic liquids.

    López, Enriqueta R; Pensado, Alfonso S; Comuñas, María J P; Pádua, Agílio A H; Fernández, Josefa; Harris, Kenneth R

    2011-04-14

    Casalini and Roland [Phys. Rev. E 69, 062501 (2004); J. Non-Cryst. Solids 353, 3936 (2007)] and other authors have found that both the dielectric relaxation times and the viscosity, η, of liquids can be expressed solely as functions of the group (TV (γ)), where T is the temperature, V is the molar volume, and γ a state-independent scaling exponent. Here we report scaling exponents γ, for the viscosities of 46 compounds, including 11 ionic liquids. A generalization of this thermodynamic scaling to other transport properties, namely, the self-diffusion coefficients for ionic and molecular liquids and the electrical conductivity for ionic liquids is examined. Scaling exponents, γ, for the electrical conductivities of six ionic liquids for which viscosity data are available, are found to be quite close to those obtained from viscosities. Using the scaling exponents obtained from viscosities it was possible to correlate molar conductivity over broad ranges of temperature and pressure. However, application of the same procedures to the self-diffusion coefficients, D, of six ionic and 13 molecular liquids leads to superpositioning of poorer quality, as the scaling yields different exponents from those obtained with viscosities and, in the case of the ionic liquids, slightly different values for the anion and the cation. This situation can be improved by using the ratio (D∕T), consistent with the Stokes-Einstein relation, yielding γ values closer to those of viscosity.

  7. Factors affecting optimal linear endovenous energy density for endovenous laser ablation in incompetent lower limb truncal veins - A review of the clinical evidence.

    Cowpland, Christine A; Cleese, Amy L; Whiteley, Mark S

    2017-06-01

    Objectives The objective is to identify the factors that affect the optimal linear endovenous energy density (LEED) to ablate incompetent truncal veins. Methods We performed a literature review of clinical studies, which reported truncal vein ablation rates and LEED. A PRISMA (Preferred Reporting Items for Systematic Reviews and Meta-Analysis) flow diagram documents the search strategy. We analysed 13 clinical papers which fulfilled the criteria to be able to compare results of great saphenous vein occlusion as defined by venous duplex ultrasound, with the LEED used in the treatment. Results Evidence suggests that the optimal LEED for endovenous laser ablation of the great saphenous vein is >80 J/cm and water might have a lower optimal LEED. A LEED 80 J/cm and <95 J/cm based on current evidence for shorter wavelength lasers. There is evidence that longer wavelength lasers may be effective at LEEDs of <85 J/cm.

  8. Statistical Modeling for the Effect of Rotor Speed, Yarn Twist and Linear Density on Production and Quality Characteristics of Rotor Spun Yarn

    Farooq Ahmed Arain

    2012-01-01

    Full Text Available The aim of this study was to develop a statistical model for the effect of RS (Rotor Speed, YT (Yarn Twist and YLD (Yarn Linear Density on production and quality characteristics of rotor spun yarn. Cotton yarns of 30, 35 and 40 tex were produced on rotor spinning machine at different rotor speeds (i.e. 70000, 80000, 90000 and 100000 rpm and with different twist levels (i.e. 450, 500, 550, 600 and 700 tpm. Yarn production (g/hr and quality characteristics were determined for all the experiments. Based on the results, models were developed using response surface regression on MINITAB�16 statistical tool. The developed models not only characterize the intricate relationships among the factors but may also be used to predict the yarn production and quality characteristics at any level of factors within the range of experimental values.

  9. Effects of Kenaf Loading on Processability and Properties of Linear Low-Density Polyethylene/Poly (Vinyl Alcohol/Kenaf Composites

    Ai Ling Pang

    2015-09-01

    Full Text Available This study was conducted to evaluate the possibility of utilizing kenaf (KNF in LLDPE/PVOH to develop a new thermoplastic composite. The effect of KNF loading on the processability and mechanical, thermal and water absorption properties of linear low-density polyethylene/poly (vinyl alcohol/kenaf (LLDPE/PVOH/KNF composites were investigated. Composites with different KNF loadings (0, 10, 20, 30, and 40 phr were prepared using a Thermo Haake Polydrive internal mixer at a temperature of 150 °C and rotor speed of 50 rpm for 10 min. The results indicate that the stabilization torque, tensile modulus, water uptake, and thermal stability increased, while tensile strength and elongation at break decreased with increasing filler loading. The tensile fractured surfaces observed by scanning electron microscopy (SEM supported the deterioration in tensile properties of the LLDPE/PVOH/KNF composites with increasing KNF loading.

  10. Large-distance and long-time asymptotic behavior of the reduced density matrix in the non-linear Schroedinger model

    Kozlowski, K.K.

    2010-12-15

    Starting from the form factor expansion in finite volume, we derive the multidimensional generalization of the so-called Natte series for the zero-temperature, time and distance dependent reduced density matrix in the non-linear Schroedinger model. This representation allows one to read-off straightforwardly the long-time/large-distance asymptotic behavior of this correlator. Our method of analysis reduces the complexity of the computation of the asymptotic behavior of correlation functions in the so-called interacting integrable models, to the one appearing in free fermion equivalent models. We compute explicitly the first few terms appearing in the asymptotic expansion. Part of these terms stems from excitations lying away from the Fermi boundary, and hence go beyond what can be obtained by using the CFT/Luttinger liquid based predictions. (orig.)

  11. INTOR rescaling for non-intended plasma shape applying preliminary scalings for energy confinement and density limit

    Knobloch, A.F.

    1986-11-01

    On the basis of a simplified rescaling procedure with INTOR, as of Phase IIA Part 1, serving as reference case, alternative design points are discussed that take into account more recent findings on β-limits, density limits and possible extrapolations with respect to plasma elongation. Two tentative scalings for the energy confinement time as derived from ASDEX results and by Goldston are applied to find minimum size INTOR alternatives, which, of course, could be quite different for the two scalings. Large plasma elongation is needed for getting close to the original outlay for INTOR. The density limit according to some possible scalings requires some adjustment of the plasma temperature to above 10 keV. The neutron wall load, being the important parameter with respect to the INTOR test programme, can be practically kept at the reference level. For ASDEX confinement scaling this requires that an ignition margin of about 2 be adhered to. A sensitivity study on the impact of individual modifications in input assumptions of the order of 10% shows that only a limited range of such alternatives remains acceptable. (orig.)

  12. Linear and non-linear optics of nano-scale 2‧,7‧dichloro-fluorescein/FTO optical system: Bandgap and dielectric analysis

    Iqbal, Javed; Yahia, I. S.; Zahran, H. Y.; AlFaify, S.; AlBassam, A. M.; El-Naggar, A. M.

    2016-12-01

    2‧,7‧ dichloro-Fluorescein (DCF) is a promising organic semiconductor material in different technological aspects such as solar cell, photodiode, Schottky diode. DCF thin film/conductive glass (FTO glass) was prepared by a low-cost spin coating technique. The spectrophotometric data such as the absorbance, reflectance and transmittance were cogitated in the 350-2500 nm wavelength range, at the normal incidence. The absorption (n) and linear refractive indices (k) were computed using the Fresnel's equations. The optical band gap was evaluated and it was found that there is two band gap described as follows: (1) It is related to the band gap of FTO/glass which is equal 3.4 eV and (2) the second one is related to the absorption edge of DCF equals 2.25 eV. The non-linear parameters such as the refractive index (n2) and optical susceptibility χ(3) were evaluated by the spectroscopic method based on the refractive index. Both (n2) and χ(3) increased rapidly on increasing the wavelength with redshift absorption. Our work represents a new idea about using FTO glass for a new generation of the optical device and technology.

  13. Farming for pests? Local and landscape-scale effects of grassland management on rabbit densities

    Petrovan , Silviu O.; Barrio , Isabel C.; Ward , Alastair I.; Wheeler , Philip M.

    2010-01-01

    Abstract In recent decades in the UK, there has been an increasing trend in numbers of the European wild rabbit, a significant agricultural pest typically associated with grassland habitats. However, the relationship between rabbit abundance and grassland management, in particular grazing, has not been sufficiently explained. We studied rabbit densities in seven pasture-dominated sites in north-east England between autumn and spring in two consecutive years, and used generalised li...

  14. Scaling properties of S-wave level density for heavy quarkonium from QCD sum rules

    Kiselev, V.V.

    1994-01-01

    In the framework of a specific scheme of the QCD sum rules for S-wave of the heavy quarkonium one derives an expression, relating the energetic density of quarkonium states and universal characteristics in the heavy quarkonium physics, such as the difference between the masses of a heavy quark Q and meson and the number of heavy quarkonium levels below the threshold decay. 20 refs

  15. On linear correlation between interfacial tension of water-solvent interface solubility of water in organic solvents and parameters of diluent effect scale

    Mezhov, Eh.A.; Khananashvili, N.L.; Shmidt, V.S.

    1988-01-01

    Presence of linear correlation between water solubility in nonmiscible with it organic solvents, interfacial tension of water-solvent interface, on the one hand, and solvent effect scale parameters and these solvents π* - on the other hand, is established. It allows, using certain tabular parameters of solvent effect or each solvent π*, to predict values of interfacial tension and water solubility for corresponding systems. It is shown, that solvent effect scale allows to predict values more accurately, than other known solvent scales, as it in contrast to other scales characterizes solvents, which are in equilibrium with water

  16. Linear Transect Surveys of Abundance and Density of Cetaceans in The Area Near the Dzharylgach Island in the North-Western Black Sea

    Gladilina E. V.

    2017-08-01

    Full Text Available The first assessment of cetacean density and abundance by linear transect survey was conducted in 2016 and 2017 in the shallowest coastal area of the Ukrainian sector of the north-western Black Sea, in the Dzharylgach Gulf and the northern Karkinit Gulf, total area up to 259 km2. Three cetacean species were found present in the area in summer, and the harbour porpoise was the most abundant species with the abundance of at least a few hundred animals (estimated as 175 individuals in the Dzharylgach Gulf, whereas the common dolphins (59 and bottlenose dolphins (31 were present in lesser numbers. Common and bottlenose dolphins showed the clearest patterns of habitat preferences, being restricted respectively to the Dzharylgach and the northern Karkinit Gulf; an unusual trait is the preference of the shallowest habitat by common dolphins. Recorded density of harbour porpoises in the Dzharylgach Gulf is among the highest in the whole Black Sea. Thus, the studied area may be an important summer habitat for cetaceans.

  17. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-01-01

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate

  18. Enhanced Energy-Storage Density and High Efficiency of Lead-Free CaTiO3-BiScO3 Linear Dielectric Ceramics.

    Luo, Bingcheng; Wang, Xiaohui; Tian, Enke; Song, Hongzhou; Wang, Hongxian; Li, Longtu

    2017-06-14

    A novel lead-free (1 - x)CaTiO 3 -xBiScO 3 linear dielectric ceramic with enhanced energy-storage density was fabricated. With the composition of BiScO 3 increasing, the dielectric constant of (1 - x)CaTiO 3 -xBiScO 3 ceramics first increased and then decreased after the composition x > 0.1, while the dielectric loss decreased first and increased. For the composition x = 0.1, the polarization was increased into 12.36 μC/cm 2 , 4.6 times higher than that of the pure CaTiO 3 . The energy density of 0.9CaTiO 3 -0.1BiScO 3 ceramic was 1.55 J/cm 3 with the energy-storage efficiency of 90.4% at the breakdown strength of 270 kV/cm, and the power density was 1.79 MW/cm 3 . Comparison with other lead-free dielectric ceramics confirmed the superior potential of CaTiO 3 -BiScO 3 ceramics for the design of ceramics capacitors for energy-storage applications. First-principles calculations revealed that Sc subsitution of Ti-site induced the atomic displacement of Ti ions in the whole crystal lattice, and lattice expansion was caused by variation of the bond angles and lenghths. Strong hybridization between O 2p and Ti 3d was observed in both valence band and conduction band; the hybridization between O 2p and Sc 3d at high conduction band was found to enlarge the band gap, and the static dielectric tensors were increased, which was the essential for the enhancement of polarization and dielectric properties.

  19. Simulations of stress evolution and the current density scaling of electromigration-induced failure times in pure and alloyed interconnects

    Park, Young-Joon; Andleigh, Vaibhav K.; Thompson, Carl V.

    1999-04-01

    An electromigration model is developed to simulate the reliability of Al and Al-Cu interconnects. A polynomial expression for the free energy of solution by Murray [Int. Met. Rev. 30, 211 (1985)] was used to calculate the chemical potential for Al and Cu while the diffusivities were defined based on a Cu-trapping model by Rosenberg [J. Vac. Sci. Technol. 9, 263 (1972)]. The effects of Cu on stress evolution and lifetime were investigated in all-bamboo and near-bamboo stud-to-stud structures. In addition, the significance of the effect of mechanical stress on the diffusivity of both Al and Cu was determined in all-bamboo and near-bamboo lines. The void nucleation and growth process was simulated in 200 μm, stud-to-stud lines. Current density scaling behavior for void-nucleation-limited failure and void-growth-limited failure modes was simulated in long, stud-to-stud lines. Current density exponents of both n=2 for void nucleation and n=1 for void growth failure modes were found in both pure Al and Al-Cu lines. Limitations of the most widely used current density scaling law (Black's equation) in the analysis of the reliability of stud-to-stud lines are discussed. By modifying the input materials properties used in this model (when they are known), this model can be adapted to predict the reliability of other interconnect materials such as pure Cu and Cu alloys.

  20. Landscape-scale distribution and density of raptor populations wintering in anthropogenic-dominated desert landscapes

    Adam E. Duerr; Tricia A. Miller; Kerri L. Cornell Duerr; Michael J. Lanzone; Amy Fesnock; Todd E. Katzner

    2015-01-01

    Anthropogenic development has great potential to affect fragile desert environments. Large-scale development of renewable energy infrastructure is planned for many desert ecosystems. Development plans should account for anthropogenic effects to distributions and abundance of rare or sensitive wildlife; however, baseline data on abundance and distribution of such...

  1. Large-Scale Liquid Hydrogen Testing of Variable Density Multilayer Insulation with a Foam Substrate

    Martin, J. J.; Hastings, L.

    2001-01-01

    The multipurpose hydrogen test bed (MHTB), with an 18-cu m liquid hydrogen tank, was used to evaluate a combination foam/multilayer combination insulation (MLI) concept. The foam element (Isofoam SS-1171) insulates during ground hold/ascent flight, and allowed a dry nitrogen purge as opposed to the more complex/heavy helium purge subsystem normally required. The 45-layer MLI was designed for an on-orbit storage period of 45 days. Unique WI features include a variable layer density, larger but fewer double-aluminized Mylar perforations for ascent to orbit venting, and a commercially established roll-wrap installation process that reduced assembly man-hours and resulted in a roust, virtually seamless MLI. Insulation performance was measured during three test series. The spray-on foam insulation (SOFI) successfully prevented purge gas liquefaction within the MLI and resulted in the expected ground hold heat leak of 63 W/sq m. The orbit hold tests resulted in heat leaks of 0.085 and 0.22 W/sq m with warm boundary temperatures of 164 and 305 K, respectively. Compared to the best previously measured performance with a traditional MLI system, a 41-percent heat leak reduction with 25 fewer MLI layers was achieved. The MHTB MLI heat leak is half that calculated for a constant layer density MLI.

  2. Density-scaling and the Prigogine-Defay ratio in liquids.

    Casalini, R; Gamache, R F; Roland, C M

    2011-12-14

    The term "strongly correlating liquids" refers to materials exhibiting near proportionality of fluctuations in the potential energy and the virial pressure, as seen in molecular dynamics simulations of liquids whose interactions are comprised primarily of van der Waals forces. Recently it was proposed that the Prigogine-Defay ratio, Π, of strongly correlating liquids should fall close to unity. We verify this prediction herein by showing that the degree to which relaxation times are a function T/ρ(γ), the ratio of temperature to density with the latter raised to a material constant (a property inherent to strongly correlating liquids) is reflected in values of Π closer to unity. We also show that the dynamics of strongly correlating liquids are governed more by density than by temperature. Thus, while Π may never strictly equal 1 for the glass transition, it is approximately unity for many materials, and thus can serve as a predictor of other dynamic behavior. For example, Π ≫ 1 is indicative of additional control parameters besides T/ρ(γ). © 2011 American Institute of Physics

  3. Evaluation of the physico-chemical properties of nanocomposites of low density linear polyethylene and organophilic montmorillonite obtained by fusion; Avaliacao das propriedades fisico-quimicas de nanocompositos de polietileno linear de baixa densidade e montmorilonita organofilica obtidos por fusao

    Arndt, Aline; Sandrin, Bianca M.; Pezzin, A.P.T., E-mail: anapezzin@yahoo.com.br [Universidade da Regiao de Joinville (UNIVILLE), SC (Brazil); Meier, Marcia M. [Universidade do Estado de Santa Catarina (UESC), Joinville, SC (Brazil). Departamento de Quimica; Balzer, Palova S. [Centro Universitario Unisociesc, Joinville, SC (Brazil). Departamento de Engenharia Mecanica; Tavares, Maria I.B. [Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, RJ (Brazil). Laboratorio de Solucoes em Ralaxometria

    2016-07-01

    In this project they were produced and characterized nanocomposite organoclay applied to linear low density polyethylene in order to improve their physicochemical properties. Samples were produced by means of extrusion and injection process, varying proportions of nanoclay (2; 2.5; 3.0 and 3.5%) in LLDPE. Samples nanocomposites were characterized by TGA, DSC and Flammability test (UL-94). The TGA analysis showed that adding nanoclay increased thermal stability, especially for LLDPE / OMMT2,0 sample increased thermal stability at 4.4%. By DSC it was found that samples with nanoclay incorporation did not affect the Tm of LLDPE, though the increase of nanoclay raised the degree of crystallinity of the samples 52.7% in LLDPE / 2.5 OMMT sample. The flammability results show that the sample LLDPE / OMMT 2.0 showed a decrease of 37.77% in the flame propagation velocity. The NMR showed that the samples up LLDPE / 2.5 OM has an exfoliated nanocomposite formation. (author)

  4. A regional-scale, high resolution dynamical malaria model that accounts for population density, climate and surface hydrology.

    Tompkins, Adrian M; Ermert, Volker

    2013-02-18

    The relative roles of climate variability and population related effects in malaria transmission could be better understood if regional-scale dynamical malaria models could account for these factors. A new dynamical community malaria model is introduced that accounts for the temperature and rainfall influences on the parasite and vector life cycles which are finely resolved in order to correctly represent the delay between the rains and the malaria season. The rainfall drives a simple but physically based representation of the surface hydrology. The model accounts for the population density in the calculation of daily biting rates. Model simulations of entomological inoculation rate and circumsporozoite protein rate compare well to data from field studies from a wide range of locations in West Africa that encompass both seasonal endemic and epidemic fringe areas. A focus on Bobo-Dioulasso shows the ability of the model to represent the differences in transmission rates between rural and peri-urban areas in addition to the seasonality of malaria. Fine spatial resolution regional integrations for Eastern Africa reproduce the malaria atlas project (MAP) spatial distribution of the parasite ratio, and integrations for West and Eastern Africa show that the model grossly reproduces the reduction in parasite ratio as a function of population density observed in a large number of field surveys, although it underestimates malaria prevalence at high densities probably due to the neglect of population migration. A new dynamical community malaria model is publicly available that accounts for climate and population density to simulate malaria transmission on a regional scale. The model structure facilitates future development to incorporate migration, immunity and interventions.

  5. The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.

    Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David

    2013-08-07

    Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).

  6. Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

    Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

    2018-04-01

    Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

  7. Data on the density of xanthophores in a whole scale of goldfish acclimated to white or black background color

    Kanta Mizusawa

    2017-10-01

    Full Text Available The data presented in this article are related to the research article entitled “Expression of genes for melanotropic peptides and their receptors for morphological color change in goldfish Carassius auratus” (Mizusawa et al., In press [1]. This article describes data on the density of xanthophores in the scales of goldfish acclimated to white or black background color. To determine the effects of acclimation history during long-term background color adaptation, fish were transferred from a white tank to a white or black tank and vice versa halfway through the acclimation process. To observe xanthophores, the iridophore layer was scraped from the scale and the pteridine/carotenoid pigments were aggregated. The number of xanthophores was calculated after image processing.

  8. Scaling features of the tribology of polymer brushes of increasing grafting density around the mushroom-to-brush transition.

    Mayoral, E; Klapp, J; Gama Goicochea, A

    2017-01-01

    Nonequilibrium coarse-grained, dissipative particle dynamics simulations of complex fluids, made up of polymer brushes tethered to planar surfaces immersed in a solvent yield nonmonotonic behavior of the friction coefficient as a function of the polymer grating density on the substrates, Γ, while the viscosity shows a monotonically increasing dependence on Γ. This effect is shown to be independent of the degree of polymerization, N, and the size of the system. It arises from the composition and the structure of the first particle layer adjacent to each surface that results from the confinement of the fluid. Whenever such layers are made up of as close a proportion of polymer beads to solvent particles as there are in the fluid, the friction coefficient shows a minimum, while for disparate proportions the friction coefficient grows. At the mushroom-to-brush transition (MBT) the viscosity scales with an exponent that depends on the characteristic exponent of the MBT (6/5) and the solvent quality exponent (ν=0.5, for θsolvent), but it is independent of the polymerization degree (N). On the other hand, the friction coefficient at the MBT scales as μ∼N^{6/5}, while the grafting density at the MBT scales as Γ∼N^{-6/5} when friction is minimal, in agreement with previous scaling theories. We argue these aspects are the result of cooperative phenomena that have important implications for the understanding of biological brushes and the design of microfluidics devices, among other applications of current academic and industrial interest.

  9. Evaluation of the particle size of aggregates used in high density micro-concretes on the gamma-ray linear attenuation coefficient

    Andrello, Avacir Casanova; Albuquerque, Sergio

    2011-01-01

    Full text: When a component for protecting against ionizing radiation is designed, the main aim to be accomplished is to attenuate radiations to acceptable values, within tolerable limits. Several materials and arrangements can be utilized as protection, among which we can name concrete, steel, lead plates and mortars. Where low-energy radiations (some dozens of keVs) are involved, the main interaction between radiation and the material is the photoelectric effect, whose radiation absorption depends on the photon and specific atomic number of the absorbent. High-density concretes are made by mixing several materials, and the granulometric mixture and proportion of these will determine the physical and chemical features of the product. When the aim is to develop a concrete trace to be utilized as a protection against gamma and X-ray ionizing radiations in low energies, not only aspects of the structural behavior of the component or material must be evaluated, but also the behavior of the composing materials in face of radiation flow must be studied and known in order to develop a concrete with proper performance and that can meet application requirements; among such requirements we can mention the homogeneity of the applied concrete, which directly affects the effective linear attenuation rate of the component and can assure a good performance in face of demands. In this work, our aim was to evaluate what influence the particle size of the aggregates used for producing of assayed concretes has on the variation of the linear attenuation coefficient at different points of the same sample, results which can be used to obtain the inhomogeneity rate of each case of the analyzed concretes. The concrete samples were prepared with small thicknesses, ten millimeters (10 mm) and to perform the assays, a source of Americium-241 was used to transmit gamma-rays in order to determine the variation that existed in the linear attenuation coefficient of each sample. The following

  10. On the density scaling of pVT data and transport properties for molecular and ionic liquids.

    López, Enriqueta R; Pensado, Alfonso S; Fernández, Josefa; Harris, Kenneth R

    2012-06-07

    In this work, a general equation of state (EOS) recently derived by Grzybowski et al. [Phys. Rev. E 83, 041505 (2011)] is applied to 51 molecular and ionic liquids in order to perform density scaling of pVT data employing the scaling exponent γ(EOS). It is found that the scaling is excellent in most cases examined. γ(EOS) values range from 6.1 for ammonia to 13.3 for the ionic liquid [C(4)C(1)im][BF(4)]. These γ(EOS) values are compared with results recently reported by us [E. R. López, A. S. Pensado, M. J. P. Comuñas, A. A. H. Pádua, J. Fernández, and K. R. Harris, J. Chem. Phys. 134, 144507 (2011)] for the scaling exponent γ obtained for several different transport properties, namely, the viscosity, self-diffusion coefficient, and electrical conductivity. For the majority of the compounds examined, γ(EOS) > γ, but for hexane, heptane, octane, cyclopentane, cyclohexane, CCl(4), dimethyl carbonate, m-xylene, and decalin, γ(EOS) liquids. For viscosities and the self-diffusion coefficient-temperature ratio, we have tested the relation linking EOS and dynamic scaling parameters, proposed by Paluch et al. [J. Phys. Chem. Lett. 1, 987-992 (2010)] and Grzybowski et al. [J. Chem. Phys. 133, 161101 (2010); Phys. Rev. E 82, 013501 (2010)], that is, γ = (γ(EOS)/φ) + γ(G), where φ is the stretching parameter of the modified Avramov relation for the density scaling of a transport property, and γ(G) is the Grüneisen constant. This relationship is based on data for structural relaxation times near the glass transition temperature for seven molecular liquids, including glass formers, and a single ionic liquid. For all the compounds examined in our much larger database the ratio (γ(EOS)/φ) is actually higher than γ, with the only exceptions of propylene carbonate and 1-methylnaphthalene. Therefore, it seems the relation proposed by Paluch et al. applies only in certain cases, and is really not generally applicable to liquid transport properties such as

  11. Outcrop-scale fracture trace identification using surface roughness derived from a high-density point cloud

    Okyay, U.; Glennie, C. L.; Khan, S.

    2017-12-01

    Owing to the advent of terrestrial laser scanners (TLS), high-density point cloud data has become increasingly available to the geoscience research community. Research groups have started producing their own point clouds for various applications, gradually shifting their emphasis from obtaining the data towards extracting more and meaningful information from the point clouds. Extracting fracture properties from three-dimensional data in a (semi-)automated manner has been an active area of research in geosciences. Several studies have developed various processing algorithms for extracting only planar surfaces. In comparison, (semi-)automated identification of fracture traces at the outcrop scale, which could be used for mapping fracture distribution have not been investigated frequently. Understanding the spatial distribution and configuration of natural fractures is of particular importance, as they directly influence fluid-flow through the host rock. Surface roughness, typically defined as the deviation of a natural surface from a reference datum, has become an important metric in geoscience research, especially with the increasing density and accuracy of point clouds. In the study presented herein, a surface roughness model was employed to identify fracture traces and their distribution on an ophiolite outcrop in Oman. Surface roughness calculations were performed using orthogonal distance regression over various grid intervals. The results demonstrated that surface roughness could identify outcrop-scale fracture traces from which fracture distribution and density maps can be generated. However, considering outcrop conditions and properties and the purpose of the application, the definition of an adequate grid interval for surface roughness model and selection of threshold values for distribution maps are not straightforward and require user intervention and interpretation.

  12. Effect of Heat Drawing Process on Mechanical Properties of Dry-Jet Wet Spun Fiber of Linear Low Density Polyethylene/Carbon Nanotube Composites

    Jong Won Kim

    2017-01-01

    Full Text Available Polyethylene is one of the most commonly used polymer materials. Even though linear low density polyethylene (LLDPE has better mechanical properties than other kinds of polyethylene, it is not used as a textile material because of its plastic behavior that is easy to break at the die during melt spinning. In this study, LLDPE fibers were successfully produced with a new approach using a dry-jet wet spinning and a heat drawing process. The fibers were filled with carbon nanotubes (CNTs to improve the strength and reduce plastic deformation. The crystallinity, degree of orientation, mechanical properties (strength to yield, strength to break, elongation at break, and initial modulus, electrical conductivity, and thermal properties of LLDPE fibers were studied. The results show that the addition of CNTs improved the tensile strength and the degree of crystallinity. The heat drawing process resulted in a significant increase in the tensile strength and the orientation of the CNTs and polymer chains. In addition, this study demonstrates that the heat drawing process effectively decreases the plastic deformation of LLDPE.

  13. Tensile properties and water absorption assessment of linear low-Density Polyethylene/Poly (Vinyl Alcohol)/Kenaf composites: effect of eco-friendly coupling agent

    Pang, A. L.; Ismail, H.; Abu Bakar, A.

    2018-02-01

    Linear low-density polyethylene (LLDPE)/poly (vinyl alcohol) (PVOH) filled with untreated kenaf (UT-KNF) and eco-friendly coupling agent (ECA)-treated kenaf (ECAT-KNF) were prepared using ThermoHaake internal mixer, respectively. Filler loadings of UT-KNF and ECAT-KNF used in this study are 10 and 40 parts per hundred parts of resin (phr). The effect of ECA on tensile properties and water absorption of LLDPE/PVOH/KNF composites were investigated. Field emission scanning electron microscopy (FESEM) analysis was applied to visualize filler-matrix adhesion. The results indicate LLDPE/PVOH/ECAT-KNF composites possess higher tensile strength and tensile modulus, but lower elongation at break compared to LLDPE/PVOH/UT-KNF composites. The morphological studies of tensile fractured surfaces using FESEM support the increment in tensile properties of LLDPE/PVOH/ECAT-KNF composites. Nevertheless, LLDPE/PVOH/UT-KNF composites reveal higher water absorption compared to LLDPE/PVOH/ECAT-KNF composites.

  14. Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids

    Holzwarth, N.A.; Matthews, G.E.; Dunning, R.B.; Tackett, A.R.; Zeng, Y.

    1997-01-01

    The projector augmented-wave (PAW) method was developed by Bloechl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his open-quotes soft pseudopotentialclose quotes formalism and in earlier work by Bloechl in his open-quotes generalized separable potentials,close quotes and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and dynamical studies of materials. In the present paper, we investigate the accuracy of this implementation in comparison with corresponding results obtained using pseudopotential and linearized augmented-plane-wave (LAPW) codes. We present results of calculations for the cohesive energy, equilibrium lattice constant, and bulk modulus for several representative covalent, ionic, and metallic materials including diamond, silicon, SiC, CaF 2 , fcc Ca, and bcc V. With the exception of CaF 2 , for which core-electron polarization effects are important, the structural properties of these materials are represented equally well by the PAW, LAPW, and pseudopotential formalisms. copyright 1997 The American Physical Society

  15. Using synchrotron-based FT-IR microspectroscopy to study erucamide migration in 50-micron-thick bilayer linear low-density polyethylene and polyolefin plastomer films.

    Sankhe, Shilpa Y; Hirt, Douglas E

    2003-01-01

    The diffusion of additives in thick (approximately 500 microns) single layer and multilayer films has been characterized using FT-IR microspectroscopy. The objective of this research was to investigate additive migration and concentration profiles in coextruded multilayer films of industrially relevant thicknesses. In particular, the investigation focused on the migration of an erucamide slip agent in 50-micron-thick coextruded bilayer films of linear low-density polyethylene (LLDPE) and a polyolefin plastomer (POP). Erucamide concentration profiles were successfully mapped using synchrotron-based FT-IR microspectroscopy. The synchrotron radiation helped to achieve a higher spatial resolution for the thin films. Meticulous sample preparation was needed to map the thin film samples. Results with FT-IR microspectroscopy showed that the additive-concentration profiles were relatively uniform across the multilayer-film thickness irrespective of the intended initial additive distribution. For example, a bilayer planned for 1 wt % erucamide in an LLDPE layer and no erucamide in a POP layer showed significant additive migration into the POP layer at the extrusion rates used. FT-IR microspectroscopy results also showed that more erucamide migrated to the surface of a POP layer than an LLDPE layer. Attenuated total reflectance (ATR) FT-IR spectroscopy was used to confirm the time-dependent increase of erucamide surface concentration and that the increase was more pronounced at the surface of the POP layers.

  16. Regional-scale Predictions of Agricultural N Losses in an Area with a High Livestock Density

    Carlo Grignani

    2011-02-01

    Full Text Available The quantification of the N losses in territories characterised by intensive animal stocking is of primary importance. The development of simulation models coupled to a GIS, or of simple environmental indicators, is strategic to suggest the best specific management practices. The aims of this work were: a to couple a GIS to a simulation model in order to predict N losses; b to estimate leaching and gaseous N losses from a territory with intensive livestock farming; c to derive a simplified empirical metamodel from the model output that could be used to rank the relative importance of the variables which influence N losses and to extend the results to homogeneous situations. The work was carried out in a 7773 ha area in the Western Po plain in Italy. This area was chosen because it is characterised by intensive animal husbandry and might soon be included in the nitrate vulnerable zones. The high N load, the shallow water table and the coarse type of sub-soil sediments contribute to the vulnerability to N leaching. A CropSyst simulation model was coupled to a GIS, to account for the soil surface N budget. A linear multiple regression approach was used to describe the influence of a series of independent variables on the N leaching, the N gaseous losses (including volatilisation and denitrification and on the sum of the two. Despite the fact that the available GIS was very detailed, a great deal of information necessary to run the model was lacking. Further soil measurements concerning soil hydrology, soil nitrate content and water table depth proved very valuable to integrate the data contained in the GIS in order to produce reliable input for the model. The results showed that the soils influence both the quantity and the pathways of the N losses to a great extent. The ratio between the N losses and the N supplied varied between 20 and 38%. The metamodel shows that manure input always played the most important role in determining the N losses

  17. Regional-scale Predictions of Agricultural N Losses in an Area with a High Livestock Density

    Dario Sacco

    2006-12-01

    Full Text Available The quantification of the N losses in territories characterised by intensive animal stocking is of primary importance. The development of simulation models coupled to a GIS, or of simple environmental indicators, is strategic to suggest the best specific management practices. The aims of this work were: a to couple a GIS to a simulation model in order to predict N losses; b to estimate leaching and gaseous N losses from a territory with intensive livestock farming; c to derive a simplified empirical metamodel from the model output that could be used to rank the relative importance of the variables which influence N losses and to extend the results to homogeneous situations. The work was carried out in a 7773 ha area in the Western Po plain in Italy. This area was chosen because it is characterised by intensive animal husbandry and might soon be included in the nitrate vulnerable zones. The high N load, the shallow water table and the coarse type of sub-soil sediments contribute to the vulnerability to N leaching. A CropSyst simulation model was coupled to a GIS, to account for the soil surface N budget. A linear multiple regression approach was used to describe the influence of a series of independent variables on the N leaching, the N gaseous losses (including volatilisation and denitrification and on the sum of the two. Despite the fact that the available GIS was very detailed, a great deal of information necessary to run the model was lacking. Further soil measurements concerning soil hydrology, soil nitrate content and water table depth proved very valuable to integrate the data contained in the GIS in order to produce reliable input for the model. The results showed that the soils influence both the quantity and the pathways of the N losses to a great extent. The ratio between the N losses and the N supplied varied between 20 and 38%. The metamodel shows that manure input always played the most important role in determining the N losses

  18. Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.

    Phipps, M J S; Fox, T; Tautermann, C S; Skylaris, C-K

    2016-07-12

    We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localized molecular orbital EDA (Su, P.; Li, H. J. Chem. Phys., 2009, 131, 014102) and the absolutely localized molecular orbital EDA (Khaliullin, R. Z.; et al. J. Phys. Chem. A, 2007, 111, 8753-8765) to partition the intermolecular interaction energy into chemically distinct components (electrostatic, exchange, correlation, Pauli repulsion, polarization, and charge transfer). Limitations shared in EDA approaches such as the issue of basis set dependence in polarization and charge transfer are discussed, and a remedy to this problem is proposed that exploits the strictly localized property of the ONETEP orbitals. Our method is validated on a range of complexes with interactions relevant to drug design. We demonstrate the capabilities for large-scale calculations with our approach on complexes of thrombin with an inhibitor comprised of up to 4975 atoms. Given the capability of ONETEP for large-scale calculations, such as on entire proteins, we expect that our EDA scheme can be applied in a large range of biomolecular problems, especially in the context of drug design.

  19. Improving the scaling normalization for high-density oligonucleotide GeneChip expression microarrays

    Lu Chao

    2004-07-01

    Full Text Available Abstract Background Normalization is an important step for microarray data analysis to minimize biological and technical variations. Choosing a suitable approach can be critical. The default method in GeneChip expression microarray uses a constant factor, the scaling factor (SF, for every gene on an array. The SF is obtained from a trimmed average signal of the array after excluding the 2% of the probe sets with the highest and the lowest values. Results Among the 76 U34A GeneChip experiments, the total signals on each array showed 25.8% variations in terms of the coefficient of variation, although all microarrays were hybridized with the same amount of biotin-labeled cRNA. The 2% of the probe sets with the highest signals that were normally excluded from SF calculation accounted for 34% to 54% of the total signals (40.7% ± 4.4%, mean ± sd. In comparison with normalization factors obtained from the median signal or from the mean of the log transformed signal, SF showed the greatest variation. The normalization factors obtained from log transformed signals showed least variation. Conclusions Eliminating 40% of the signal data during SF calculation failed to show any benefit. Normalization factors obtained with log transformed signals performed the best. Thus, it is suggested to use the mean of the logarithm transformed data for normalization, rather than the arithmetic mean of signals in GeneChip gene expression microarrays.

  20. Density functional theory studies on the nano-scaled composites consisted of graphene and acyl hydrazone molecules

    Ren, J. L.; Zhou, L.; Lv, Z. C.; Ding, C. H.; Wu, Y. H.; Bai, H. C.

    2016-07-01

    Graphene, which is the first obtained single atomic layer 2D materials, has drawn a great of concern in nano biotechnology due to the unique property. On one hand, acyl hydrazone compounds belonging to the Schif bases have aroused considerable attention in medicine, pharmacy, and analytical reagent. However, few understanding about the interaction between graphene and acyl hydrazone molecules is now available. And such investigations are much crucial for the applications of these new nano-scaled composites. The current work revealed theoretical investigations on the nano-scaled composites built by acyl hydrazone molecules loaded on the surface of graphene. The relative energy, electronic property and the interaction between the counterparts of graphene/acyl hydrazone composites are investigated based on the density functional theory calculations. According to the obtained adsorption energy, the formation of the nano-scaled composite from the isolated graphene and acyl hydrazone molecule is exothermic, and thus it is energetically favorable to form these nano composites in viewpoint of total energy change. The frontier molecular orbital for the nano composite is mainly distributed at the graphene part, leading to that the energy levels of the frontier molecular orbital of the nano composites are very close to that of isolated graphene. Moreover, the counterpart interaction for the graphene/acyl hydrazone composites is also explored based on the discussions of orbital hybridization, charge redistribution and Van der Waals interaction.

  1. Assessing opportunities for physical activity in the built environment of children: interrelation between kernel density and neighborhood scale.

    Buck, Christoph; Kneib, Thomas; Tkaczick, Tobias; Konstabel, Kenn; Pigeot, Iris

    2015-12-22

    Built environment studies provide broad evidence that urban characteristics influence physical activity (PA). However, findings are still difficult to compare, due to inconsistent measures assessing urban point characteristics and varying definitions of spatial scale. Both were found to influence the strength of the association between the built environment and PA. We simultaneously evaluated the effect of kernel approaches and network-distances to investigate the association between urban characteristics and physical activity depending on spatial scale and intensity measure. We assessed urban measures of point characteristics such as intersections, public transit stations, and public open spaces in ego-centered network-dependent neighborhoods based on geographical data of one German study region of the IDEFICS study. We calculated point intensities using the simple intensity and kernel approaches based on fixed bandwidths, cross-validated bandwidths including isotropic and anisotropic kernel functions and considering adaptive bandwidths that adjust for residential density. We distinguished six network-distances from 500 m up to 2 km to calculate each intensity measure. A log-gamma regression model was used to investigate the effect of each urban measure on moderate-to-vigorous physical activity (MVPA) of 400 2- to 9.9-year old children who participated in the IDEFICS study. Models were stratified by sex and age groups, i.e. pre-school children (2 to kernel approaches. Smallest variation in effect estimates over network-distances was found for kernel intensity measures based on isotropic and anisotropic cross-validated bandwidth selection. We found a strong variation in the association between the built environment and PA of children based on the choice of intensity measure and network-distance. Kernel intensity measures provided stable results over various scales and improved the assessment compared to the simple intensity measure. Considering different spatial

  2. Linear DNA vaccine prepared by large-scale PCR provides protective immunity against H1N1 influenza virus infection in mice.

    Wang, Fei; Chen, Quanjiao; Li, Shuntang; Zhang, Chenyao; Li, Shanshan; Liu, Min; Mei, Kun; Li, Chunhua; Ma, Lixin; Yu, Xiaolan

    2017-06-01

    Linear DNA vaccines provide effective vaccination. However, their application is limited by high cost and small scale of the conventional polymerase chain reaction (PCR) generally used to obtain sufficient amounts of DNA effective against epidemic diseases. In this study, a two-step, large-scale PCR was established using a low-cost DNA polymerase, RKOD, expressed in Pichia pastoris. Two linear DNA vaccines encoding influenza H1N1 hemagglutinin (HA) 1, LEC-HA, and PTO-LEC-HA (with phosphorothioate-modified primers), were produced by the two-step PCR. Protective effects of the vaccines were evaluated in a mouse model. BALB/c mice were immunized three times with the vaccines or a control DNA fragment. All immunized animals were challenged by intranasal administration of a lethal dose of influenza H1N1 virus 2 weeks after the last immunization. Sera of the immunized animals were tested for the presence of HA-specific antibodies, and the total IFN-γ responses induced by linear DNA vaccines were measured. The results showed that the DNA vaccines but not the control DNA induced strong antibody and IFN-γ responses. Additionally, the PTO-LEC-HA vaccine effectively protected the mice against the lethal homologous mouse-adapted virus, with a survival rate of 100% versus 70% in the LEC-HA-vaccinated group, showing that the PTO-LEC-HA vaccine was more effective than LEC-HA. In conclusion, the results indicated that the linear H1N1 HA-coding DNA vaccines induced significant immune responses and protected mice against a lethal virus challenge. Thus, the low-cost, two-step, large-scale PCR can be considered a potential tool for rapid manufacturing of linear DNA vaccines against emerging infectious diseases. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Charge-scaling effect in ionic liquids from the charge-density analysis of N,N'-dimethylimidazolium methylsulfate.

    Beichel, Witali; Trapp, Nils; Hauf, Christoph; Kohler, Oliver; Eickerling, Georg; Scherer, Wolfgang; Krossing, Ingo

    2014-03-17

    The charge scaling effect in ionic liquids was explored on the basis of experimental and theoretical chargedensity analyses of [C1MIM][C1SO4] employing the quantum theory of atoms in molecules (QTAIM) approach. Integrated QTAIM charges of the experimental (calculated) charge density of the cation and anion resulted in non-integer values of ±0.90 (±0.87) e. Efficient charge transfer along the bond paths of the hydrogen bonds between the imidazolium ring and the anion was considered as the origin of these reduced charges. In addition, a detailed QTAIM analysis of the bonding situation in the [C1SO4]- anion revealed the presence of negative πO→σ*S-O hyperconjugation.

  4. Nuclear resonant scattering measurements on (57)Fe by multichannel scaling with a 64-pixel silicon avalanche photodiode linear-array detector.

    Kishimoto, S; Mitsui, T; Haruki, R; Yoda, Y; Taniguchi, T; Shimazaki, S; Ikeno, M; Saito, M; Tanaka, M

    2014-11-01

    We developed a silicon avalanche photodiode (Si-APD) linear-array detector for use in nuclear resonant scattering experiments using synchrotron X-rays. The Si-APD linear array consists of 64 pixels (pixel size: 100 × 200 μm(2)) with a pixel pitch of 150 μm and depletion depth of 10 μm. An ultrafast frontend circuit allows the X-ray detector to obtain a high output rate of >10(7) cps per pixel. High-performance integrated circuits achieve multichannel scaling over 1024 continuous time bins with a 1 ns resolution for each pixel without dead time. The multichannel scaling method enabled us to record a time spectrum of the 14.4 keV nuclear radiation at each pixel with a time resolution of 1.4 ns (FWHM). This method was successfully applied to nuclear forward scattering and nuclear small-angle scattering on (57)Fe.

  5. Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation

    Schurkus, Henry F.; Ochsenfeld, Christian

    2016-01-01

    An atomic-orbital (AO) reformulation of the random-phase approximation (RPA) correlation energy is presented allowing to reduce the steep computational scaling to linear, so that large systems can be studied on simple desktop computers with fully numerically controlled accuracy. Our AO-RPA formulation introduces a contracted double-Laplace transform and employs the overlap-metric resolution-of-the-identity. First timings of our pilot code illustrate the reduced scaling with systems comprising up to 1262 atoms and 10 090 basis functions. 

  6. Reader performance in visual assessment of breast density using visual analogue scales: Are some readers more predictive of breast cancer?

    Rayner, Millicent; Harkness, Elaine F.; Foden, Philip; Wilson, Mary; Gadde, Soujanya; Beetles, Ursula; Lim, Yit Y.; Jain, Anil; Bundred, Sally; Barr, Nicky; Evans, D. Gareth; Howell, Anthony; Maxwell, Anthony; Astley, Susan M.

    2018-03-01

    Mammographic breast density is one of the strongest risk factors for breast cancer, and is used in risk prediction and for deciding appropriate imaging strategies. In the Predicting Risk Of Cancer At Screening (PROCAS) study, percent density estimated by two readers on Visual Analogue Scales (VAS) has shown a strong relationship with breast cancer risk when assessed against automated methods. However, this method suffers from reader variability. This study aimed to assess the performance of PROCAS readers using VAS, and to identify those most predictive of breast cancer. We selected the seven readers who had estimated density on over 6,500 women including at least 100 cancer cases, analysing their performance using multivariable logistic regression and Receiver Operator Characteristic (ROC) analysis. All seven readers showed statistically significant odds ratios (OR) for cancer risk according to VAS score after adjusting for classical risk factors. The OR was greatest for reader 18 at 1.026 (95% Cl 1.018-1.034). Adjusted Area Under the ROC Curves (AUCs) were statistically significant for all readers, but greatest for reader 14 at 0.639. Further analysis of the VAS scores for these two readers showed reader 14 had higher sensitivity (78.0% versus 42.2%), whereas reader 18 had higher specificity (78.0% versus 46.0%). Our results demonstrate individual differences when assigning VAS scores; one better identified those with increased risk, whereas another better identified low risk individuals. However, despite their different strengths, both readers showed similar predictive abilities overall. Standardised training for VAS may improve reader variability and consistency of VAS scoring.

  7. Evaluation of defect density by top-view large scale AFM on metamorphic structures grown by MOVPE

    Gocalinska, Agnieszka, E-mail: agnieszka.gocalinska@tyndall.ie; Manganaro, Marina; Dimastrodonato, Valeria; Pelucchi, Emanuele

    2015-09-15

    Highlights: • Metamorphic buffer layers of In{sub x}Ga{sub 1−x}As were grown by MOVPE and characterised by AFM and TEM. • It was found that AFM provides sufficient information to estimate threading defect density in metamorphic structures, even when significant roughness is present. • When planar-view TEM is lacking, a combination of cross-sectional TEM and large scale AFM can provide good evaluation of the material quality. • It is fast, cheap and non-destructive – can be very useful in development process of complicated structures, requiring multiple test growths and characterisation. - Abstract: We demonstrate an atomic force microscopy based method for estimation of defect density by identification of threading dislocations on a non-flat surface resulting from metamorphic growth. The discussed technique can be applied as an everyday evaluation tool for the quality of epitaxial structures and allow for cost reduction, as it lessens the amount of the transmission electron microscopy analysis required at the early stages of projects. Metamorphic structures with low surface defectivities (below 10{sup 6}) were developed successfully with the application of the technique, proving its usefulness in process optimisation.

  8. Relationship between water quality and macro-scale parameters (land use, erosion, geology, and population density) in the Siminehrood River Basin.

    Bostanmaneshrad, Farshid; Partani, Sadegh; Noori, Roohollah; Nachtnebel, Hans-Peter; Berndtsson, Ronny; Adamowski, Jan Franklin

    2018-10-15

    To date, few studies have investigated the simultaneous effects of macro-scale parameters (MSPs) such as land use, population density, geology, and erosion layers on micro-scale water quality variables (MSWQVs). This research focused on an evaluation of the relationship between MSPs and MSWQVs in the Siminehrood River Basin, Iran. In addition, we investigated the importance of water particle travel time (hydrological distance) on this relationship. The MSWQVs included 13 physicochemical and biochemical parameters observed at 15 stations during three seasons. Primary screening was performed by utilizing three multivariate statistical analyses (Pearson's correlation, cluster and discriminant analyses) in seven series of observed data. These series included three separate seasonal data, three two-season data, and aggregated three-season data for investigation of relationships between MSPs and MSWQVs. Coupled data (pairs of MSWQVs and MSPs) repeated in at least two out of three statistical analyses were selected for final screening. The primary screening results demonstrated significant relationships between land use and phosphorus, total solids and turbidity, erosion levels and electrical conductivity, and erosion and total solids. Furthermore, water particle travel time effects were considered through three geographical pattern definitions of distance for each MSP by using two weighting methods. To find effective MSP factors on MSWQVs, a multivariate linear regression analysis was employed. Then, preliminary equations that estimated MSWQVs were developed. The preliminary equations were modified to adaptive equations to obtain the final models. The final models indicated that a new metric, referred to as hydrological distance, provided better MSWQV estimation and water quality prediction compared to the National Sanitation Foundation Water Quality Index. Crown Copyright © 2018. Published by Elsevier B.V. All rights reserved.

  9. The Abridgment and Relaxation Time for a Linear Multi-Scale Model Based on Multiple Site Phosphorylation.

    Shuo Wang

    Full Text Available Random effect in cellular systems is an important topic in systems biology and often simulated with Gillespie's stochastic simulation algorithm (SSA. Abridgment refers to model reduction that approximates a group of reactions by a smaller group with fewer species and reactions. This paper presents a theoretical analysis, based on comparison of the first exit time, for the abridgment on a linear chain reaction model motivated by systems with multiple phosphorylation sites. The analysis shows that if the relaxation time of the fast subsystem is much smaller than the mean firing time of the slow reactions, the abridgment can be applied with little error. This analysis is further verified with numerical experiments for models of bistable switch and oscillations in which linear chain system plays a critical role.

  10. Effects of two-scale transverse crack systems on the non-linear behaviour of a 2D SiC-SiC composite

    Morvan, J.-M.; Baste, S. [Bordeaux-1 Univ., 33 - Talence (France). Lab. de Mecanique Physique

    1998-07-31

    By using both an ultrasonic device and an extensometer, it is possible to know which stiffness coefficients change during the damage process of a material and which part of the global strain is either elastic or inelastic. The influence of the two damage mechanisms is described for a woven 2D SiC-SiC composite. It appears that the two scales of this composite have a great influence on its behaviour. Two elementary mechanisms occur at both scales of the material: at the mesostructure level consisting of the bundles as well as of the inter-bundle matrix and at the microstructure level made from both the fibres and the intra-bundle matrix. The inelastic strains are sensitive to this two-scale effect: an increment of strain at constant stress that comes to saturation corresponding to the inter-bundle damage process and a strain which needs an increase in stress as cracking occurs at the fibres scale. With the help of a model that predicts the compliance changes caused by a crack system in a solid, it is possible to predict the crack density variation at both scales as well as the geometry of the various crack systems during monotonous loading. Furthermore, when the crack opening is taken into account, it appears that the inelastic strain is governed by the transverse crack density. (orig.) 12 refs.

  11. Linear scale bounds on dark matter--dark radiation interactions and connection with the small scale crisis of cold dark matter

    Hannestad, Steen; Archidiacono, Maria; Bohr, Sebastian

    2017-01-01

    One of the open questions in modern cosmology is the small scale crisis of the cold dark matter paradigm. Increasing attention has recently been devoted to self-interacting dark matter models as a possible answer. However, solving the so-called "missing satellites" problem requires in addition...... the presence of an extra relativistic particle (dubbed dark radiation) scattering with dark matter in the early universe. Here we investigate the impact of different theoretical models devising dark matter dark radiation interactions on large scale cosmological observables. We use cosmic microwave background...... data to put constraints on the dark radiation component and its coupling to dark matter. We find that the values of the coupling allowed by the data imply a cut-off scale of the halo mass function consistent with the one required to match the observations of satellites in the Milky Way....

  12. Simultaneous inference for multilevel linear mixed models - with an application to a large-scale school meal study

    Ritz, Christian; Laursen, Rikke Pilmann; Damsgaard, Camilla Trab

    2017-01-01

    of a school meal programme. We propose a novel and versatile framework for simultaneous inference on parameters estimated from linear mixed models that were fitted separately for several outcomes from the same study, but did not necessarily contain the same fixed or random effects. By combining asymptotic...... sizes of practical relevance we studied simultaneous coverage through simulation, which showed that the approach achieved acceptable coverage probabilities even for small sample sizes (10 clusters) and for 2–16 outcomes. The approach also compared favourably with a joint modelling approach. We also...

  13. Quantum information density scaling and qubit operation time constraints of CMOS silicon-based quantum computer architectures

    Rotta, Davide; Sebastiano, Fabio; Charbon, Edoardo; Prati, Enrico

    2017-06-01

    range of a silicon complementary metal-oxide-semiconductor quantum processor to be within 1 and 100 GHz. Such constraint limits the feasibility of fault-tolerant quantum information processing with complementary metal-oxide-semiconductor technology only to the most advanced nodes. The compatibility with classical complementary metal-oxide-semiconductor control circuitry is discussed, focusing on the cryogenic complementary metal-oxide-semiconductor operation required to bring the classical controller as close as possible to the quantum processor and to enable interfacing thousands of qubits on the same chip via time-division, frequency-division, and space-division multiplexing. The operation time range prospected for cryogenic control electronics is found to be compatible with the operation time expected for qubits. By combining the forecast of the development of scaled technology nodes with operation time and classical circuitry constraints, we derive a maximum quantum information density for logical qubits of 2.8 and 4 Mqb/cm2 for the 10 and 7-nm technology nodes, respectively, for the Steane code. The density is one and two orders of magnitude less for surface codes and for concatenated codes, respectively. Such values provide a benchmark for the development of fault-tolerant quantum algorithms by circuital quantum information based on silicon platforms and a guideline for other technologies in general.

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

    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.

  15. Study on TVD parameters sensitivity of a crankshaft using multiple scale and state space method considering quadratic and cubic non-linearities

    R. Talebitooti

    Full Text Available In this paper the effect of quadratic and cubic non-linearities of the system consisting of the crankshaft and torsional vibration damper (TVD is taken into account. TVD consists of non-linear elastomer material used for controlling the torsional vibration of crankshaft. The method of multiple scales is used to solve the governing equations of the system. Meanwhile, the frequency response of the system for both harmonic and sub-harmonic resonances is extracted. In addition, the effects of detuning parameters and other dimensionless parameters for a case of harmonic resonance are investigated. Moreover, the external forces including both inertia and gas forces are simultaneously applied into the model. Finally, in order to study the effectiveness of the parameters, the dimensionless governing equations of the system are solved, considering the state space method. Then, the effects of the torsional damper as well as all corresponding parameters of the system are discussed.

  16. Long-term biological legacies of herbivore density in a landscape-scale experiment: forest understories reflect past deer density treatments for at least 20 years

    Tim Nuttle; Todd E. Ristau; Alejandro A. Royo

    2014-01-01

    Ungulate browsers, when at high densities, are major drivers of vegetation change in forests world-wide. Their effects operate via a variety of generalizable mechanisms related to plant palatability and relative growth rate with respect to browsing pressure. Though such impacts are obviously long-lasting when they determine composition of tree regeneration, we document...

  17. CLUMPING AND THE INTERPRETATION OF kpc-SCALE MAPS OF THE INTERSTELLAR MEDIUM: SMOOTH H I AND CLUMPY, VARIABLE H{sub 2} SURFACE DENSITY

    Leroy, Adam K. [National Radio Astronomy Observtory, 520 Edgemont Road, Charlottesville, VA 22903 (United States); Lee, Cheoljong [Department of Astronomy, University of Virginia, 530 McCormick Road, Charlottesville, VA 22904 (United States); Schruba, Andreas [California Institute for Technology, 1200 E California Blvd, Pasadena, CA 91125 (United States); Bolatto, Alberto [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Hughes, Annie; Sandstrom, Karin; Schinnerer, Eva; Walter, Fabian [Max Planck Institute fuer Astronomie, Koenigstuhl 17, D-69117 Heidelberg (Germany); Pety, Jerome [Institut de Radioastronomie Millimetrique, 300 Rue de la Piscine, F-38406 Saint Martin d' Heres (France)

    2013-05-20

    Many recent models consider the structure of individual interstellar medium (ISM) clouds as a way to explain observations of large parts of galaxies. To compare such models to observations, one must understand how to translate between surface densities observed averaging over large ({approx}kpc) scales and surface densities on the scale of individual clouds ({approx}pc scale), which are treated by models. We define a ''clumping factor'' that captures this translation as the ratio of the mass-weighted surface density, which is often the quantity of physical interest, to the area-weighted surface density, which is observed. We use high spatial resolution (sub-kpc) maps of CO and H I emission from nearby galaxies to measure the clumping factor of both atomic and molecular gas. The molecular and atomic ISM exhibit dramatically different degrees of clumping. As a result, the ratio H{sub 2}/H I measured at {approx}kpc resolution cannot be trivially interpreted as a cloud-scale ratio of surface densities. H I emission appears very smooth, with a clumping factor of only {approx}1.3. Based on the scarce and heterogeneous high-resolution data available, CO emission is far more clumped with a widely variable clumping factor, median {approx}7 for our heterogeneous data. Our measurements do not provide evidence for a universal mass-weighted surface density of molecular gas, but also cannot conclusively rule out such a scenario. We suggest that a more sophisticated treatment of molecular ISM structure, one informed by high spatial resolution CO maps, is needed to link cloud-scale models to kpc-scale observations of galaxies.

  18. The application of two-step linear temperature program to thermal analysis for monitoring the lipid induction of Nostoc sp. KNUA003 in large scale cultivation.

    Kang, Bongmun; Yoon, Ho-Sung

    2015-02-01

    Recently, microalgae was considered as a renewable energy for fuel production because its production is nonseasonal and may take place on nonarable land. Despite all of these advantages, microalgal oil production is significantly affected by environmental factors. Furthermore, the large variability remains an important problem in measurement of algae productivity and compositional analysis, especially, the total lipid content. Thus, there is considerable interest in accurate determination of total lipid content during the biotechnological process. For these reason, various high-throughput technologies were suggested for accurate measurement of total lipids contained in the microorganisms, especially oleaginous microalgae. In addition, more advanced technologies were employed to quantify the total lipids of the microalgae without a pretreatment. However, these methods are difficult to measure total lipid content in wet form microalgae obtained from large-scale production. In present study, the thermal analysis performed with two-step linear temeperature program was applied to measure heat evolved in temperature range from 310 to 351 °C of Nostoc sp. KNUA003 obtained from large-scale cultivation. And then, we examined the relationship between the heat evolved in 310-351 °C (HE) and total lipid content of the wet Nostoc cell cultivated in raceway. As a result, the linear relationship was determined between HE value and total lipid content of Nostoc sp. KNUA003. Particularly, there was a linear relationship of 98% between the HE value and the total lipid content of the tested microorganism. Based on this relationship, the total lipid content converted from the heat evolved of wet Nostoc sp. KNUA003 could be used for monitoring its lipid induction in large-scale cultivation. Copyright © 2014 Elsevier Inc. All rights reserved.

  19. Turbulent viscosity and scale laws in turbulent jets with variable density; Viscosite turbulente et lois d`echelles dans les jets turbulents a masse volumique variable

    Pietri, L.; Amielh, M.; Anselmet, F.; Fulachier, L. [Institut de Recherche sur les Phinomenes Hors Equilibre Equipe Turbulence, 13 - Marseille (France)

    1997-12-31

    Turbulent flows with strong density variations, like helium jets in the ambient air, have specific properties linked with the difference of gas densities. This paper presents some experimental results of turbulence properties inside such flows: the Reynolds tensions and the associated turbulent viscosity, and some characteristics linked with the statistical properties of the different turbulence scales. These last results allows to show the complexity of such flows characterized by the influence of external parameters (Reynolds number, initial density ratio, initial momentum flux) that govern the evolution of these parameters inside the jet from the nozzle up to regions where similarity properties are reached. (J.S.) 12 refs.

  20. Assimilating Non-linear Effects of Customized Large-Scale Climate Predictors on Downscaled Precipitation over the Tropical Andes

    Molina, J. M.; Zaitchik, B. F.

    2016-12-01

    Recent findings considering high CO2 emission scenarios (RCP8.5) suggest that the tropical Andes may experience a massive warming and a significant precipitation increase (decrease) during the wet (dry) seasons by the end of the 21st century. Variations on rainfall-streamflow relationships and seasonal crop yields significantly affect human development in this region and make local communities highly vulnerable to climate change and variability. We developed an expert-informed empirical statistical downscaling (ESD) algorithm to explore and construct robust global climate predictors to perform skillful RCP8.5 projections of in-situ March-May (MAM) precipitation required for impact modeling and adaptation studies. We applied our framework to a topographically-complex region of the Colombian Andes where a number of previous studies have reported El Niño-Southern Oscillation (ENSO) as the main driver of climate variability. Supervised machine learning algorithms were trained with customized and bias-corrected predictors from NCEP reanalysis, and a cross-validation approach was implemented to assess both predictive skill and model selection. We found weak and not significant teleconnections between precipitation and lagged seasonal surface temperatures over El Niño3.4 domain, which suggests that ENSO fails to explain MAM rainfall variability in the study region. In contrast, series of Sea Level Pressure (SLP) over American Samoa -likely associated with the South Pacific Convergence Zone (SPCZ)- explains more than 65% of the precipitation variance. The best prediction skill was obtained with Selected Generalized Additive Models (SGAM) given their ability to capture linear/nonlinear relationships present in the data. While SPCZ-related series exhibited a positive linear effect in the rainfall response, SLP predictors in the north Atlantic and central equatorial Pacific showed nonlinear effects. A multimodel (MIROC, CanESM2 and CCSM) ensemble of ESD projections revealed

  1. Large Scale Density Estimation of Blue and Fin Whales: Utilizing Sparse Array Data to Develop and Implement a New Method for Estimating Blue and Fin Whale Density

    2015-09-30

    titled “Ocean Basin Impact of Ambient Noise on Marine Mammal Detectability, Distribution, and Acoustic Communication ”. Patterns and trends of ocean... mammals in response to potentially negative interactions with human activity requires knowledge of how many animals are present in an area during a...specific time period. Many marine mammal species are relatively hard to sight, making standard visual methods of density estimation difficult and

  2. Allometric scaling of population variance with mean body size is predicted from Taylor's law and density-mass allometry.

    Cohen, Joel E; Xu, Meng; Schuster, William S F

    2012-09-25

    Two widely tested empirical patterns in ecology are combined here to predict how the variation of population density relates to the average body size of organisms. Taylor's law (TL) asserts that the variance of the population density of a set of populations is a power-law function of the mean population density. Density-mass allometry (DMA) asserts that the mean population density of a set of populations is a power-law function of the mean individual body mass. Combined, DMA and TL predict that the variance of the population density is a power-law function of mean individual body mass. We call this relationship "variance-mass allometry" (VMA). We confirmed the theoretically predicted power-law form and the theoretically predicted parameters of VMA, using detailed data on individual oak trees (Quercus spp.) of Black Rock Forest, Cornwall, New York. These results connect the variability of population density to the mean body mass of individuals.

  3. A Linear Electromagnetic Piston Pump

    Hogan, Paul H.

    Advancements in mobile hydraulics for human-scale applications have increased demand for a compact hydraulic power supply. Conventional designs couple a rotating electric motor to a hydraulic pump, which increases the package volume and requires several energy conversions. This thesis investigates the use of a free piston as the moving element in a linear motor to eliminate multiple energy conversions and decrease the overall package volume. A coupled model used a quasi-static magnetic equivalent circuit to calculate the motor inductance and the electromagnetic force acting on the piston. The force was an input to a time domain model to evaluate the mechanical and pressure dynamics. The magnetic circuit model was validated with finite element analysis and an experimental prototype linear motor. The coupled model was optimized using a multi-objective genetic algorithm to explore the parameter space and maximize power density and efficiency. An experimental prototype linear pump coupled pistons to an off-the-shelf linear motor to validate the mechanical and pressure dynamics models. The magnetic circuit force calculation agreed within 3% of finite element analysis, and within 8% of experimental data from the unoptimized prototype linear motor. The optimized motor geometry also had good agreement with FEA; at zero piston displacement, the magnetic circuit calculates optimized motor force within 10% of FEA in less than 1/1000 the computational time. This makes it well suited to genetic optimization algorithms. The mechanical model agrees very well with the experimental piston pump position data when tuned for additional unmodeled mechanical friction. Optimized results suggest that an improvement of 400% of the state of the art power density is attainable with as high as 85% net efficiency. This demonstrates that a linear electromagnetic piston pump has potential to serve as a more compact and efficient supply of fluid power for the human scale.

  4. Resolvability of regional density structure

    Plonka, A.; Fichtner, A.

    2016-12-01

    Lateral density variations are the source of mass transport in the Earth at all scales, acting as drivers of convectivemotion. However, the density structure of the Earth remains largely unknown since classic seismic observables and gravityprovide only weak constraints with strong trade-offs. Current density models are therefore often based on velocity scaling,making strong assumptions on the origin of structural heterogeneities, which may not necessarily be correct. Our goal is to assessif 3D density structure may be resolvable with emerging full-waveform inversion techniques. We have previously quantified the impact of regional-scale crustal density structure on seismic waveforms with the conclusion that reasonably sized density variations within thecrust can leave a strong imprint on both travel times and amplitudes, and, while this can produce significant biases in velocity and Q estimates, the seismic waveform inversion for density may become feasible. In this study we performprincipal component analyses of sensitivity kernels for P velocity, S velocity, and density. This is intended to establish theextent to which these kernels are linearly independent, i.e. the extent to which the different parameters may be constrainedindependently. Since the density imprint we observe is not exclusively linked to travel times and amplitudes of specific phases,we consider waveform differences between complete seismograms. We test the method using a known smooth model of the crust and seismograms with clear Love and Rayleigh waves, showing that - as expected - the first principal kernel maximizes sensitivity to SH and SV velocity structure, respectively, and that the leakage between S velocity, P velocity and density parameter spaces is minimal in the chosen setup. Next, we apply the method to data from 81 events around the Iberian Penninsula, registered in total by 492 stations. The objective is to find a principal kernel which would maximize the sensitivity to density

  5. Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

    Lipparini, Filippo; Scalmani, Giovanni; Frisch, Michael J.; Lagardère, Louis; Stamm, Benjamin; Cancès, Eric; Maday, Yvon; Piquemal, Jean-Philip; Mennucci, Benedetta

    2014-01-01

    We present the general theory and implementation of the Conductor-like Screening Model according to the recently developed ddCOSMO paradigm. The various quantities needed to apply ddCOSMO at different levels of theory, including quantum mechanical descriptions, are discussed in detail, with a particular focus on how to compute the integrals needed to evaluate the ddCOSMO solvation energy and its derivatives. The overall computational cost of a ddCOSMO computation is then analyzed and decomposed in the various steps: the different relative weights of such contributions are then discussed for both ddCOSMO and the fastest available alternative discretization to the COSMO equations. Finally, the scaling of the cost of the various steps with respect to the size of the solute is analyzed and discussed, showing how ddCOSMO opens significantly new possibilities when cheap or hybrid molecular mechanics/quantum mechanics methods are used to describe the solute

  6. Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

    Lipparini, Filippo, E-mail: flippari@uni-mainz.de [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005 Paris (France); Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); Sorbonne Universités, UPMC Univ. Paris 06, Institut du Calcul et de la Simulation, F-75005 Paris (France); Scalmani, Giovanni; Frisch, Michael J. [Gaussian, Inc., 340 Quinnipiac St. Bldg. 40, Wallingford, Connecticut 06492 (United States); Lagardère, Louis [Sorbonne Universités, UPMC Univ. Paris 06, Institut du Calcul et de la Simulation, F-75005 Paris (France); Stamm, Benjamin [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005 Paris (France); CNRS, UMR 7598 and 7616, F-75005 Paris (France); Cancès, Eric [Université Paris-Est, CERMICS, Ecole des Ponts and INRIA, 6 and 8 avenue Blaise Pascal, 77455 Marne-la-Vallée Cedex 2 (France); Maday, Yvon [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005 Paris (France); Institut Universitaire de France, Paris, France and Division of Applied Maths, Brown University, Providence, Rhode Island 02912 (United States); Piquemal, Jean-Philip [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); CNRS, UMR 7598 and 7616, F-75005 Paris (France); Mennucci, Benedetta [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy)

    2014-11-14

    We present the general theory and implementation of the Conductor-like Screening Model according to the recently developed ddCOSMO paradigm. The various quantities needed to apply ddCOSMO at different levels of theory, including quantum mechanical descriptions, are discussed in detail, with a particular focus on how to compute the integrals needed to evaluate the ddCOSMO solvation energy and its derivatives. The overall computational cost of a ddCOSMO computation is then analyzed and decomposed in the various steps: the different relative weights of such contributions are then discussed for both ddCOSMO and the fastest available alternative discretization to the COSMO equations. Finally, the scaling of the cost of the various steps with respect to the size of the solute is analyzed and discussed, showing how ddCOSMO opens significantly new possibilities when cheap or hybrid molecular mechanics/quantum mechanics methods are used to describe the solute.

  7. Linear versus Nonlinear Filtering with Scale-Selective Corrections for Balanced Dynamics in a Simple Atmospheric Model

    Subramanian, Aneesh C.

    2012-11-01

    This paper investigates the role of the linear analysis step of the ensemble Kalman filters (EnKF) in disrupting the balanced dynamics in a simple atmospheric model and compares it to a fully nonlinear particle-based filter (PF). The filters have a very similar forecast step but the analysis step of the PF solves the full Bayesian filtering problem while the EnKF analysis only applies to Gaussian distributions. The EnKF is compared to two flavors of the particle filter with different sampling strategies, the sequential importance resampling filter (SIRF) and the sequential kernel resampling filter (SKRF). The model admits a chaotic vortical mode coupled to a comparatively fast gravity wave mode. It can also be configured either to evolve on a so-called slow manifold, where the fast motion is suppressed, or such that the fast-varying variables are diagnosed from the slow-varying variables as slaved modes. Identical twin experiments show that EnKF and PF capture the variables on the slow manifold well as the dynamics is very stable. PFs, especially the SKRF, capture slaved modes better than the EnKF, implying that a full Bayesian analysis estimates the nonlinear model variables better. The PFs perform significantly better in the fully coupled nonlinear model where fast and slow variables modulate each other. This suggests that the analysis step in the PFs maintains the balance in both variables much better than the EnKF. It is also shown that increasing the ensemble size generally improves the performance of the PFs but has less impact on the EnKF after a sufficient number of members have been used.

  8. Linear versus Nonlinear Filtering with Scale-Selective Corrections for Balanced Dynamics in a Simple Atmospheric Model

    Subramanian, Aneesh C.; Hoteit, Ibrahim; Cornuelle, Bruce; Miller, Arthur J.; Song, Hajoon

    2012-01-01

    This paper investigates the role of the linear analysis step of the ensemble Kalman filters (EnKF) in disrupting the balanced dynamics in a simple atmospheric model and compares it to a fully nonlinear particle-based filter (PF). The filters have a very similar forecast step but the analysis step of the PF solves the full Bayesian filtering problem while the EnKF analysis only applies to Gaussian distributions. The EnKF is compared to two flavors of the particle filter with different sampling strategies, the sequential importance resampling filter (SIRF) and the sequential kernel resampling filter (SKRF). The model admits a chaotic vortical mode coupled to a comparatively fast gravity wave mode. It can also be configured either to evolve on a so-called slow manifold, where the fast motion is suppressed, or such that the fast-varying variables are diagnosed from the slow-varying variables as slaved modes. Identical twin experiments show that EnKF and PF capture the variables on the slow manifold well as the dynamics is very stable. PFs, especially the SKRF, capture slaved modes better than the EnKF, implying that a full Bayesian analysis estimates the nonlinear model variables better. The PFs perform significantly better in the fully coupled nonlinear model where fast and slow variables modulate each other. This suggests that the analysis step in the PFs maintains the balance in both variables much better than the EnKF. It is also shown that increasing the ensemble size generally improves the performance of the PFs but has less impact on the EnKF after a sufficient number of members have been used.

  9. Does removal of mammalian predators significantly affect success of simulated nests in linear habitats? Case study on American mink Mustela vison \\& Predation on simulated duck nests in relation to nest density and habitat type

    PADYŠÁKOVÁ, Eliška

    2007-01-01

    This thesis is made up of two studies dealing with predation of waterfowl nests. in the first study, we determined wheather removal of introduced predator Mustela vison affected nest survival of simulated duck nests in linear habitat. In the second study, we tested two hypothesis: 1)predation depends on density of waterfowl nests, 2)mammals are main predators in forest habitat and birds mainly depredate nests deployed in open land.

  10. Non-linear, non-monotonic effect of nano-scale roughness on particle deposition in absence of an energy barrier: Experiments and modeling

    Jin, Chao; Glawdel, Tomasz; Ren, Carolyn L.; Emelko, Monica B.

    2015-12-01

    Deposition of colloidal- and nano-scale particles on surfaces is critical to numerous natural and engineered environmental, health, and industrial applications ranging from drinking water treatment to semi-conductor manufacturing. Nano-scale surface roughness-induced hydrodynamic impacts on particle deposition were evaluated in the absence of an energy barrier to deposition in a parallel plate system. A non-linear, non-monotonic relationship between deposition surface roughness and particle deposition flux was observed and a critical roughness size associated with minimum deposition flux or “sag effect” was identified. This effect was more significant for nanoparticles (<1 μm) than for colloids and was numerically simulated using a Convective-Diffusion model and experimentally validated. Inclusion of flow field and hydrodynamic retardation effects explained particle deposition profiles better than when only the Derjaguin-Landau-Verwey-Overbeek (DLVO) force was considered. This work provides 1) a first comprehensive framework for describing the hydrodynamic impacts of nano-scale surface roughness on particle deposition by unifying hydrodynamic forces (using the most current approaches for describing flow field profiles and hydrodynamic retardation effects) with appropriately modified expressions for DLVO interaction energies, and gravity forces in one model and 2) a foundation for further describing the impacts of more complicated scales of deposition surface roughness on particle deposition.

  11. Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

    Roch, Loïc M; Baldridge, Kim K

    2018-02-07

    Correction for 'General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory' by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191-26200.

  12. Linear mode conversion of Langmuir/z-mode waves to radiation: Scalings of conversion efficiencies and propagation angles with temperature and magnetic field orientation

    Schleyer, F.; Cairns, Iver H.; Kim, E.-H.

    2013-01-01

    Linear mode conversion (LMC) is the linear transfer of energy from one wave mode to another in an inhomogeneous plasma. It is relevant to laboratory plasmas and multiple solar system radio emissions, such as continuum radiation from planetary magnetospheres and type II and III radio bursts from the solar corona and solar wind. This paper simulates LMC of waves defined by warm, magnetized fluid theory, specifically the conversion of Langmuir/z-mode waves to electromagnetic (EM) radiation. The primary focus is the calculation of the energy and power conversion efficiencies for LMC as functions of the angle of incidence θ of the Langmuir/z-mode wave, temperature β=T e /m e c 2 , adiabatic index γ, and orientation angle φ between the ambient density gradient ∇N 0 and ambient magnetic field B 0 in a warm, unmagnetized plasma. The ratio of these efficiencies is found to agree well as a function of θ, γ, and β with an analytical relation that depends on the group speeds of the Langmuir/z and EM wave modes. The results demonstrate that the energy conversion efficiency ε is strongly dependent on γβ, φ and θ, with ε∝(γβ) 1/2 and θ∝(γβ) 1/2 . The power conversion efficiency ε p , on the other hand, is independent of γβ but does vary significantly with θ and φ. The efficiencies are shown to be maximum for approximately perpendicular density gradients (φ≈90°) and minimal for parallel orientation (φ=0°) and both the energy and power conversion efficiencies peak at the same θ.

  13. Scales

    Scales are a visible peeling or flaking of outer skin layers. These layers are called the stratum ... Scales may be caused by dry skin, certain inflammatory skin conditions, or infections. Examples of disorders that ...

  14. The large-scale structure of the halo of the Andromeda galaxy. I. Global stellar density, morphology and metallicity properties

    Ibata, Rodrigo A.; Martin, Nicolas F. [Observatoire astronomique de Strasbourg, Université de Strasbourg, CNRS, UMR 7550, 11 rue de lUniversité, F-67000 Strasbourg (France); Lewis, Geraint F. [Institute of Astronomy, School of Physics A28, University of Sydney, NSW 2006 (Australia); McConnachie, Alan W. [NRC Herzberg Institute of Astrophysics, 5071 West Saanich Road, Victoria, BC, V9E 2E7 (Canada); Irwin, Michael J. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Ferguson, Annette M. N.; Bernard, Edouard J.; Peñarrubia, Jorge [Institute for Astronomy, University of Edinburgh, Blackford Hill, Edinburgh EH9 3HJ (United Kingdom); Babul, Arif; Navarro, Julio [Department of Physics and Astronomy, University of Victoria, 3800 Finnerty Road, Victoria, British Columbia V8P 5C2 (Canada); Chapman, Scott C. [Department of Physics and Atmospheric Science, Dalhousie University, 6310 Coburg Road, Halifax NS B3H 4R2 (Canada); Collins, Michelle [Max-Planck-Institut für Astronomie, Königstuhl 17, D-69117 Heidelberg (Germany); Fardal, Mark [University of Massachusetts, Department of Astronomy, LGRT 619-E, 710 North Pleasant Street, Amherst, MA 01003-9305 (United States); Mackey, A. D. [RSAA, The Australian National University, Mount Stromlo Observatory, Cotter Road, Weston Creek ACT 2611 (Australia); Rich, R. Michael [Department of Physics and Astronomy, University of California, Los Angeles, PAB, 430 Portola Plaza, Los Angeles, CA 90095-1547 (United States); Tanvir, Nial [Department of Physics and Astronomy, University of Leicester, University Road, Leicester LE1 7RH (United Kingdom); Widrow, Lawrence, E-mail: rodrigo.ibata@astro.unistra.fr [Department of Physics, Engineering Physics, and Astronomy Queen' s University, Kingston, Ontario K7L 3N6 (Canada)

    2014-01-10

    We present an analysis of the large-scale structure of the halo of the Andromeda galaxy, based on the Pan-Andromeda Archeological Survey (PAndAS), currently the most complete map of resolved stellar populations in any galactic halo. Despite the presence of copious substructures, the global halo populations follow closely power-law profiles that become steeper with increasing metallicity. We divide the sample into stream-like populations and a smooth halo component (defined as the population that cannot be resolved into spatially distinct substructures with PAndAS). Fitting a three-dimensional halo model reveals that the most metal-poor populations ([Fe/H]<−1.7) are distributed approximately spherically (slightly prolate with ellipticity c/a = 1.09 ± 0.03), with only a relatively small fraction residing in discernible stream-like structures (f {sub stream} = 42%). The sphericity of the ancient smooth component strongly hints that the dark matter halo is also approximately spherical. More metal-rich populations contain higher fractions of stars in streams, with f {sub stream} becoming as high as 86% for [Fe/H]>−0.6. The space density of the smooth metal-poor component has a global power-law slope of γ = –3.08 ± 0.07, and a non-parametric fit shows that the slope remains nearly constant from 30 kpc to ∼300 kpc. The total stellar mass in the halo at distances beyond 2° is ∼1.1 × 10{sup 10} M {sub ☉}, while that of the smooth component is ∼3 × 10{sup 9} M {sub ☉}. Extrapolating into the inner galaxy, the total stellar mass of the smooth halo is plausibly ∼8 × 10{sup 9} M {sub ☉}. We detect a substantial metallicity gradient, which declines from ([Fe/H]) = –0.7 at R = 30 kpc to ([Fe/H]) = –1.5 at R = 150 kpc for the full sample, with the smooth halo being ∼0.2 dex more metal poor than the full sample at each radius. While qualitatively in line with expectations from cosmological simulations, these observations are of great importance as

  15. Impact of measurement approach on the quality of gamma scanning density profile in a tray type lab-scale column

    Shahabinejad, H.; Feghhi, S.A.H.; Khorsandi, M.

    2014-01-01

    This article presents a study for investigating impact of the measurement approach on the quality of gamma scanning density profile in tray type columns using experimental and computational evaluations. Experimental density profiles from the total and the photopeak count measurements, as two approaches in gamma ray column scanning technique, has been compared with the computational density profile from Monte Carlo simulation results. We used a laboratory distillation column of 51 cm diameter as an illustrative example for this investigation. 137 Cs was used as a gamma ray source with the activity of 296 MBq (8 mCi), with a NaI(Tl) detector. MCNP4C Monte Carlo code has been used for simulations. The quality of the density profile in the photopeak count approach is relatively within 155–204% better than that of the total count approach for experimental results. The same comparison for simulation results leads to a relative difference within 100–135% for the density profile. - Highlights: • The quality of density profile in gamma scanning technique has been studied. • Quality of density profile depends on the measurement approach. • A laboratory distillation column has been used as an illustrative example. • MCNP4C Monte Carlo code has been used for simulations

  16. Baryon acoustic signature in the clustering of density maxima

    Desjacques, Vincent

    2008-01-01

    We reexamine the two-point correlation of density maxima in Gaussian initial conditions. Spatial derivatives of the linear density correlation, which were ignored in the calculation of Bardeen et al.[Astrophys. J. 304, 15 (1986)], are included in our analysis. These functions exhibit large oscillations around the sound horizon scale for generic cold dark matter (CDM) power spectra. We derive the exact leading-order expression for the correlation of density peaks and demonstrate the contribution of those spatial derivatives. In particular, we show that these functions can modify significantly the baryon acoustic signature of density maxima relative to that of the linear density field. The effect depends upon the exact value of the peak height, the filter shape and size, and the small-scale behavior of the transfer function. In the ΛCDM cosmology, for maxima identified in the density field smoothed at mass scale M≅10 12 -10 14 M · /h and with linear threshold height ν=1.673/σ(M), the contrast of the baryon acoustic oscillations (BAO) can be a few tens of percent larger than in the linear matter correlation. Overall, the BAO is amplified for ν > or approx. 1 and damped for ν < or approx. l 1. Density maxima thus behave quite differently than linearly biased tracers of the density field, whose acoustic signature is a simple scaled version of the linear baryon acoustic oscillation. We also calculate the mean streaming of peak pairs in the quasilinear regime. We show that the leading-order 2-point correlation and pairwise velocity of density peaks are consistent with a nonlinear, local biasing relation involving gradients of the density field. Biasing will be an important issue in ascertaining how much of the enhancement of the BAO in the primeval correlation of density maxima propagates into the late-time clustering of galaxies.

  17. Collision geometry scaling of Au+Au pseudorapidity density from √(sNN )=19.6 to 200 GeV

    Back, B. B.; Baker, M. D.; Ballintijn, M.; Barton, D. S.; Betts, R. R.; Bickley, A. A.; Bindel, R.; Budzanowski, A.; Busza, W.; Carroll, A.; Decowski, M. P.; García, E.; George, N.; Gulbrandsen, K.; Gushue, S.; Halliwell, C.; Hamblen, J.; Heintzelman, G. A.; Henderson, C.; Hofman, D. J.; Hollis, R. S.; Hołyński, R.; Holzman, B.; Iordanova, A.; Johnson, E.; Kane, J. L.; Katzy, J.; Khan, N.; Kucewicz, W.; Kulinich, P.; Kuo, C. M.; Lin, W. T.; Manly, S.; McLeod, D.; Mignerey, A. C.; Nouicer, R.; Olszewski, A.; Pak, R.; Park, I. C.; Pernegger, H.; Reed, C.; Remsberg, L. P.; Reuter, M.; Roland, C.; Roland, G.; Rosenberg, L.; Sagerer, J.; Sarin, P.; Sawicki, P.; Skulski, W.; Steinberg, P.; Stephans, G. S.; Sukhanov, A.; Tonjes, M. B.; Tang, J.-L.; Trzupek, A.; Vale, C.; van Nieuwenhuizen, G. J.; Verdier, R.; Wolfs, F. L.; Wosiek, B.; Woźniak, K.; Wuosmaa, A. H.; Wysłouch, B.

    2004-08-01

    The centrality dependence of the midrapidity charged particle multiplicity in Au+Au heavy-ion collisions at √(sNN )=19.6 and 200 GeV is presented. Within a simple model, the fraction of hard (scaling with number of binary collisions) to soft (scaling with number of participant pairs) interactions is consistent with a value of x=0.13±0.01 (stat) ±0.05 (syst) at both energies. The experimental results at both energies, scaled by inelastic p ( p¯ ) +p collision data, agree within systematic errors. The ratio of the data was found not to depend on centrality over the studied range and yields a simple linear scale factor of R200/19.6 =2.03±0.02 (stat) ±0.05 (syst) .

  18. A new class of scale free solutions to linear ordinary differential equations and the universality of the golden mean (Radical radicand 5 -1)/2=0.618033...

    Datta, D P

    2003-01-01

    A new class of finitely differentiable scale free solutions to the simplest class of ordinary differential equations is presented. Consequently, the real number set gets replaced by an extended physical set, each element of which is endowed with an equivalence class of infinitesimally separated neighbours in the form of random fluctuations. We show how a sense of time and evolution is intrinsically defined by the infinite continued fraction of the golden mean irrational number (Radical radicand 5 -1)/2, which plays a key role in this extended SL(2,R) formalism of calculus analogous to El Naschie's theory of E sup ( supinfinity sup ) spacetime manifold. Time may thereby undergo random inversions generating well defined random scales, thus allowing a dynamical system to evolve self similarly over the set of multiple scales. The late time stochastic fluctuations of a dynamical system enjoys the generic 1/f spectrum. A universal form of the related probability density is also derived. We prove that the golden mea...

  19. A new class of scale free solutions to linear ordinary differential equations and the universality of the golden mean (Radical radicand 5 -1)/2=0.618033.

    Datta, Dhurjati Prasad

    2003-01-01

    A new class of finitely differentiable scale free solutions to the simplest class of ordinary differential equations is presented. Consequently, the real number set gets replaced by an extended physical set, each element of which is endowed with an equivalence class of infinitesimally separated neighbours in the form of random fluctuations. We show how a sense of time and evolution is intrinsically defined by the infinite continued fraction of the golden mean irrational number (Radical radicand 5 -1)/2, which plays a key role in this extended SL(2,R) formalism of calculus analogous to El Naschie's theory of E (∞) spacetime manifold. Time may thereby undergo random inversions generating well defined random scales, thus allowing a dynamical system to evolve self similarly over the set of multiple scales. The late time stochastic fluctuations of a dynamical system enjoys the generic 1/f spectrum. A universal form of the related probability density is also derived. We prove that the golden mean number is intrinsically random, letting all measurements in the physical universe fundamentally uncertain. The present analysis offers an explanation of the universal occurrence of the golden mean in diverse natural and biological processes as well as the mass spectrum of high energy particle physics

  20. Comparison of height-diameter models based on geographically weighted regressions and linear mixed modelling applied to large scale forest inventory data

    Quirós Segovia, M.; Condés Ruiz, S.; Drápela, K.

    2016-07-01

    Aim of the study: The main objective of this study was to test Geographically Weighted Regression (GWR) for developing height-diameter curves for forests on a large scale and to compare it with Linear Mixed Models (LMM). Area of study: Monospecific stands of Pinus halepensis Mill. located in the region of Murcia (Southeast Spain). Materials and Methods: The dataset consisted of 230 sample plots (2582 trees) from the Third Spanish National Forest Inventory (SNFI) randomly split into training data (152 plots) and validation data (78 plots). Two different methodologies were used for modelling local (Petterson) and generalized height-diameter relationships (Cañadas I): GWR, with different bandwidths, and linear mixed models. Finally, the quality of the estimated models was compared throughout statistical analysis. Main results: In general, both LMM and GWR provide better prediction capability when applied to a generalized height-diameter function than when applied to a local one, with R2 values increasing from around 0.6 to 0.7 in the model validation. Bias and RMSE were also lower for the generalized function. However, error analysis showed that there were no large differences between these two methodologies, evidencing that GWR provides results which are as good as the more frequently used LMM methodology, at least when no additional measurements are available for calibrating. Research highlights: GWR is a type of spatial analysis for exploring spatially heterogeneous processes. GWR can model spatial variation in tree height-diameter relationship and its regression quality is comparable to LMM. The advantage of GWR over LMM is the possibility to determine the spatial location of every parameter without additional measurements. Abbreviations: GWR (Geographically Weighted Regression); LMM (Linear Mixed Model); SNFI (Spanish National Forest Inventory). (Author)

  1. Spectrum of hydrodynamic volumes and sizes of macromolecules of linear polyelectrolytes versus their charge density in salt-free aqueous solutions.

    Pavlov, Georges M; Dommes, Olga A; Okatova, Olga V; Gavrilova, Irina I; Panarin, Evgenii F

    2018-04-18

    Molecular characteristics of statistical copolymers based on hydrophilic poly(N-methyl-N-vinylacetamide) have been monitored throughout the entire possible range of charge density from 1.5 to 39 mol%. Different trends in the dependence of intrinsic viscosity on the average charge density of polymer chains at minimal ionic strength were revealed. A new parameter, lqq/Abare, describing this behavior was proposed (lqq is the average distance between the neighboring charges along the chain, and Abare is the statistical segment length of a non-charged homologue). For polyelectrolyte chains, this parameter allows the regions of charge density values where electrostatic long-range or short-range interactions dominate to be indicated. Two homologous series of copolymers were characterized by methods of molecular hydrodynamics under conditions of suppressed charge effects. Intrinsic viscosity in salt-free solutions characterizing an individual macromolecule was estimated by a method proposed earlier [Pavlov et al., Russ. J. Appl. Chem., 2006, 79, 1407-1412].

  2. Response of temperature and density profiles to heat deposition profile and its impact on global scaling in LHD

    Yamada, H.; Murakami, S.; Yamazaki, K.

    2002-01-01

    Energy confinement and heat transport of net current-free NBI-heated plasmas in the Large Helical Device (LHD) are discussed with an emphasis on density dependence. Although the apparent density dependence of the energy confinement time has been demonstrated in a wide parameter range in LHD, the loss of this dependence has been observed in the high density regime under the specific condition. Broad heat deposition due to off-axis alignment and shallow penetration of neutral beams degrades the global energy confinement while the local heat transport maintains a clear temperature dependence lying between Bohm and gyro-Bohm characteristics. The central heat deposition inclines towards an intrinsic density dependence like τ E ∝(n-bar e /P) 0.6 from the saturated state. The broadening of the temperature profile due to the broad heat deposition profile contrasts with the invariant property which has observed widely as profile consistency and stiffness in tokamak experiments. (author)

  3. Response of temperature and density profiles to heat deposition profile and its impact on global scaling in LHD

    Yamada, H.; Murakami, S.; Yamazaki, K.

    2003-01-01

    Energy confinement and heat transport of net current-free NBI-heated plasmas in the Large Helical Device (LHD) are discussed with an emphasis on density dependence. Although the apparent density dependence of the energy confinement time has been demonstrated in a wide parameter range in LHD, the loss of this dependence has been observed in the high density regime under the specific condition. Broad heat deposition due to off-axis alignment and shallow penetration of neutral beams degrades the global energy confinement while the local heat transport maintains a clear temperature dependence lying between Bohm and gyro-Bohm characteristics. The central heat deposition inclines towards an intrinsic density dependence like τ E ∝(n-bars e /P) 0.6 from the saturated state. The broadening of the temperature profile due to the broad heat deposition profile contrasts with the invariant property which has observed widely as profile consistency and stiffness in tokamak experiments. (author)

  4. Nanofluidic crystal: a facile, high-efficiency and high-power-density scaling up scheme for energy harvesting based on nanofluidic reverse electrodialysis

    Ouyang Wei; Wang Wei; Zhang Haixia; Wu Wengang; Li Zhihong

    2013-01-01

    The great advances in nanotechnology call for advances in miniaturized power sources for micro/nano-scale systems. Nanofluidic channels have received great attention as promising high-power-density substitutes for ion exchange membranes for use in energy harvesting from ambient ionic concentration gradient, namely reverse electrodialysis. This paper proposes the nanofluidic crystal (NFC), of packed nanoparticles in micro-meter-sized confined space, as a facile, high-efficiency and high-power-density scaling-up scheme for energy harvesting by nanofluidic reverse electrodialysis (NRED). Obtained from the self-assembly of nanoparticles in a micropore, the NFC forms an ion-selective network with enormous nanochannels due to electrical double-layer overlap in the nanoparticle interstices. As a proof-of-concept demonstration, a maximum efficiency of 42.3 ± 1.84%, a maximum power density of 2.82 ± 0.22 W m −2 , and a maximum output power of 1.17 ± 0.09 nW/unit (nearly three orders of magnitude of amplification compared to other NREDs) were achieved in our prototype cell, which was prepared within 30 min. The current NFC-based prototype cell can be parallelized and cascaded to achieve the desired output power and open circuit voltage. This NFC-based scaling-up scheme for energy harvesting based on NRED is promising for the building of self-powered micro/nano-scale systems. (paper)

  5. Tetragonal fcc-Fe induced by κ -carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory

    Liebscher, Christian H.; Yao, Mengji; Dey, Poulumi; Lipińska-Chwalek, Marta; Berkels, Benjamin; Gault, Baptiste; Hickel, Tilmann; Herbig, Michael; Mayer, Joachim; Neugebauer, Jörg; Raabe, Dierk; Dehm, Gerhard; Scheu, Christina

    2018-02-01

    Correlative scanning transmission electron microscopy, atom probe tomography, and density functional theory calculations resolve the correlation between elastic strain fields and local impurity concentrations on the atomic scale. The correlative approach is applied to coherent interfaces in a κ -carbide strengthened low-density steel and establishes a tetragonal distortion of fcc-Fe. An interfacial roughness of ˜1 nm and a localized carbon concentration gradient extending over ˜2 -3 nm is revealed, which originates from the mechano-chemical coupling between local strain and composition.

  6. Photogeologic study of small-scale linear features near a potential nuclear-waste repository site at Yucca Mountain, southern Nye County, Nevada

    Throckmorton, C.K.

    1987-01-01

    Linear features were mapped from 1:2400-scale aerial photographs of the northern half of the potential underground nuclear-waste repository site at Yucca Mountain by means of a Kern PG 2 stereoplotter. These features were thought to be the expression of fractures at the ground surface (fracture traces), and were mapped in the caprock, upper lithophysal, undifferentiated lower lithophysal and hackly units of the Tiva Canyon Member of the Miocene Paintbrush Tuff. To determine if the linear features corresponded to fracture traces observed in the field, stations (areas) were selected on the map where the traces were both abundant and located solely within one unit. These areas were visited in the field, where fracture-trace bearings and fracture-trace lengths were recorded. Additional data on fracture-trace length and fracture abundance, obtained from ground-based studies of cleared pavements located within the study area were used to help evaluate data collected for this study. 16 refs., 4 figs., 2 tabs

  7. Estimating large carnivore populations at global scale based on spatial predictions of density and distribution – Application to the jaguar (Panthera onca)

    Robinson, Hugh S.; Abarca, Maria; Zeller, Katherine A.; Velasquez, Grisel; Paemelaere, Evi A. D.; Goldberg, Joshua F.; Payan, Esteban; Hoogesteijn, Rafael; Boede, Ernesto O.; Schmidt, Krzysztof; Lampo, Margarita; Viloria, Ángel L.; Carreño, Rafael; Robinson, Nathaniel; Lukacs, Paul M.; Nowak, J. Joshua; Salom-Pérez, Roberto; Castañeda, Franklin; Boron, Valeria; Quigley, Howard

    2018-01-01

    Broad scale population estimates of declining species are desired for conservation efforts. However, for many secretive species including large carnivores, such estimates are often difficult. Based on published density estimates obtained through camera trapping, presence/absence data, and globally available predictive variables derived from satellite imagery, we modelled density and occurrence of a large carnivore, the jaguar, across the species’ entire range. We then combined these models in a hierarchical framework to estimate the total population. Our models indicate that potential jaguar density is best predicted by measures of primary productivity, with the highest densities in the most productive tropical habitats and a clear declining gradient with distance from the equator. Jaguar distribution, in contrast, is determined by the combined effects of human impacts and environmental factors: probability of jaguar occurrence increased with forest cover, mean temperature, and annual precipitation and declined with increases in human foot print index and human density. Probability of occurrence was also significantly higher for protected areas than outside of them. We estimated the world’s jaguar population at 173,000 (95% CI: 138,000–208,000) individuals, mostly concentrated in the Amazon Basin; elsewhere, populations tend to be small and fragmented. The high number of jaguars results from the large total area still occupied (almost 9 million km2) and low human densities (conservation actions. PMID:29579129

  8. Preliminary Development of a Free Piston Expander–Linear Generator for Small-Scale Organic Rankine Cycle (ORC Waste Heat Recovery System

    Gaosheng Li

    2016-04-01

    Full Text Available A novel free piston expander-linear generator (FPE-LG integrated unit was proposed to recover waste heat efficiently from vehicle engine. This integrated unit can be used in a small-scale Organic Rankine Cycle (ORC system and can directly convert the thermodynamic energy of working fluid into electric energy. The conceptual design of the free piston expander (FPE was introduced and discussed. A cam plate and the corresponding valve train were used to control the inlet and outlet valve timing of the FPE. The working principle of the FPE-LG was proven to be feasible using an air test rig. The indicated efficiency of the FPE was obtained from the p–V indicator diagram. The dynamic characteristics of the in-cylinder flow field during the intake and exhaust processes of the FPE were analyzed based on Fluent software and 3D numerical simulation models using a computation fluid dynamics method. Results show that the indicated efficiency of the FPE can reach 66.2% and the maximal electric power output of the FPE-LG can reach 22.7 W when the working frequency is 3 Hz and intake pressure is 0.2 MPa. Two large-scale vortices are formed during the intake process because of the non-uniform distribution of velocity and pressure. The vortex flow will convert pressure energy and kinetic energy into thermodynamic energy for the working fluid, which weakens the power capacity of the working fluid.

  9. Suitable habitats for endangered frugivorous mammals: small-scale comparison, regeneration forest and chimpanzee density in Kibale National Park, Uganda.

    Sarah Bortolamiol

    Full Text Available Landscape patterns and chimpanzee (Pan troglodytes schweinfurthii densities in Kibale National Park show important variation among communities that are geographically close to one another (from 1.5 to 5.1 chimpanzees/km2. Anthropogenic activities inside the park (past logging activities, current encroachment and outside its limits (food and cash crops may impact the amount and distribution of food resources for chimpanzees (frugivorous species and their spatial distribution within the park. Spatial and temporal patterns of fruit availability were recorded over 18 months at Sebitoli (a site of intermediate chimpanzee density and higher anthropic pressure with the aim of understanding the factors explaining chimpanzee density there, in comparison to results from two other sites, also in Kibale: Kanyawara (low chimpanzee density and Ngogo (high density, and furthest from Sebitoli. Because of the post-logging regenerating status of the forest in Sebitoli and Kanyawara, smaller basal area (BA of fruiting trees most widely consumed by the chimpanzees in Kanyawara and Sebitoli was expected compared to Ngogo (not logged commercially. Due to the distance between sites, spatial and temporal fruit abundance in Sebitoli was expected to be more similar to Kanyawara than to Ngogo. While species functional classes consumed by Sebitoli chimpanzees (foods eaten during periods of high or low fruit abundance differ from the two other sites, Sebitoli is very similar to Kanyawara in terms of land-cover and consumed species. Among feeding trees, Ficus species are particularly important resources for chimpanzees at Sebitoli, where their basal area is higher than at Kanywara or Ngogo. Ficus species provided a relatively consistent supply of food for chimpanzees throughout the year, and we suggest that this could help to explain the unusually high density of chimpanzees in such a disturbed site.

  10. Normal co-ordinate analysis, molecular structural, non-linear optical, second order perturbation studies of Tizanidine by density functional theory.

    Sheela, N R; Muthu, S; Sampathkrishnan, S; Al-Saadi, Abdulaziz A

    2015-03-15

    The spectroscopic techniques and semi-empirical molecular calculations have been utilized to analyze the drug Tizanidine (5CDIBTA). The solid phase Fourier Transform Infrared (FTIR) and Fourier Transform Raman (FTR) spectral analysis of 5CDIBTA is carried out along with density functional theory (DFT) calculations (B3LYP) with the 6-311++G(d,p) basis set. Detailed interpretation of the vibrational spectra of the compound has been made on the basis of the calculated potential energy distribution (PED). The individual atomic charges by NPA using B3LYP method is studied. A study on the Mulliken atomic charges, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and the first hyperpolarizability (α) values of the investigated molecule were also computed. Copyright © 2014 Elsevier B.V. All rights reserved.

  11. The impact of movements and animal density on continental scale cattle disease outbreaks in the United States.

    Michael G Buhnerkempe

    Full Text Available Globalization has increased the potential for the introduction and spread of novel pathogens over large spatial scales necessitating continental-scale disease models to guide emergency preparedness. Livestock disease spread models, such as those for the 2001 foot-and-mouth disease (FMD epidemic in the United Kingdom, represent some of the best case studies of large-scale disease spread. However, generalization of these models to explore disease outcomes in other systems, such as the United States's cattle industry, has been hampered by differences in system size and complexity and the absence of suitable livestock movement data. Here, a unique database of US cattle shipments allows estimation of synthetic movement networks that inform a near-continental scale disease model of a potential FMD-like (i.e., rapidly spreading epidemic in US cattle. The largest epidemics may affect over one-third of the US and 120,000 cattle premises, but cattle movement restrictions from infected counties, as opposed to national movement moratoriums, are found to effectively contain outbreaks. Slow detection or weak compliance may necessitate more severe state-level bans for similar control. Such results highlight the role of large-scale disease models in emergency preparedness, particularly for systems lacking comprehensive movement and outbreak data, and the need to rapidly implement multi-scale contingency plans during a potential US outbreak.

  12. The relationship between small-scale and large-scale ionospheric electron density irregularities generated by powerful HF electromagnetic waves at high latitudes

    E. D. Tereshchenko

    2006-11-01

    Full Text Available Satellite radio beacons were used in June 2001 to probe the ionosphere modified by a radio beam produced by the EISCAT high-power, high-frequency (HF transmitter located near Tromsø (Norway. Amplitude scintillations and variations of the phase of 150- and 400-MHz signals from Russian navigational satellites passing over the modified region were observed at three receiver sites. In several papers it has been stressed that in the polar ionosphere the thermal self-focusing on striations during ionospheric modification is the main mechanism resulting in the formation of large-scale (hundreds of meters to kilometers nonlinear structures aligned along the geomagnetic field (magnetic zenith effect. It has also been claimed that the maximum effects caused by small-scale (tens of meters irregularities detected in satellite signals are also observed in the direction parallel to the magnetic field. Contrary to those studies, the present paper shows that the maximum in amplitude scintillations does not correspond strictly to the magnetic zenith direction because high latitude drifts typically cause a considerable anisotropy of small-scale irregularities in a plane perpendicular to the geomagnetic field resulting in a deviation of the amplitude-scintillation peak relative to the minimum angle between the line-of-sight to the satellite and direction of the geomagnetic field lines. The variance of the logarithmic relative amplitude fluctuations is considered here, which is a useful quantity in such studies. The experimental values of the variance are compared with model calculations and good agreement has been found. It is also shown from the experimental data that in most of the satellite passes a variance maximum occurs at a minimum in the phase fluctuations indicating that the artificial excitation of large-scale irregularities is minimum when the excitation of small-scale irregularities is maximum.

  13. Linear algebra

    Shilov, Georgi E

    1977-01-01

    Covers determinants, linear spaces, systems of linear equations, linear functions of a vector argument, coordinate transformations, the canonical form of the matrix of a linear operator, bilinear and quadratic forms, Euclidean spaces, unitary spaces, quadratic forms in Euclidean and unitary spaces, finite-dimensional space. Problems with hints and answers.

  14. A simple scaling law for the equation of state and the radial distribution functions calculated by density-functional theory molecular dynamics

    Danel, J.-F.; Kazandjian, L.

    2018-06-01

    It is shown that the equation of state (EOS) and the radial distribution functions obtained by density-functional theory molecular dynamics (DFT-MD) obey a simple scaling law. At given temperature, the thermodynamic properties and the radial distribution functions given by a DFT-MD simulation remain unchanged if the mole fractions of nuclei of given charge and the average volume per atom remain unchanged. A practical interest of this scaling law is to obtain an EOS table for a fluid from that already obtained for another fluid if it has the right characteristics. Another practical interest of this result is that an asymmetric mixture made up of light and heavy atoms requiring very different time steps can be replaced by a mixture of atoms of equal mass, which facilitates the exploration of the configuration space in a DFT-MD simulation. The scaling law is illustrated by numerical results.

  15. Detecting Large-Scale Brain Networks Using EEG: Impact of Electrode Density, Head Modeling and Source Localization

    Liu, Quanying; Ganzetti, Marco; Wenderoth, Nicole; Mantini, Dante

    2018-01-01

    Resting state networks (RSNs) in the human brain were recently detected using high-density electroencephalography (hdEEG). This was done by using an advanced analysis workflow to estimate neural signals in the cortex and to assess functional connectivity (FC) between distant cortical regions. FC analyses were conducted either using temporal (tICA) or spatial independent component analysis (sICA). Notably, EEG-RSNs obtained with sICA were very similar to RSNs retrieved with sICA from functional magnetic resonance imaging data. It still remains to be clarified, however, what technological aspects of hdEEG acquisition and analysis primarily influence this correspondence. Here we examined to what extent the detection of EEG-RSN maps by sICA depends on the electrode density, the accuracy of the head model, and the source localization algorithm employed. Our analyses revealed that the collection of EEG data using a high-density montage is crucial for RSN detection by sICA, but also the use of appropriate methods for head modeling and source localization have a substantial effect on RSN reconstruction. Overall, our results confirm the potential of hdEEG for mapping the functional architecture of the human brain, and highlight at the same time the interplay between acquisition technology and innovative solutions in data analysis. PMID:29551969

  16. Bond length and electric current oscillation of long linear carbon chains: Density functional theory, MpB model, and quantum spin transport studies

    Oeiras, R. Y.; Silva, E. Z. da

    2014-01-01

    Carbon linear atomic chains attached to graphene have experimentally been produced. Motivated by these results, we study the nature of the carbon bonds in these nanowires and how it affects their electrical properties. In the present study we investigate chains with different numbers of atoms and we observe that nanowires with odd number of atoms present a distinct behavior than the ones with even numbers. Using graphene nanoribbons as leads, we identify differences in the quantum transport of the chains with the consequence that even and odd numbered chains have low and high electrical conduction, respectively. We also noted a dependence of current with the wire size. We study this unexpected behavior using a combination of first principles calculations and simple models based on chemical bond theory. From our studies, the electrons of carbon nanowires present a quasi-free electron behavior and this explains qualitatively the high electrical conduction and the bond lengths with unexpected values for the case of odd nanowires. Our study also allows the understanding of the electric conduction dependence with the number of atoms and their parity in the chain. In the case of odd number chains a proposed π-bond (MpB) model describes unsaturated carbons that introduce a mobile π-bond that changes dramatically the structure and transport properties of these wires. Our results indicate that the nature of bonds plays the main role in the oscillation of quantum electrical conduction for chains with even and odd number of atoms and also that nanowires bonded to graphene nanoribbons behave as a quasi-free electron system, suggesting that this behavior is general and it could also remain if the chains are bonded to other materials

  17. Linear collider: a preview

    Wiedemann, H.

    1981-11-01

    Since no linear colliders have been built yet it is difficult to know at what energy the linear cost scaling of linear colliders drops below the quadratic scaling of storage rings. There is, however, no doubt that a linear collider facility for a center of mass energy above say 500 GeV is significantly cheaper than an equivalent storage ring. In order to make the linear collider principle feasible at very high energies a number of problems have to be solved. There are two kinds of problems: one which is related to the feasibility of the principle and the other kind of problems is associated with minimizing the cost of constructing and operating such a facility. This lecture series describes the problems and possible solutions. Since the real test of a principle requires the construction of a prototype I will in the last chapter describe the SLC project at the Stanford Linear Accelerator Center.

  18. Linear collider: a preview

    Wiedemann, H.

    1981-11-01

    Since no linear colliders have been built yet it is difficult to know at what energy the linear cost scaling of linear colliders drops below the quadratic scaling of storage rings. There is, however, no doubt that a linear collider facility for a center of mass energy above say 500 GeV is significantly cheaper than an equivalent storage ring. In order to make the linear collider principle feasible at very high energies a number of problems have to be solved. There are two kinds of problems: one which is related to the feasibility of the principle and the other kind of problems is associated with minimizing the cost of constructing and operating such a facility. This lecture series describes the problems and possible solutions. Since the real test of a principle requires the construction of a prototype I will in the last chapter describe the SLC project at the Stanford Linear Accelerator Center

  19. [Comparison of film-screen combinations with contrast detail diagram and interactive image analysis. 2: Linear assessment of grey scale ranges with interactive image analysis].

    Stamm, G; Eichbaum, G; Hagemann, G

    1997-09-01

    The following three screen-film combinations were compared: a) a combination of anticrossover film and UV-light emitting screens, b) a combination of blue-light emitting screens and film, and c) a conventional green fluorescing screen-film combination. Radiographs of a specially designed plexiglass phantom (0.2 x 0.2 x 0.12 m3) with bar patterns of lead and plaster and of air, respectively were obtained using the following parameters: 12 pulse generator, 0.6 mm focus size, 4.7 mm aluminum pre-filter, a grid with 40 lines/cm (12:1) and a focus-detector distance of 1.15 m. Image analysis was performed using an IBAS system and a Zeiss Kontron computer. Display conditions were the following: display distance 0.12 m, a vario film objective 35/70 (Zeiss), a video camera tube with a PbO photocathode, 625 lines (Siemens Heimann), an IBAS image matrix of 512 x 512 pixels with a resolution of 7 lines/mm, the projected matrix area was 5000 microns2. Grey scale ranges were measured on a line perpendicular to the grouped bar patterns. The difference between the maximum and minimum density value served as signal. The spatial resolution of the detector system was measured when the signal value was three times higher than the standard deviation of the means of multiple density measurements. The results showed considerable advantages of the two new screen-film combinations as compared to the conventional screen-film combination. The result was contradictory to the findings with pure visual assessment of thresholds (part I) that had found no differences. The authors concluded that (automatic) interactive image analysis algorithms serve as an objective measure and are specifically advantageous when small differences in image quality are to be evaluated.

  20. STRAIGHTENING THE DENSITY-DISPLACEMENT RELATION WITH A LOGARITHMIC TRANSFORM

    Falck, Bridget L.; Neyrinck, Mark C.; Aragon-Calvo, Miguel A.; Lavaux, Guilhem; Szalay, Alexander S.

    2012-01-01

    We investigate the use of a logarithmic density variable in estimating the Lagrangian displacement field motivated by the success of a logarithmic transformation in restoring information to the matter power spectrum. The logarithmic relation is an extension of the linear relation, motivated by the continuity equation, in which the density field is assumed to be proportional to the divergence of the displacement field; we compare the linear and logarithmic relations by measuring both of these fields directly in a cosmological N-body simulation. The relative success of the logarithmic and linear relations depends on the scale at which the density field is smoothed. Thus we explore several ways of measuring the density field, including Cloud-In-Cell smoothing, adaptive smoothing, and the (scale-independent) Delaunay tessellation, and we use both a Fourier-space and a geometrical tessellation approach to measuring the divergence. We find that the relation between the divergence of the displacement field and the density is significantly tighter and straighter with a logarithmic density variable, especially at low redshifts and for very small (∼2 h –1 Mpc) smoothing scales. We find that the grid-based methods are more reliable than the tessellation-based method of calculating both the density and the divergence fields, though in both cases the logarithmic relation works better in the appropriate regime, which corresponds to nonlinear scales for the grid-based methods and low densities for the tessellation-based method.

  1. Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

    Salek, Pawel; Helgaker, Trygve; Saue, Trond

    2005-01-01

    We report the implementation and application of linear response density-functional theory (DFT) based on the 4-component relativistic Dirac-Coulomb Hamiltonian. The theory is cast in the language of second quantization and is based on the quasienergy formalism (Floquet theory), replacing the initial state dependence of the Runge-Gross theorem by periodic boundary conditions. Contradictions in causality and symmetry of the time arguments are thereby avoided and the exchange-correlation potential and kernel can be expressed as functional derivatives of the quasienergy. We critically review the derivation of the quasienergy analogues of the Hohenberg-Kohn theorem and the Kohn-Sham formalism and discuss the nature of the quasienergy exchange-correlation functional. Structure is imposed on the response equations in terms of Hermiticity and time-reversal symmetry. It is observed that functionals of spin and current densities, corresponding to time-antisymmetric operators, contribute to frequency-dependent and not static electric properties. Physically, this follows from the fact that only a time-dependent electric field creates a magnetic field. It is furthermore observed that hybrid functionals enhance spin polarization since only exact exchange contributes to anti-Hermitian trial vectors. We apply 4-component relativistic linear response DFT to the calculation of the frequency-dependent polarizability of the isoelectronic series Hg, AuH and PtH 2 . Unlike for the molecules, the effect of electron correlation on the polarizability of the mercury atom is very large, about 25%. We observe a remarkable performance of the local-density approximation (LDA) functional in reproducing the experimental frequency-dependent polarizability of this atom, clearly superior to that of the BLYP and B3LYP functionals. This allows us to extract Cauchy moments (S(-4) = 382.82 and S(-6) = 6090.89 a.u.) that we believe are superior to experiment since we go to higher order in the Cauchy

  2. Design of a quasi-flat linear permanent magnet generator for pico-scale wave energy converter in south coast of Yogyakarta, Indonesia

    Azhari, Budi; Prawinnetou, Wassy; Hutama, Dewangga Adhyaksa

    2017-03-01

    Indonesia has several potential ocean energies to utilize. One of them is tidal wave energy, which the potential is about 49 GW. To convert the tidal wave energy to electricity, linear permanent magnet generator (LPMG) is considered as the best appliance. In this paper, a pico-scale tidal wave power converter was designed using quasi-flat LPMG. The generator was meant to be applied in southern coast of Yogyakarta, Indonesia and was expected to generate 1 kW output. First, a quasi-flat LPMG was designed based on the expected output power and the wave characteristic at the placement site. The design was then simulated using finite element software of FEMM. Finally, the output values were calculated and the output characteristics were analyzed. The results showed that the designed power plant was able to produce output power of 725.78 Wp for each phase, with electrical efficiency of 64.5%. The output characteristics of the LPMG: output power would increase as the average wave height or wave period increases. Besides, the efficiency would increase if the external load resistance increases. Meanwhile the output power of the generator would be maximum at load resistance equals 11 Ω.

  3. Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.

    Borbulevych, Oleg Y; Plumley, Joshua A; Martin, Roger I; Merz, Kenneth M; Westerhoff, Lance M

    2014-05-01

    Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereochemical restraint file (CIF) requires a priori understanding of the ligand geometry within the active site, and creation of the CIF is often an error-prone process owing to the great variety of potential ligand chemistry and structure. Stereochemical restraints have been replaced with more robust functionals through the integration of the linear-scaling, semiempirical quantum-mechanics (SE-QM) program DivCon with the PHENIX X-ray refinement engine. The PHENIX/DivCon package has been thoroughly validated on a population of 50 protein-ligand Protein Data Bank (PDB) structures with a range of resolutions and chemistry. The PDB structures used for the validation were originally refined utilizing various refinement packages and were published within the past five years. PHENIX/DivCon does not utilize CIF(s), link restraints and other parameters for refinement and hence it does not make as many a priori assumptions about the model. Across the entire population, the method results in reasonable ligand geometries and low ligand strains, even when the original refinement exhibited difficulties, indicating that PHENIX/DivCon is applicable to both single-structure and high-throughput crystallography.

  4. Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package

    Borbulevych, Oleg Y.; Plumley, Joshua A.; Martin, Roger I. [QuantumBio Inc., 2790 West College Avenue, State College, PA 16801 (United States); Merz, Kenneth M. Jr [University of Florida, Gainesville, Florida (United States); Westerhoff, Lance M., E-mail: lance@quantumbioinc.com [QuantumBio Inc., 2790 West College Avenue, State College, PA 16801 (United States)

    2014-05-01

    Semiempirical quantum-chemical X-ray macromolecular refinement using the program DivCon integrated with PHENIX is described. Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereochemical restraint file (CIF) requires a priori understanding of the ligand geometry within the active site, and creation of the CIF is often an error-prone process owing to the great variety of potential ligand chemistry and structure. Stereochemical restraints have been replaced with more robust functionals through the integration of the linear-scaling, semiempirical quantum-mechanics (SE-QM) program DivCon with the PHENIX X-ray refinement engine. The PHENIX/DivCon package has been thoroughly validated on a population of 50 protein–ligand Protein Data Bank (PDB) structures with a range of resolutions and chemistry. The PDB structures used for the validation were originally refined utilizing various refinement packages and were published within the past five years. PHENIX/DivCon does not utilize CIF(s), link restraints and other parameters for refinement and hence it does not make as many a priori assumptions about the model. Across the entire population, the method results in reasonable ligand geometries and low ligand strains, even when the original refinement exhibited difficulties, indicating that PHENIX/DivCon is applicable to both single-structure and high-throughput crystallography.

  5. Linear colliders - prospects 1985

    Rees, J.

    1985-06-01

    We discuss the scaling laws of linear colliders and their consequences for accelerator design. We then report on the SLAC Linear Collider project and comment on experience gained on that project and its application to future colliders. 9 refs., 2 figs

  6. The relationship of thermospheric density anomaly with electron temperature, small-scale FAC, and ion up-flow in the cusp region, as observed by CHAMP and DMSP satellites

    G. N. Kervalishvili

    2013-03-01

    Full Text Available We present in a statistical study a comparison of thermospheric mass density enhancements (ρrel with electron temperature (Te, small-scale field-aligned currents (SSFACs, and vertical ion velocity (Vz at high latitudes around noon magnetic local time (MLT. Satellite data from CHAMP (CHAllenging Minisatellite Payload and DMSP (Defense Meteorological Satellite Program sampling the Northern Hemisphere during the years 2002–2005 are used. In a first step we investigate the distribution of the measured quantities in a magnetic latitude (MLat versus MLT frame. All considered variables exhibit prominent peak amplitudes in the cusp region. A superposed epoch analysis was performed to examine causal relationship between the quantities. The occurrence of a thermospheric relative mass density anomaly, ρrel >1.2, in the cusp region is defining an event. The location of the density peak is taken as a reference latitude (Δ MLat = 0°. Interestingly, all the considered quantities, SSFACs, Te, and Vz are co-located with the density anomaly. The amplitudes of the peaks exhibit different characters of seasonal variation. The average relative density enhancement of the more prominent density peaks considered in this study amounts to 1.33 during all seasons. As expected, SSFACs are largest in summer with average amplitudes equal to 2.56 μA m−2, decaying to 2.00 μA m−2 in winter. The event related enhancements of Te and Vz are both largest in winter (Δ Te =730 K, Vz =136 m s−1 and smallest in summer (Δ Te = 377 K, Vz = 57 m s−1. Based on the similarity of the seasonal behaviour we suggest a close relationship between these two quantities. A correlation analysis supports a linear relation with a high coefficient greater than or equal to 0.93, irrespective of season. Our preferred explanation is that dayside reconnection fuels Joule heating of the thermosphere causing air upwelling and at the same time heating of the electron gas that pulls up ions

  7. Electro-mechanical properties of free standing micro- and nano-scale polymer-ceramic composites for energy density capacitors

    Singh, Paritosh; Borkar, Hitesh [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi, 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-National Physical Laboratory (CSIR-NPL) Campus, Dr. K. S. Krishnan Road, New Delhi, 110012 (India); Singh, B.P.; Singh, V.N. [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi, 110012 (India); Kumar, Ashok, E-mail: ashok553@nplindia.org [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi, 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-National Physical Laboratory (CSIR-NPL) Campus, Dr. K. S. Krishnan Road, New Delhi, 110012 (India)

    2015-11-05

    The integration of inorganic fillers in polymer matrix is useful for superior mechanical strength and functional properties of polymer-ceramic composites. We report the fabrication and characterization of polyvinylidene fluoride-CoFe{sub 2}O{sub 4} (PVDF-CFO) (wt% 80:20, respectively) and PVDF-Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–CoFe{sub 2}O{sub 4} (PVDF-PZT-CFO) (wt% 80:10:10, respectively) free standing 50 μm thick ferroelectric-polymer-ceramic composites films. X-ray diffraction (XRD) patterns and Raman spectra revealed the presence of major semi-crystalline β-PVDF along with α-phase which is responsible for ferroelectric nature in both the composite systems. Ferroelectric, dielectric and mechanical strength measurements were performed in order to evaluate the effects of CFO and PZT inorganic fillers in PVDF matrix. The inclusion of CFO and PZT micro-/nano-particles in PVDF polymer matrix improved the polarization behavior, dielectric properties and mechanical strength. The energy density was calculated by polarization-electric field hysteresis loop and found in the range of 6–8 J/cm{sup 3} may be useful for microelectronics. - Graphical abstract: Large area PVDF-PZT-CFO nano- and micro-composite films have been fabricated for high energy density storage flexible capacitor. Presence of nanocrystalline PZT and CFO particles in polymer matrix significantly enhanced their energy density capacity. - Highlights: • Physical interaction of cobalt iron oxide with polymer matrix results β-PVDF phase. • Evidence of Micro and Nano crystalline CFO and PZT fillers in polymer matrix. • The CFO and PZT fillers provide better mechanical strength to composite films. • PVDF-ceramic nanocomposites show low leakage behavior for high electric field.

  8. Evaluation of great saphenous vein occlusion rate and clinical outcome in patients undergoing laser thermal ablation with a 1470-nm bare fiber laser with low linear endovenous energy density

    Walter Junior Boim Araujo

    2015-12-01

    Full Text Available Abstract Background Water-specific 1470-nm lasers enable vein ablation at lower energy densities and with fewer side effects because they target interstitial water in the vessel wall. Objectives To determine great saphenous vein (GSV occlusion rate after thermal ablation with 1470-nm laser using 7W power and to evaluate clinical outcomes and complications. Method Nineteen patients (31 GSVs underwent thermal ablation. Follow-up duplex scanning, clinical evaluation using the Venous Clinical Severity Score (VCSS, and evaluation of procedure-related complications were performed at 3-5 days after the procedure and at 30 and 180 days. Results Mean patient age was 46 years and 17 of the patients were female (89.47%. Of 31 limbs treated, 2 limbs were clinical class C2, 19 were C3, 9 were C4, and 1 limb was C5 according to the Clinical-Etiology-Anatomy-Pathophysiology (CEAP classification. Mean linear endovenous energy density was 33.53 J/cm. The GSV occlusion rate was 93.5% immediately after treatment, 100% at 3-5 days and 100% at 30 days after treatment and 87.1% 180 days after treatment. There was a significant reduction in VCSS at all time points. Conclusions The data from this study support the possibility that the incidence of complications can be reduced without significantly affecting the clinical outcomes, by using lower energy density. However, this appears to be at the cost of reduced efficacy in terms of GSV occlusion rates.

  9. On the de Vaucouleurs density-radius relation and the cellular intermediate large-scale structure of the universe

    Ruffini, R.

    1989-01-01

    In the present interpretation of the de Vaucouleurs mass density relation within the framework of universal fractal and cellular structure, attention is given to the relationship of such structure to the conventionally assumed cosmological conditions of three-dimensional homogeneity and isotropy. It is noted to be possible that the degree of regularity of the fractal structure will allow the definition, for distances smaller than the upper cutoff, of a Hubble ratio; this would be a function of the distance, however, and is clearly not directly related to a cosmological interpretation. 44 refs

  10. Density/area power-law models for separating multi-scale anomalies of ore and toxic elements in stream sediments in Gejiu mineral district, Yunnan Province, China

    Q. Cheng

    2010-10-01

    Full Text Available This contribution introduces a fractal filtering technique newly developed on the basis of a spectral energy density vs. area power-law model in the context of multifractal theory. It can be used to map anisotropic singularities of geochemical landscapes created from geochemical concentration values in various surface media such as soils, stream sediments, tills and water. A geochemical landscape can be converted into a Fourier domain in which the spectral energy density is plotted against the area (in wave number units, and the relationship between the spectrum energy density (S and the area (A enclosed by the above-threshold spectrum energy density can be fitted by power-law models. Mixed geochemical landscape patterns can be fitted with different S-A power-law models in the frequency domain. Fractal filters can be defined according to these different S-A models and used to decompose the geochemical patterns into components with different self-similarities. The fractal filtering method was applied to a geochemical dataset from 7,349 stream sediment samples collected from Gejiu mineral district, which is famous for its word-class tin and copper production. Anomalies in three different scales were decomposed from total values of the trace elements As, Sn, Cu, Zn, Pb, and Cd. These anomalies generally correspond to various geological features and geological processes such as sedimentary rocks, intrusions, fault intersections and mineralization.

  11. Fourier imaging of non-linear structure formation

    Brandbyge, Jacob; Hannestad, Steen

    2017-01-01

    We perform a Fourier space decomposition of the dynamics of non-linear cosmological structure formation in ΛCDM models. From N -body simulations involving only cold dark matter we calculate 3-dimensional non-linear density, velocity divergence and vorticity Fourier realizations, and use these to calculate the fully non-linear mode coupling integrals in the corresponding fluid equations. Our approach allows for a reconstruction of the amount of mode coupling between any two wavenumbers as a function of redshift. With our Fourier decomposition method we identify the transfer of power from larger to smaller scales, the stable clustering regime, the scale where vorticity becomes important, and the suppression of the non-linear divergence power spectrum as compared to linear theory. Our results can be used to improve and calibrate semi-analytical structure formation models.

  12. Fourier imaging of non-linear structure formation

    Brandbyge, Jacob; Hannestad, Steen, E-mail: jacobb@phys.au.dk, E-mail: sth@phys.au.dk [Department of Physics and Astronomy, University of Aarhus, Ny Munkegade 120, DK-8000 Aarhus C (Denmark)

    2017-04-01

    We perform a Fourier space decomposition of the dynamics of non-linear cosmological structure formation in ΛCDM models. From N -body simulations involving only cold dark matter we calculate 3-dimensional non-linear density, velocity divergence and vorticity Fourier realizations, and use these to calculate the fully non-linear mode coupling integrals in the corresponding fluid equations. Our approach allows for a reconstruction of the amount of mode coupling between any two wavenumbers as a function of redshift. With our Fourier decomposition method we identify the transfer of power from larger to smaller scales, the stable clustering regime, the scale where vorticity becomes important, and the suppression of the non-linear divergence power spectrum as compared to linear theory. Our results can be used to improve and calibrate semi-analytical structure formation models.

  13. Statistical mechanics of Roskilde liquids: configurational adiabats, specific heat contours, and density dependence of the scaling exponent.

    Bailey, Nicholas P; Bøhling, Lasse; Veldhorst, Arno A; Schrøder, Thomas B; Dyre, Jeppe C

    2013-11-14

    We derive exact results for the rate of change of thermodynamic quantities, in particular, the configurational specific heat at constant volume, CV, along configurational adiabats (curves of constant excess entropy Sex). Such curves are designated isomorphs for so-called Roskilde liquids, in view of the invariance of various structural and dynamical quantities along them. The slope of the isomorphs in a double logarithmic representation of the density-temperature phase diagram, γ, can be interpreted as one third of an effective inverse power-law potential exponent. We show that in liquids where γ increases (decreases) with density, the contours of CV have smaller (larger) slope than configurational adiabats. We clarify also the connection between γ and the pair potential. A fluctuation formula for the slope of the CV-contours is derived. The theoretical results are supported with data from computer simulations of two systems, the Lennard-Jones fluid, and the Girifalco fluid. The sign of dγ∕dρ is thus a third key parameter in characterizing Roskilde liquids, after γ and the virial-potential energy correlation coefficient R. To go beyond isomorph theory we compare invariance of a dynamical quantity, the self-diffusion coefficient, along adiabats and CV-contours, finding it more invariant along adiabats.

  14. BASIC program to compute uranium density and void volume fraction in laboratory-scale uranium silicide aluminum dispersion plate-type fuel

    Ugajin, Mitsuhiro

    1991-05-01

    BASIC program simple and easy to operate has been developed to compute uranium density and void volume fraction for laboratory-scale uranium silicide aluminum dispersion plate-type fuel, so called miniplate. An example of the result of calculation is given in order to demonstrate how the calculated void fraction correlates with the microstructural distribution of the void in a miniplate prepared in our laboratory. The program is also able to constitute data base on important parameters for miniplates from experimentally-determined values of density, weight of each constituent and dimensions of miniplates. Utility programs pertinent to the development of the BASIC program are also given which run in the popular MS-DOS environment. All the source lists are attached and brief description for each program is made. (author)

  15. SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

    Guo, Yang; Sivalingam, Kantharuban; Neese, Frank, E-mail: Frank.Neese@cec.mpg.de [Max Planck Institut für Chemische Energiekonversion, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr (Germany); Valeev, Edward F. [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24014 (United States)

    2016-03-07

    Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed

  16. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)

    Guo, Yang

    2018-01-04

    In this communication, an improved perturbative triples correction (T) algorithm for domain based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory is reported. In our previous implementation, the semi-canonical approximation was used and linear scaling was achieved for both the DLPNO-CCSD and (T) parts of the calculation. In this work, we refer to this previous method as DLPNO-CCSD(T0) to emphasize the semi-canonical approximation. It is well-established that the DLPNO-CCSD method can predict very accurate absolute and relative energies with respect to the parent canonical CCSD method. However, the (T0) approximation may introduce significant errors in absolute energies as the triples correction grows up in magnitude. In the majority of cases, the relative energies from (T0) are as accurate as the canonical (T) results of themselves. Unfortunately, in rare cases and in particular for small gap systems, the (T0) approximation breaks down and relative energies show large deviations from the parent canonical CCSD(T) results. To address this problem, an iterative (T) algorithm based on the previous DLPNO-CCSD(T0) algorithm has been implemented [abbreviated here as DLPNO-CCSD(T)]. Using triples natural orbitals to represent the virtual spaces for triples amplitudes, storage bottlenecks are avoided. Various carefully designed approximations ease the computational burden such that overall, the increase in the DLPNO-(T) calculation time over DLPNO-(T0) only amounts to a factor of about two (depending on the basis set). Benchmark calculations for the GMTKN30 database show that compared to DLPNO-CCSD(T0), the errors in absolute energies are greatly reduced and relative energies are moderately improved. The particularly problematic case of cumulene chains of increasing lengths is also successfully addressed by DLPNO-CCSD(T).

  17. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)

    Guo, Yang; Riplinger, Christoph; Becker, Ute; Liakos, Dimitrios G.; Minenkov, Yury; Cavallo, Luigi; Neese, Frank

    2018-01-01

    In this communication, an improved perturbative triples correction (T) algorithm for domain based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory is reported. In our previous implementation, the semi-canonical approximation was used and linear scaling was achieved for both the DLPNO-CCSD and (T) parts of the calculation. In this work, we refer to this previous method as DLPNO-CCSD(T0) to emphasize the semi-canonical approximation. It is well-established that the DLPNO-CCSD method can predict very accurate absolute and relative energies with respect to the parent canonical CCSD method. However, the (T0) approximation may introduce significant errors in absolute energies as the triples correction grows up in magnitude. In the majority of cases, the relative energies from (T0) are as accurate as the canonical (T) results of themselves. Unfortunately, in rare cases and in particular for small gap systems, the (T0) approximation breaks down and relative energies show large deviations from the parent canonical CCSD(T) results. To address this problem, an iterative (T) algorithm based on the previous DLPNO-CCSD(T0) algorithm has been implemented [abbreviated here as DLPNO-CCSD(T)]. Using triples natural orbitals to represent the virtual spaces for triples amplitudes, storage bottlenecks are avoided. Various carefully designed approximations ease the computational burden such that overall, the increase in the DLPNO-(T) calculation time over DLPNO-(T0) only amounts to a factor of about two (depending on the basis set). Benchmark calculations for the GMTKN30 database show that compared to DLPNO-CCSD(T0), the errors in absolute energies are greatly reduced and relative energies are moderately improved. The particularly problematic case of cumulene chains of increasing lengths is also successfully addressed by DLPNO-CCSD(T).

  18. Linear study of the precessional fishbone instability

    Idouakass, M.; Faganello, M.; Berk, H. L.; Garbet, X.; Benkadda, S.

    2016-10-01

    The precessional fishbone instability is an m = n = 1 internal kink mode destabilized by a population of trapped energetic particles. The linear phase of this instability is studied here, analytically and numerically, with a simplified model. This model uses the reduced magneto-hydrodynamics equations for the bulk plasma and the Vlasov equation for a population of energetic particles with a radially decreasing density. A threshold condition for the instability is found, as well as a linear growth rate and frequency. It is shown that the mode frequency is given by the precession frequency of the deeply trapped energetic particles at the position of strongest radial gradient. The growth rate is shown to scale with the energetic particle density and particle energy while it is decreased by continuum damping.

  19. Nano-viscosity of supercooled liquid measured by fluorescence correlation spectroscopy: Pressure and temperature dependence and the density scaling

    Meier, G.; Gapinski, J.; Ratajczyk, M.; Lettinga, M. P.; Hirtz, K.; Banachowicz, E.; Patkowski, A.

    2018-03-01

    The Stokes-Einstein relation allows us to calculate apparent viscosity experienced by tracers in complex media on the basis of measured self-diffusion coefficients. Such defined nano-viscosity values can be obtained through single particle techniques, like fluorescence correlation spectroscopy (FCS) and particle tracking (PT). In order to perform such measurements, as functions of pressure and temperature, a new sample cell was designed and is described in this work. We show that this cell in combination with a long working distance objective of the confocal microscope can be used for successful FCS, PT, and confocal imaging experiments in broad pressure (0.1-100 MPa) and temperature ranges. The temperature and pressure dependent nano-viscosity of a van der Waals liquid obtained from the translational diffusion coefficient measured in this cell by means of FCS obeys the same scaling as the rotational relaxation and macro-viscosity of the system.

  20. The oscillatory behavior of heated channels: an analysis of the density effect. Part I. The mechanism (non linear analysis). Part II. The oscillations thresholds (linearized analysis); Sur le comportement oscillatoire de canaux chauffes. - Etude theorique de l'effet de densite. 1ere partie: le mecanisme (analyse non lineaire), 2eme partie: seuils d'oscillation (analyse lineaire)

    Boure, J [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires de Grenoble, 38 (France)

    1967-07-01

    The problem of the oscillatory behavior of heated channels is presented in terms of delay-times and a density effect model is proposed to explain the behavior. The density effect is the consequence of the physical relationship between enthalpy and density of the fluid. In the first part non-linear equations are derived from the model in a dimensionless form. A description of the mechanism of oscillations is given, based on the analysis of the equations. An inventory of the governing parameters is established. At this point of the study, some facts in agreement with the experiments can be pointed out. In the second part the start of the oscillatory behavior of heated channels is studied in terms of the density effect. The threshold equations are derived, after linearization of the equations obtained in Part I. They can be solved rigorously by numerical methods to yield: -1) a relation between the describing parameters at the onset of oscillations, and -2) the frequency of the oscillations. By comparing the results predicted by the model to the experimental behavior of actual systems, the density effect is very often shown to be the actual cause of oscillatory behaviors. (author) [French] Premiere partie: mecanisme (equations non linearisees). On expose le probleme du comportement oscillatoire des canaux chauffes en mettant l'accent sur la presence de retards dans le systeme et on propose un modele a 'effet de densite' pour expliquer ce comportement. L'effet de densite est la consequence de la relation physique entre l'enthalpie et la masse volumique du fluide. Les equations non lineaires du schema mathematique correspondant sont etablies et mises sous forme adimensionnelle. L'analyse de ces equations conduit a une description du mecanisme des oscillations. On donne la liste des parametres dont depend le comportement du modele. A ce stade de l'etude, on peut deja relever dans ce comportement plusieurs faits conformes a l'experience. Deuxieme partie: seuils d

  1. Linear gate

    Suwono.

    1978-01-01

    A linear gate providing a variable gate duration from 0,40μsec to 4μsec was developed. The electronic circuity consists of a linear circuit and an enable circuit. The input signal can be either unipolar or bipolar. If the input signal is bipolar, the negative portion will be filtered. The operation of the linear gate is controlled by the application of a positive enable pulse. (author)

  2. A likely-universal model of fracture density and scaling justified by both data and theory. Consequences for crustal hydro-mechanics

    Davy, P.; Darcel, C.; Le Goc, R.; Bour, O.

    2011-12-01

    We discuss the parameters that control fracture density on the Earth. We argue that most of fracture systems are spatially organized according to two main regimes. The smallest fractures can grow independently of each others, defining a "dilute" regime controlled by nuclei occurrence rate and individual fracture growth law. Above a certain length, fractures stop growing due to mechanical interactions between fractures. For this "dense" regime, we derive the fracture density distribution by acknowledging that, statistically, fractures do not cross a larger one. This very crude rule, which expresses the inhibiting role of large fractures against smaller ones but not the reverse, actually appears be a very strong control on the eventual fracture density distribution since it results in a self-similar distribution whose exponents and density term are fully determined by the fractal dimension D and a dimensionless parameter γ that encompasses the details of fracture correlations and orientations. The range of values for D and γ appears to be extremely limited, which makes this model quite universal. This theory is supported by quantitative data on either fault or joint networks. The transition between the dilute and dense regimes occurs at about a few tenths of kilometers for faults systems, and a few meters for joints. This remarkable difference between both processes is likely due to a large-scale control (localization) of the fracture growth for faulting that does not exist for jointing. Finally, we discuss the consequences of this model on both flow and mechanical properties. In the dense regime, networks appears to be very close to a critical state.

  3. Linear Accelerators

    Vretenar, M

    2014-01-01

    The main features of radio-frequency linear accelerators are introduced, reviewing the different types of accelerating structures and presenting the main characteristics aspects of linac beam dynamics

  4. Invariant relationships deriving from classical scaling transformations

    Bludman, Sidney; Kennedy, Dallas C.

    2011-01-01

    Because scaling symmetries of the Euler-Lagrange equations are generally not variational symmetries of the action, they do not lead to conservation laws. Instead, an extension of Noether's theorem reduces the equations of motion to evolutionary laws that prove useful, even if the transformations are not symmetries of the equations of motion. In the case of scaling, symmetry leads to a scaling evolutionary law, a first-order equation in terms of scale invariants, linearly relating kinematic and dynamic degrees of freedom. This scaling evolutionary law appears in dynamical and in static systems. Applied to dynamical central-force systems, the scaling evolutionary equation leads to generalized virial laws, which linearly connect the kinetic and potential energies. Applied to barotropic hydrostatic spheres, the scaling evolutionary equation linearly connects the gravitational and internal energy densities. This implies well-known properties of polytropes, describing degenerate stars and chemically homogeneous nondegenerate stellar cores.

  5. Micro- and nano-scale optical devices for high density photonic integrated circuits at near-infrared wavelengths

    Chatterjee, Rohit

    In this research work, we explore fundamental silicon-based active and passive photonic devices that can be integrated together to form functional photonic integrated circuits. The devices which include power splitters, switches and lenses are studied starting from their physics, their design and fabrication techniques and finally from an experimental standpoint. The experimental results reveal high performance devices that are compatible with standard CMOS fabrication processes and can be easily integrated with other devices for near infrared telecom applications. In Chapter 2, a novel method for optical switching using nanomechanical proximity perturbation technique is described and demonstrated. The method which is experimentally demonstrated employs relatively low powers, small chip footprint and is compatible with standard CMOS fabrication processes. Further, in Chapter 3, this method is applied to develop a hitless bypass switch aimed at solving an important issue in current wavelength division multiplexing systems namely hitless switching of reconfigurable optical add drop multiplexers. Experimental results are presented to demonstrate the application of the nanomechanical proximity perturbation technique to practical situations. In Chapter 4, a fundamental photonic component namely the power splitter is described. Power splitters are important components for any photonic integrated circuits because they help split the power from a single light source to multiple devices on the same chip so that different operations can be performed simultaneously. The power splitters demonstrated in this chapter are based on multimode interference principles resulting in highly compact low loss and highly uniform power splitting to split the power of the light from a single channel to two and four channels. These devices can further be scaled to achieve higher order splitting such as 1x16 and 1x32 power splits. Finally in Chapter 5 we overcome challenges in device

  6. Linearization Method and Linear Complexity

    Tanaka, Hidema

    We focus on the relationship between the linearization method and linear complexity and show that the linearization method is another effective technique for calculating linear complexity. We analyze its effectiveness by comparing with the logic circuit method. We compare the relevant conditions and necessary computational cost with those of the Berlekamp-Massey algorithm and the Games-Chan algorithm. The significant property of a linearization method is that it needs no output sequence from a pseudo-random number generator (PRNG) because it calculates linear complexity using the algebraic expression of its algorithm. When a PRNG has n [bit] stages (registers or internal states), the necessary computational cost is smaller than O(2n). On the other hand, the Berlekamp-Massey algorithm needs O(N2) where N(≅2n) denotes period. Since existing methods calculate using the output sequence, an initial value of PRNG influences a resultant value of linear complexity. Therefore, a linear complexity is generally given as an estimate value. On the other hand, a linearization method calculates from an algorithm of PRNG, it can determine the lower bound of linear complexity.

  7. Simple quasi-analytical holonomic homogenization model for the non-linear analysis of in-plane loaded masonry panels: Part 1, meso-scale

    Milani, G.; Bertolesi, E.

    2017-07-01

    A simple quasi analytical holonomic homogenization approach for the non-linear analysis of masonry walls in-plane loaded is presented. The elementary cell (REV) is discretized with 24 triangular elastic constant stress elements (bricks) and non-linear interfaces (mortar). A holonomic behavior with softening is assumed for mortar. It is shown how the mechanical problem in the unit cell is characterized by very few displacement variables and how homogenized stress-strain behavior can be evaluated semi-analytically.

  8. Linear algebra

    Said-Houari, Belkacem

    2017-01-01

    This self-contained, clearly written textbook on linear algebra is easily accessible for students. It begins with the simple linear equation and generalizes several notions from this equation for the system of linear equations and introduces the main ideas using matrices. It then offers a detailed chapter on determinants and introduces the main ideas with detailed proofs. The third chapter introduces the Euclidean spaces using very simple geometric ideas and discusses various major inequalities and identities. These ideas offer a solid basis for understanding general Hilbert spaces in functional analysis. The following two chapters address general vector spaces, including some rigorous proofs to all the main results, and linear transformation: areas that are ignored or are poorly explained in many textbooks. Chapter 6 introduces the idea of matrices using linear transformation, which is easier to understand than the usual theory of matrices approach. The final two chapters are more advanced, introducing t...

  9. Study of the interaction of a 10 TW femtosecond laser with a high-density long-scale pulsed gas jet

    Monot, P.; D'Oliveira, P.; Hulin, S.; Faenov, A.Ya.; Dobosz, S.; Auguste, T.; Pikuz, T.A.; Magunov, A.I.; Skobelev, I.Yu.; Rosmej, F.; Andreev, N.E.; Lefebvre, E.

    2001-01-01

    A study on the interaction of a 10 TW, 60 fs, Ti-Sapphire laser with a high-density long-scale pulsed nitrogen gas jet is reported. Experimental data on the laser propagation are analyzed with the help of a ray-tracing model. The plasma dynamics is investigated by means of time-resolved shadowgraphy and time-integrated high-resolution x-ray spectroscopy. Shadowgrams show that the plasma does not expand during the first 55 ps, while x-ray spectra exhibit an unusual continuum-like structure attributed to hollow atoms produced by charge exchange process between bare nuclei expelled from the plasma and molecules of the surrounding gas. The interpretation of the results is supported by particle-in-cell simulations. The question of x-ray lasing is also examined using a hydrodynamic code to simulate the long lasting regime of recombination

  10. FLUXNET: A new tool to study the temporal and spatial variability of ecosystem-scale carbon dioxide, water vapor, and energy flux densities

    Baldocchi, D.; Falge, E.; Gu, L.

    2001-01-01

    FLUXNET is a global network of micrometeorological flux measurement site's that measure the exchanges of carbon dioxide, water vapor, and energy between the biosphere and atmosphere. At present over 140 sites are operating on a long-term and continuous basis. Vegetation under study includes...... of annual ecosystem carbon and water balances, to quantify the response of stand-scale carbon dioxide and water vapor flux densities to controlling biotic and abiotic factors, and to validate a hierarchy of soil-plant-atmosphere trace gas exchange models. Findings so far include 1) net CO2 exchange......, it provides infrastructure for compiling, archiving, and distributing carbon, water, and energy flux measurement, and meteorological, plant, and soil data to the science community. (Data and site information are available online at the FLUXNET Web site, http://www-eosdis.oml.gov/FLUXNTET/.) Second...

  11. The density, the refractive index and the adjustment of the excess thermodynamic properties by means of the multiple linear regression method for the ternary system ethylbenzene–octane–propylbenzene

    Lisa, C.; Ungureanu, M.; Cosmaţchi, P.C.; Bolat, G.

    2015-01-01

    Graphical abstract: - Highlights: • Thermodynamic properties of the ethylbenzene–octane–propylbenzene system. • Equations with much lower standard deviations in comparison with other models. • The prediction of the V E based on the refractive index by means of the MLR method. - Abstract: The density (ρ) and the refractive index (n) have been experimentally determined for the ethylbenzene (1)–octane (2)–propylbenzene (3) ternary system in the entire variation range of the composition, at three temperatures: 298.15, 308.15 and 318.15 K and pressure 0.1 MPa. The excess thermodynamic properties that had been calculated based on the experimental determinations have been used to build empirical models which, despite of the disadvantage of having a greater number of coefficients, result in much lower standard deviations in comparison with the Redlich–Kister type models. The statistical processing of experimental data by means of the multiple linear regression method (MLR) was used in order to model the excess thermodynamic properties. Lower standard deviations than the Redlich–Kister type models were also obtained. The adjustment of the excess molar volume (V E ) based on refractive index by means of the Multiple linear regression of the SigmaPlot 11.2 program was made for the ethylbenzene (1)–octane (2)–propylbenzene (3) ternary system, obtaining a simple mathematical model which correlates the excess molar volume with the refractive index, the normalized temperature and the composition of the ternary mixture: V E = A 0 + A 1 X 1 + A 2 X 2 + A 3 (T/298.15) + A 4 n for which the standard deviation is 0.03.

  12. Linear algebra

    Stoll, R R

    1968-01-01

    Linear Algebra is intended to be used as a text for a one-semester course in linear algebra at the undergraduate level. The treatment of the subject will be both useful to students of mathematics and those interested primarily in applications of the theory. The major prerequisite for mastering the material is the readiness of the student to reason abstractly. Specifically, this calls for an understanding of the fact that axioms are assumptions and that theorems are logical consequences of one or more axioms. Familiarity with calculus and linear differential equations is required for understand

  13. General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

    Roch, Loïc M; Baldridge, Kim K

    2017-10-04

    A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented. The nature of the proposed exchange-correlation functional establishes a methodology with minimal empiricism. This new family of double-hybrid (DH) density functionals is demonstrated using the PBEPBE functional, illustrating the optimization procedure to the mSD-PBEPBE method, and the performance characteristics shown for a set of non-covalent complexes covering a broad regime of weak interactions. With only two parameters, mSD-PBEPBE and its cost-effective counterpart, RI-mSD-PBEPBE, show a mean absolute error of ca. 0.4 kcal mol -1 averaged over 66 weak interacting systems. Following a successive 2D-grid refinement for a CBS extrapolation of the coefficients, the optimization procedure can be recommended for the design and implementation of a variety of additional DH methods using any of the plethora of currently available functionals.

  14. High oxygen consumption rates and scale loss indicate elevated aggressive behaviour at low rearing density, while elevated brain serotonergic activity suggest chronic stress at high rearing densities in farmed rainbow trout Oncorhynchus mykiss

    Laursen, Danielle Caroline; Silva, P.I.M.; Larsen, Bodil Katrine

    2013-01-01

    of a previous study,where levels of crowding where determined using the spatial distribution of fish in two-tank systems. An un-crowded low density of 25 kg m−3, the highest density accepted by the fish without showing indications of crowding stress of 80 kg m−3 as the intermediate density, and the highest...... density accepted by the fish showing indications of crowding stress of 140 kg m−3 as the high density were investigated. The aimof the present study was to examine the effect of being held at these densities on indicators of welfare. This was achieved through oxygen consumption measurements using...

  15. Measurements relating fire radiative energy density and surface fuel consumption - RxCADRE 2011 and 2012

    Andrew T. Hudak; Matthew B. Dickinson; Benjamin C. Bright; Robert L. Kremens; E. Louise Loudermilk; Joseph J. O' Brien; Benjamin S. Hornsby; Roger D. Ottmar

    2016-01-01

    Small-scale experiments have demonstrated that fire radiative energy is linearly related to fuel combusted but such a relationship has not been shown at the landscape level of prescribed fires. This paper presents field and remotely sensed measures of pre-fire fuel loads, consumption, fire radiative energy density (FRED) and fire radiative power flux density (FRFD),...

  16. Quasiparticle Lifetime in Ultracold Fermionic Mixtures with Density and Mass Imbalance

    Lan, Zhihao; Bruun, Georg; Lobo, Carlos

    2013-01-01

    We show that atomic Fermi mixtures with density and mass imbalance exhibit a rich diversity of scaling laws for the quasiparticle decay rate beyond the quadratic energy and temperature dependence of conventional Fermi liquids. For certain densities and mass ratios, the decay rate is linear, whereas...

  17. Linear programming

    Solow, Daniel

    2014-01-01

    This text covers the basic theory and computation for a first course in linear programming, including substantial material on mathematical proof techniques and sophisticated computation methods. Includes Appendix on using Excel. 1984 edition.

  18. Linear algebra

    Liesen, Jörg

    2015-01-01

    This self-contained textbook takes a matrix-oriented approach to linear algebra and presents a complete theory, including all details and proofs, culminating in the Jordan canonical form and its proof. Throughout the development, the applicability of the results is highlighted. Additionally, the book presents special topics from applied linear algebra including matrix functions, the singular value decomposition, the Kronecker product and linear matrix equations. The matrix-oriented approach to linear algebra leads to a better intuition and a deeper understanding of the abstract concepts, and therefore simplifies their use in real world applications. Some of these applications are presented in detailed examples. In several ‘MATLAB-Minutes’ students can comprehend the concepts and results using computational experiments. Necessary basics for the use of MATLAB are presented in a short introduction. Students can also actively work with the material and practice their mathematical skills in more than 300 exerc...

  19. Linear algebra

    Berberian, Sterling K

    2014-01-01

    Introductory treatment covers basic theory of vector spaces and linear maps - dimension, determinants, eigenvalues, and eigenvectors - plus more advanced topics such as the study of canonical forms for matrices. 1992 edition.

  20. Linear Models

    Searle, Shayle R

    2012-01-01

    This 1971 classic on linear models is once again available--as a Wiley Classics Library Edition. It features material that can be understood by any statistician who understands matrix algebra and basic statistical methods.