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Sample records for void structure calculations

  1. Void growth in metals: Atomistic calculations

    Energy Technology Data Exchange (ETDEWEB)

    Traiviratana, Sirirat [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States); Bringa, Eduardo M. [Materials Science Department, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Benson, David J. [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States); Meyers, Marc A. [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States); NanoEngineering, University of California, San Diego, La Jolla, CA 92093 (United States)], E-mail: mameyers@ucsd.edu

    2008-09-15

    Molecular dynamics simulations in monocrystalline and bicrystalline copper were carried out with LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) to reveal void growth mechanisms. The specimens were subjected to tensile uniaxial strains; the results confirm that the emission of (shear) loops is the primary mechanism of void growth. It is observed that many of these shear loops develop along two slip planes (and not one, as previously thought), in a heretofore unidentified mechanism of cooperative growth. The emission of dislocations from voids is the first stage, and their reaction and interaction is the second stage. These loops, forming initially on different {l_brace}1 1 1{r_brace} planes, join at the intersection, if the Burgers vector of the dislocations is parallel to the intersection of two {l_brace}1 1 1{r_brace} planes: a <1 1 0> direction. Thus, the two dislocations cancel at the intersection and a biplanar shear loop is formed. The expansion of the loops and their cross slip leads to the severely work-hardened region surrounding a growing void. Calculations were carried out on voids with different sizes, and a size dependence of the stress threshold to emit dislocations was obtained by MD, in disagreement with the Gurson model which is scale independent. This disagreement is most marked for the nanometer sized voids. The scale dependence of the stress required to grow voids is interpreted in terms of the decreasing availability of optimally oriented shear planes and increased stress required to nucleate shear loops as the void size is reduced. The growth of voids simulated by MD is compared with the Cocks-Ashby constitutive model and significant agreement is found. The density of geometrically necessary dislocations as a function of void size is calculated based on the emission of shear loops and their outward propagation. Calculations are also carried out for a void at the interface between two grains to simulate polycrystalline

  2. Voids' System in the Woven Composite Structure

    Institute of Scientific and Technical Information of China (English)

    Pavla VOZKOVA

    2006-01-01

    Composites are common material constructions for high-tech use now. Mechanical properties of woven reinforced composites are influenced by voids inside the structure.Voids could be classified to the two sections. Long and thin cracks are more dangerous than pores. It is important to find relations between preparation and place of occurrence of voids. This paper classifies defects according to rise mechanism, point of occurrence, orientation, size and affect to the properties. Image analysis was used for observing samples. Future work would be oriented not only to observing real samples, but also to calculate mechanical properties from real and ideal structures in 3D woven reinforced composites.

  3. Air void structure and frost resistance

    DEFF Research Database (Denmark)

    Hasholt, Marianne Tange

    2014-01-01

    is proportional to the product of total air content and specific surface. In all 4 cases, the conclusion is concurrent that the parameter of total surface area of air voids performs equally well or better than the spacing factor when linking air void characteristics to frost resistance (salt frost scaling...... will take place in the air void, being feed from the capillary, but without pressure build-up in the capillary. If the capillary is not connected to an air void, ice formation will take place in the capillary pore, where it can generate substantial pressure. Like this, frost resistance depends......This article compiles results from 4 independent laboratory studies. In each study, the same type of concrete is tested at least 10 times, the air void structure being the only variable. For each concrete mix both air void analysis of the hardened concrete and a salt frost scaling test...

  4. The Hierarchical Structure and Dynamics of Voids

    CERN Document Server

    Aragon-Calvo, M A

    2012-01-01

    Contrary to the common view voids have very complex internal structure and dynamics. Here we show how the hierarchy of structures in the density field inside voids is reflected by a similar hierarchy of structures in the velocity field. Voids defined by dense filaments and clusters can de described as simple expanding domains with coherent flows everywhere except at their boundaries. At scales smaller that the void radius the velocity field breaks into expanding sub-domains corresponding to sub- voids. These sub-domains break into even smaller sub-sub domains at smaller scales resulting in a nesting hierarchy of locally expanding domains. The ratio between the magnitude of the velocity field responsible for the expansion of the void and the velocity field defining the sub voids is approximately one order of magnitude. The small-scale components of the velocity field play a minor role in the shaping of the voids but they define the local dynamics directly affecting the processes of galaxy formation and evoluti...

  5. Void Growth in Single and Bicrystalline Metals: Atomistic Calculations

    Science.gov (United States)

    Traiviratana, Sirirat; Bringa, Eduardo M.; Benson, David J.; Meyers, Marc A.

    2007-12-01

    MD simulations in monocrystalline and bicrystalline copper were carried out with LAMMPS to reveal void growth mechanisms. The specimens were subjected to both tensile uniaxial and hydrostatic strains; the results confirm that the emission of (shear) loops is the primary mechanism of void growth. However, these shear loops develop along two slip planes (and not one, as previously thought), in a heretofore unidentified mechanism of cooperative growth. The emission of dislocations from voids is the first stage, and their reaction and interaction is the second stage. These loops, forming initially on different {111} planes, join at the intersection, the Burgers vector of the dislocations being parallel to the intersection of two {111} planes: a direction. Thus, the two dislocations cancel at the intersection and a biplanar shear loop is formed. The expansion of the loops and their cross slip leads to the severely work hardened layer surrounding a growing void. Calculations were carried out on voids with different sizes, and a size dependence of the stress response to emitted dislocations was observed, in disagreement with the Gurson model[1] which is scale independent. Calculations were also carried out for a void at the interface between two grains.

  6. Cosmic Voids: structure, dynamics and galaxies

    CERN Document Server

    van de Weygaert, Rien

    2009-01-01

    In this review we discuss several aspects of Cosmic Voids. Voids are a major component of the large scale distribution of matter and galaxies in the Universe. They are of instrumental importance for understanding the emergence of the Cosmic Web. Their relatively simple shape and structure makes them into useful tools for extracting the value of a variety cosmic parameters, possibly including even that of the influence of dark energy. Perhaps most promising and challenging is the issue of the galaxies found within their realm. Not only does the pristine environment of voids provide a promising testing ground for assessing the role of environment on the formation and evolution of galaxies, the dearth of dwarf galaxies may even represent a serious challenge to the standard view of cosmic structure formation.

  7. Measuring the growth rate of structure around cosmic voids

    Science.gov (United States)

    Hawken, A. J.; Michelett, D.; Granett, B.; Iovino, A.; Guzzo, L.

    2016-10-01

    Using an algorithm based on searching for empty spheres we identified 245 voids in the VIMOS Public Extragalactic Redshift Survey (VIPERS). We show how by modelling the anisotropic void-galaxy cross correlation function we can probe the growth rate of structure.

  8. The Void Galaxy Survey: Photometry, structure and identity of void galaxies

    CERN Document Server

    Beygu, B; van der Hulst, J M; Jarrett, T H; Kreckel, K; van de Weygaert, R; van Gorkom, J H; Aragon-Calvo, M A

    2016-01-01

    We analyze photometry from deep B-band images of 59 void galaxies in the Void Galaxy Survey (VGS), together with their near-infrared 3.6$\\mu$m and 4.5$\\mu$m Spitzer photometry. The VGS galaxies constitute a sample of void galaxies that were selected by a geometric-topological procedure from the SDSS DR7 data release, and which populate the deep interior of voids. Our void galaxies span a range of absolute B-magnitude from $\\rm{M_B=-15.5}$ to $\\rm{M_B=-20}$, while at the 3.6$\\mu$m band their magnitudes range from $\\rm{M_{3.6}=-18}$ to $\\rm{M_{3.6}=-24}$. Their B-[3.6] colour and structural parameters indicate these are star forming galaxies. A good reflection of the old stellar population, the near-infrared band photometry also provide a robust estimate of the stellar mass, which for the VGS galaxies we confirm to be smaller than $3 \\times 10^{10}$ M$_\\odot$. In terms of the structural parameters and morphology, our findings align with other studies in that our VGS galaxy sample consists mostly of small late-t...

  9. Calculation of Void in the Fort Saint Vrain Material

    Energy Technology Data Exchange (ETDEWEB)

    Potter, David Charles [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Taylor, Craig Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Coons, James Elmer [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-05-11

    The percent void of the Fort Saint Vrain (FSV) material is estimated to be 21.1% based on the volume of the gap at the top of the drums, the volume of the coolant channels in the FSV fuel element, and the volume of the fuel handling channel in the FSV fuel element.

  10. The void galaxy survey: photometry, structure and identity of void galaxies

    Science.gov (United States)

    Beygu, B.; Peletier, R. F.; van der Hulst, J. M.; Jarrett, T. H.; Kreckel, K.; van de Weygaert, R.; van Gorkom, J. H.; Aragon-Calvo, M. A.

    2017-01-01

    We analyse photometry from deep B-band images of 59 void galaxies in the Void Galaxy Survey (VGS), together with their near-infrared 3.6 μm and 4.5 μm Spitzer photometry. The VGS galaxies constitute a sample of void galaxies that were selected by a geometric-topological procedure from the Sloan Digital Sky Survey Data Release 7 data release, and which populate the deep interior of voids. Our void galaxies span a range of absolute B-magnitude from MB = -15.5 to -20, while at the 3.6 μm band their magnitudes range from M3.6 = -18 to -24. Their B-[3.6] colour and structural parameters indicate these are star-forming galaxies. A good reflection of the old stellar population, the near-infrared band photometry also provide a robust estimate of the stellar mass, which for the VGS galaxies we confirm to be smaller than 3 × 1010 M⊙. In terms of the structural parameters and morphology, our findings align with other studies in that our VGS galaxy sample consists mostly of small late-type galaxies. Most of them are similar to Sd-Sm galaxies, although a few are irregularly shaped galaxies. The sample even includes two early-type galaxies, one of which is an AGN. Their Sérsic indices are nearly all smaller than n = 2 in both bands and they also have small half-light radii. In all, we conclude that the principal impact of the void environment on the galaxies populating them mostly concerns their low stellar mass and small size.

  11. Structural analyses of a rigid pavement overlaying a sub-surface void

    Science.gov (United States)

    Adam, Fatih Alperen

    Pavement failures are very hazardous for public safety and serviceability. These failures in pavements are mainly caused by subsurface voids, cracks, and undulation at the slab-base interface. On the other hand, current structural analysis procedures for rigid pavement assume that the slab-base interface is perfectly planar and no imperfections exist in the sub-surface soil. This assumption would be violated if severe erosion were to occur due to inadequate drainage, thermal movements, and/or mechanical loading. Until now, the effect of erosion was only considered in the faulting performance model, but not with regards to transverse cracking at the mid-slab edge. In this research, the bottom up fatigue cracking potential, caused by the combined effects of wheel loading and a localized imperfection in the form of a void below the mid-slab edge, is studied. A robust stress and surface deflection analysis was also conducted to evaluate the influence of a sub-surface void on layer moduli back-calculation. Rehabilitative measures were considered, which included a study on overlay and fill remediation. A series regression of equations was proposed that provides a relationship between void size, layer moduli stiffness, and the overlay thickness required to reduce the stress to its original pre-void level. The effect of the void on 3D pavement crack propagation was also studied under a single axle load. The amplifications to the stress intensity was shown to be high but could be mitigated substantially if stiff material is used to fill the void and impede crack growth. The pavement system was modeled using the commercial finite element modeling program Abaqus RTM. More than 10,000 runs were executed to do the following analysis: stress analysis of subsurface voids, E-moduli back-calculation of base layer, pavement damage calculations of Beaumont, TX, overlay thickness estimations, and mode I crack analysis. The results indicate that the stress and stress intensity are, on

  12. Effect of void structure of photocatalyst paper on VOC decomposition.

    Science.gov (United States)

    Fukahori, Shuji; Iguchi, Yumi; Ichiura, Hideaki; Kitaoka, Takuya; Tanaka, Hiroo; Wariishi, Hiroyuki

    2007-02-01

    TiO2 powder-containing paper composites, called TiO2 paper, were prepared by a papermaking technique, and their photocatalytic efficiency was investigated. The TiO2 paper has a porous structure originating from the layered pulp fiber network, with TiO2 powders scattered on the fiber matrix. Under UV irradiation, the TiO2 paper decomposed gaseous acetaldehyde more effectively than powdery TiO2 and a pulp/TiO2 mixture not in paper form. Scanning electron microscopy and mercury intrusion analysis revealed that the TiO2 paper had characteristic unique voids ca. 10 microm in diameter, which might have contributed to the improved photocatalytic performance. TiO2 paper composites having different void structures were prepared by using beaten pulp fibers with different degrees of freeness and/or ceramic fibers. The photodecomposition efficiency was affected by the void structure of the photocatalyst paper, and the initial degradation rate of acetaldehyde increased with an increase in the total pore volume of TiO2 paper. The paper voids presumably provided suitable conditions for TiO2 catalysis, resulting in higher photocatalytic performance by TiO2 paper than by TiO2 powder and a pulp/TiO2 mixture not in paper form.

  13. Study on voids of epoxy matrix composites sandwich structure parts

    Science.gov (United States)

    He, Simin; Wen, Youyi; Yu, Wenjun; Liu, Hong; Yue, Cheng; Bao, Jing

    2017-03-01

    Void is the most common tiny defect of composite materials. Porosity is closely related to composite structure property. The voids forming behaviour in the composites sandwich structural parts with the carbon fiber reinforced epoxy resin skins was researched by adjusting the manufacturing process parameters. The composites laminate with different porosities were prepared with the different process parameter. The ultrasonic non-destructive measurement method for the porosity was developed and verified through microscopic examination. The analysis results show that compaction pressure during the manufacturing process had influence on the porosity in the laminate area. Increasing the compaction pressure and compaction time will reduce the porosity of the laminates. The bond-line between honeycomb core and carbon fiber reinforced epoxy resin skins were also analyzed through microscopic examination. The mechanical properties of sandwich structure composites were studied. The optimization process parameters and porosity ultrasonic measurement method for composites sandwich structure have been applied to the production of the composite parts.

  14. Calculated Grain Size-Dependent Vacancy Supersaturation and its Effect on Void Formation

    DEFF Research Database (Denmark)

    Singh, Bachu Narain; Foreman, A. J. E.

    1974-01-01

    In order to study the effect of grain size on void formation during high-energy electron irradiations, the steady-state point defect concentration and vacancy supersaturation profiles have been calculated for three-dimensional spherical grains up to three microns in size. In the calculations...... of vacancy supersaturation as a function of grain size, the effects of internal sink density and the dislocation preference for interstitial attraction have been included. The computations show that the level of vacancy supersaturation achieved in a grain decreases with decreasing grain size. The grain size...... dependence of the maximum vacancy supersaturation in the centre of the grains is found to be very similar to the grain size dependence of the maximum void number density and void volume swelling measured in the central regions of austenitic stainless steel grains. This agreement reinforces the interpretation...

  15. Void space structure in carbonate deposits of the Voronezh Horizon in the Pripyat trough

    Energy Technology Data Exchange (ETDEWEB)

    Kazenkina, G.A.; Demidovich, L.A.

    1977-05-01

    Change characteristics in void space were identified by studying the void space of carbonate rock-collectors on model-counterparts and by petrographic studies. The rock in the anticline sections of local structures have the most complex structure. Mixed types of collectors predominate here. 1 table, 2 figures, 2 references.

  16. Fuzzy Reasoning to More Accurately Determine Void Areas on Optical Micrographs of Composite Structures

    Science.gov (United States)

    Dominguez, Jesus A.; Tate, Lanetra C.; Wright, M. Clara; Caraccio, Anne

    2013-12-01

    Accomplishing the best-performing composite matrix (resin) requires that not only the processing method but also the cure cycle generate low-void-content structures. If voids are present, the performance of the composite matrix will be significantly reduced. This is usually noticed by significant reductions in matrix-dominated properties, such as compression and shear strength. Voids in composite materials are areas that are absent of the composite components: matrix and fibers. The characteristics of the voids and their accurate estimation are critical to determine for high performance composite structures. One widely used method of performing void analysis on a composite structure sample is acquiring optical micrographs or Scanning Electron Microscope (SEM) images of lateral sides of the sample and retrieving the void areas within the micrographs/images using an image analysis technique. Segmentation for the retrieval and subsequent computation of void areas within the micrographs/images is challenging as the gray-scaled values of the void areas are close to the gray-scaled values of the matrix leading to the need of manually performing the segmentation based on the histogram of the micrographs/images to retrieve the void areas. The use of an algorithm developed by NASA and based on Fuzzy Reasoning (FR) proved to overcome the difficulty of suitably differentiate void and matrix image areas with similar gray-scaled values leading not only to a more accurate estimation of void areas on composite matrix micrographs but also to a faster void analysis process as the algorithm is fully autonomous.

  17. Fuzzy Reasoning to More Accurately Determine Void Areas on Optical Micrographs of Composite Structures

    Science.gov (United States)

    Dominquez, Jesus A.; Tate, Lanetra C.; Wright, M. Clara; Caraccio, Anne

    2013-01-01

    Accomplishing the best-performing composite matrix (resin) requires that not only the processing method but also the cure cycle generate low-void-content structures. If voids are present, the performance of the composite matrix will be significantly reduced. This is usually noticed by significant reductions in matrix-dominated properties, such as compression and shear strength. Voids in composite materials are areas that are absent of the composite components: matrix and fibers. The characteristics of the voids and their accurate estimation are critical to determine for high performance composite structures. One widely used method of performing void analysis on a composite structure sample is acquiring optical micrographs or Scanning Electron Microscope (SEM) images of lateral sides of the sample and retrieving the void areas within the micrographs/images using an image analysis technique. Segmentation for the retrieval and subsequent computation of void areas within the micrographs/images is challenging as the gray-scaled values of the void areas are close to the gray-scaled values of the matrix leading to the need of manually performing the segmentation based on the histogram of the micrographs/images to retrieve the void areas. The use of an algorithm developed by NASA and based on Fuzzy Reasoning (FR) proved to overcome the difficulty of suitably differentiate void and matrix image areas with similar gray-scaled values leading not only to a more accurate estimation of void areas on composite matrix micrographs but also to a faster void analysis process as the algorithm is fully autonomous.

  18. Structure-dependent behavior of stress-induced voiding in Cu interconnects

    Energy Technology Data Exchange (ETDEWEB)

    Wu Zhenyu, E-mail: wuzhenyu@xidian.edu.c [Key Laboratory of Ministry of Education for Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi' an 710071 (China); Yang Yintang; Chai Changchun; Li Yuejin; Wang Jiayou; Li Bin; Liu Jing [Key Laboratory of Ministry of Education for Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi' an 710071 (China)

    2010-05-03

    Stress modeling and cross-section failure analysis by focused-ion-beam have been used to investigate stress-induced voiding phenomena in Cu interconnects. The voiding mechanism and the effect of the interconnect structure on the stress migration have been studied. The results show that the most concentrated tensile stress appears and voids form at corners of vias on top surfaces of Cu M1 lines. A simple model of stress induced voiding in which vacancies arise due to the increase of the chemical potential under tensile stress and diffuse under the force of stress gradient along the main diffusing path indicates that stress gradient rather than stress itself determines the voiding rate. Cu interconnects with larger vias show less resistance to stress-induced voiding due to larger stress gradient at corners of vias.

  19. Structural control of void formation in dual phase steels

    DEFF Research Database (Denmark)

    Azuma, Masafumi

    measurements, tensile tests and hole-expansion tests. The initial microstructure and the deformed microstructure were characterized by means of scanning electron microscopy (SEM) and transmission electron microscopy (TEM). In situ tensile tests in a SEM were applied for direct observation of the void formation...

  20. Piezoelectric performance of fluor polymer sandwiches with different void structures

    Science.gov (United States)

    Lou, Kexing; Zhang, Xiaoqing; Xia, Zhongfu

    2012-06-01

    Film sandwiches, consisting of two outer layers of fluoroethylenepropylene and one middle layer of patterned porous polytetrafluoroethylene, were prepared by patterning and fusion bonding. Contact charging was conducted to render the films piezoelectric. The critical voltage to trigger air breakdown in the inner voids in the fabricated films was investigated. The piezoelectric d 33 coefficients were measured employing the quasistatic method and dielectric resonance spectrum. The results show that the critical voltage for air breakdown in the inner voids is associated with the void microstructure of the films. For the films with patterning factors of 0%, 25% and 44%, the critical values are 300, 230 and 230 kV/cm, respectively. With an increase in the patterning factor, both the piezoelectric d 33 coefficients determined from the dielectric resonance spectra and those determined from quasistatic measurements increase, which might be due to a decrease in Young's modulus for the films. The nonlinearity of d 33 becomes increasingly obvious as the patterning factor increases.

  1. An identification method for enclosed voids restriction in manufacturability design for additive manufacturing structures

    Science.gov (United States)

    Liu, Shutian; Li, Quhao; Chen, Wenjiong; Tong, Liyong; Cheng, Gengdong

    2015-06-01

    Additive manufacturing (AM) technologies, such as selective laser sintering (SLS) and fused deposition modeling (FDM), have become the powerful tools for direct manufacturing of complex parts. This breakthrough in manufacturing technology makes the fabrication of new geometrical features and multiple materials possible. Past researches on designs and design methods often focused on how to obtain desired functional performance of the structures or parts, specific manufacturing capabilities as well as manufacturing constraints of AM were neglected. However, the inherent constraints in AM processes should be taken into account in design process. In this paper, the enclosed voids, one type of manufacturing constraints of AM, are investigated. In mathematics, enclosed voids restriction expressed as the solid structure is simplyconnected. We propose an equivalent description of simply-connected constraint for avoiding enclosed voids in structures, named as virtual temperature method (VTM). In this method, suppose that the voids in structure are filled with a virtual heating material with high heat conductivity and solid areas are filled with another virtual material with low heat conductivity. Once the enclosed voids exist in structure, the maximum temperature value of structure will be very high. Based upon this method, the simplyconnected constraint is equivalent to maximum temperature constraint. And this method can be easily used to formulate the simply-connected constraint in topology optimization. The effectiveness of this description method is illustrated by several examples. Based upon topology optimization, an example of 3D cantilever beam is used to illustrate the trade-off between manufacturability and functionality. Moreover, the three optimized structures are fabricated by FDM technology to indicate further the necessity of considering the simply-connected constraint in design phase for AM.

  2. Modification of SRIM-calculated dose and injected ion profiles due to sputtering, injected ion buildup and void swelling

    Science.gov (United States)

    Wang, Jing; Toloczko, Mychailo B.; Bailey, Nathan; Garner, Frank A.; Gigax, Jonathan; Shao, Lin

    2016-11-01

    In radiation effects on materials utilizing self-ion irradiations, it is necessary to calculate the local displacement damage level and ion injection profile because of the short distance that self-ions travel in a material and because of the strong variation of displacement rate with depth in a specimen. The most frequently used tool for this is the software package called Stopping and Range of Ions in Matter (SRIM). A SRIM-calculated depth-dependent dose level is usually determined under the implicit assumption that the target does not undergo any significant changes in volume during the process, in particular SRIM ignores the effect of sputtering, injected ions, and void swelling on the redistribution of the dose and injected ion profiles. This approach become increasingly invalid as the ion fluence reaches ever higher levels, especially for low energy ion irradiations. The original surface is not maintained due to sputter-induced erosion, while within the irradiated region of the specimen, injected ions are adding material, and if void swelling is occurring, it is creating empty space. An iterative mathematical treatment of SRIM outputs to produce corrected dose and injected ion profiles based on these phenomenon and without regard to diffusion is presented along with examples of differences between SRIM-calculated values and corrected values over a range of typical ion energies. The intent is to provide the reader with a convenient tool for more accurately calculating dose and injected ion profiles for heavy-ion irradiations.

  3. Modification of SRIM-calculated dose and injected ion profiles due to sputtering, injected ion buildup and void swelling

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jing; Toloczko, Mychailo B.; Bailey, Nathan; Garner, Frank A.; Gigax, Jonathan; Shao, Lin

    2016-11-01

    In radiation effects on materials utilizing self-ion irradiations, it is necessary to calculate the local displacement damage level and ion injection profile because of the short distance that self-ions travel in a material and because of the strong variation of displacement rate with depth in a specimen. The most frequently used tool for this is the software package called Stopping and Range of Ions in Matter (SRIM). A SRIM-calculated depth-dependent dose level is usually determined under the implicit assumption that the target does not undergo any significant changes in volume during the process, in particular SRIM ignores the effect of sputtering, injected ions, and void swelling on the redistribution of the dose and injected atom profiles. This approach become increasingly invalid as the ion fluence reaches ever higher levels, especially for low energy ion irradiations. The original surface is not maintained due to sputter-induced erosion, while within the irradiated region of the specimen, injected ions are adding material, and if void swelling is occurring, it is creating empty space. An iterative mathematical treatment of SRIM outputs to produce corrected dose and injected atom profiles is presented along with examples differences between SRIM-calculated values and corrected values over a range of typical ion energies.

  4. Large scale structure simulations of inhomogeneous Lemaître-Tolman-Bondi void models

    Science.gov (United States)

    Alonso, David; García-Bellido, Juan; Haugbølle, Troels; Vicente, Julián

    2010-12-01

    We perform numerical simulations of large scale structure evolution in an inhomogeneous Lemaître-Tolman-Bondi (LTB) model of the Universe. We follow the gravitational collapse of a large underdense region (a void) in an otherwise flat matter-dominated Einstein-de Sitter model. We observe how the (background) density contrast at the center of the void grows to be of order one, and show that the density and velocity profiles follow the exact nonlinear LTB solution to the full Einstein equations for all but the most extreme voids. This result seems to contradict previous claims that fully relativistic codes are needed to properly handle the nonlinear evolution of large scale structures, and that local Newtonian dynamics with an explicit expansion term is not adequate. We also find that the (local) matter density contrast grows with the scale factor in a way analogous to that of an open universe with a value of the matter density ΩM(r) corresponding to the appropriate location within the void.

  5. The effect of form pressure on the air void structure of SCC

    DEFF Research Database (Denmark)

    Jensen, Mikkel Vibæk; Hasholt, Marianne Tange; Geiker, Mette Rica

    2005-01-01

    on the air void structure of hardened, air entrained SCC. The subject was examined through laboratory investigations of SCC with two different amounts of air entrainment. The condition in the form was simulated by using containers making it possible to cure concrete under various pressures corresponding...... structure may be estimated by using Boyle-Mariottes law. However, other conditions such as the form filling method might influence....

  6. Void Structures in Regularly Patterned ZnO Nanorods Grown with the Hydrothermal Method

    Directory of Open Access Journals (Sweden)

    Yu-Feng Yao

    2014-01-01

    Full Text Available The void structures and related optical properties after thermal annealing with ambient oxygen in regularly patterned ZnO nanrorod (NR arrays grown with the hydrothermal method are studied. In increasing the thermal annealing temperature, void distribution starts from the bottom and extends to the top of an NR in the vertical (c-axis growth region. When the annealing temperature is higher than 400°C, void distribution spreads into the lateral (m-axis growth region. Photoluminescence measurement shows that the ZnO band-edge emission, in contrast to defect emission in the yellow-red range, is the strongest under the n-ZnO NR process conditions of 0.003 M in Ga-doping concentration and 300°C in thermal annealing temperature with ambient oxygen. Energy dispersive X-ray spectroscopy data indicate that the concentration of hydroxyl groups in the vertical growth region is significantly higher than that in the lateral growth region. During thermal annealing, hydroxyl groups are desorbed from the NR leaving anion vacancies for reacting with cation vacancies to form voids.

  7. Void Dynamics

    Science.gov (United States)

    Padilla, Nelson D.; Paz, Dante; Lares, Marcelo; Ceccarelli, Laura; Lambas, Diego Garcí A.; Cai, Yan-Chuan; Li, Baojiu

    2016-10-01

    Cosmic voids are becoming key players in testing the physics of our Universe.Here we concentrate on the abundances and the dynamics of voids as these are among the best candidatesto provide information on cosmological parameters. Cai, Padilla & Li (2014)use the abundance of voids to tell apart Hu & Sawicki f(R) models from General Relativity. An interestingresult is that even though, as expected, voids in the dark matter field are emptier in f(R) gravity due to the fifth force expellingaway from the void centres, this result is reversed when haloes are used to find voids. The abundance of voids in this casebecomes even lower in f(R) compared to GR for large voids. Still, the differences are significant and thisprovides a way to tell apart these models. The velocity field differences between f(R) and GR, on the other hand, arethe same for halo voids and for dark matter voids.Paz et al. (2013), concentrate on the velocity profiles around voids. First they show the necessityof four parameters to describe the density profiles around voids given two distinct voidpopulations, voids-in-voids and voids-in-clouds. This profile is used to predict peculiar velocities around voids,and the combination of the latter with void density profiles allows the construction of modelvoid-galaxy cross-correlation functions with redshift space distortions. When these modelsare tuned to fit the measured correlation functions for voids and galaxies in the SloanDigital Sky Survey, small voids are found to be of the void-in-cloud type, whereas largerones are consistent with being void-in-void. This is a novel result that is obtaineddirectly from redshift space data around voids. These profiles can be used toremove systematics on void-galaxy Alcock-Pacinsky tests coming from redshift-space distortions.

  8. Void and precipitate structure in ion- and electron-irradiated ferritic alloys

    Science.gov (United States)

    Ohnuki, Soumei; Takahashi, Heishichiro; Takeyama, Taro

    1984-05-01

    Void formation and precipitation were investigated in Fe10Cr and Fe13Cr base alloys by 200 keV C + ion and 1 MeV electron irradiation. The ferritic alloys exhibited significant resistance to void swelling. In FeCr and FeCr-Si alloys, ion-irradiation produced the precipitates of M 23C 6 type. In the FeCrTi alloy, Ti-rich precipitates were formed with high number density on {100} plane. During electron-irradiation Fe-10Cr alloy, complex dislocation loops were produced with high number density, of which Burgers vector was mostly . EDX analysis showed slightly enrichment of chromium on dislocation loops. These results suggested that the stability of type dislocation structure at high dose is an important factor on good swelling resistance in the ferritic alloys, moreover, titanium addition will intensify the stability of the doslocations through the fine precipitation on dislocations.

  9. The VIMOS Public Extragalactic Redshift Survey: Measuring the growth rate of structure around cosmic voids

    CERN Document Server

    Hawken, A J; Iovino, A; Guzzo, L; Peacock, J A; de la Torre, S; Garilli, B; Bolzonella, M; Scodeggio, M; Abbas, U; Adami, C; Bottini, D; Cappi, A; Cucciati, O; Davidzon, I; Fritz, A; Franzetti, P; Krywult, J; Brun, V Le; Fevre, O Le; Maccagni, D; Małek, K; Marulli, F; Polletta, M; Pollo, A; Tasca, L A M; Tojeiro, R; Vergani, D; Zanichelli, A; Arnouts, S; Bel, J; Branchini, E; De Lucia, G; Ilbert, O; Moscardini, L; Percival, W J

    2016-01-01

    We identified voids in the completed VIMOS Public Extragalactic Redshift Survey (VIPERS), using an algorithm based on searching for empty spheres. We measured the cross-correlation between the centres of voids and the complete galaxy catalogue. The cross-correlation function exhibits a clear anisotropy in both VIPERS fields (W1 and W4), which is characteristic of linear redshift space distortions. By measuring the projected cross-correlation and then deprojecting it we are able to estimate the undistorted cross-correlation function. We propose that given a sufficiently well measured cross-correlation function one should be able to measure the linear growth rate of structure by applying a simple linear Gaussian streaming model for the redshift space distortions (RSD). Our study of voids in 306 mock galaxy catalogues mimicking the VIPERS fields would suggest that VIPERS is capable of measuring $\\beta$ with an error of around $25\\%$. Applying our method to the VIPERS data, we find a value for the redshift space ...

  10. Lithographic definition of channel and void structures in multilayer PZT microactuators

    Science.gov (United States)

    Rosqvist, Tobias; Johansson, Stefan A. I.

    1999-10-01

    We are investigating techniques to fabricate advanced microactuators cost efficiently and in particular to combine silicon microstructures with multilayer PZT microelements. Aiming at an increased freedom in design of multilayer PZT elements, various process steps to build channel and void structures in the actuator body are investigated. In a multilayer actuator, channels and voids can be used for transportation of fluids or to change transducer properties. A PZT green ceramic body is built with internal sacrificial structures defined using photolithography and patterned polymer foil and these structures are removed during binder burnout. In difference to conventional green tape lamination the technique used in the presented experiments, wet building, tends to planarize consecutive layers cast. This is particularly advantageous for high aspect ratio sacrificial structures. Results show that possible channel dimensions range from 10 micrometers up to above 200 micrometers . The lower channel dimension limitation is determined by the surface roughness of a cast green layer and the grain growth during sintering. No sagging of the channels is observed at the investigated channel dimensions. The mechanical and chemical stability of the sacrificial material during exposure to solvent and moderate heat is found to be important. The large scale manufacturing aspect of the investigated technique is also discussed.

  11. Void structure of concrete with superabsorbent polymers and its relation to frost resistance of concrete

    DEFF Research Database (Denmark)

    Hasholt, Marianne Tange; Jensen, Ole Mejlhede; Laustsen, Sara

    2013-01-01

    the difference between poor and satisfactory frost-resistance. Furthermore, the results indicate that voids created directly by SAP protect concrete against frost deterioration just like other air voids; if the concrete contains enough SAP voids, these alone can provide sufficient frost resistance. © 2013 RILEM....

  12. Structure in the 3D Galaxy Distribution. II. Voids and Watersheds of Local Maxima and Minima

    Science.gov (United States)

    Way, M. J.; Gazis, P. R.; Scargle, Jeffrey D.

    2015-01-01

    The major uncertainties in studies of the multi-scale structure of the universe arise not from observational errors but from the variety of legitimate definitions and detection methods for individual structures. To facilitate the study of these methodological dependencies, we have carried out 12 different analyses defining structures in various ways. This has been done in a purely geometrical way by utilizing the HOP algorithm as a unique parameter-free method of assigning groups of galaxies to local density maxima or minima. From three density estimation techniques (smoothing kernels, Bayesian blocks, and self-organizing maps) applied to three data sets (the Sloan Digital Sky Survey Data Release 7, the Millennium simulation, and randomly distributed points) we tabulate information that can be used to construct catalogs of structures connected to local density maxima and minima. We also introduce a void finder that utilizes a method to assemble Delaunay tetrahedra into connected structures and characterizes regions empty of galaxies in the source catalog.

  13. STRUCTURE IN THE 3D GALAXY DISTRIBUTION. II. VOIDS AND WATERSHEDS OF LOCAL MAXIMA AND MINIMA

    Energy Technology Data Exchange (ETDEWEB)

    Way, M. J. [Also at NASA Goddard Institute for Space Studies, 2880 Broadway, New York, NY 10025, USA. (United States); Gazis, P. R.; Scargle, Jeffrey D., E-mail: Michael.J.Way@nasa.gov, E-mail: PGazis@sbcglobal.net, E-mail: Jeffrey.D.Scargle@nasa.gov [NASA Ames Research Center, Space Science Division, Moffett Field, CA 94035 (United States)

    2015-01-20

    The major uncertainties in studies of the multi-scale structure of the universe arise not from observational errors but from the variety of legitimate definitions and detection methods for individual structures. To facilitate the study of these methodological dependencies, we have carried out 12 different analyses defining structures in various ways. This has been done in a purely geometrical way by utilizing the HOP algorithm as a unique parameter-free method of assigning groups of galaxies to local density maxima or minima. From three density estimation techniques (smoothing kernels, Bayesian blocks, and self-organizing maps) applied to three data sets (the Sloan Digital Sky Survey Data Release 7, the Millennium simulation, and randomly distributed points) we tabulate information that can be used to construct catalogs of structures connected to local density maxima and minima. We also introduce a void finder that utilizes a method to assemble Delaunay tetrahedra into connected structures and characterizes regions empty of galaxies in the source catalog.

  14. Modeling cosmic void statistics

    Science.gov (United States)

    Hamaus, Nico; Sutter, P. M.; Wandelt, Benjamin D.

    2016-10-01

    Understanding the internal structure and spatial distribution of cosmic voids is crucial when considering them as probes of cosmology. We present recent advances in modeling void density- and velocity-profiles in real space, as well as void two-point statistics in redshift space, by examining voids identified via the watershed transform in state-of-the-art ΛCDM n-body simulations and mock galaxy catalogs. The simple and universal characteristics that emerge from these statistics indicate the self-similarity of large-scale structure and suggest cosmic voids to be among the most pristine objects to consider for future studies on the nature of dark energy, dark matter and modified gravity.

  15. Void structure and density change of vanadium-base alloys irradiated in the dynamic helium charging experiment

    Energy Technology Data Exchange (ETDEWEB)

    Chung, H.M.; Nowicki, L.; Gazda, J. [Argonne National Lab., Chicago, IL (United States)] [and others

    1995-04-01

    The objective of this work is to determine void structure, distribution, and density changes of several promising vanadium-base alloys irradiated in the Dynamic Helium Charging Experiment (DHCE). Combined effects of dynamically charged helium and neutron damage on density change, void distribution, and microstructural evolution of V-4Cr-4Ti alloy have been determined after irradiation to 18-31 dpa at 425-600{degree}C in the DHCE, and the results compared with those from a non-DHCE in which helium generation was negligible.

  16. Dark matter in voids

    Science.gov (United States)

    Fong, Richard; Doroshkevich, Andrei G.; Turchaninov, Victor I.

    1995-07-01

    The theory of the formation of large-scale structure in the universe through the action of gravitational instability imply the existence of substantial amounts of baryonic dark matter, of the order of 50% of the total baryon content in the universe, in the ``voids'' or under-dense regions seen in the large-scale distribution of galaxies. We discuss also the large-scale structure of dark matter expected in voids and the present and future possibilities for the observation of this baryonic dark matter in ``voids.''

  17. Dark matter in voids

    Energy Technology Data Exchange (ETDEWEB)

    Fong, R. [Department of Physics, University of Durham, Durham, DH1 3LE (United Kingdom); Doroshkevich, A.G. [Keldysh Institute of Applied Mathematics, 125047 Moscow (Russian Federation)]|[Teoretical Astrophysics Centrum, Blegsdamsvej 17, Copenhagen DK 2100 (Denmark); Turchaninov, V.I. [Keldysh Institute of Applied Mathematics, 125047 Moscow (Russian Federation)

    1995-07-01

    The theory of the formation of large-scale structure in the universe through the action of gravitational instability imply the existence of substantial amounts of baryonic dark matter, of the order of 50% of the total baryon content in the universe, in the ``voids`` or under-dense regions seen in the large-scale distribution of galaxies. We discuss also the large-scale structure of dark matter expected in voids and the present and future possibilities for the observation of this baryonic dark matter in ``voids.`` {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

  18. Large Scale Structure in Absorption: Gas within and around Galaxy Voids

    CERN Document Server

    Tejos, Nicolas; Crighton, Neil H M; Theuns, Tom; Altay, Gabriel; Finn, Charles W

    2012-01-01

    We investigate the properties of the HI Ly-a absorption systems (Ly-a forest) within and around galaxy voids at z99% c.l.) of Ly-a systems at the edges of galaxy voids with respect to a random distribution, on ~5 h^{-1} Mpc scales. We find no significant difference in the number of systems inside voids with respect to the random expectation. We report differences between both column density (N_{HI}) and Doppler parameter (b_{HI}) distributions of Ly-a systems found inside and at the edge of galaxy voids at the >98% and >90% c.l. respectively. Low density environments (voids) have smaller values for both N_{HI} and b_{HI} than higher density ones (edges of voids). These trends are theoretically expected and also found in GIMIC, a state-of-the-art hydrodynamical simulation. Our findings are consistent with a scenario of at least three types of Ly-alpha: (1) containing embedded galaxies and so directly correlated with galaxies (referred as `halo-like'), (2) correlated with galaxies only because they lie in the s...

  19. ''The Incubation Period for Void Swelling and its Dependence on Temperature, Dose Rate, and Dislocation Structure Evolution''

    Energy Technology Data Exchange (ETDEWEB)

    Surh, M P; Sturgeon, J B; Wolfer, W G

    2002-06-13

    Void swelling in structural materials used for nuclear reactors is characterized by an incubation period whose duration largely determines the usefulness of the material for core components. Significant evolution of the dislocation and void microstructures that control radiation-induced swelling can occur during this period. Thus, a theory of incubation must treat time-dependent void nucleation in combination with dislocation evolution, in which the sink strengths of voids and dislocations change in concert. We present theoretical results for void nucleation and growth including the time-dependent, self-consistent coupling of point defect concentrations to the evolution of both void populations and dislocation density. Simulations show that the incubation radiation dose is a strong function of the starting dislocation density and of the dislocation bias factors for vacancy and interstitial absorption. Irradiation dose rate and temperature also affect the duration of incubation. The results are in general agreement with experiment for high purity metals.

  20. Impact behaviour of nylon-rubber blends: 6. Influence of structure on voiding processes; toughening mechanism

    NARCIS (Netherlands)

    Borggreve, R.J.M.; Gaymans, R.J.; Eichenwald, H.M.

    1989-01-01

    Dilatometry tests were performed on nylon-rubber blends with various rubber concentrations, particle sizes and types of impact modifier. Whereas rubber concentration and particle size do not affect the onset of voiding in the blends during a tensile test, the type of elastomer used has a considerabl

  1. Impact behaviour of nylon-rubber blends: 6. Influence of structure on voiding processes; toughening mechanism

    NARCIS (Netherlands)

    Borggreve, R.J.M.; Gaymans, R.J.; Eichenwald, H.M.

    1989-01-01

    Dilatometry tests were performed on nylon-rubber blends with various rubber concentrations, particle sizes and types of impact modifier. Whereas rubber concentration and particle size do not affect the onset of voiding in the blends during a tensile test, the type of elastomer used has a

  2. Geometry and scaling of cosmic voids

    CERN Document Server

    Gaite, Jose

    2008-01-01

    CONTEXT: Cosmic voids are observed in the distribution of galaxies and, to some extent, in the dark matter distribution. If these distributions have fractal geometry, it must be reflected in the geometry of voids; in particular, we expect scaling sizes of voids. However, this scaling is not well demonstrated in galaxy surveys yet. AIMS: Our objective is to understand the geometry of cosmic voids in relation to a fractal structure of matter. We intend to distinguish monofractal voids from multifractal voids, regarding their scaling properties. We plan to analyse voids in the distributions of mass concentrations (halos) in a multifractal and their relation to galaxy voids. METHODS: We make a statistical analysis of point distributions based on the void probability function and correlation functions. We assume that voids are spherical and devise a simple spherical void finder. For continuous mass distributions, we employ the methods of fractal geometry. We confirm the analytical predictions with numerical simula...

  3. Responsibility voids

    NARCIS (Netherlands)

    van Hees, M.V.B.P.M; Braham, Matthew

    We present evidence for the existence of 'responsibility voids' in committee decision-making, that is, the existence of situations where no member of a committee can individually be held morally responsible for the outcome. We analyse three types of reasons (causal, normative and epistemic) for the

  4. Global nuclear-structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, P.; Nix, J.R.

    1990-04-20

    The revival of interest in nuclear ground-state octupole deformations that occurred in the 1980's was stimulated by observations in 1980 of particularly large deviations between calculated and experimental masses in the Ra region, in a global calculation of nuclear ground-state masses. By minimizing the total potential energy with respect to octupole shape degrees of freedom in addition to {epsilon}{sub 2} and {epsilon}{sub 4} used originally, a vastly improved agreement between calculated and experimental masses was obtained. To study the global behavior and interrelationships between other nuclear properties, we calculate nuclear ground-state masses, spins, pairing gaps and {Beta}-decay and half-lives and compare the results to experimental qualities. The calculations are based on the macroscopic-microscopic approach, with the microscopic contributions calculated in a folded-Yukawa single-particle potential.

  5. CTF Void Drift Validation Study

    Energy Technology Data Exchange (ETDEWEB)

    Salko, Robert K. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Gosdin, Chris [Pennsylvania State Univ., University Park, PA (United States); Avramova, Maria N. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Gergar, Marcus [Pennsylvania State Univ., University Park, PA (United States)

    2015-10-26

    This milestone report is a summary of work performed in support of expansion of the validation and verification (V&V) matrix for the thermal-hydraulic subchannel code, CTF. The focus of this study is on validating the void drift modeling capabilities of CTF and verifying the supporting models that impact the void drift phenomenon. CTF uses a simple turbulent-diffusion approximation to model lateral cross-flow due to turbulent mixing and void drift. The void drift component of the model is based on the Lahey and Moody model. The models are a function of two-phase mass, momentum, and energy distribution in the system; therefore, it is necessary to correctly model the ow distribution in rod bundle geometry as a first step to correctly calculating the void distribution due to void drift.

  6. Exploring light extraction efficiency of InGaN LED by creating structured voids in substrate with a femtosecond laser

    Science.gov (United States)

    Wu, Shih-jeh; Tseng, Chun-Lung; Lu, Tsung-Sheng; Chen, Ying-Chieh; Tseng, Pei-Hsiang

    2017-02-01

    The applications of laser in processing of light-emitting diodes (LEDs) have become popular and inevitable. In this paper, we reported a complete fabrication process of InGaN LED involving a small modification of substrate by ultrafast laser. We created structured voids within the pattern sapphire substrate (PSS) with distributed Bragg reflector (DBR) on the backside by a tightly focused femtosecond laser. One or two passes of voids were aligned in rectangular grid shape and a study of different grid spacing was conducted. The wafers were stealth-diced by the same laser and mechanically cleaved after the on-wafer light output powers (LOP) are measured at 120 mA nominal current. The splitted chips are then undergone complete packaging process and LOP is measured again along with the electrical and irradiation properties. A raise of 1.35% of average on-wafer LOP is achieved at the optimal condition: 0.2 W total laser power for two passes of voids (grid spacing 40 μm) at focal depths set at 32 μm and 64 μm respectively from the backside. Also, the illumination efficiency is further improved by 4.59% after epoxy molding compound (EMC) packaging. The voids serve successfully as scattering or diffractive sources to reverse the stray photons in useful directions. Apart from the enhancement from both PSS and DBR there is still room for light extraction efficiency (LEE) improvement. The L-I-V relationship and diffusion angle are also presented.

  7. Comparison of MCNP4B and WIMS-AECL calculations of coolant-void-reactivity effects for uniform lattices of CANDU fuel

    Energy Technology Data Exchange (ETDEWEB)

    Kozier, K.S

    1999-05-01

    This paper compares the results of coolant-void reactivity (CVR) reactor-physics calculations performed using the Monte Carlo N-particle transport code, MCNP version 4B, with those obtained using Atomic Energy of Canada Limited's (AECL's) latest version of the Winfrith improved multigroup scheme (WIMS) code, WIMS-AECL version 2-5c. Cross sections derived from the evaluated nuclear data file version B-VI (ENDF/B-VI) are used for both the WIMS-AECL and MCNP4B calculations. The comparison is made for uniform lattices at room temperature containing either fresh natural uranium or mixed oxide (MOX) 37-element CANDU fuel. The MOX fuel composition corresponds roughly to that of irradiated CANDU fuel at a burnup of about 4500 MWd/tU. The level of agreement between the CVR predictions of WIMS-AECL and MCNP4B is studied as a function of lattice buckling (a measure of the curvature of the neutron-flux distribution) over the range from 0.0 to 4.1 m{sup -2} . For the cases studied, it is found that the absolute k values calculated by WIMS-AECL are higher than those of MCNP4B by several mk (1 mk is a change of 0.001 in k), amounts that depend on the fuel type being modelled and the particular cross-section data used. However, the agreement between WIMS-AECL and MCNP4B is much better for the CVR (i.e., the {delta}k on coolant voiding), and is relatively insensitive to the fuel type. (author)

  8. Comparison of MCNP4B and WIMS-AECL calculations of coolant-void-reactivity effects for uniform lattices of CANDU fuel

    Energy Technology Data Exchange (ETDEWEB)

    Kozier, K.S. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada)

    1999-07-01

    This paper compares the results of coolant-void reactivity (CVR) reactor-physics calculations performed using the Monte Carlo N-particle transport code, MCNP version 4B, with those obtained using Atomic Energy of Canada Limited's (AECL's) latest version of the Winfrith improved multigroup scheme (WIMS) code, WIMS-AECL version 2-5c. Cross sections derived from the evaluated nuclear data file version B-VT (ENDF/B-VI) are used for both the WIMS-AECL and MCNP4B calculations. The comparison is made for uniform lattices at room temperature containing either fresh natural uranium or mixed oxide (MOX) 37-element CANDU fuel. The MOX fuel composition corresponds roughly to that of irradiated CANDU fuel at a burnup of about 4500 MWd/tU. The level of agreement between the CVR predictions of WIMS-AECL and MCNP4B is studied as a function of lattice buckling (a measure of the curvature of the neutron-flux distribution) over the range from 0.0 to 4.1 m{sup -2}. For the cases studied, it is found that the absolute keff values calculated by WIMS-AECL are higher than those of MCNP4B by several mk (1 mk is a change of 0.001 in keff), amounts that depend on the fuel type being modelled and the particular cross-section data used. However, the agreement between WIMS-AECL and MCNP4B is much better for the CVR (i.e., the {delta}keff on coolant voiding), and is relatively insensitive to the fuel type. (author)

  9. Calculation of strange star structure

    Directory of Open Access Journals (Sweden)

    GH Bordbar

    2009-12-01

    Full Text Available In this paper, we have considered that the strange-star consists of quark matter from its center to surface. For quark matter, we have used two models, the MIT bag model and string-flip like model. In the bag model, the energy of the system has been considered the kinetic energy of the particles of system in addition to a constant B. We have considered two states for B, one of them is constant and the other one is density dependent. The second state has been obtained from the recent Cern data from quark-geleon plasma formation. In string-flip like model, the energy of the particles of the system has been obtained from the Schrodinger equation, where the Hamiltonian has been considered the sum of kinetic and potential energies. The potential in Hamiltonian is the general potential which depends on density that is the block potential. In the String-flip like model, the block potential is linear or square functions of the relative distance between two quarks. We have also obtained the equation of state of quark matter for all considered cases. Finally, we have computed the structure of the quark star using our equations of state.

  10. Investigations on Void Formation in Composite Molding Processes and Structural Damping in Fiber-Reinforced Composites with Nanoscale Reinforcements

    Science.gov (United States)

    DeValve, Caleb Joshua

    Fiber-reinforced composites (FRCs) offer a stronger and lighter weight alternative to traditional materials used in engineering components such as wind turbine blades and rotorcraft structures. Composites for these applications are often fabricated using liquid molding techniques, such as injection molding or resin transfer molding. One significant issue during these processing methods is void formation due to incomplete wet-out of the resin within the fiber preform, resulting in discontinuous material properties and localized failure zones in the material. A fundamental understanding of the resin evolution during processing is essential to designing processing conditions for void-free filling, which is the first objective of the dissertation. Secondly, FRCs used in rotorcraft experience severe vibrational loads during service, and improved damping characteristics of the composite structure are desirable. To this end, a second goal is to explore the use of matrix-embedded nanoscale reinforcements to augment the inherent damping capabilities in FRCs. The first objective is addressed through a computational modeling and simulation of the infiltrating dual-scale resin flow through the micro-architectures of woven fibrous preforms, accounting for the capillary effects within the fiber bundles. An analytical model is developed for the longitudinal permeability of flow through fibrous bundles and applied to simulations which provide detailed predictions of local air entrapment locations as the resin permeates the preform. Generalized design plots are presented for predicting the void content and processing time in terms of the Capillary and Reynolds Numbers governing the molding process. The second portion of the research investigates the damping enhancement provided to FRCs in static and rotational configurations by different types and weight fractions of matrix-embedded carbon nanotubes (CNTs) in high fiber volume fraction composites. The damping is measured using

  11. Fabrication of GaN structures with embedded network of voids using pillar patterned GaN templates

    Science.gov (United States)

    Svensk, O.; Ali, M.; Riuttanen, L.; Törmä, P. T.; Sintonen, S.; Suihkonen, S.; Sopanen, M.; Lipsanen, H.

    2013-05-01

    In this paper we report on the MOCVD growth and characterization of GaN structures and InGaN single quantum wells grown on pillar patterned GaN/sapphire templates. During the regrowth a network of voids was intentionally formed at the interface of sapphire substrate and GaN epitaxial layer. The regrowth process was found to decrease the threading dislocation density of the overgrown layer. The quantum well sample grown on patterned template showed significantly higher optical output in photoluminescence measurements compared to the reference sample with identical internal quantum efficiency characteristics. We attribute the increase to enhanced light extraction efficiency caused by strong scattering and redirection of light from the scattering elements.

  12. Atomic Structure Calculations for Neutral Oxygen

    OpenAIRE

    Norah Alonizan; Rabia Qindeel; Nabil Ben Nessib

    2016-01-01

    Energy levels and oscillator strengths for neutral oxygen have been calculated using the Cowan (CW), SUPERSTRUCTURE (SS), and AUTOSTRUCTURE (AS) atomic structure codes. The results obtained with these atomic codes have been compared with MCHF calculations and experimental values from the National Institute of Standards and Technology (NIST) database.

  13. HectoMAP and Horizon Run 4: Dense Structures and Voids in the Real and Simulated Universe

    CERN Document Server

    Hwang, Ho Seong; Park, Changbom; Fabricant, Daniel G; Kurtz, Michael J; Rines, Kenneth J; Kim, Juhan; Diaferio, Antonaldo; Zahid, H Jabran; Berlind, Perry; Calkins, Michael; Tokarz, Susan; Moran, Sean

    2016-01-01

    HectoMAP is a dense redshift survey of red galaxies covering a 53 $deg^{2}$ strip of the northern sky. HectoMAP is 97\\% complete for galaxies with $r1.0$, and $(r-i)>0.5$. The survey enables tests of the physical properties of large-scale structure at intermediate redshift against cosmological models. We use the Horizon Run 4, one of the densest and largest cosmological simulations based on the standard $\\Lambda$ Cold Dark Matter ($\\Lambda$CDM) model, to compare the physical properties of observed large-scale structures with simulated ones in a volume-limited sample covering 8$\\times10^6$ $h^{-3}$ Mpc$^3$ in the redshift range $0.22structures agree well with the simulated ones. Observations and simulations also agree for the volume and size distributions of under-dense structures, voids. The ...

  14. A molecular dynamics study of void initiation and growth in monocrystalline and nanocrystalline copper

    Science.gov (United States)

    Traiviratana, Sirirat

    MD simulations in monocrystalline and nanocrystalline copper were carried out with LAMMPS to reveal void growth mechanisms. The specimens were subjected to both tensile uniaxial and hydrostatic strains; the results confirm that the emission of (shear) loops is the primary mechanism of void growth. The expansion of the loops and their cross slip leads to the severely work hardened layer surrounding a growing void. Calculations were carried out on voids with different sizes, and a size dependence of the stress response to emitted dislocations was observed, in disagreement with the Gurson model [1] which is scale independent. The growth of voids simulated by MD is compared with the Cocks-Ashby constitutive model and significant agreement is found. The density of geometrically-necessary dislocations as a function of void size is calculated based on the emission of shear loops and their outward propagation. Calculations were also carried out for a void at the interface between two grains sharing a tilt boundary. The results show similar dislocation behaviors. A code that uses Voronoi tessellation for constructing nanocrystalline structures was developed and used to prepare the structures for simulations. Nanocrystal simulations reveal grain sliding and grain rotation as the nanocrystal deformed. Voids were nucleated at grain junctions and grew to coalescence as dislocations accommodated the material transfer. A code that can be used during post-processing to extract useful dislocation information from MD simulation data was partially developed and proved the feasibility of automatically analyzing dislocations.

  15. Testing Gravity using Void Profiles

    Science.gov (United States)

    Cai, Yan-Chuan; Padilla, Nelson; Li, Baojiu

    2016-10-01

    We investigate void properties in f(R) models using N-body simulations, focusing on their differences from General Relativity (GR) and their detectability. In the Hu-Sawicki f(R) modified gravity (MG) models, the halo number density profiles of voids are not distinguishable from GR. In contrast, the same f(R) voids are more empty of dark matter, and their profiles are steeper. This can in principle be observed by weak gravitational lensing of voids, for which the combination of a spectroscopic redshift and a lensing photometric redshift survey over the same sky is required. Neglecting the lensing shape noise, the f(R) model parameter amplitudes fR0=10-5 and 10-4 may be distinguished from GR using the lensing tangential shear signal around voids by 4 and 8 σ for a volume of 1 (Gpc/h)3. The line-of-sight projection of large-scale structure is the main systematics that limits the significance of this signal for the near future wide angle and deep lensing surveys. For this reason, it is challenging to distinguish fR0=10-6 from GR. We expect that this can be overcome with larger volume. The halo void abundance being smaller and the steepening of dark matter void profiles in f(R) models are unique features that can be combined to break the degeneracy between fR0 and σ8.

  16. Low void content autoclave molded titanium alloy and polyimide graphite composite structures.

    Science.gov (United States)

    Vaughan, R. W.; Jones, R. J.; Creedon, J. F.

    1972-01-01

    This paper discusses a resin developed for use in autoclave molding of polyimide graphite composite stiffened, titanium alloy structures. Both primary and secondary bonded structures were evaluated that were produced by autoclave processing. Details of composite processing, adhesive formulary, and bonding processes are provided in this paper, together with mechanical property data for structures. These data include -65 F, room temperature, and 600 F shear strengths; strength retention after aging; and stress rupture properties at 600 F under various stress levels for up to 1000 hours duration. Typically, shear strengths in excess of 16 ksi at room temperature with over 60% strength retention at 600 F were obtained with titanium alloy substrates.

  17. Structure in the 3D Galaxy Distribution: II. Voids and Watersheds of Local Maxima and Minima

    CERN Document Server

    Way, M J; Scargle, Jeffrey D

    2014-01-01

    The major uncertainties in studies of the multi-scale structure of the Universe arise not from observational errors but from the variety of legitimate definitions and detection methods for individual structures. To facilitate the study of these methodological dependencies we have carried out 12 different analyses defining structures in various ways. This has been done in a purely geometrical way by utilizing the HOP algorithm as a unique parameter-free method of assigning groups of galaxies to local density maxima or minima. From three density estimation techniques (smoothing kernels, Bayesian Blocks and self organizing maps) applied to three data sets (the Sloan Digital Sky Survey Data Release 7, the Millennium Simulation and randomly distributed points) we tabulate information that can be used to construct catalogs of structures connected to local density maxima and minima. The resulting sizes follow continuous multi-scale distributions with no indication of the presence of a discrete hierarchy. We also int...

  18. Multigrid Methods in Electronic Structure Calculations

    CERN Document Server

    Briggs, E L; Bernholc, J

    1996-01-01

    We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all length scales, thereby permitting efficient calculations for ill-conditioned systems with long length scales or high energy cut-offs. We discuss specific implementations of multigrid and real-space algorithms for electronic structure calculations, including an efficient multigrid-accelerated solver for Kohn-Sham equations, compact yet accurate discretization schemes for the Kohn-Sham and Poisson equations, optimized pseudo\\-potentials for real-space calculations, efficacious computation of ionic forces, and a complex-wavefunction implementation for arbitrary sampling of the Brillioun zone. A particular strength of a real-space multigrid approach is its ready adaptability to massively parallel computer architectures, and we present an implementation for the Cray-T3D with essen...

  19. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission in the Lan...

  20. Computerized voiding diary.

    Science.gov (United States)

    Rabin, J M; McNett, J; Badlani, G H

    1993-01-01

    An electronic, computerized voiding diary, "Compu-Void" (patent pending) was developed in order to simplify, augment, and automate patients' recording of bladder symptomatology. A voiding diary as a tool has the potential to provide essential information for a more complete diagnostic and therefore therapeutic picture for each patient. Two major problems with the standard written voiding diary have been a lack of patient compliance and the limited amount of information it garners. Twenty-five women with various types of voiding dysfunctions were compared to twenty-five age and parity-matched control women in order to determine patient preferences of the Compu-Void when compared to the standard written voiding diary, compliance with each method, and amount and quality of information obtained with each method. Over 90% of subjects and over 70% of control group patients preferred the Compu-Void over the written diary (P Compu-Void exceeded that obtained with the written method.

  1. Remote sensing of voids in large concrete structures: runways, taxiways, bridges, and building walls and roofs

    Science.gov (United States)

    Weil, Gary J.

    1998-10-01

    Maintenance of our world's infrastructure presents many unique challenges. Engineering and maintenance personnel must maintain around the clock service to millions of people each year while maintaining millions of cubic meters of concrete distributed throughout facilities. This infrastructure includes runways, taxiways, roadways, walkways, bridges, building walls and roofs. Presently only a limited number of accurate and economical techniques exist to test this myriad of concrete structures for integrity and safety as well as insure that they meet original design specifications. Remote sensing, non-destructive testing techniques, such as Infrared Thermography, Ground Penetrating Radar, Magnetometer and Pachometer, measure physical properties affected by the various materials and conditions found within, and under, concrete infrastructure. These techniques have established reputations for accurate investigations of concrete anomalies. This paper will review the applications of different non- destructive testing techniques on many concrete infrastructure components.

  2. The Development of Voiding

    DEFF Research Database (Denmark)

    Olsen, Lars Henning

    2011-01-01

    The thesis addresses some new aspeccts in the development of voiding function from midgestation into early childhood.......The thesis addresses some new aspeccts in the development of voiding function from midgestation into early childhood....

  3. The Void Galaxy Survey

    CERN Document Server

    van de Weygaert, R; Platen, E; Beygu, B; van Gorkom, J H; van der Hulst, J M; Aragon-Calvo, M A; Peebles, P J E; Jarrett, T; Rhee, G; Kovac, K; Yip, C -W

    2011-01-01

    The Void Galaxy Survey (VGS) is a multi-wavelength program to study $\\sim$60 void galaxies. Each has been selected from the deepest interior regions of identified voids in the SDSS redshift survey on the basis of a unique geometric technique, with no a prior selection of intrinsic properties of the void galaxies. The project intends to study in detail the gas content, star formation history and stellar content, as well as kinematics and dynamics of void galaxies and their companions in a broad sample of void environments. It involves the HI imaging of the gas distribution in each of the VGS galaxies. Amongst its most tantalizing findings is the possible evidence for cold gas accretion in some of the most interesting objects, amongst which are a polar ring galaxy and a filamentary configuration of void galaxies. Here we shortly describe the scope of the VGS and the results of the full analysis of the pilot sample of 15 void galaxies.

  4. Supplemental topics on voids

    Energy Technology Data Exchange (ETDEWEB)

    Rood, H.J.

    1988-09-01

    Several topics concerning voids are presented, supplementing the report of Rood (1988). The discovery of the Coma supercluster and void and the recognition of the cosmological significance of superclusters and voids are reviewed. Galaxy redshift surveys and redshift surveys for the Abell clusters and very distant objects are discussed. Solar system and extragalactic dynamics are examined. Also, topics for future observational research on voids are recommended. 50 references.

  5. Isogeometric analysis in electronic structure calculations

    CERN Document Server

    Cimrman, Robert; Kolman, Radek; Tůma, Miroslav; Vackář, Jiří

    2016-01-01

    In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as Hellman-Feynman forces, require, because of practical computational reasons, the discretized charge density and wave functions having continuous second derivatives in the whole solution domain. We describe an application of isogeometric analysis (IGA), a spline modification of finite element method (FEM), to achieve the required continuity. The novelty of our approach is in employing the technique of B\\'ezier extraction to add the IGA capabilities to our FEM based code for ab-initio calculations of electronic states of non-periodic systems within the density-functional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.

  6. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  7. Lattice QCD Calculation of Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Keh-Fei [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy; Draper, Terrence [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy

    2016-08-30

    It is emphasized in the 2015 NSAC Long Range Plan that "understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, πNN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs, the strangeness and charmness, the meson mass

  8. Lattice QCD Calculation of Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Keh-Fei; Draper, Terrence

    2016-08-30

    It is emphasized in the 2015 NSAC Long Range Plan [1] that \\understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out rst-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large scale computer simulation. We started out by calculating the nucleon form factors { electromagnetic [2], axial-vector [3], NN [4], and scalar [5] form factors, the quark spin contribution [6] to the proton spin, the strangeness magnetic moment [7], the quark orbital angular momentum [8], the quark momentum fraction [9], and the quark and glue decomposition of the proton momentum and angular momentum [10]. These rst round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical e ects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge con gurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations [11, 12]. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at 300 MeV and obtained the strange form factors [13], charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs [14], the strangeness and charmness [15], the

  9. Cosmology with void-galaxy correlations.

    Science.gov (United States)

    Hamaus, Nico; Wandelt, Benjamin D; Sutter, P M; Lavaux, Guilhem; Warren, Michael S

    2014-01-31

    Galaxy bias, the unknown relationship between the clustering of galaxies and the underlying dark matter density field is a major hurdle for cosmological inference from large-scale structure. While traditional analyses focus on the absolute clustering amplitude of high-density regions mapped out by galaxy surveys, we propose a relative measurement that compares those to the underdense regions, cosmic voids. On the basis of realistic mock catalogs we demonstrate that cross correlating galaxies and voids opens up the possibility to calibrate galaxy bias and to define a static ruler thanks to the observable geometric nature of voids. We illustrate how the clustering of voids is related to mass compensation and show that volume-exclusion significantly reduces the degree of stochasticity in their spatial distribution. Extracting the spherically averaged distribution of galaxies inside voids from their cross correlations reveals a remarkable concordance with the mass-density profile of voids.

  10. A Dual Conductance Sensor for Simultaneous Measurement of Void Fraction and Structure Velocity of Downward Two-Phase Flow in a Slightly Inclined Pipe

    Directory of Open Access Journals (Sweden)

    Yeon-Gun Lee

    2017-05-01

    Full Text Available In this study, a new and improved electrical conductance sensor is proposed for application not only to a horizontal pipe, but also an inclined one. The conductance sensor was designed to have a dual layer, each consisting of a three-electrode set to obtain two instantaneous conductance signals in turns, so that the area-averaged void fraction and structure velocity could be measured simultaneously. The optimum configuration of the electrodes was determined through numerical analysis, and the calibration curves for stratified and annular flow were obtained through a series of static experiments. The fabricated conductance sensor was applied to a 45 mm inner diameter U-shaped downward inclined pipe with an inclination angle of 3° under adiabatic air-water flow conditions. In the tests, the superficial velocities ranged from 0.1 to 3.0 m/s for water and from 0.1 to 18 m/s for air. The obtained mean void fraction and the structure velocity from the conductance sensor were validated against the measurement by the wire-mesh sensor and the cross-correlation technique for the visualized images, respectively. The results of the flow regime classification and the corresponding time series of the void fraction at a variety of flow velocities were also discussed.

  11. A Dual Conductance Sensor for Simultaneous Measurement of Void Fraction and Structure Velocity of Downward Two-Phase Flow in a Slightly Inclined Pipe.

    Science.gov (United States)

    Lee, Yeon-Gun; Won, Woo-Youn; Lee, Bo-An; Kim, Sin

    2017-05-08

    In this study, a new and improved electrical conductance sensor is proposed for application not only to a horizontal pipe, but also an inclined one. The conductance sensor was designed to have a dual layer, each consisting of a three-electrode set to obtain two instantaneous conductance signals in turns, so that the area-averaged void fraction and structure velocity could be measured simultaneously. The optimum configuration of the electrodes was determined through numerical analysis, and the calibration curves for stratified and annular flow were obtained through a series of static experiments. The fabricated conductance sensor was applied to a 45 mm inner diameter U-shaped downward inclined pipe with an inclination angle of 3° under adiabatic air-water flow conditions. In the tests, the superficial velocities ranged from 0.1 to 3.0 m/s for water and from 0.1 to 18 m/s for air. The obtained mean void fraction and the structure velocity from the conductance sensor were validated against the measurement by the wire-mesh sensor and the cross-correlation technique for the visualized images, respectively. The results of the flow regime classification and the corresponding time series of the void fraction at a variety of flow velocities were also discussed.

  12. Vacancy or not: An insight on the intrinsic vacancies in rocksalt-structured GeSbTe alloys from ab initio calculations

    Science.gov (United States)

    Zhou, J.; Sun, Z.; Pan, Y.; Song, Z.; Ahuja, R.

    2011-07-01

    Rocksalt-structured GeSbTe (GST) phase-change materials contain significant amounts of intrinsic vacancies at one sublattice. On the basis of ab initio total energy calculations, we have shown that the so-called intrinsic vacancies result from geometrical voids that originate from packing spaces for lone pairs of electrons tightly bound to specific Te layers where a weak bonding exists. The existence of such geometrical voids is concomitant with a narrow band gap. The present results will shed new insights on the intrinsic vacancies in rocksalt-structured GST.

  13. A new geometrical approach to void statistics

    CERN Document Server

    Werner, M C

    2014-01-01

    Modelling cosmic voids as spheres in Euclidean space, the notion of a de-Sitter configuration space is introduced. It is shown that a uniform distribution over this configuration space yields a power-law approximating the void size distribution in an intermediate range of volumes, as well as an estimate for the fractal dimension of the large scale structure.

  14. VIDE: The Void IDentification and Examination toolkit

    CERN Document Server

    Sutter, P M; Hamaus, Nico; Pisani, Alice; Wandelt, Benjamin D; Warren, Michael S; Villaescusa-Navarro, Francisco; Zivick, Paul; Mao, Qingqing; Thompson, Benjamin B

    2014-01-01

    We present VIDE, the Void IDentification and Examination toolkit, an open-source Python/C++ code for finding cosmic voids in galaxy redshift surveys and N-body simulations, characterizing their properties, and providing a platform for more detailed analysis. At its core, VIDE uses a greatly enhanced version of ZOBOV (Neyinck 2008) to calculate a Voronoi tessellation for estimating the density field and a watershed transform to construct voids. The watershed levels are used to place voids in a hierarchical tree. VIDE provides significant additional functionality for both pre- and post-processing: for example, VIDE can work with volume- or magnitude-limited galaxy samples with arbitrary survey geometries, or dark matter particles or halo catalogs in a variety of common formats. It can also randomly subsample inputs and includes a Halo Occupation Distribution model for constructing mock galaxy populations. VIDE outputs a summary of void properties in plain ASCII, and provides a Python API to perform many analysi...

  15. Cosmic voids and void lensing in the Dark Energy Survey Science Verification data

    Energy Technology Data Exchange (ETDEWEB)

    Sánchez, C.; Clampitt, J.; Kovacs, A.; Jain, B.; García-Bellido, J.; Nadathur, S.; Gruen, D.; Hamaus, N.; Huterer, D.; Vielzeuf, P.; Amara, A.; Bonnett, C.; DeRose, J.; Hartley, W. G.; Jarvis, M.; Lahav, O.; Miquel, R.; Rozo, E.; Rykoff, E. S.; Sheldon, E.; Wechsler, R. H.; Zuntz, J.; Abbott, T. M. C.; Abdalla, F. B.; Annis, J.; Benoit-Lévy, A.; Bernstein, G. M.; Bernstein, R. A.; Bertin, E.; Brooks, D.; Buckley-Geer, E.; Rosell, A. Carnero; Kind, M. Carrasco; Carretero, J.; Crocce, M.; Cunha, C. E.; D' Andrea, C. B.; da Costa, L. N.; Desai, S.; Diehl, H. T.; Dietrich, J. P.; Doel, P.; Evrard, A. E.; Neto, A. Fausti; Flaugher, B.; Fosalba, P.; Frieman, J.; Gaztanaga, E.; Gruendl, R. A.; Gutierrez, G.; Honscheid, K.; James, D. J.; Krause, E.; Kuehn, K.; Lima, M.; Maia, M. A. G.; Marshall, J. L.; Melchior, P.; Plazas, A. A.; Reil, K.; Romer, A. K.; Sanchez, E.; Schubnell, M.; Sevilla-Noarbe, I.; Smith, R. C.; Soares-Santos, M.; Sobreira, F.; Suchyta, E.; Tarle, G.; Thomas, D.; Walker, A. R.; Weller, J.

    2016-10-26

    Galaxies and their dark matter halos populate a complicated filamentary network around large, nearly empty regions known as cosmic voids. Cosmic voids are usually identified in spectroscopic galaxy surveys, where 3D information about the large-scale structure of the Universe is available. Although an increasing amount of photometric data is being produced, its potential for void studies is limited since photometric redshifts induce line-of-sight position errors of $\\sim50$ Mpc/$h$ or more that can render many voids undetectable. In this paper we present a new void finder designed for photometric surveys, validate it using simulations, and apply it to the high-quality photo-$z$ redMaGiC galaxy sample of the Dark Energy Survey Science Verification (DES-SV) data. The algorithm works by projecting galaxies into 2D slices and finding voids in the smoothed 2D galaxy density field of the slice. Fixing the line-of-sight size of the slices to be at least twice the photo-$z$ scatter, the number of voids found in these projected slices of simulated spectroscopic and photometric galaxy catalogs is within 20% for all transverse void sizes, and indistinguishable for the largest voids of radius $\\sim 70$ Mpc/$h$ and larger. The positions, radii, and projected galaxy profiles of photometric voids also accurately match the spectroscopic void sample. Applying the algorithm to the DES-SV data in the redshift range $0.2voids with comoving radii spanning the range 18-120 Mpc/$h$, and carry out a stacked weak lensing measurement. With a significance of $4.4\\sigma$, the lensing measurement confirms the voids are truly underdense in the matter field and hence not a product of Poisson noise, tracer density effects or systematics in the data. It also demonstrates, for the first time in real data, the viability of void lensing studies in photometric surveys.

  16. Voiding dysfunction - A review

    Directory of Open Access Journals (Sweden)

    Sripathi V

    2005-01-01

    Full Text Available In a child who is toilet trained the sudden onset of daytime wetting with frequency or urgency is alarming to the parents. Initially this subject was subdivided into a number of descriptive clinical conditions which led to a lot of confusion in recognition and management. Subsequently, the term elimination dysfunction was coined by Stephen Koff to emphasise the association between recurrent urinary infection, wetting, constipation and bladder overactivity. From a urodynamic point of view, in voiding dysfunction, there is either detrusor overactivity during bladder filling or dyssynergic action between the detrusor and the external sphincter during voiding. Identifying a given condition as a ′filling phase dysfunction′ or ′voiding phase dysfunction′ helps to provide appropriate therapy. Objective clinical criteria should be used to define voiding dysfunction. These include bladder wall thickening, large capacity bladder and infrequent voiding, bladder trabeculation and spinning top deformity of the urethra and a clinically demonstrated Vincent′s curtsy. The recognition and treatment of constipation is central to the adequate treatment of voiding dysfunction. Transcutaneous electric nerve stimuation for the treatment of detrusor overactivity, biofeedback with uroflow EMG to correct dyssynergic voiding, and behavioral therapy all serve to correct voiding dysfunction in its early stages. In established neurogenic bladder disease the use of Botulinum Toxin A injections into the detrusor or the external sphincter may help in restoring continence especially in those refractory to drug therapy. However in those children in whom the upper tracts are threatened, augmentation of the bladder may still be needed.

  17. The sparkling Universe: a scenario for cosmic void motions

    Science.gov (United States)

    Ceccarelli, Laura; Ruiz, Andrés N.; Lares, Marcelo; Paz, Dante J.; Maldonado, Victoria E.; Luparello, Heliana E.; Garcia Lambas, Diego

    2016-10-01

    Cosmic voids are prominent features of the Universe, encoding relevant information of the growth and evolution of structure through their dynamics. Here, we perform a statistical study of the global motion of cosmic voids using both a numerical simulation and observational data. Their relation to large-scale mass flows and the physical effects that drive those motions. We analyse the bulk motions of voids, finding void mean bulk velocities in the range 300-400 km s-1, depending on void size and the large-scale environment. Statistically, small voids move faster, and voids in relatively higher density environments have higher bulk velocities. Also, we find large-scale overdensities (underdensities) along (opposite to) the void motion direction, suggesting that void motions respond to a pull-push mechanism. Our analysis suggests that their relative motions are generated by large-scale density fluctuations. In agreement with linear theory, voids embedded in low (high) density regions mutually recede (attract) each other, providing the general mechanism to understand the bimodal behaviour of void motions. We have also inferred void motions in the Sloan Digital Sky Survey using linear theory, finding that their estimated motions are in qualitatively agreement with the results of the simulation. Our results suggest a scenario of galaxies and galaxy systems flowing away from void centres with the additional, and more relevant, contribution of the void bulk motion to the total velocity.

  18. In search of empty places: Voids in the distribution of galaxies

    Science.gov (United States)

    Bucklein, Brian K.

    2010-12-01

    We investigate several techniques to identify voids in the galaxy distribution of matter in the universe. We utilize galaxy number counts as a function of apparent magnitude and Wolf plots to search a two- or three-dimensional data set in a pencil-beam fashion to locate voids within the field of view. The technique is able to distinguish between voids that represent simply a decrease in density as well as those that show a build up of galaxies on the front or back side of the void. This method turns out to be primarily useable only at relatively short range (out to about 200 Mpc). Beyond this distance, the characteristics indicating a void become increasingly difficult to separate from the statistical background noise. We apply the technique to a very simplified model as well as to the Millennium Run dark matter simulation. We then compare results with those obtained on the Sloan Digital Sky Survey. We also created the Watershed Void Examiner (WaVE) which treats densities in a fashion similar to elevation on a topographical map, and then we allow the "terrain" to flood. The flooded low-lying regions are identified as voids, which are allowed to grow and merge as the level of flooding becomes higher (the overdensity threshold increases). Void statistics can be calculated for each void. We also determine that within the Millennium Run semi-analytic galaxy catalog, the walls that separate the voids are permeable at a scale of 4 Mpc. For each resolution that we tested, there existed a characteristic density at which the walls could be penetrated, allowing a single void to grow to dominate the volume. With WaVE, we are able to get comparable results to those previously published, but often with fewer choices of parameters that could bias the results. We are also able to determine the the density at which the number of voids peaks for different resolutions as well as the expected number of void galaxies. The number of void galaxies is amazingly consistent at an

  19. Void Coalescence Processes Quantified Through Atomistic and Multiscale Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rudd, R E; Seppala, E T; Dupuy, L M; Belak, J

    2007-01-12

    Simulation of ductile fracture at the atomic scale reveals many aspects of the fracture process including specific mechanisms associated with void nucleation and growth as a precursor to fracture and the plastic deformation of the material surrounding the voids and cracks. Recently we have studied void coalescence in ductile metals using large-scale atomistic and continuum simulations. Here we review that work and present some related investigations. The atomistic simulations involve three-dimensional strain-controlled multi-million atom molecular dynamics simulations of copper. The correlated growth of two voids during the coalescence process leading to fracture is investigated, both in terms of its onset and the ensuing dynamical interactions. Void interactions are quantified through the rate of reduction of the distance between the voids, through the correlated directional growth of the voids, and through correlated shape evolution of the voids. The critical inter-void ligament distance marking the onset of coalescence is shown to be approximately one void radius based on the quantification measurements used, independent of the initial separation distance between the voids and the strain-rate of the expansion of the system. No pronounced shear flow is found in the coalescence process. We also discuss a technique for optimizing the calculation of fine-scale information on the fly for use in a coarse-scale simulation, and discuss the specific case of a fine-scale model that calculates void growth explicitly feeding into a coarse-scale mechanics model to study damage localization.

  20. A Cosmic Watershed: the WVF Void Detection Technique

    CERN Document Server

    Platen, Erwin; Jones, Bernard J T

    2007-01-01

    On megaparsec scales the Universe is permeated by an intricate filigree of clusters, filaments, sheets and voids, the Cosmic Web. For the understanding of its dynamical and hierarchical history it is crucial to identify objectively its complex morphological components. One of the most characteristic aspects is that of the dominant underdense Voids, the product of a hierarchical process driven by the collapse of minor voids in addition to the merging of large ones. In this study we present an objective void finder technique which involves a minimum of assumptions about the scale, structure and shape of voids. Our void finding method, the Watershed Void Finder (WVF), is based upon the Watershed Transform, a well-known technique for the segmentation of images. Importantly, the technique has the potential to trace the existing manifestations of a void hierarchy. The basic watershed transform is augmented by a variety of correction procedures to remove spurious structure resulting from sampling noise. This study c...

  1. Cosmic voids and void lensing in the Dark Energy Survey Science Verification data

    Science.gov (United States)

    Sánchez, C.; Clampitt, J.; Kovacs, A.; Jain, B.; García-Bellido, J.; Nadathur, S.; Gruen, D.; Hamaus, N.; Huterer, D.; Vielzeuf, P.; Amara, A.; Bonnett, C.; DeRose, J.; Hartley, W. G.; Jarvis, M.; Lahav, O.; Miquel, R.; Rozo, E.; Rykoff, E. S.; Sheldon, E.; Wechsler, R. H.; Zuntz, J.; Abbott, T. M. C.; Abdalla, F. B.; Annis, J.; Benoit-Lévy, A.; Bernstein, G. M.; Bernstein, R. A.; Bertin, E.; Brooks, D.; Buckley-Geer, E.; Rosell, A. Carnero; Kind, M. Carrasco; Carretero, J.; Crocce, M.; Cunha, C. E.; D'Andrea, C. B.; da Costa, L. N.; Desai, S.; Diehl, H. T.; Dietrich, J. P.; Doel, P.; Evrard, A. E.; Neto, A. Fausti; Flaugher, B.; Fosalba, P.; Frieman, J.; Gaztanaga, E.; Gruendl, R. A.; Gutierrez, G.; Honscheid, K.; James, D. J.; Krause, E.; Kuehn, K.; Lima, M.; Maia, M. A. G.; Marshall, J. L.; Melchior, P.; Plazas, A. A.; Reil, K.; Romer, A. K.; Sanchez, E.; Schubnell, M.; Sevilla-Noarbe, I.; Smith, R. C.; Soares-Santos, M.; Sobreira, F.; Suchyta, E.; Tarle, G.; Thomas, D.; Walker, A. R.; Weller, J.; DES Collaboration

    2017-02-01

    Cosmic voids are usually identified in spectroscopic galaxy surveys, where 3D information about the large-scale structure of the Universe is available. Although an increasing amount of photometric data is being produced, its potential for void studies is limited since photometric redshifts induce line-of-sight position errors of ≥50 Mpc h-1which can render many voids undetectable. We present a new void finder designed for photometric surveys, validate it using simulations, and apply it to the high-quality photo-z redMaGiC galaxy sample of the DES Science Verification data. The algorithm works by projecting galaxies into 2D slices and finding voids in the smoothed 2D galaxy density field of the slice. Fixing the line-of-sight size of the slices to be at least twice the photo-z scatter, the number of voids found in simulated spectroscopic and photometric galaxy catalogues is within 20 per cent for all transverse void sizes, and indistinguishable for the largest voids (Rv ≥ 70 Mpc h-1). The positions, radii, and projected galaxy profiles of photometric voids also accurately match the spectroscopic void sample. Applying the algorithm to the DES-SV data in the redshift range 0.2 < z < 0.8, we identify 87 voids with comoving radii spanning the range 18-120 Mpc h-1, and carry out a stacked weak lensing measurement. With a significance of 4.4σ, the lensing measurement confirms that the voids are truly underdense in the matter field and hence not a product of Poisson noise, tracer density effects or systematics in the data. It also demonstrates, for the first time in real data, the viability of void lensing studies in photometric surveys.

  2. Draining the Local Void

    CERN Document Server

    Rizzi, Luca; Shaya, Edward J; Kourkchi, Ehsan; Karachentsev, Igor D

    2016-01-01

    Two galaxies that lie deep within the Local Void provide a test of the expectation that voids expand. The modest (M_B~-14) HI bearing dwarf galaxies ALFAZOAJ1952+1428 and KK246 have been imaged with Hubble Space Telescope in order to study the stellar populations and determine distances from the luminosities of stars at the tip of the red giant branch. The mixed age systems have respective distances of 8.39 Mpc and 6.95 Mpc and inferred line-of-sight peculiar velocities of -114 km/s and -66 km/s toward us and away from the void center. These motions compound on the Milky Way motion of ~230 km/s away from the void. The orbits of the two galaxies are reasonably constrained by a numerical action model encompassing an extensive region that embraces the Local Void. It is unambiguously confirmed that these two void galaxies are moving away from the void center at several hundred km/s.

  3. Probing cosmology and gravity with redshift-space distortions around voids

    CERN Document Server

    Hamaus, Nico; Lavaux, Guilhem; Wandelt, Benjamin D

    2015-01-01

    Cosmic voids in the large-scale structure of the Universe affect the peculiar motions of objects in their vicinity. Although these motions are difficult to observe directly, the clustering pattern of their surrounding tracers in redshift space is influenced in a unique way. This allows to investigate the interplay between densities and velocities around voids, which is solely dictated by the laws of gravity. With the help of N-body simulations and derived mock-galaxy catalogs we calculate the average density fluctuations inside and outside voids identified with a watershed algorithm in redshift space and compare the results with the expectation from general relativity and the LCDM model of cosmology. We find that simple linear-theory predictions work remarkably well in describing the dynamics of voids even on relatively small scales. Adopting a Bayesian inference framework, we determine the full posterior probability distribution of our model parameters and forecast the achievable accuracy on measurements of ...

  4. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps...

  5. Excursion Sets and Non-Gaussian Void Statistics

    CERN Document Server

    D'Amico, Guido; Noreña, Jorge; Paranjape, Aseem

    2010-01-01

    Primordial non-Gaussianity (NG) affects the large scale structure (LSS) of the universe by leaving an imprint on the distribution of matter at late times. Much attention has been focused on using the distribution of collapsed objects (i.e. dark matter halos and the galaxies and galaxy clusters that reside in them) to probe primordial NG. An equally interesting and complementary probe however is the abundance of extended underdense regions or voids in the LSS. The calculation of the abundance of voids using the excursion set formalism in the presence of primordial NG is subject to the same technical issues as the one for halos, which were discussed e.g. in arXiv:1005.1203. However, unlike the excursion set problem for halos which involved random walks in the presence of one barrier $\\delta_c$, the void excursion set problem involves two barriers $\\delta_v$ and $\\delta_c$. This leads to a new complication introduced by what is called the "void-in-cloud" effect discussed in the literature, which is unique to the...

  6. Sodium voiding analysis in Kalimer

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Won-Pyo; Jeong, Kwan-Seong; Hahn, Dohee [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    2001-07-01

    A sodium boiling model has been developed for calculations of the void reactivity feedback as well as the fuel and cladding temperatures in the KALIMER core after onset of sodium boiling. The sodium boiling in liquid metal reactors using sodium as coolant should be modeled because of phenomenon difference observed from that in light water reactor systems. The developed model is a multiple -bubble slug ejection model. It allows a finite number of bubbles in a channel at any time. Voiding is assumed to result from formation of bubbles that fill the whole cross section of the coolant channel except for liquid film left on the cladding surface. The vapor pressure, currently, is assumed to be uniform within a bubble. The present study is focused on not only demonstration of the sodium voiding behavior predicted by the developed model, but also confirmation on qualitative acceptance for the model. In results, the model catches important phenomena for sodium boiling, while further effort should be made for the complete analysis. (author)

  7. Properties of Galaxies in and around Voids

    CERN Document Server

    Hopp, U

    1997-01-01

    Two surveys for intrinsically faint galaxies towards nearby voids have been conducted at the MPI für Astronomie, Heidelberg. One selected targets from a new diameter limited ($\\Phi \\ge 5''$) catalog with morphological criteria while the other used digitized objective prism Schmidt plates to select mainly HII dwarf galaxies. For some 450 galaxies, redshifts and other optical data were obtained. We studied the spatial distribution of the sample objects, their luminosity function, and their intrinsic properties. Most of the galaxies belong to already well known sheets and filaments. But we found about a dozen highly isolated galaxies in each sample (nearest neighborhood distance $\\ge 3 h_{75}^{-1} Mpc$). These tend to populate additional structures and are not distributed homogeneously throughout the voids. As our results on 'void galaxies' still suffer from small sample statistics, I also tried to combine similar existing surveys of nearby voids to get further hints on the larger structure and on the luminosit...

  8. Three-Dimensional Analysis of Voids in AM60B Magnesium Tensile Bars Using Computed Tomography Imagery

    Energy Technology Data Exchange (ETDEWEB)

    Waters, A M

    2001-05-01

    In an effort to increase automobile fuel efficiency as well as decrease the output of harmful greenhouse gases, the automotive industry has recently shown increased interest in cast light metals such as magnesium alloys in an effort to increase weight savings. Currently several magnesium alloys such as AZ91 and AM60B are being used in structural applications for automobiles. However, these magnesium alloys are not as well characterized as other commonly used structural metals such as aluminum. This dissertation presents a methodology to nondestructively quantify damage accumulation due to void behavior in three dimensions in die-cast magnesium AM60B tensile bars as a function of mechanical load. Computed tomography data was acquired after tensile bars were loaded up to and including failure, and analyzed to characterize void behavior as it relates to damage accumulation. Signal and image processing techniques were used along with a cluster labeling routine to nondestructively quantify damage parameters in three dimensions. Void analyses were performed including void volume distribution characterization, nearest neighbor distance calculations, shape parameters, and volumetric renderings of voids in the alloy. The processed CT data was used to generate input files for use in finite element simulations, both two- and three-dimensional. The void analyses revealed that the overwhelming source of failure in each tensile bar was a ring of porosity within each bar, possibly due to a solidification front inherent to the casting process. The measured damage parameters related to void nucleation, growth, and coalescence were shown to contribute significantly to total damage accumulation. Void volume distributions were characterized using a Weibull function, and the spatial distributions of voids were shown to be clustered. Two-dimensional finite element analyses of the tensile bars were used to fine-tune material damage models and a three-dimensional mesh of an extracted

  9. THE INSTABILITY OF THE DIFFUSION-CONTROLLED GRAIN-BOUNDARY VOID IN STRESSED SOLID

    Institute of Scientific and Technical Information of China (English)

    王华; 李中华

    2003-01-01

    As atoms migrate along a void surface and grain-boundary, driven by various thermodynamic forces, the grain-boundary void changes its shape and volume. When the void changes its configuration, the free energy of the system also changes. In this article, the free energy is calculated for an evolving grain-boundary void filled with gas in a stressed solid. Then the instability conditions and the equilibrium shape of the void are determined as a function of the grain-boundary and surface energies, the void volume, the externally applied stresses, as well as the internal pressure built up by the gas filled in the void.

  10. Electronic structure calculations on helical conducting polymers.

    Science.gov (United States)

    Ripoll, Juan D; Serna, Andrei; Guerra, Doris; Restrepo, Albeiro

    2010-10-21

    We present a study of the electronic structure and derived properties of polyfurane (PFu), polypyrrol (PPy), and polythiophene (PTh). Two spatial arrangements are considered: trans chain (tc-PFu, tc-PPy, tc-PTh) and cis α-helical (α-PFu, α-PPy, α-PTh). Even at the small sizes considered here, helical conformations appear to be stable. Band gaps of pure, undoped oligomers fall into the semiconductor range. Density of states (DOS) analysis suggest dense valence and conduction bands. Bond length alternation analysis predicts almost complete delocalization of the π clouds in all spatial arrangements. Doping with electron donors or electron-withdrawing impurities reduces all band gaps close to the metallic regime in addition to increasing the DOS for the valence and conduction bands.

  11. A Cosmic Void Catalog of SDSS DR12 BOSS Galaxies

    Science.gov (United States)

    Mao, Qingqing; Berlind, Andreas A.; Scherrer, Robert J.; Neyrinck, Mark C.; Scoccimarro, Román; Tinker, Jeremy L.; McBride, Cameron K.; Schneider, Donald P.; Pan, Kaike; Bizyaev, Dmitry; Malanushenko, Elena; Malanushenko, Viktor

    2017-02-01

    We present a cosmic void catalog using the large-scale structure galaxy catalog from the Baryon Oscillation Spectroscopic Survey (BOSS). This galaxy catalog is part of the Sloan Digital Sky Survey (SDSS) Data Release 12 and is the final catalog of SDSS-III. We take into account the survey boundaries, masks, and angular and radial selection functions, and apply the ZOBOV void finding algorithm to the Galaxy catalog. We identify a total of 10,643 voids. After making quality cuts to ensure that the voids represent real underdense regions, we obtain 1,228 voids with effective radii spanning the range 20–100 {h}-1 {Mpc} and with central densities that are, on average, 30% of the mean sample density. We release versions of the catalogs both with and without quality cuts. We discuss the basic statistics of voids, such as their size and redshift distributions, and measure the radial density profile of the voids via a stacking technique. In addition, we construct mock void catalogs from 1000 mock galaxy catalogs, and find that the properties of BOSS voids are in good agreement with those in the mock catalogs. We compare the stellar mass distribution of galaxies living inside and outside of the voids, and find no large difference. These BOSS and mock void catalogs are useful for a number of cosmological and galaxy environment studies.

  12. Experimental and numerical investigation of voids distribution in VPI for ITER correction coil

    Energy Technology Data Exchange (ETDEWEB)

    Li, Juping, E-mail: ljping@ipp.ac.cn; Wu, Jiefeng; Yu, Xiaowu

    2015-06-15

    Highlights: • A sample of correction coil was treated by vacuum pressure impregnation. • The voids in sample were observed by computed tomography. • The voids distributions were simulated in 2-D and 3-D model. • The calculated voids locations had a good agreement with experiment. • The simulation was not accurate in calculating the voids content. - Abstract: The experimental and numerical investigations were conducted to study the voids distribution in VPI (Vacuum Pressure Impregnation) process for correction coil. A sample of correction coil was manufactured by VPI. The voids in sample were observed with computed tomography and the average voids content was tested. The voids content is closely related to infiltration velocity and fluid properties. In former researches, the parameters affecting voids content were combined into a single parameter, namely capillary number. By calculating the capillary numbers in different areas of the sample, the voids distribution could be acquired. The corresponding numerical analyses based on Darcy law were conducted in 2-D and 3-D models. The 2-D case was used to simulate the voids distribution on the section as a simplified model, while the 3-D case demonstrated the spatial distribution of voids. The voids locations were similar in 2-D and 3-D cases, but the voids contents were different. The numerical results were compared with the actual voids distribution in sample. It was found the voids locations were close in numerical and experimental results, but the voids content did not match. The numerical simulations are available for predicting the voids locations in VPI, but not accurate in calculating the voids content.

  13. Void shape effects and voids starting from cracked inclusion

    DEFF Research Database (Denmark)

    Tvergaard, Viggo

    2011-01-01

    Numerical, axisymmetric cell model analyses are used to study the growth of voids in ductile metals, until the mechanism of coalescence with neighbouring voids sets in. A special feature of the present analyses is that extremely small values of the initial void volume fraction are considered, dow...

  14. Cause Analysis on the Void under Slabs of Cement Concrete Pavement

    Science.gov (United States)

    Wen, Li; Zhu, Guo Xin; Baozhu

    2017-06-01

    This paper made a systematic analysis on the influence of the construction, environment, water and loads on the void beneath road slabs, and also introduced the formation process of structural void and pumping void, and summarizes the deep reasons for the bottom of the cement concrete pavement. Based on the analysis above, this paper has found out the evolution law of the void under slabs which claimed that the void usually appeared in the slab corners and then the cross joint, resulting void in the four sides with the void area under the front slab larger than the rear one.

  15. Neurogenic voiding dysfunction.

    Science.gov (United States)

    Georgopoulos, Petros; Apostolidis, Apostolos

    2017-05-01

    This review aims to analyze and discuss all recently published articles associated with neurogenic voiding discussion providing readers with the most updated knowledge and trigger for further research. They include the proposal of a novel classification system for the pathophysiology of neurogenic lower urinary tract dysfunction (NLUTD) which combines neurological defect in a distinct anatomic location, and data on bowel dysfunction, autonomic dysreflexia and urine biomarkers; review of patient-reported outcome measures in NLUTD; review of the criteria for the diagnosis of clinically significant urinary infections; novel research findings on the pathophysiology of NLUTD; and review of data on minimally and more invasive treatments. Despite the extended evidence base on NLUTD, there is a paucity of high-quality new research concerning voiding dysfunction as opposed to storage problems. The update aims to inform clinicians about new developments in clinical practice, as well as ignite discussion for further clinical and basic research in the aforementioned areas of NLUTD.

  16. Voids and the Cosmic Web: cosmic depressions & spatial complexity

    CERN Document Server

    van de Weygaert, Rien

    2016-01-01

    Voids form a prominent aspect of the Megaparsec distribution of galaxies and matter. Not only do they represent a key constituent of the Cosmic Web, they also are one of the cleanest probes and measures of global cosmological parameters. The shape and evolution of voids are highly sensitive to the nature of dark energy, while their substructure and galaxy population provides a direct key to the nature of dark matter. Also, the pristine environment of void interiors is an important testing ground for our understanding of environmental influences on galaxy formation and evolution. In this paper, we review the key aspects of the structure and dynamics of voids, with a particular focus on the hierarchical evolution of the void population. We demonstrate how the rich structural pattern of the Cosmic Web is related to the complex evolution and buildup of voids.

  17. Comparative void-volume analysis of psychrophilic and mesophilic enzymes: Structural bioinformatics of psychrophilic enzymes reveals sources of core flexibility

    Directory of Open Access Journals (Sweden)

    Bystroff Christopher

    2011-10-01

    Full Text Available Abstract Background Psychrophiles, cold-adapted organisms, have adapted to live at low temperatures by using a variety of mechanisms. Their enzymes are active at cold temperatures by being structurally more flexible than mesophilic enzymes. Even though, there are some indications of the possible structural mechanisms by which psychrophilic enzymes are catalytic active at cold temperatures, there is not a generalized structural property common to all psychrophilic enzymes. Results We examine twenty homologous enzyme pairs from psychrophiles and mesophiles to investigate flexibility as a key characteristic for cold adaptation. B-factors in protein X-ray structures are one way to measure flexibility. Comparing psychrophilic to mesophilic protein B-factors reveals that psychrophilic enzymes are more flexible in 5-turn and strand secondary structures. Enzyme cavities, identified using CASTp at various probe sizes, indicate that psychrophilic enzymes have larger average cavity sizes at probe radii of 1.4-1.5 Å, sufficient for water molecules. Furthermore, amino acid side chains lining these cavities show an increased frequency of acidic groups in psychrophilic enzymes. Conclusions These findings suggest that embedded water molecules may play a significant role in cavity flexibility, and therefore, overall protein flexibility. Thus, our results point to the important role enzyme flexibility plays in adaptation to cold environments.

  18. Cosmic Voids and Void Lensing in the Dark Energy Survey Science Verification Data

    CERN Document Server

    Sánchez, C; Kovacs, A; Jain, B; García-Bellido, J; Nadathur, S; Gruen, D; Hamaus, N; Huterer, D; Vielzeuf, P; Amara, A; Bonnett, C; DeRose, J; Hartley, W G; Jarvis, M; Lahav, O; Miquel, R; Rozo, E; Rykoff, E S; Sheldon, E; Wechsler, R H; Zuntz, J; Abbott, T M C; Abdalla, F B; Annis, J; Benoit-Lévy, A; Bernstein, G M; Bernstein, R A; Bertin, E; Brooks, D; Buckley-Geer, E; Rosell, A Carnero; Kind, M Carrasco; Carretero, J; Crocce, M; Cunha, C E; D'Andrea, C B; da Costa, L N; Desai, S; Diehl, H T; Dietrich, J P; Doel, P; Evrard, A E; Neto, A Fausti; Flaugher, B; Fosalba, P; Frieman, J; Gaztanaga, E; Gruendl, R A; Gutierrez, G; Honscheid, K; James, D J; Krause, E; Kuehn, K; Lima, M; Maia, M A G; Marshall, J L; Melchior, P; Plazas, A A; Reil, K; Romer, A K; Sanchez, E; Schubnell, M; Sevilla-Noarbe, I; Smith, R C; Soares-Santos, M; Sobreira, F; Suchyta, E; Tarle, G; Thomas, D; Walker, A R; Weller, J

    2016-01-01

    Galaxies and their dark matter halos populate a complicated filamentary network around large, nearly empty regions known as cosmic voids. Cosmic voids are usually identified in spectroscopic galaxy surveys, where 3D information about the large-scale structure of the Universe is available. Although an increasing amount of photometric data is being produced, its potential for void studies is limited since photometric redshifts induce line-of-sight position errors of $\\sim50$ Mpc/$h$ or more that can render many voids undetectable. In this paper we present a new void finder designed for photometric surveys, validate it using simulations, and apply it to the high-quality photo-$z$ redMaGiC galaxy sample of the Dark Energy Survey Science Verification (DES-SV) data. The algorithm works by projecting galaxies into 2D slices and finding voids in the smoothed 2D galaxy density field of the slice. Fixing the line-of-sight size of the slices to be at least twice the photo-$z$ scatter, the number of voids found in these ...

  19. A computerized voiding diary.

    Science.gov (United States)

    Rabin, J M; McNett, J; Badlani, G H

    1996-11-01

    To examine a group of subject and control patient's preferences and compliance with regard to the Compu-Void (CV) electronic voiding diary as compared to the written diary (WD) and to compare the two methods with respect to the type of information obtained and whether the order of use of each method influenced results in the subject group. Thirty-six women between the ages of 20 and 84 with bladder symptoms were compared to a group of 36 age-matched women. In 100% of subjects and 95% of control patients, CV entries exceeded the number made with the WD in voiding events and, in subjects, in incontinence episodes recorded (P < .005 and P < .005, respectively). Over 98% of subjects and over 80% of controls preferred the CV (P < .0005). The order of use of each method in subjects made no significant difference with regard to the volume of information obtained (P < .407), number of leakage events recorded (P < .494) or fluid intake patterns (P < .410). Patients' compliance with each method was not affected by the order of use. Our results suggest an increased volume of data and greater patient compliance in reporting bladder symptoms and events using the CV and that the order of use is not important.

  20. Magnetic Field and Force Calculations for ATLAS Asymmetrical Structure

    CERN Document Server

    Nessi, Marzio

    2001-01-01

    Magnetic field distortion in the assymetrical ATLAS structure are calculated. Magnetic forces in the system are estimated. 3D magnetic field simulation by the Opera3D code for symmetrical and asymmetrical systems is used.

  1. An ultrasonic investigation of the effect of voids on the mechanical properties of bread dough and the role of gas cells in determining the cellular structure of freeze- dried breadcrumb

    Science.gov (United States)

    Elmehdi, Hussein Mohamed

    This thesis is an analysis of voids in the breadmaking process, more specifically the effect of gas cells entrapped in the dough during mixing, their expansion during fermentation, and their relationship to the breadcrumb structure in the final product. This is important to food scientists because the voids ultimately influence the structural integrity of bread and hence its quality. Understanding how voids affect the viscoelastic properties of dough is also a challenging problem in soft condensed matter physics. Longitudinal ultrasonic velocity and attenuation measurements, performed at 54 kHz, investigated changes in the mechanical properties of dough and bread as void concentration was varied. In the first part of the thesis, the effect of voids on the properties of unyeasted dough at the end of mixing was investigated. As φ is increased, the attenuation coefficient increased linearly with φ hence the change in attenuation is proportional to the number of voids, allowing the combined effects of scattering and absorption by single voids to be directly determined. By contrast, the ultrasonic velocity decreased dramatically with increasing φ in the range 0.0 12 dough at all void fraction values, provided that the shear modulus of the matrix was permitted to vary. The same ultrasonic technique was also used to monitor the increase in gas cell size due to CO 2 production during fermentation of yeasted dough. A large decrease in velocity and an increase in the attenuation coefficient were observed as the gas cells grew. In addition, at early fermentation times, a substantial contribution to the velocity decrease arises from a reduction in the shear modulus of the dough matrix. This occurs because the pH drops as CO2 molecules dissolve in the matrix and intermolecular interactions are weakened due to protein chain charge repulsion effects. In the second part of the thesis, freeze-dried breadcrumb structure was investigated. To change the size of the air cells, the

  2. MODY - calculation of ordered structures by symmetry-adapted functions

    Science.gov (United States)

    Białas, Franciszek; Pytlik, Lucjan; Sikora, Wiesława

    2016-01-01

    In this paper we focus on the new version of computer program MODY for calculations of symmetryadapted functions based on the theory of groups and representations. The choice of such a functional frame of coordinates for description of ordered structures leads to a minimal number of parameters which must be used for presentation of such structures and investigations of their properties. The aim of this work is to find those parameters, which are coefficients of a linear combination of calculated functions, leading to construction of different types of structure ordering with a given symmetry. A spreadsheet script for simplification of this work has been created and attached to the program.

  3. Into the Void

    Science.gov (United States)

    2006-01-01

    17 May 2006 This Mars Global Surveyor (MGS) Mars Orbiter Camera (MOC) image shows a portion of a chain of pits on a lava- and dust-covered plain northwest of Tharsis Tholus -- one of the many volcanic constructs in the Tharsis region of Mars. Pit chains, such as this one, are associated with the collapse of surface materials into subsurface voids formed by faulting and expansion -- or extension -- of the bedrock. Location near: 16.4oN, 92.6oW Image width: 3 km (1.9 mi) Illumination from: lower left Season: Northern Winter

  4. A series method applied to engineering calculations in structural dynamics

    OpenAIRE

    Reyes Márquez, Auxiliadora; Reyes Perales, José Antonio; Cortés Molina, Mónica; García Alonso, Fernando Luis

    2014-01-01

    This paper shows an application of the Φ-functions series method to calculate the response of structures in face of an earthquake, modelled by a 2DOF. The Φ-functions series method is an adaptation of the ideas of Scheifele to integrate forced and damped oscillators. This algorithm presents the advantage of integrating precisely the perturbed problem with only two Φ-functions. Method coefficients are calculated by simple algebraic recurrences in which the perturbation function is involved. Re...

  5. Basis functions for electronic structure calculations on spheres

    CERN Document Server

    Gill, Peter M W; Agboola, Davids

    2014-01-01

    We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \\alert{general} expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the $D = 2$ case, we show that spherical gaussians are more efficient than spherical harmonics when the electrons are strongly localized.

  6. The Aspen-Amsterdam void finder comparison project

    NARCIS (Netherlands)

    Colberg, Joerg M.; Pearce, Frazer; Foster, Caroline; Platen, Erwin; Brunino, Riccardo; Neyrinck, Mark; Basilakos, Spyros; Fairall, Anthony; Feldman, Hume; Gottloeber, Stefan; Hahn, Oliver; Hoyle, Fiona; Mueller, Volker; Nelson, Lorne; Plionis, Manolis; Porciani, Cristiano; Shandarin, Sergei; Vogeley, Michael S.; van de Weygaert, Rien

    2008-01-01

    Despite a history that dates back at least a quarter of a century, studies of voids in the large-scale structure of the Universe are bedevilled by a major problem: there exist a large number of quite different void-finding algorithms, a fact that has so far got in the way of groups comparing their

  7. The cosmic web in CosmoGrid void regions

    Science.gov (United States)

    Rieder, Steven; van de Weygaert, Rien; Cautun, Marius; Beygu, Burcu; Portegies Zwart, Simon

    2016-10-01

    We study the formation and evolution of the cosmic web, using the high-resolution CosmoGrid ΛCDM simulation. In particular, we investigate the evolution of the large-scale structure around void halo groups, and compare this to observations of the VGS-31 galaxy group, which consists of three interacting galaxies inside a large void. The structure around such haloes shows a great deal of tenuous structure, with most of such systems being embedded in intra-void filaments and walls. We use the Nexus+} algorithm to detect walls and filaments in CosmoGrid, and find them to be present and detectable at every scale. The void regions embed tenuous walls, which in turn embed tenuous filaments. We hypothesize that the void galaxy group of VGS-31 formed in such an environment.

  8. Elastic–plastic void expansion in near-self-similar shapes

    DEFF Research Database (Denmark)

    Tvergaard, Viggo

    2011-01-01

    For void growth in an elastic–plastic strain hardening material the preferred shape of the void is calculated, dependent on the macroscopic stress state. Axisymmetric cell model analyses are carried out with a very small initial void size relative to the cell dimensions. Large deformations of the...

  9. An observational detection of the bridge effect of void filaments

    CERN Document Server

    Shim, Junsup; Hoyle, Fiona

    2015-01-01

    The bridge effect of void filaments is a phrase coined by Park & Lee (2009b) to explain the correlations found in a numerical experiment between the luminosity of the void galaxies and the degree of the straightness of their host filaments. Their numerical finding implies that a straight void filament provides a narrow channel for the efficient transportation of gas and matter particles from the surroundings into the void galaxies. To observationally confirm the presence of the bridge effect of void filaments, we identify the filamentary structures from the Sloan void catalog and determine the specific size of each void filament as a measure of its straightness. Using both classical and Bayesian statistics, we indeed detect a strong tendency that the void galaxies located in the more straight filaments are on average more luminous, which is in agreement with the numerical prediction. It is also shown that the strength of correlation increases with the spatial extent of the void filaments, which can be phy...

  10. Image analysis of aggregate,mastic and air void phases for asphalt mixture%Image analysis of aggregate, mastic and air void phases for asphalt mixture

    Institute of Scientific and Technical Information of China (English)

    ADHIKARI Sanjeev; YOU Zhan-ping; HAO Pei-wen; WANG Hai-nian

    2013-01-01

    The shape characterization and spatial distribution of aggregate,mastic and air void phases for asphalt mixture were analyzed.Three air void percentage asphalt mixtures,4%,7% and 8%,respectively,were cut into cross sections and polished.X-ray scanning microscope was used to capture aggregate,mastic,air void phase by the image.The average of polygon diameter was chosen as a threshold to determine which aggregates would be retained on a given sieve.The aggregate morphological image from scanned image was utilized by digital image processing method to calculate the gradation of aggregate and simulate the real gradation.Analysis result shows that the air void of asphalt mixture has influence on the correlation between calculation gradation and actual gradation.When comparing 4.75 mm sieve size of 4%,7% and 8% air void asphalt mixtures,7% air void asphalt mixture has 55% higher than actual size gradation,8% air void asphalt mixture has 8% higher than actual size gradation,and 4% air void asphalt mixture has 3.71% lower than actual size gradation.4% air void asphalt mixture has the best correlation between calculation gradation and actual gradation comparing to other specimens.The air void percentage of asphalt mixture has no obvious influence on the air void orientation,and three asphalt mixtures show the similar air orientation along the same direction.4 tabs,7 figs,17 refs.

  11. Mechanical Stress Effects on Electromigration Voiding in a Meandering Test Stripe

    Science.gov (United States)

    Lowry, L. E.; Tai, B. H.; Mattila, J.; Walsh, L. H.

    1993-01-01

    Earlier experimental findings concluded that electromigratin voids in these meandering stripe test structures were not randomly distributed and that void nucleation frequenly occurred sub-surface at the metal/thermal oxide interface.

  12. Real-time feedback from iterative electronic structure calculations

    CERN Document Server

    Vaucher, Alain C; Reiher, Markus

    2015-01-01

    Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and the necessity to provide data in fixed and short time intervals for real-time rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of real-time quantum chemistry, the mediator takes the form of a surrogate potential that has the same local shape as the first-principles potential and can be evaluated efficiently to deliver atomic forces as real-time feedback. The surrogate potential is updated continuously by electronic structure calculations and guarantees to provide a reliable response to the operator for any molecular structure. To demonstrate the application of iterative electronic structure methods in real-time reactivity exploration, we implement self-consistent semi-empirical methods as the data source and a...

  13. Calculation of surface acoustic waves in a multilayered piezoelectric structure

    Institute of Scientific and Technical Information of China (English)

    Zhang Zuwei; Wen Zhiyu; Hu Jing

    2013-01-01

    The propagation properties of the surface acoustic waves (SAWs) in a ZnO-SiO2-Si multilayered piezoelectric structure are calculated by using the recursive asymptotic method.The phase velocities and the electromechanical coupling coefficients for the Rayleigh wave and the Love wave in the different ZnO-SiO2-Si structures are calculated and analyzed.The Love mode wave is found to be predominantly generated since the c-axis of the ZnO film is generally perpendicular to the substrate.In order to prove the calculated results,a Love mode SAW device based on the ZnO-SiO2-Si multilayered structure is fabricated by micromachining,and its frequency responses are detected.The experimental results are found to be mainly consistent with the calculated ones,except for the slightly larger velocities induced by the residual stresses produced in the fabrication process of the films.The deviation of the experimental results from the calculated ones is reduced by thermal annealing.

  14. Calculation of IR-spectra of structural fragments of lignins

    Science.gov (United States)

    Derkacheva, O. Yu.; Ishankhodzhaeva, M. M.

    2016-12-01

    To study structure of softwood lignins the experimental and theoretical IR-spectra in middle IR-diapason were analyzed. To interpret these data the quantum chemical calculations of IR-spectra of general dimmer fragments of softwood lignins by method of density functional theory (DFT/B3LYP) with 6-31G(d,p) as basis set were carried out. These calculations showed that frequencies of normal vibrations of fragment with β-alkyl-aryl linkage are close to the experimental values of the IR absorption bands of lignin, and infrared spectrum of this structure is similar to the experimental spectrum of lignin. The calculations with accounting for the solvent showed a strong increase in the intensity of the majority of the bands and the solvent effect on the frequencies of vibrations.

  15. STOCKS AS STRUCTURAL COMPONENTS OF ENTERPRISES CALCULATING CAPITAL IN UKRAINE

    Directory of Open Access Journals (Sweden)

    Oleksandr NYKYFORAK

    2014-07-01

    Full Text Available This article explains the purpose of inventory from a scientific point of view. A structural analysis of working capital of enterprises in Ukraine has been carried out and the role and place of inventories has been defined. Reversibility of inventory has been calculated. A discount rate of working capital of Ukrainian entities has been defined.

  16. Structural and electronic properties of perylene from first principles calculations.

    Science.gov (United States)

    Fedorov, I A; Zhuravlev, Y N; Berveno, V P

    2013-03-07

    The electronic structure of crystalline perylene has been investigated within the framework of density functional theory including van der Waals interactions. The computations of the lattice parameters and cohesive energy have good agreement with experimental values. We have also calculated the binding distance and energy of perylene dimers, using different schemes, which include van der Waals interactions.

  17. Structural uncertainty in air mass factor calculation for NO

    NARCIS (Netherlands)

    Lorente Delgado, Alba; Folkert Boersma, K.; Yu, Huan; Dörner, Steffen; Hilboll, Andreas; Richter, Andreas; Liu, Mengyao; Lamsal, Lok N.; Barkley, Michael; Smedt, De Isabelle; Roozendael, Van Michel; Wang, Yang; Wagner, Thomas; Beirle, Steffen; Lin, Jin Tai; Krotkov, Nickolay; Stammes, Piet; Wang, Ping; Eskes, Henk J.; Krol, Maarten

    2017-01-01

    Air mass factor (AMF) calculation is the largest source of uncertainty in NO2 and HCHO satellite retrievals in situations with enhanced trace gas concentrations in the lower troposphere. Structural uncertainty arises when different retrieval methodologies are applied within the scientific community

  18. Three real-space discretization techniques in electronic structure calculations

    NARCIS (Netherlands)

    Torsti, T; Eirola, T; Enkovaara, J; Hakala, T; Havu, P; Havu, [No Value; Hoynalanmaa, T; Ignatius, J; Lyly, M; Makkonen, [No Value; Rantala, TT; Ruokolainen, J; Ruotsalainen, K; Rasanen, E; Saarikoski, H; Puska, MJ

    2006-01-01

    A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various ty

  19. Voids and the Cosmic Web: cosmic depression & spatial complexity

    Science.gov (United States)

    van de Weygaert, Rien

    2016-10-01

    Voids form a prominent aspect of the Megaparsec distribution of galaxies and matter. Not only do theyrepresent a key constituent of the Cosmic Web, they also are one of the cleanest probesand measures of global cosmological parameters. The shape and evolution of voids are highly sensitive tothe nature of dark energy, while their substructure and galaxy population provides a direct key to thenature of dark matter. Also, the pristine environment of void interiors is an important testing groundfor our understanding of environmental influences on galaxy formation and evolution. In this paper, we reviewthe key aspects of the structure and dynamics ofvoids, with a particular focus on the hierarchical evolution of the void population. We demonstratehow the rich structural pattern of the Cosmic Web is related to the complex evolution and buildupof voids.

  20. A constitutive model for elastoplastic solids containing primary and secondary voids

    Science.gov (United States)

    Fabrègue, D.; Pardoen, T.

    In many ductile metallic alloys, the damage process controlled by the growth and coalescence of primary voids nucleated on particles with a size varying typically between 1 and 100 μm, is affected by the growth of much smaller secondary voids nucleated on inclusions with a size varying typically between 0.1 and 3 μm. The goal of this work is first to quantify the potential effect of the growth of these secondary voids on the coalescence of primary voids using finite element (FE) unit cell calculations and second to formulate a new constitutive model incorporating this effect. The nucleation and growth of secondary voids do essentially not affect the growth of the primary voids but mainly accelerate the void coalescence process. The drop of the ductility caused by the presence of secondary voids increases if the nucleation strain decreases and/or if their volume fraction increases and/or if the primary voids are flat. A strong coupling is indeed observed between the shape of the primary voids and the growth of the second population enhancing the anisotropy of the ductility induced by void shape effects. The new micromechanics-based coalescence condition for internal necking introduces the softening induced by secondary voids growing in the ligament between two primary voids. The FE cell calculations were used to guide and assess the development of this model. The use of the coalescence condition relies on a closed-form model for estimating the evolution of the secondary voids in the vicinity of a primary cavity. This coalescence criterion is connected to an extended Gurson model for the first population including the effect of the void aspect ratio. With respect to classical models for single void population, this new constitutive model improves the predictive potential of damage constitutive models devoted to ductile metal while requiring only two new parameters, i.e. the initial porosity of second population and a void nucleation stress, without any additional

  1. Voided stain on paper method for analysis of mouse urination.

    Science.gov (United States)

    Sugino, Y; Kanematsu, A; Hayashi, Y; Haga, H; Yoshimura, N; Yoshimura, K; Ogawa, O

    2008-01-01

    To evaluate the usefulness of a quantification method using filter paper for analyzing minute voided urine of the mouse. Voided stain on paper (VSOP) method; the correlation between area of stained spot on a filter paper and amount of applied liquid was calculated. Voiding behavior of the mice was analyzed by placing the animal above the same filter paper and recording voided time and area over 2 hr. The usefulness of the VSOP method was tested in analysis of the voiding behavior of five female 7-week-old ddY mice treated with cyclophosphamide (CPM, 150 mg/kg, intraperitoneally) and five control ones, in comparison with the histology of CPM-induced cystitis. Further, the voided volume of male and female ddY mouse ranging from 2 to 13 weeks was assessed. There was a linear correlation between liquid volume and stained area on the filter paper (y = 16.472x - 22.411, R(2) = 0.9981). Between control mice and those with histologically proven CPM cystitis, there was a significant difference in voided volume (362.7 +/- 51.9 and 127.8 +/- 100.0 microl, VSOP method is a useful tool for evaluating voiding behavior of the mouse, including those with small bladder capacity.

  2. Chiral nucleon-nucleon forces in nuclear structure calculations

    Directory of Open Access Journals (Sweden)

    Coraggio L.

    2016-01-01

    Full Text Available Realistic nuclear potentials, derived within chiral perturbation theory, are a major breakthrough in modern nuclear structure theory, since they provide a direct link between nuclear physics and its underlying theory, namely the QCD. As a matter of fact, chiral potentials are tailored on the low-energy regime of nuclear structure physics, and chiral perturbation theory provides on the same footing two-nucleon forces as well as many-body ones. This feature fits well with modern advances in ab-initio methods and realistic shell-model. Here, we will review recent nuclear structure calculations, based on realistic chiral potentials, for both finite nuclei and infinite nuclear matter.

  3. Chiral nucleon-nucleon forces in nuclear structure calculations

    CERN Document Server

    Coraggio, L; Holt, J W; Itaco, N; Machleidt, R; Marcucci, L E; Sammarruca, F

    2016-01-01

    Realistic nuclear potentials, derived within chiral perturbation theory, are a major breakthrough in modern nuclear structure theory, since they provide a direct link between nuclear physics and its underlying theory, namely the QCD. As a matter of fact, chiral potentials are tailored on the low-energy regime of nuclear structure physics, and chiral perturbation theory provides on the same footing two-nucleon forces as well as many-body ones. This feature fits well with modern advances in ab-initio methods and realistic shell-model. Here, we will review recent nuclear structure calculations, based on realistic chiral potentials, for both finite nuclei and infinite nuclear matter.

  4. Effects of NMR spectral resolution on protein structure calculation.

    Directory of Open Access Journals (Sweden)

    Suhas Tikole

    Full Text Available Adequate digital resolution and signal sensitivity are two critical factors for protein structure determinations by solution NMR spectroscopy. The prime objective for obtaining high digital resolution is to resolve peak overlap, especially in NOESY spectra with thousands of signals where the signal analysis needs to be performed on a large scale. Achieving maximum digital resolution is usually limited by the practically available measurement time. We developed a method utilizing non-uniform sampling for balancing digital resolution and signal sensitivity, and performed a large-scale analysis of the effect of the digital resolution on the accuracy of the resulting protein structures. Structure calculations were performed as a function of digital resolution for about 400 proteins with molecular sizes ranging between 5 and 33 kDa. The structural accuracy was assessed by atomic coordinate RMSD values from the reference structures of the proteins. In addition, we monitored also the number of assigned NOESY cross peaks, the average signal sensitivity, and the chemical shift spectral overlap. We show that high resolution is equally important for proteins of every molecular size. The chemical shift spectral overlap depends strongly on the corresponding spectral digital resolution. Thus, knowing the extent of overlap can be a predictor of the resulting structural accuracy. Our results show that for every molecular size a minimal digital resolution, corresponding to the natural linewidth, needs to be achieved for obtaining the highest accuracy possible for the given protein size using state-of-the-art automated NOESY assignment and structure calculation methods.

  5. Electronic structure calculations of ESR parameters of melanin units.

    Science.gov (United States)

    Batagin-Neto, Augusto; Bronze-Uhle, Erika Soares; Graeff, Carlos Frederico de Oliveira

    2015-03-21

    Melanins represent an important class of natural pigments present in plants and animals that are currently considered to be promising materials for applications in optic and electronic devices. Despite their interesting properties, some of the basic features of melanins are not satisfactorily understood, including the origin of their intrinsic paramagnetism. A number of experiments have been performed to investigate the electron spin resonance (ESR) response of melanin derivatives, but until now, there has been no consensus regarding the real structure of the paramagnetic centers involved. In this work, we have employed electronic structure calculations to evaluate the ESR parameters of distinct melanin monomers and dimers in order to identify the possible structures associated with unpaired spins in this biopolymer. The g-factors and hyperfine constants of the cationic, anionic and radicalar structures were investigated. The results confirm the existence of at least two distinct paramagnetic centers in melanin structure, identifying the chemical species associated with them and their roles in electrical conductivity.

  6. Heat Transfer Principles in Thermal Calculation of Structures in Fire.

    Science.gov (United States)

    Zhang, Chao; Usmani, Asif

    2015-11-01

    Structural fire engineering (SFE) is a relatively new interdisciplinary subject, which requires a comprehensive knowledge of heat transfer, fire dynamics and structural analysis. It is predominantly the community of structural engineers who currently carry out most of the structural fire engineering research and design work. The structural engineering curriculum in universities and colleges do not usually include courses in heat transfer and fire dynamics. In some institutions of higher education, there are graduate courses for fire resistant design which focus on the design approaches in codes. As a result, structural engineers who are responsible for structural fire safety and are competent to do their jobs by following the rules specified in prescriptive codes may find it difficult to move toward performance-based fire safety design which requires a deep understanding of both fire and heat. Fire safety engineers, on the other hand, are usually focused on fire development and smoke control, and may not be familiar with the heat transfer principles used in structural fire analysis, or structural failure analysis. This paper discusses the fundamental heat transfer principles in thermal calculation of structures in fire, which might serve as an educational guide for students, engineers and researchers. Insights on problems which are commonly ignored in performance based fire safety design are also presented.

  7. Void formation in pure aluminium irradiated with high-energetic electron beams and gamma-quanta

    DEFF Research Database (Denmark)

    Gan, V. V.; Ozhigou, L. S.; Yamnitsky, V. A.

    1983-01-01

    The spatial distribution of displaced atoms and helium atoms and also the spectra of damaging energies of primary displaced atoms in a thick aluminium target irradiated with electrons of 225 MeV energy were calculated. Pure aluminium (99.9999%) irradiated up to 0.04 dose was studied by electron-m......-microscopy. Voids of size 5 to 40 nm were obtained and their vacancy nature was estimated. The dislocation structure of the material was studied...

  8. "Dark energy" in the Local Void

    Science.gov (United States)

    Villata, M.

    2012-05-01

    The unexpected discovery of the accelerated cosmic expansion in 1998 has filled the Universe with the embarrassing presence of an unidentified "dark energy", or cosmological constant, devoid of any physical meaning. While this standard cosmology seems to work well at the global level, improved knowledge of the kinematics and other properties of our extragalactic neighborhood indicates the need for a better theory. We investigate whether the recently suggested repulsive-gravity scenario can account for some of the features that are unexplained by the standard model. Through simple dynamical considerations, we find that the Local Void could host an amount of antimatter (˜5×1015 M ⊙) roughly equivalent to the mass of a typical supercluster, thus restoring the matter-antimatter symmetry. The antigravity field produced by this "dark repulsor" can explain the anomalous motion of the Local Sheet away from the Local Void, as well as several other properties of nearby galaxies that seem to require void evacuation and structure formation much faster than expected from the standard model. At the global cosmological level, gravitational repulsion from antimatter hidden in voids can provide more than enough potential energy to drive both the cosmic expansion and its acceleration, with no need for an initial "explosion" and dark energy. Moreover, the discrete distribution of these dark repulsors, in contrast to the uniformly permeating dark energy, can also explain dark flows and other recently observed excessive inhomogeneities and anisotropies of the Universe.

  9. Calculation of band structure in (101)-biaxially strained Si

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The structure model used for calculation was defined according to Vegard’s rule and Hooke’s law. Calculations were performed on the electronic structures of(101)-biaxially strained Si on relaxed Si1-X GeX alloy with Ge fraction ranging from X = 0 to 0.4 in steps of 0.1 by CASTEP approach. It was found that [±100] and [00±1] valleys(-4) splitting from the [0±10] valley(-2) constitute the conduction b0and(CB) edge,that valence band(VB) edge degeneracy is partially lifted and that the electron mass is un-altered under strain while the hole mass decreases in the [100] and [010] directions. In addition,the fitted dependences of CB splitting energy,VB splitting energy and indirect bandgap on X are all linear.

  10. A Cosmic Void Catalog of SDSS DR12 BOSS Galaxies

    CERN Document Server

    Mao, Qingqing; Scherrer, Robert J; Scoccimarro, Roman; Tinker, Jeremy L; McBride, Cameron K; Neyrinck, Mark C; Schneider, Donald P; Pan, Kaike; Bizyaev, Dmitry; Malanushenko, Elena; Malanushenko, Viktor

    2016-01-01

    We present a cosmic void catalog using the large-scale structure galaxy catalog from the Baryon Oscillation Spectroscopic Survey (BOSS). This galaxy catalog is part of the Sloan Digital Sky Survey (SDSS) Data Release 12 and is the final catalog of SDSS-III. We take into account the survey boundaries, masks, and angular and radial selection functions, and apply the ZOBOV void finding algorithm to the galaxy catalog. After making quality cuts to ensure that the voids represent real underdense regions, we identify 1228 voids with effective radii spanning the range 20-100Mpc/h and with central densities that are, on average, 30% of the mean sample density. We discuss the basic statistics of voids, such as their size and redshift distributions, and measure the radial density profile of the voids via a stacking technique. In addition, we construct mock void catalogs from 1000 mock galaxy catalogs, and find that the properties of BOSS voids are in good agreement with those in the mock catalogs. We compare the stella...

  11. Tensor anisotropy as a tracer of cosmic voids

    CERN Document Server

    Bustamante, Sebastian

    2015-01-01

    We present a new method to find voids in cosmological simulations based on the tidal and the velocity shear tensors definitions of the cosmic web. We use the fractional anisotropy (FA) computed from the eigenvalues of each web scheme as a void tracer. We identify voids using a watershed transform based on the local minima of the FA field without making any assumption on the shape or structure of the voids. We test the method on the Bolshoi simulation and report on the abundance and radial averaged profiles for the density, velocity and fractional anisotropy. We find that voids in the velocity shear web are smaller than voids in the tidal web, with a particular overabundance of very small voids in the inner region of filaments/sheets. We classify voids as subcompensated/overcompansated depending on the absence/presence of an overdense matter ridge in their density profile, finding that close to $65\\%$ and $35\\%$ of the total population are classified into each category, respectively. Finally, we find evidence ...

  12. Warmth Elevating the Depths: Shallower Voids with Warm Dark Matter

    CERN Document Server

    Yang, Lin F; Aragon-Calvo, Miguel A; Silk, Joseph

    2014-01-01

    Warm dark matter (WDM) has been proposed as an alternative to cold dark matter (CDM), to resolve issues such as the apparent lack of satellites around the Milky Way. Even if WDM is not the answer to observational issues, it is essential to constrain the nature of the dark matter. The effect of WDM on haloes has been extensively studied, but the small-scale initial smoothing in WDM also affects the present-day cosmic web and voids. It suppresses the cosmic "sub-web" inside voids, and the formation of both void haloes and subvoids. In N-body simulations run with different assumed WDM masses, we identify voids with the zobov algorithm, and cosmic-web components with the origami algorithm. As dark-matter warmth increases, the initial-conditions smoothing increases, and the number of voids and subvoids is suppressed. Also, void density profiles change, their shapes become flatter inside the void radius, while edges of the voids remain unchanged. Also, filaments and walls become cleaner, as the sub-structures in be...

  13. Inverse boundary element calculations based on structural modes

    DEFF Research Database (Denmark)

    Juhl, Peter Møller

    2007-01-01

    The inverse problem of calculating the flexural velocity of a radiating structure of a general shape from measurements in the field is often solved by combining a Boundary Element Method with the Singular Value Decomposition and a regularization technique. In their standard form these methods solve...... for the unknown normal velocities of the structure at the relatively large number of nodes in the numerical model. Efficiently the regularization technique smoothes the solution spatially, since a fast spatial variation is associated with high index singular values, which is filtered out or damped...... in the regularization. Hence, the effective number of degrees of freedom in the model is often much lower than the number of nodes in the model. The present paper deals with an alternative formulation possible for the subset of radiation problems in which a (structural) modal expansion is known for the structure...

  14. Ab initio calculations of yttrium nitride: structural and electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Zerroug, S.; Ali Sahraoui, F. [Universite Ferhat Abbas, Laboratoire d' Optoelectronique et Composants, Departement de Physique, Setif (Algeria); Bouarissa, N. [King Khalid University, Department of Physics, Faculty of Science, P.O. Box 9004, Abha (Saudi Arabia)

    2009-11-15

    Using first principles total energy calculations within the full-potential linearized augmented plane wave method, we have studied the structural and electronic properties of yttrium nitride (YN) in the three phases, namely wurtzite, caesium chloride and rocksalt structures. The calculations are performed at zero and under hydrostatic pressure. In agreement with previous findings, it is found that the favored phase for YN is the rocksalt-like structure. We predict that at zero pressure YN in the rocksalt structure is a semiconductor with an indirect bandgap of 0.8 eV. A phase transition from a rocksalt to a caesium chloride structure is found to occur at {proportional_to}134 GPa. Besides, a transition from an indirect ({gamma}-X) bandgap semiconductor to a direct (X-X) one is predicted at pressure of {proportional_to}84 GPa. For the electron effective mass of rocksalt YN, these are the first results, to our knowledge. The information derived from the present study may be useful for the use of YN as an active layer in electronic devices such as diodes and transistors. (orig.)

  15. Calculation of hypersonic shock structure using flux-split algorithms

    Science.gov (United States)

    Eppard, W. M.; Grossman, B.

    1991-01-01

    There exists an altitude regime in the atmosphere that is within the continuum domain, but wherein the conventional Navier-Stokes equations cease to be accurate. The altitude limits for this so called continuum transition regime depend on vehicle size and speed. Within this regime the thickness of the bow shock wave is no longer negligible when compared to the shock stand-off distance and the peak radiation intensity occurs within the shock wave structure itself. For this reason it is no longer valid to treat the shock wave as a discontinuous jump and it becomes necessary to compute through the shock wave itself. To accurately calculate hypersonic flowfields, the governing equations must be capable of yielding realistic profiles of flow variables throughout the structure of a hypersonic shock wave. The conventional form of the Navier-Stokes equations is restricted to flows with only small departures from translational equilibrium; it is for this reason they do not provide the capability to accurately predict hypersonic shock structure. Calculations in the continuum transition regime, therefore, require the use of governing equations other than Navier-Stokes. Several alternatives to Navier-Stokes are discussed; first for the case of a monatomic gas and then for the case of a diatomic gas where rotational energy must be included. Results are presented for normal shock calculations with argon and nitrogen.

  16. PRECISION COSMOGRAPHY WITH STACKED VOIDS

    Energy Technology Data Exchange (ETDEWEB)

    Lavaux, Guilhem [Department of Physics, University of Illinois at Urbana-Champaign, 1002 West Green Street, Urbana, IL 61801 (United States); Wandelt, Benjamin D. [UPMC Univ Paris 06, UMR 7095, Institut d' Astrophysique de Paris, 98 bis, boulevard Arago, 75014 Paris (France)

    2012-08-01

    We present a purely geometrical method for probing the expansion history of the universe from the observation of the shape of stacked voids in spectroscopic redshift surveys. Our method is an Alcock-Paczynski (AP) test based on the average sphericity of voids posited on the local isotropy of the universe. It works by comparing the temporal extent of cosmic voids along the line of sight with their angular, spatial extent. We describe the algorithm that we use to detect and stack voids in redshift shells on the light cone and test it on mock light cones produced from N-body simulations. We establish a robust statistical model for estimating the average stretching of voids in redshift space and quantify the contamination by peculiar velocities. Finally, assuming that the void statistics that we derive from N-body simulations is preserved when considering galaxy surveys, we assess the capability of this approach to constrain dark energy parameters. We report this assessment in terms of the figure of merit (FoM) of the dark energy task force and in particular of the proposed Euclid mission which is particularly suited for this technique since it is a spectroscopic survey. The FoM due to stacked voids from the Euclid wide survey may double that of all other dark energy probes derived from Euclid data alone (combined with Planck priors). In particular, voids seem to outperform baryon acoustic oscillations by an order of magnitude. This result is consistent with simple estimates based on mode counting. The AP test based on stacked voids may be a significant addition to the portfolio of major dark energy probes and its potentialities must be studied in detail.

  17. Real-time feedback from iterative electronic structure calculations.

    Science.gov (United States)

    Vaucher, Alain C; Haag, Moritz P; Reiher, Markus

    2016-04-05

    Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm used and the necessity to provide data in fixed and short time intervals for real-time rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of real-time quantum chemistry, the mediator takes the form of a surrogate potential that has the same local shape as the first-principles potential and can be evaluated efficiently to deliver atomic forces as real-time feedback. The surrogate potential is updated continuously by electronic structure calculations and guarantees to provide a reliable response to the operator for any molecular structure. To demonstrate the application of iterative electronic structure methods in real-time reactivity exploration, we implement self-consistent semiempirical methods as the data source and apply the surrogate-potential mediator to deliver reliable real-time feedback.

  18. The calculation of satellite line structures in highly stripped plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Abdallah, J. Jr.; Kilcrease, D.P. [Los Alamos National Lab., NM (United States); Faenov, A.Ya.; Pikuz, T.A. [Multicharged Ion Spectra Data Center, Moscow (Russian Federation)

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Recently developed high-resolution x-ray spectrographs have made it possible to measure satellite structures from various plasma sources with great detail. These lines are weak optically thin lines caused by the decay of dielectronic states and generally accompany the resonance lines of H-like and He-like ions. The Los Alamos atomic physics and kinetics codes provide a unique capability for calculating the position and intensities of such lines. These programs have been used to interpret such highly resolved spectral measurements from pulsed power devices and laser produced plasmas. Some of these experiments were performed at the LANL Bright Source and Trident laser facilities. The satellite structures are compared with calculations to diagnose temperatures and densities. The effect of non-thermal electron distributions of electrons on calculated spectra was also considered. Collaborations with Russian scientists have added tremendous value to this research die to their vast experience in x-ray spectroscopy.

  19. Electronic-structure calculations of large cadmium chalcogenide nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Frenzel, Johannes [Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum (Germany); Joswig, Jan-Ole [Physikalische Chemie, Technische Universitaet Dresden (Germany)

    2012-02-15

    In this paper, we will review our studies of large cadmium chalcogenide nanoparticles and present some new results on cadmium telluride systems. All calculations have been performed using density-functional based methods. The studies deal with the structural properties of saturated and unsaturated nanoparticles where the surfactants generally are hydrogen atoms or thiol groups. We have focused on the investigation of the density of states, the Mulliken charges, the eigenvalue spectra, and the spatial distributions of the frontier orbitals. Optical excitation spectra of pure CdS and CdSe/CdS core-shell systems have been calculated using a linear-response formalism. The reviewed studies are compared to the state of the art of modeling large cadmium chalcogenide particles. Optical excitations in large saturated cadmium chalcogenide nanoparticles with several thousand atoms. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Computational aspects of sensitivity calculations in linear transient structural analysis

    Science.gov (United States)

    Greene, W. H.; Haftka, R. T.

    1991-01-01

    The calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, and transient response problems is studied. Several existing sensitivity calculation methods and two new methods are compared for three example problems. Approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite model. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models. This was found to result in poor convergence of stress sensitivities in several cases. Two semianalytical techniques are developed to overcome this poor convergence. Both new methods result in very good convergence of the stress sensitivities; the computational cost is much less than would result if the vibration modes were recalculated and then used in an overall finite difference method.

  1. First-Principles Calculation of the Structure of Mercury

    CERN Document Server

    Mehl, M J

    1995-01-01

    Mercury has perhaps the strangest behavior of any of the metals. Although the other metals in column IIB have an $hcp$ ground state, mercury's ground state is the body centered tetragonal $\\beta$Hg phase. The most common phase of mercury is the rhombohedral $\\alpha$Hg phase, which is stable from 79K to the melting point and meta-stable below 79K. Another rhombohedral phase, calculations are used to study the energetics of the various phases of mercury. Even when partial spin-orbit effects are included, the calculations indicate that the hexagonal close packed structure is the ground state. It is suggested that a better treatment of the spin-orbit interaction might alter this result.

  2. Electronic structure calculations toward new potentially AChE inhibitors

    Science.gov (United States)

    de Paula, A. A. N.; Martins, J. B. L.; Gargano, R.; dos Santos, M. L.; Romeiro, L. A. S.

    2007-10-01

    The main purpose of this study was the use of natural non-isoprenoid phenolic lipid of cashew nut shell liquid from Anacardium occidentale as lead material for generating new potentially candidates of acetylcholinesterase inhibitors. Therefore, we studied the electronic structure of 15 molecules derivatives from the cardanol using the following groups: methyl, acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, N, N-diethylamine, piperidine, pyrrolidine, and N-benzylamine. The calculations were performed at RHF level using 6-31G, 6-31G(d), 6-31+G(d) and 6-311G(d,p) basis functions. Among the proposed compounds we found that the structures with substitution by acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, and pyrrolidine groups were better correlated to rivastigmine indicating possible activity.

  3. Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.

    Science.gov (United States)

    Monastyrskii, Liubomyr S; Boyko, Yaroslav V; Sokolovskii, Bogdan S; Potashnyk, Vasylyna Ya

    2016-12-01

    An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range.

  4. Efficient Execution of Electronic Structure Calculations on SMP Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ustemirov, Nurzhan [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    Applications augmented with adaptive capabilities are becoming common in parallel computing environments. For large-scale scientific applications, dynamic adjustments to a computationally-intensive part may lead to a large pay-off in facilitating efficient execution of the entire application while aiming at avoiding resource contention. Application-specific knowledge, often best revealed during the run-time, is required to initiate and time these adjustments. In particular, General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio quantum chemistry that places significant demands on the high-performance computing platforms. Certain electronic structure calculations are characterized by high consumption of a particular resource, such as CPU, main memory, or disk I/O. This may lead to resource contention among concurrent GAMESS jobs and other programs in the dynamically changing environment. Thus, it is desirable to improve GAMESS calculations by means of dynamic adaptations. In this thesis, we show how an application- or algorithm-specific knowledge may play a significant role in achieving this goal. The choice of implementation is facilitated by a module-driven middleware easily integrated with GAMESS that assesses resource consumption and invokes GAMESS adaptations to the system environment. We show that the throughput of GAMESS jobs may be improved greatly as a result of such adaptations.

  5. Computational aspects of sensitivity calculations in transient structural analysis

    Science.gov (United States)

    Greene, William H.; Haftka, Raphael T.

    1988-01-01

    A key step in the application of formal automated design techniques to structures under transient loading is the calculation of sensitivities of response quantities to the design parameters. This paper considers structures with general forms of damping acted on by general transient loading and addresses issues of computational errors and computational efficiency. The equations of motion are reduced using the traditional basis of vibration modes and then integrated using a highly accurate, explicit integration technique. A critical point constraint formulation is used to place constraints on the magnitude of each response quantity as a function of time. Three different techniques for calculating sensitivities of the critical point constraints are presented. The first two are based on the straightforward application of the forward and central difference operators, respectively. The third is based on explicit differentiation of the equations of motion. Condition errors, finite difference truncation errors, and modal convergence errors for the three techniques are compared by applying them to a simple five-span-beam problem. Sensitivity results are presented for two different transient loading conditions and for both damped and undamped cases.

  6. On cavitation instabilities with interacting voids

    DEFF Research Database (Denmark)

    Tvergaard, Viggo

    2012-01-01

    voids so far apart that the radius of the plastic zone around each void is less than 1% of the current spacing between the voids, can still affect each others at the occurrence of a cavitation instability such that one void stops growing while the other grows in an unstable manner. On the other hand...

  7. Alignment of voids in the cosmic web

    NARCIS (Netherlands)

    Platen, Erwin; van de Weygaert, Rien; Jones, Bernard J. T.

    2008-01-01

    We investigate the shapes and mutual alignment of voids in the large-scale matter distribution of a Lambda cold dark matter (Lambda CDM) cosmology simulation. The voids are identified using the novel watershed void finder (WVF) technique. The identified voids are quite non-spherical and slightly pro

  8. Alignment of voids in the cosmic web

    NARCIS (Netherlands)

    Platen, Erwin; van de Weygaert, Rien; Jones, Bernard J. T.

    2008-01-01

    We investigate the shapes and mutual alignment of voids in the large-scale matter distribution of a Lambda cold dark matter (Lambda CDM) cosmology simulation. The voids are identified using the novel watershed void finder (WVF) technique. The identified voids are quite non-spherical and slightly

  9. Effect of Temperature on the Void Growth in Pure Aluminium at High Strain-Rate Loading

    Institute of Scientific and Technical Information of China (English)

    QI Mei-Lan; HE Hong-Liang; YAN Shi-Lin

    2007-01-01

    @@ With the environment temperature varying from 273K to 773K, the dynamic process of void growth in pure aluminium at high strain-rate loading is calculated based on the dynamic growth equation of a void with internal pressure. The result shows that the effect of temperature on the growth of void should be emphasized. Because the initial pressure of void with gas will increase and the viscosity of materials will decrease with the rising of temperature, the growth of void is accelerated. Furthermore, material inertia restrains the growth of void evidently when the diameter exceeds 10μm. The effect of surface tension is very weak in the whole process of void growth.

  10. Precision cosmography with stacked voids

    CERN Document Server

    Lavaux, Guilhem

    2011-01-01

    We present a purely geometrical method for probing the expansion history of the Universe from the observation of the shape of stacked voids in spectroscopic re dshift surveys. Our method is an Alcock-Pasczinsky test based on the average sphericity of voids posited on the local isotropy of the Universe. It works by comparing the temporal extent of cosmic voids along the line of sight with their angular, spatial extent. We describe the algorithm that we use to detect and stack voids in redshift shells on the light cone and test it on mock light cones produced from N-body simulations. We establish a robust statistical model for estimating the average stretching of voids in redshift space and quantify the contamination by peculiar velocities. Finally, we assess the capability of this approach to constrain dark energy parameters in terms of the figure of merit (FoM) of the dark energy task force and in particular of the proposed Euclid mission which is particularly suited for this technique since it is a spectrosc...

  11. Gradient type optimization methods for electronic structure calculations

    CERN Document Server

    Zhang, Xin; Wen, Zaiwen; Zhou, Aihui

    2013-01-01

    The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically while approaches with convergence guarantee for solving the latter are often not competitive to SCF numerically. In this paper, we study gradient type methods for solving the direct minimization problem by constructing new iterations along the gradient on the Stiefel manifold. Global convergence (i.e., convergence to a stationary point from any initial solution) as well as local convergence rate follows from the standard theory for optimization on manifold directly. A major computational advantage is that the computation of linear eigenvalue problems is no longer needed. The main costs of our approaches arise from the assembling of the total energy functional and its grad...

  12. Structure and flow calculation of cake layer on microfiltration membranes

    Institute of Scientific and Technical Information of China (English)

    Yadong Yu; Zhen Yang; Yuanyuan Duan

    2017-01-01

    Submerged membrane bioreactors (SMBR) are widely used in wastewater treatment.The permeability of a membrane declines rapidly because of the formation of a cake layer on the membrane surface.In this paper,a multiple staining protocol was conducted to probe the four major foulants in the cake layer formed on a filtration membrane.Fluorescent images of the foulants were obtained using a confocal laser scanning microscope (CLSM).The three dimensional structure of the cake layer was reconstructed,and the internal flow was calculated using computational fluid dynamics (CFD).Simulation results agreed well with the experimental data on the permeability of the cake layer during filtration and showed better accuracy than the calculation by Kozeny-Carman method.β-D-Glucopyranose polysaccharides and proteins are the two main foulants with relatively large volume fractions,while α-D-glucopyranose polysaccharides and nucleic acids have relatively large specific surface areas.The fast growth of β-D-glucopyranose polysaccharides in the volume fraction is mainly responsible for the increase in cake volume fraction and the decrease in permeability.The specific area,or the aggregation/dispersion of foulants,is less important to its permeability compared to its volume fraction.

  13. Adaptations in Electronic Structure Calculations in Heterogeneous Environments

    Energy Technology Data Exchange (ETDEWEB)

    Talamudupula, Sai [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model is limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.

  14. Molecular Structure, Theoretical Calculation and Thermodynamic Properties of Tebuconazole

    Institute of Scientific and Technical Information of China (English)

    MA Haixia; SONG Jirong; HUANG Ting; LU Xingqiang; XU Kangzhen; SUN Xiaohong

    2009-01-01

    Single crystals of 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-pentom-3-ol (tebuconazole) were obtained in toluene. The single-crystal X-ray diffraction studies showed that it crystallized in the monoclinic system, with space group P2(1)/c and crystal parameters of a= 1.1645(1) nm, b= 1.6768(2) nm, c= 1.7478(2) nm,β=92.055(2)°, Dc= 1.199 g/cm3, Z=4 and F(000)= 1312. Density functional theory (DFT) B3LYP was employed to optimize the structure and calculate the frequencies of tebuconazole. The calculated geometrical parameters are close to the corresponding experimental ones. The specific heat capacity of the title compound was determined with continuous Cp mode of a mircocalorimeter. In the determining temperature range from 283 to 353 K, the special heat capacity of the title compound presents good linear relation with temperature. Using the determined relation-ship of Cp with temperature T, thermodynamic functions (enthalpy, entropy and Gibbs free energy) of the title compound between 283 and 353 K, relative to the standard temperature 298.15 K, were derived through thermody-namic relationship.

  15. The Void Galaxy Survey: Morphology and Star Formation Properties of Void Galaxies

    CERN Document Server

    Beygu, B; van der Hulst, J M; Peletier, R; Jarrett, T; van de Weygaert, R; van Gorkom, J H; Aragón-Calvo, M

    2015-01-01

    We present the structural and star formation properties of 59 void galaxies as part of the Void Galaxy Survey (VGS). Our aim is to study in detail the physical properties of these void galaxies and study the effect of the void environment on galaxy properties. We use Spitzer 3.6 $\\rm{\\mu m}$ and B-band imaging to study the morphology and color of the VGS galaxies. For their star formation properties, we use Halpha and GALEX near-UV imaging. We compare our results to a range of galaxies of different morphologies in higher density environments. We find that the VGS galaxies are in general disk dominated and star forming galaxies. Their star formation rates are, however, often less than 1 $\\rm{M_{\\odot}}$ $\\rm{yr^{-1}}$. There are two early-type galaxies in our sample as well. In $\\rm{r_{e}}$ versus $\\rm{M_{B}}$ parameter space, VGS galaxies occupy the same space as dwarf irregulars and spirals.

  16. QED Based Calculation of the Fine Structure Constant

    Energy Technology Data Exchange (ETDEWEB)

    Lestone, John Paul [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-10-13

    Quantum electrodynamics is complex and its associated mathematics can appear overwhelming for those not trained in this field. Here, semi-classical approaches are used to obtain a more intuitive feel for what causes electrostatics, and the anomalous magnetic moment of the electron. These intuitive arguments lead to a possible answer to the question of the nature of charge. Virtual photons, with a reduced wavelength of λ, are assumed to interact with isolated electrons with a cross section of πλ2. This interaction is assumed to generate time-reversed virtual photons that are capable of seeking out and interacting with other electrons. This exchange of virtual photons between particles is assumed to generate and define the strength of electromagnetism. With the inclusion of near-field effects the model presented here gives a fine structure constant of ~1/137 and an anomalous magnetic moment of the electron of ~0.00116. These calculations support the possibility that near-field corrections are the key to understanding the numerical value of the dimensionless fine structure constant.

  17. "Compu-Void II": the computerized voiding diary.

    Science.gov (United States)

    Rabin, J M; McNett, J; Badlani, G H

    1996-02-01

    We have previously described an electronic voiding diary, "Compu-Void" (Copyright, 1990) developed to automate recording of bladder symptoms (Rabin et al., 1993). Our objectives in this, the second phase of this study, were to examine a group of subject and control patients' preference and compliance with regard to the "Compu-Void" (CV) compared to the standard written voiding diary (WD), to compare the two methods with respect to the amount and type of information obtained and to determine whether or not the order of use of each recording method influenced results in the subject group. Thirty-six women between the ages of 20 and 84 with bladder symptomatology were compared to a group 36 age-matched women. In 100% of subjects and 95% of control patients, CV entries exceeded the number made with the WD in voiding events and in subjects, in incontinent episodes recorded (P < 0.0005 and P < 0.005, respectively). Over 98% of subjects and over 80% of control patients preferred CV over the WD (p < 0.0005). The order of use of each recording method in subjects made no significant difference with regard to the volume of information obtained (p < 0.407), number of urinary leakage events recorded (p < 0.494), and fluid intake patterns (p < 0.410). Patient impressions of, and compliance with each method were not affected by order of use. The only difference regarding order of use was that most subjects who used the CV first also found the WD to be tedious (61% vs 14%). Our results suggest increased volume of data and of patient compliance in reporting bladder symptoms and events using CV, and that order of use is not an important factor in determining patient impressions of the two methods. The majority of subject and control patients preferred CV over traditional methods. An updated version of the software and hardware is also included.

  18. NUMERICAL CALCULATIONS IN GEOMECHANICS APPLICABLE TO LINEAR STRUCTURES

    Directory of Open Access Journals (Sweden)

    Vlasov Aleksandr Nikolaevich

    2012-10-01

    Full Text Available The article covers the problem of applicability of finite-element and engineering methods to the development of a model of interaction between pipeline structures and the environment in the complex conditions with a view to the simulation and projection of exogenous geological processes, trustworthy assessment of their impacts on the pipeline, and the testing of varied calculation methodologies. Pipelining in the areas that have a severe continental climate and permafrost soils is accompanied by cryogenic and exogenous processes and developments. It may also involve the development of karst and/or thermokarst. The adverse effect of the natural environment is intensified by the anthropogenic impact produced onto the natural state of the area, causing destruction of forests and other vegetation, changing the ratio of soils in the course of the site planning, changing the conditions that impact the surface and underground waters, and causing the thawing of the bedding in the course of the energy carrier pumping, etc. The aforementioned consequences are not covered by effective regulatory documents. The latter constitute general and incomplete recommendations in this respect. The appropriate mathematical description of physical processes in complex heterogeneous environments is a separate task to be addressed. The failure to consider the above consequences has repeatedly caused both minor damages (denudation of the pipeline, insulation stripping and substantial accidents; the rectification of their consequences was utterly expensive. Pipelining produces a thermal impact on the environment; it may alter the mechanical properties of soils and de-frost the clay. The stress of the pipeline is one of the principal factors that determines its strength and safety. The pipeline stress exposure caused by loads and impacts (self-weight, internal pressure, etc. may be calculated in advance, and the accuracy of these calculations is sufficient for practical

  19. Void fraction prediction in saturated flow boiling

    Energy Technology Data Exchange (ETDEWEB)

    Francisco J Collado [Dpto de Ingenieria Mecanica-Motores Termicos, CPS-B, Universidad de Zaragoza, Maria de Luna 50018-Zaragoza (Spain)

    2005-07-01

    Full text of publication follows: An essential element in thermal-hydraulics is the accurate prediction of the vapor void fraction, or fraction of the flow cross-sectional area occupied by steam. Recently, the author has suggested to calculate void fraction working exclusively with thermodynamic properties. It is well known that the usual 'flow' quality, merely a mass flow rate ratio, is not at all a thermodynamic property because its expression in function of thermodynamic properties includes the slip ratio, which is a parameter of the process not a function of state. By the other hand, in the classic and well known expression of the void fraction - in function of the true mass fraction of vapor (also called 'static' quality), and the vapor and liquid densities - does not appear the slip ratio. Of course, this would suggest a direct procedure for calculating the void fraction, provided we had an accurate value of the true mass fraction of vapor, clearly from the heat balance. However the classic heat balance is usually stated in function of the 'flow' quality, what sounds really contradictory because this parameter, as we have noted above, is not at all a thermodynamic property. Then we should check against real data the actual relationship between the thermodynamic properties and the applied heat. For saturated flow boiling just from the inlet of the heated tube, and not having into account the kinetic and potential terms, the uniform applied heat per unit mass of inlet water and per unit length (in short, specific linear heat) should be closely related to a (constant) slope of the mixture enthalpy. In this work, we have checked the relation between the specific linear heat and the thermodynamic enthalpy of the liquid-vapor mixture using the actual mass fraction. This true mass fraction is calculated using the accurate measurements of the outlet void fraction taken during the Cambridge project by Knights and Thom in the sixties for

  20. Synthesis, Crystal Structural Investigations, and DFT Calculations of Novel Thiosemicarbazones

    Directory of Open Access Journals (Sweden)

    Brian J. Anderson

    2016-02-01

    Full Text Available The crystal and molecular structures of three new thiosemicarbazones, 2-[1-(2-hydroxy-5-methoxyphenylethylidene]-N-methyl-hydrazinecarbothioamide monohydrate (1, 2-[1-(2-hydroxy-5-methoxyphenylethylidene]-N-ethyl-hydrazinecarbothioamide (2 and 2-[1-(2-hydroxy-4-methoxyphenylethylidene]-N-ethyl-hydrazinecarbothioamide acetonitrile solvate (3, are reported and confirmed by single crystal X-ray diffraction, NMR and UV-vis spectroscopic data. Compound (1, C11H15N3O2S·H2O, crystallizes in the monoclinic with space group P21/c, with cell parameters a = 8.2304(3 Å, b = 16.2787(6 Å, c = 9.9708(4 Å, and β = 103.355(4°. Compound (2, C12H17N3O2S, crystallizes in the C2/c space group with cell parameters a = 23.3083(6 Å, b = 8.2956(2 Å, c = 13.5312(3 Å, β = 91.077(2°. Compound (3, C11H15N3O2S·C2H3N, crystallizes in the triclinic P-1 space group with cell constants a = 8.9384(7 Å, b = 9.5167(8 Å, c = 10.0574(8 Å, α = 110.773(7°, β = 92.413(6°, and γ = 90.654(7°. DFT B3LYP/6-31(G geometry optimized molecular orbital calculations were also performed and frontier molecular orbitals of each compound are displayed. The correlations between the calculated molecular orbital energies (eV for the surfaces of the frontier molecular orbitals to the electronic excitation transitions from the absorption spectra of each compound have been proposed. Additionally, similar correlations observed among three closely related compounds, (4, 2-[1-(2-hydroxy-4-methoxyphenylethylidene]-N-methyl-hydrazinecarbothioamide, (5, 2-[1-(2-hydroxy-6-methoxyphenylethylidene]-N-methyl-hydrazinecarbothioamide acetonitrile monosolvate and (6, 2-[1-(2-hydroxy-6-methoxyphenylethylidene]-N-ethyl-hydrazinecarbothioamide, examining structural differences from the substitution of the methoxy group from the phenyl ring (4, 5, or 6 position and the substitution of the terminal amine (methyl or ethyl to their frontier molecular orbital surfaces and from their Density Functional

  1. Computational method for general multicenter electronic structure calculations.

    Science.gov (United States)

    Batcho, P F

    2000-06-01

    Here a three-dimensional fully numerical (i.e., chemical basis-set free) method [P. F. Batcho, Phys. Rev. A 57, 6 (1998)], is formulated and applied to the calculation of the electronic structure of general multicenter Hamiltonian systems. The numerical method is presented and applied to the solution of Schrödinger-type operators, where a given number of nuclei point singularities is present in the potential field. The numerical method combines the rapid "exponential" convergence rates of modern spectral methods with the multiresolution flexibility of finite element methods, and can be viewed as an extension of the spectral element method. The approximation of cusps in the wave function and the formulation of multicenter nuclei singularities are efficiently dealt with by the combination of a coordinate transformation and a piecewise variational spectral approximation. The complete system can be efficiently inverted by established iterative methods for elliptical partial differential equations; an application of the method is presented for atomic, diatomic, and triatomic systems, and comparisons are made to the literature when possible. In particular, local density approximations are studied within the context of Kohn-Sham density functional theory, and are presented for selected subsets of atomic and diatomic molecules as well as the ozone molecule.

  2. ACK filling void first algorithm and performance for asynchronous OPS

    Science.gov (United States)

    Liu, Huanlin; Shi, Yonghe; Chen, Qianbin; Pan, Yingjun

    2007-11-01

    OPS with feedback shared FDL buffer produce large voids due to FDL buffers only supplying discrete step delay and causing FDL queue virtually occupation. By analyzing the TCP traffic and ACK packets feature, the ACK packet void filling first scheduling is presented to decrease packet loss rate and to reduce the FDL voids. When the FDL buffer void size is fit for the ACK packet, the ACK packet is scheduled to FDL immediately. An ACK and non-ACK packets difference and process flow is designed according the TCP packet frame structure. Compared with the conventional FIFO scheduling and smallest FDL void first scheduling, the algorithm reduces greatly the number of ACK occupying the FDL buffer and eliminates large numbers of ACK's bad influence on efficiency of IP data transmission under different FDL buffer depth and traffic load. The results of simulation show that the proposed scheduling makes use of ACK packets first void filling scheduling mechanism to reduce FDL excess load, increases output utilization and reduce packet loss ratio for asynchronous optical network. This approach is shown to minimize the FDL numbers with the feature of high stabilization and photonic integration and to improve real time TCP traffic performance for Internet network.

  3. Coupling effects of void size and void shape on the growth of prolate ellipsoidal microvoid

    Institute of Scientific and Technical Information of China (English)

    Minsheng Huang; Zhenhuan Li; Cheng Wang

    2005-01-01

    The combined effects of void size and void shape on the void growth are studied by using the classical spectrum method. An infinite solid containing an isolated prolate spheroidal void is considered to depict the void shape effect and the Fleck-Hutchinson phenomenological strain gradient plasticity theory is employed to capture the size effects. It is found that the combined effects of void size and void shape are mainly controlled by the remote stress triaxiality. Based on this, a new size-dependent void growth model similar to the Rice-Tracey model is proposed and an important conclusion about the size-dependent void growth is drawn: the growth rate of the void with radius smaller than a critical radius rc may be ignored. It is interesting that rc is a material constant independent of the initial void shape and the remote stress triaxiality.

  4. CT measurements of SAP voids in concrete

    DEFF Research Database (Denmark)

    Laustsen, Sara; Bentz, Dale P.; Hasholt, Marianne Tange

    2010-01-01

    X-ray computed tomography (CT) scanning is used to determine the SAP void distribution in hardened concrete. Three different approaches are used to analyse a binary data set created from CT measurement. One approach classifies a cluster of connected, empty voxels (volumetric pixel of a 3D image......) as one void, whereas the other two approaches are able to classify a cluster of connected, empty voxels as a number of individual voids. Superabsorbent polymers (SAP) have been used to incorporate air into concrete. An advantage of using SAP is that it enables control of the amount and size...... of the created air voids. The results indicate the presence of void clusters. To identify the individual voids, special computational approaches are needed. The addition of SAP results in a dominant peak in two of the three air void distributions. Based on the position (void diameter) of the peak, it is possible...

  5. CT measurements of SAP voids in concrete

    DEFF Research Database (Denmark)

    Laustsen, Sara; Bentz, Dale P.; Hasholt, Marianne Tange;

    2010-01-01

    X-ray computed tomography (CT) scanning is used to determine the SAP void distribution in hardened concrete. Three different approaches are used to analyse a binary data set created from CT measurement. One approach classifies a cluster of connected, empty voxels (volumetric pixel of a 3D image......) as one void, whereas the other two approaches are able to classify a cluster of connected, empty voxels as a number of individual voids. Superabsorbent polymers (SAP) have been used to incorporate air into concrete. An advantage of using SAP is that it enables control of the amount and size...... of the created air voids. The results indicate the presence of void clusters. To identify the individual voids, special computational approaches are needed. The addition of SAP results in a dominant peak in two of the three air void distributions. Based on the position (void diameter) of the peak, it is possible...

  6. Effects of void size and gas content on electrical breakdown in lightweight, mechanically compliant, void-filled dielectrics

    Science.gov (United States)

    Anderson, R. A.; Lagasse, R. R.; Russick, E. M.; Schroeder, J. L.

    2002-03-01

    Dielectric potting materials (encapsulants) are used to prevent air breakdown in high-voltage electrical devices. We report breakdown strengths in void-filled encapsulants, stressed with unipolar voltage pulses of the order of 10 μs duration. High strengths, on the order of 100 kV mm-1, are measured under these test conditions. The materials studied include low-density open celled gel-derived foams with cell sizes of 4 μm or less, closed celled CO2-blown polystyrene and urethane foams, and epoxies containing 48 vol % of hollow glass microballoon (GMB) fillers. These last specimens varied the void gas (N2 or SO2) and also the void diameters (tens to hundreds of μm). Our measurements are thought to be directly sensitive to the rate of field-induced ionization events in the void gas; however, the breakdown strengths of the materials tested appeared to vary in direct proportion with the conventional Paschen-law gas-discharge inception threshold, the electric stress at which gas-ionization avalanches become possible. The GMB-epoxy specimens displayed this type of dependence of breakdown strength on the void-gas density and void size, but the measurements were an order of magnitude above the conventional predictions. Small-celled foams also showed increased breakdown strengths with decreased cell size, although their irregular void geometry prevented a direct comparison with the more uniformly structured microballoon-filled encapsulants. The experimental observations are consistent with a breakdown mechanism in which the discharge of a few voids can launch a full breakdown in the composite material.

  7. STM-Induced Void Formation at the Al{sub 2}O{sub 3}/Ni{sub 3}Al(111) Interface

    Energy Technology Data Exchange (ETDEWEB)

    Magtoto, N.P.; Niu, C.; Anzaldura, M.; Kelber, J.A.; Jennison, D.R.

    2000-09-21

    Under UHV conditions at 300 K, the applied electric field and/or resulting current from an STM tip creates nanoscale voids at the interface between an epitaxial, 7.0 {angstrom} thick Al{sub 2}O{sub 3} film and a Ni{sub 3}Al(111) substrate. This phenomenon is independent of tip polarity. Constant current (1 nA) images obtained at +0.1 V bias and +2.0 bias voltage (sample positive) reveal that voids are within the metal at the interface and, when small, are capped by the oxide film. Void size increases with time of exposure. The rate of void growth increases with applied bias/field and tunneling current, and increases significantly for field strengths >5 MV/cm, well below the dielectric breakdown threshold of 12 {+-} 1 MV/cm. Slower rates of void growth are, however, observed at lower applied field strengths. Continued growth of voids, to {approximately}30 {angstrom} deep and {approximately}500 {angstrom} wide, leads to the eventual failure of the oxide overlayer. Density Functional Theory calculations suggest a reduction-oxidation (REDOX) mechanism: interracial metal atoms are oxidized via transport into the oxide, while oxide surface Al cations are reduced to admetal species which rapidly diffuse away. This is found to be exothermic in model calculations, regardless of the details of the oxide film structure; thus, the barriers to void formation are kinetic rather than thermodynamic. We discuss our results in terms of mechanisms for the localized pitting corrosion of aluminum, as our results suggest nanovoid formation requires just electric field and current, which are ubiquitous in environmental conditions.

  8. Size-Effects in Void Growth

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof

    2005-01-01

    The size-effect on ductile void growth in metals is investigated. The analysis is based on unit cell models both of arrays of cylindrical voids under plane strain deformation, as well as arrays of spherical voids using an axisymmetric model. A recent finite strain generalization of two higher order...

  9. Effects of Heterogeneous Sink Distribution on Void Swelling

    DEFF Research Database (Denmark)

    Leffers, Torben; Volobuyev, A. V.; Gann, V. V.

    1986-01-01

    Swelling rates are calculated for two types of material with heterogeneous distributions of dislocations and voids, namely copper irradiated with neutrons to low dose at 250 degree C and heavily cold-worked copper irradiated with 1 MeV electrons in a HVEM at 250 degree C. Both materials...... are considered to consist of non-interacting spherical components with a wall and an inner cell with different dislocation and/or void densities. We subdivide the sphere (wall plus cell) in a number of concentric shells and find a quasi-static solution for the interstitial and vacancy concentrations...

  10. Statistical geometry of lattice chain polymers with voids of defined shapes: Sampling with strong constraints

    Science.gov (United States)

    Lin, Ming; Chen, Rong; Liang, Jie

    2008-02-01

    Proteins contain many voids, which are unfilled spaces enclosed in the interior. A few of them have shapes compatible to ligands and substrates and are important for protein functions. An important general question is how the need for maintaining functional voids is influenced by, and affects other aspects of proteins structures and properties (e.g., protein folding stability, kinetic accessibility, and evolution selection pressure). In this paper, we examine in detail the effects of maintaining voids of different shapes and sizes using two-dimensional lattice models. We study the propensity for conformations to form a void of specific shape, which is related to the entropic cost of void maintenance. We also study the location that voids of a specific shape and size tend to form, and the influence of compactness on the formation of such voids. As enumeration is infeasible for long chain polymer, a key development in this work is the design of a novel sequential Monte Carlo strategy for generating large number of sample conformations under very constraining restrictions. Our method is validated by comparing results obtained from sampling and from enumeration for short polymer chains. We succeeded in accurate estimation of entropic cost of void maintenance, with and without an increasing number of restrictive conditions, such as loops forming the wall of void with fixed length, with additionally fixed starting position in the sequence. Additionally, we have identified the key structural properties of voids that are important in determining the entropic cost of void formation. We have further developed a parametric model to predict quantitatively void entropy. Our model is highly effective, and these results indicate that voids representing functional sites can be used as an improved model for studying the evolution of protein functions and how protein function relates to protein stability.

  11. Heat Transfer Principles in Thermal Calculation of Structures in Fire

    OpenAIRE

    Zhang, Chao; Usmani, Asif

    2015-01-01

    Structural fire engineering (SFE) is a relatively new interdisciplinary subject, which requires a comprehensive knowledge of heat transfer, fire dynamics and structural analysis. It is predominantly the community of structural engineers who currently carry out most of the structural fire engineering research and design work. The structural engineering curriculum in universities and colleges do not usually include courses in heat transfer and fire dynamics. In some institutions of higher educa...

  12. Redshift-space distortions around voids

    Science.gov (United States)

    Cai, Yan-Chuan; Taylor, Andy; Peacock, John A.; Padilla, Nelson

    2016-11-01

    We have derived estimators for the linear growth rate of density fluctuations using the cross-correlation function (CCF) of voids and haloes in redshift space. In linear theory, this CCF contains only monopole and quadrupole terms. At scales greater than the void radius, linear theory is a good match to voids traced out by haloes; small-scale random velocities are unimportant at these radii, only tending to cause small and often negligible elongation of the CCF near its origin. By extracting the monopole and quadrupole from the CCF, we measure the linear growth rate without prior knowledge of the void profile or velocity dispersion. We recover the linear growth parameter β to 9 per cent precision from an effective volume of 3( h-1Gpc)3 using voids with radius >25 h-1Mpc. Smaller voids are predominantly sub-voids, which may be more sensitive to the random velocity dispersion; they introduce noise and do not help to improve measurements. Adding velocity dispersion as a free parameter allows us to use information at radii as small as half of the void radius. The precision on β is reduced to 5 per cent. Voids show diverse shapes in redshift space, and can appear either elongated or flattened along the line of sight. This can be explained by the competing amplitudes of the local density contrast, plus the radial velocity profile and its gradient. The distortion pattern is therefore determined solely by the void profile and is different for void-in-cloud and void-in-void. This diversity of redshift-space void morphology complicates measurements of the Alcock-Paczynski effect using voids.

  13. Testing the imprint of nonstandard cosmologies on void profiles using Monte Carlo random walks

    Science.gov (United States)

    Achitouv, Ixandra

    2016-11-01

    Using Monte Carlo random walks of a log-normal distribution, we show how to qualitatively study void properties for nonstandard cosmologies. We apply this method to an f (R ) modified gravity model and recover the N -body simulation results of [1 I. Achitouv, M. Baldi, E. Puchwein, and J. Weller, Phys. Rev. D 93, 103522 (2016).] for the void profiles and their deviation from GR. This method can potentially be extended to study other properties of the large scale structures such as the abundance of voids or overdense environments. We also introduce a new way to identify voids in the cosmic web, using only a few measurements of the density fluctuations around random positions. This algorithm allows us to select voids with specific profiles and radii. As a consequence, we can target classes of voids with higher differences between f (R ) and standard gravity void profiles. Finally, we apply our void criteria to galaxy mock catalogues and discuss how the flexibility of our void finder can be used to reduce systematic errors when probing the growth rate in the galaxy-void correlation function.

  14. Testing the imprint of non-standard cosmologies on void profiles using Monte Carlo random walks

    CERN Document Server

    Achitouv, Ixandra

    2016-01-01

    Using a Monte Carlo random walks of a log-normal distribution, we show how to qualitatively study void properties for non-standard cosmologies. We apply this method to an f(R) modified gravity model and recover the N-body simulation results of (Achitouv et al. 2016) for the void profiles and their deviation from GR. This method can potentially be extended to study other properties of the large scale structures such as the abundance of voids or overdense environments. We also introduce a new way to identify voids in the cosmic web, using only a few measurements of the density fluctuations around random positions. This algorithm allows to select voids with specific profiles and radii. As a consequence, we can target classes of voids with higher differences between f(R) and standard gravity void profiles. Finally we apply our void criteria to galaxy mock catalogues and discuss how the flexibility of our void finder can be used to reduce systematics errors when probing the growth rate in the galaxy-void correlati...

  15. The Aspen--Amsterdam Void Finder Comparison Project

    CERN Document Server

    Colberg, Joerg M; Foster, Caroline; Platen, Erwin; Brunino, Riccardo; Neyrinck, Mark; Basilakos, Spyros; Fairall, Anthony; Feldman, Hume; Gottloeber, Stefan; Hahn, Oliver; Hoyle, Fiona; Mueller, Volker; Nelson, Lorne; Plionis, Manolis; Porciaini, Cristiano; Shandarin, Sergei; Vogeley, Michael S; van de Weygaert, Rien

    2008-01-01

    Despite a history that dates back at least a quarter of a century studies of voids in the large--scale structure of the Universe are bedevilled by a major problem: there exist a large number of quite different void--finding algorithms, a fact that has so far got in the way of groups comparing their results without worrying about whether such a comparison in fact makes sense. Because of the recent increased interest in voids, both in very large galaxy surveys and in detailed simulations of cosmic structure formation, this situation is very unfortunate. We here present the first systematic comparison study of thirteen different void finders constructed using particles, haloes, and semi--analytical model galaxies extracted from a subvolume of the Millennium simulation. The study includes many groups that have studied voids over the past decade. We show their results and discuss their differences and agreements. As it turns out, the basic results of the various methods agree very well with each other in that they...

  16. Only the Lonely: H I Imaging of Void Galaxies

    CERN Document Server

    Kreckel, K; Aragón-Calvo, M A; van Gorkom, J H; van de Weygaert, R; van der Hulst, J M; Kovač, K; Yip, C -W; Peebles, P J E

    2010-01-01

    Void galaxies, residing within the deepest underdensities of the Cosmic Web, present an ideal population for the study of galaxy formation and evolution in an environment undisturbed by the complex processes modifying galaxies in clusters and groups, as well as provide an observational test for theories of cosmological structure formation. We have completed a pilot survey for the HI imaging aspects of a new Void Galaxy Survey (VGS), imaging 15 void galaxies in HI in local (d < 100 Mpc) voids. HI masses range from 3.5 x 10^8 to 3.8 x 10^9 M_sun, with one nondetection with an upper limit of 2.1 x 10^8 M_sun. Our galaxies were selected using a structural and geometric technique to produce a sample that is purely environmentally selected and uniformly represents the void galaxy population. In addition, we use a powerful new backend of the Westerbork Synthesis Radio Telescope that allows us to probe a large volume around each targeted galaxy, simultaneously providing an environmentally constrained sample of for...

  17. Cosmological Black Holes as Seeds of Voids in Galaxy Distribution

    CERN Document Server

    Capozziello, S; Stornaiolo, C; Capozziello, Salvatore; Funaro, Maria; Stornaiolo, Cosimo

    2004-01-01

    Deep surveys indicate a bubbly structure of cosmological large scale which should be the result of evolution of primordial density perturbations. Several models have been proposed to explain origin and dynamics of such features but, till now, no exhaustive and fully consistent theory has been found. We discuss a model where cosmological black holes, deriving from primordial perturbations, are the seeds for large-scale-structure voids. We give details of dynamics and accretion of the system voids-cosmological black holes from the epochs $(z\\simeq10^{3})$ till now finding that void of $40h^{-1}Mpc$ of diameter and under-density of -0.9 will fits the observations without conflicting with the homogeneity and isotropy of cosmic microwave background radiation.

  18. The life and death of cosmic voids

    CERN Document Server

    Sutter, P M; Falck, Bridget; Onions, Julian; Hamaus, Nico; Knebe, Alexander; Srisawat, Chaichalit; Schneider, Aurel

    2014-01-01

    We investigate the formation, growth, merger history, movement, and destruction of cosmic voids detected via the watershed transform in a cosmological N-body dark matter {\\Lambda}CDM simulation. By adapting a method used to construct halo merger trees, we are able to trace individual voids back to their initial appearance and record the merging and evolution of their progenitors at high redshift. For the scales of void sizes captured in our simulation, we find that the void formation rate peaks at scale factor 0.3, which coincides with a growth in the void hierarchy and the emergence of dark energy. Voids of all sizes appear at all scale factors, though the median initial void size decreases with time. When voids become detectable they have nearly their present-day volumes. Almost all voids have relatively stable growth rates and suffer only infrequent minor mergers. Dissolution of a void via merging is very rare. Instead, most voids maintain their distinct identity as annexed subvoids of a larger parent. The...

  19. Size-Effects in Void Growth

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof

    2005-01-01

    The size-effect on ductile void growth in metals is investigated. The analysis is based on unit cell models both of arrays of cylindrical voids under plane strain deformation, as well as arrays of spherical voids using an axisymmetric model. A recent finite strain generalization of two higher order...... strain gradient plasticity models is implemented in a finite element program, which is used to study void growth numerically. The results based on the two models are compared. It is shown how gradient effects suppress void growth on the micron scale when compared to predictions based on conventional...... models. This increased resistance to void growth, due to gradient hardening, is accompanied by an increase in the overall strength for the material. Furthermore, for increasing initial void volume fraction, it is shown that the effect of gradients becomes more important to the overall response but less...

  20. The star formation activity in cosmic voids

    CERN Document Server

    Ricciardelli, Elena; Varela, Jesus; Quilis, Vicent

    2014-01-01

    Using a sample of cosmic voids identified in the Sloan Digital Sky Survey Data Release 7, we study the star formation activity of void galaxies. The properties of galaxies living in voids are compared with those of galaxies living in the void shells and with a control sample, representing the general galaxy population. Void galaxies appear to form stars more efficiently than shell galaxies and the control sample. This result can not be interpreted as a consequence of the bias towards low masses in underdense regions, as void galaxy subsamples with the same mass distribution as the control sample also show statistically different specific star formation rates. This highlights the fact that galaxy evolution in voids is slower with respect to the evolution of the general population. Nevertheless, when only the star forming galaxies are considered, we find that the star formation rate is insensitive to the environment, as the main sequence is remarkably constant in the three samples under consideration. This fact...

  1. A Calculation Model for Corrosion Cracking in RC Structures

    Institute of Scientific and Technical Information of China (English)

    Xu Gang; Wei Jun; Zhang Keqiang; Zhou Xiwu

    2007-01-01

    A novel calculation model is proposed aiming at the problem of concrete cover cracking induced by reinforcement corrosion. In this article, the relationship between the corrosion depth of the bar and the thickness of the rust layer is established. By deducing the radial displacement expression of concrete, the formula for corrosion depth and corrosion pressure before cracking is proposed. The crack depth of cover in accordance with the maximum corrosion pressure is deduced; furthermore, the corrosion depth and corrosion pressure at the cracking time are obtained. Finally, the theoretical model is validated by several experiments, and the calculated values agree well with the experiment results.

  2. 3-D eigenmode calculation of metallic nano-structures

    Directory of Open Access Journals (Sweden)

    B. Bandlow

    2009-05-01

    Full Text Available In the calculation of eigenfrequencies of 3-D metallic nanostructures occurs the challenge that the material parameters depend on the desired eigenfrequency. We propose a formulation where this leads to a polynomial eigenvalue problem which can be tackled by different solving strategies. A comparison between a Newton-type method and a Jacobi-Davidson algorithm is given.

  3. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter

    2004-01-01

    framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....

  4. Calculation of hybrid joints used in modern aerospace structures

    Directory of Open Access Journals (Sweden)

    Marcel STERE

    2011-12-01

    Full Text Available The state – of - the art of aeronautical structures show that parts are manufactured and subsequently assembled with the use of fasteners and/ or bonding. Adhesive bonding is a key technology to low weight, high fatigue resistance, robustness and an attractive design for cost structures.The paper results resolve significant problems for two groups of end-users:1 for the aerospace design office: a robust procedure for the design of the hybrid joint structural components;2 for the aeronautical repair centres: a useful procedure for structural design and analysis with significant cost savings.

  5. PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors.

    Science.gov (United States)

    Spek, Anthony L

    2015-01-01

    The completion of a crystal structure determination is often hampered by the presence of embedded solvent molecules or ions that are seriously disordered. Their contribution to the calculated structure factors in the least-squares refinement of a crystal structure has to be included in some way. Traditionally, an atomistic solvent disorder model is attempted. Such an approach is generally to be preferred, but it does not always lead to a satisfactory result and may even be impossible in cases where channels in the structure are filled with continuous electron density. This paper documents the SQUEEZE method as an alternative means of addressing the solvent disorder issue. It conveniently interfaces with the 2014 version of the least-squares refinement program SHELXL [Sheldrick (2015). Acta Cryst. C71. In the press] and other refinement programs that accept externally provided fixed contributions to the calculated structure factors. The PLATON SQUEEZE tool calculates the solvent contribution to the structure factors by back-Fourier transformation of the electron density found in the solvent-accessible region of a phase-optimized difference electron-density map. The actual least-squares structure refinement is delegated to, for example, SHELXL. The current versions of PLATON SQUEEZE and SHELXL now address several of the unnecessary complications with the earlier implementation of the SQUEEZE procedure that were a necessity because least-squares refinement with the now superseded SHELXL97 program did not allow for the input of fixed externally provided contributions to the structure-factor calculation. It is no longer necessary to subtract the solvent contribution temporarily from the observed intensities to be able to use SHELXL for the least-squares refinement, since that program now accepts the solvent contribution from an external file (.fab file) if the ABIN instruction is used. In addition, many twinned structures containing disordered solvents are now also

  6. Structural and vibrational characterization of sugar arabinitol structures employing micro-Raman spectra and DFT calculations

    Science.gov (United States)

    Hédoux, Alain; Guinet, Yannick; Carpentier, Laurent; Paccou, Laurent; Derollez, Patrick; Brandán, Silvia Antonia

    2017-06-01

    In this work, three monomeric forms of arabinitol, usually named arabitol, and their dimeric species have been structural and vibrationally studied by using the micro-Raman spectra in the solid phase accomplished with theoretical calculations based on the theory of the functional of the density (DFT). The hybrid B3LYP method was used for all the calculations together with the 6-31G* and 6-311++g** basis sets. Two different L structures with minima energies were predicted in accordance to the two polymorphic structures revealed by recent X-ray diffraction experiments. The studies by natural bond orbital (NBO) calculations reveals high stabilities of the L form as compared with the D one but the topological properties by using the atoms in molecules (AIM) suggest a higher stability of the D form due to a strong H bond interactions. The scaled mechanical force fields (SQMFF) procedure was used to perform the complete vibrational assignments for the monomeric forms and their dimer. On the other hand, the similarity in the gap values computed for the three forms of arabitol with those observed for sucrose, trehalose, maltose and lactose in gas phase at the same level of theory could partially explain the sweetening property of this alcohol. In addition, the influences of the size of the basis set on some properties were evidenced.

  7. Systemic atherosclerosis and voiding symptom.

    Science.gov (United States)

    Yeniel, A Ozgur; Ergenoglu, A Mete; Meseri, Reci; Ari, Anıl; Sancar, Ceren; Itil, Ismail Mete

    2017-03-01

    To evaluate the effect of atherosclerosis on the storage and voiding symptoms of the bladder in women with overactive bladder (OAB). We retrospectively reviewed the charts of women with OAB who were evaluated between 2013 and 2015 in our urogynecology unit. Charts were assessed for history, examination findings, urinary diary, quality of life (QOL) questionnaires, urodynamic studies (UDSs), and four main risk factors for atherosclerosis: hypertension, diabetes mellitus, smoking, and hyperlipidemia. In a previous study, these were defined as vascular risk factors. Cases were excluded for insufficient data, diabetes mellitus with dysregulated blood glucose, or prolapse greater than 1cm to avoid confusing bladder outlet obstruction. We included 167 eligible cases in this study. We evaluated storage and voiding symptoms such as frequency, nocturia, residual urine volume, and voiding difficulties and UDS findings such as maximum bladder capacity, first desire, strong desire, detrusor overactivity, and bladder contractility index. The vascular risk score was categorized as "no risk" if the woman did not have any of the four risk factors and "at risk" if she had any of the factors. Independent sample t-test and chi-square tests were performed for analyses. Among the participants (n=167), 71.9% had at least one vascular risk factor. Those who were at risk were facing significantly more wet-type OAB (p=0.003) and nocturia (p=0.023). Moreover, mean age (p=0.008) and mean gravidity (p=0.020) were significantly higher in the at-risk group, whereas mean total nocturia QOL questionnaire scores (p=0.029) were significantly lower. Our findings suggest that aging and atherosclerosis may be associated with severe OAB and poorer QOL. Nocturia and related parameters of poor quality can be explained by impaired bladder neck perfusion. Future trials need to assess vascular and molecular changes in women with OAB. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. Nocturia: The circadian voiding disorder

    Directory of Open Access Journals (Sweden)

    Jin Wook Kim

    2016-05-01

    Full Text Available Nocturia is a prevalent condition of waking to void during the night. The concept of nocturia has evolved from being a symptomatic aspect of disease associated with the prostate or bladder to a form of lower urinary tract disorder. However, recent advances in circadian biology and sleep science suggest that it might be important to consider nocturia as a form of circadian dysfunction. In the current review, nocturia is reexamined with an introduction to sleep disorders and recent findings in circadian biology in an attempt to highlight the importance of rediscovering nocturia as a problem of chronobiology.

  9. Constraints on Cosmology and Gravity from the Dynamics of Voids

    Science.gov (United States)

    Hamaus, Nico; Pisani, Alice; Sutter, P. M.; Lavaux, Guilhem; Escoffier, Stéphanie; Wandelt, Benjamin D.; Weller, Jochen

    2016-08-01

    The Universe is mostly composed of large and relatively empty domains known as cosmic voids, whereas its matter content is predominantly distributed along their boundaries. The remaining material inside them, either dark or luminous matter, is attracted to these boundaries and causes voids to expand faster and to grow emptier over time. Using the distribution of galaxies centered on voids identified in the Sloan Digital Sky Survey and adopting minimal assumptions on the statistical motion of these galaxies, we constrain the average matter content Ωm=0.281 ±0.031 in the Universe today, as well as the linear growth rate of structure f /b =0.417 ±0.089 at median redshift z ¯=0.57 , where b is the galaxy bias (68% C.L.). These values originate from a percent-level measurement of the anisotropic distortion in the void-galaxy cross-correlation function, ɛ =1.003 ±0.012 , and are robust to consistency tests with bootstraps of the data and simulated mock catalogs within an additional systematic uncertainty of half that size. They surpass (and are complementary to) existing constraints by unlocking cosmological information on smaller scales through an accurate model of nonlinear clustering and dynamics in void environments. As such, our analysis furnishes a powerful probe of deviations from Einstein's general relativity in the low-density regime which has largely remained untested so far. We find no evidence for such deviations in the data at hand.

  10. Large-scale clustering of cosmic voids

    Science.gov (United States)

    Chan, Kwan Chuen; Hamaus, Nico; Desjacques, Vincent

    2014-11-01

    We study the clustering of voids using N -body simulations and simple theoretical models. The excursion-set formalism describes fairly well the abundance of voids identified with the watershed algorithm, although the void formation threshold required is quite different from the spherical collapse value. The void cross bias bc is measured and its large-scale value is found to be consistent with the peak background split results. A simple fitting formula for bc is found. We model the void auto-power spectrum taking into account the void biasing and exclusion effect. A good fit to the simulation data is obtained for voids with radii ≳30 Mpc h-1 , especially when the void biasing model is extended to 1-loop order. However, the best-fit bias parameters do not agree well with the peak-background results. Being able to fit the void auto-power spectrum is particularly important not only because it is the direct observable in galaxy surveys, but also our method enables us to treat the bias parameters as nuisance parameters, which are sensitive to the techniques used to identify voids.

  11. The dark matter of galaxy voids

    CERN Document Server

    Sutter, P M; Wandelt, Benjamin D; Weinberg, David H; Warren, Michael S

    2013-01-01

    How do observed voids relate to the underlying dark matter distribution? To examine the spatial distribution of dark matter contained within voids identified in galaxy surveys, we apply Halo Occupation Distribution models representing sparsely and densely sampled galaxy surveys to a high-resolution N-body simulation. We compare these galaxy voids to voids found in the halo distribution, low-resolution dark matter, and high-resolution dark matter. We find that voids at all scales in densely sampled surveys - and medium- to large-scale voids in sparse surveys - trace the same underdensities as dark matter, but they are larger in radius by ~20%, they have somewhat shallower density profiles, and they have centers offset by ~0.4Rv rms. However, in void-to-void comparison we find that shape estimators are less robust to sampling, and the largest voids in sparsely sampled surveys suffer fragmentation at their edges. We find that voids in galaxy surveys always correspond to underdensities in the dark matter, though ...

  12. The dark matter of galaxy voids

    Science.gov (United States)

    Sutter, P. M.; Lavaux, Guilhem; Wandelt, Benjamin D.; Weinberg, David H.; Warren, Michael S.

    2014-03-01

    How do observed voids relate to the underlying dark matter distribution? To examine the spatial distribution of dark matter contained within voids identified in galaxy surveys, we apply Halo Occupation Distribution models representing sparsely and densely sampled galaxy surveys to a high-resolution N-body simulation. We compare these galaxy voids to voids found in the halo distribution, low-resolution dark matter and high-resolution dark matter. We find that voids at all scales in densely sampled surveys - and medium- to large-scale voids in sparse surveys - trace the same underdensities as dark matter, but they are larger in radius by ˜20 per cent, they have somewhat shallower density profiles and they have centres offset by ˜ 0.4Rv rms. However, in void-to-void comparison we find that shape estimators are less robust to sampling, and the largest voids in sparsely sampled surveys suffer fragmentation at their edges. We find that voids in galaxy surveys always correspond to underdensities in the dark matter, though the centres may be offset. When this offset is taken into account, we recover almost identical radial density profiles between galaxies and dark matter. All mock catalogues used in this work are available at http://www.cosmicvoids.net.

  13. Alternative similarity renormalization group generators in nuclear structure calculations

    CERN Document Server

    Dicaire, Nuiok M; Navratil, Petr

    2014-01-01

    The similarity renormalization group (SRG) has been successfully applied to soften interactions for ab initio nuclear calculations. In almost all practical applications in nuclear physics, an SRG generator with the kinetic energy operator is used. With this choice, a fast convergence of many-body calculations can be achieved, but at the same time substantial three-body interactions are induced even if one starts from a purely two-nucleon (NN) Hamiltonian. Three-nucleon (3N) interactions can be handled by modern many-body methods. However, it has been observed that when including initial chiral 3N forces in the Hamiltonian, the SRG transformations induce a non-negligible four-nucleon interaction that cannot be currently included in the calculations for technical reasons. Consequently, it is essential to investigate alternative SRG generators that might suppress the induction of many-body forces while at the same time might preserve the good convergence. In this work we test two alternative generators with oper...

  14. Dwarf Galaxies in Voids: Dark Matter Halos and Gas Cooling

    CERN Document Server

    Hoeft, Matthias

    2010-01-01

    Galaxy surveys have shown that luminous galaxies are mainly distributed in large filaments and galaxy clusters. The remaining large volumes are virtually devoid of luminous galaxies. This is in concordance with the formation of the large-scale structure in Universe as derived from cosmological simulations. However, the numerical results indicate that cosmological voids are abundantly populated with dark matter haloes which may in principle host dwarf galaxies. Observational efforts have in contrast revealed, that voids are apparently devoid of dwarf galaxies. We investigate the formation of dwarf galaxies in voids by hydrodynamical cosmological simulations. Due to the cosmic ultra-violet background radiation low-mass haloes show generally are reduced baryon fraction. We determine the characteristic mass below which dwarf galaxies are baryon deficient. We show that the circular velocity below which the accretion of baryons is suppressed is approximately 40 km/s. The suppressed baryon accretion is caused by the...

  15. Voiding trial outcome following pelvic floor repair without incontinence procedures

    Science.gov (United States)

    Wang, Rui; Won, Sara; Haviland, Miriam J.; Bargen, Emily Von; Hacker, Michele R.; Li, Janet

    2016-01-01

    Introduction and hypothesis Our aim was to identify predictors of postoperative voiding trial failure among patients who had a pelvic floor repair without a concurrent incontinence procedure in order to identify low-risk patients in whom postoperative voiding trials may be modified. Methods We conducted a retrospective cohort study of women who underwent pelvic floor repair without concurrent incontinence procedures at two institutions from 1 November 2011 through 13 October 2013 after abstracting demographic and clinical data from medical records. The primary outcome was postoperative retrograde voiding trial failure. We used modified Poisson regression to calculate the risk ratio (RR) and 95 % confidence interval (CI). Results Of the 371 women who met eligibility criteria, 294 (79.2 %) had complete data on the variables of interest. Forty nine (16.7%) failed the trial, and those women were less likely to be white (p = 0.04), more likely to have had an anterior colporrhaphy (p = 0.001), and more likely to have had a preoperative postvoid residual (PVR) ≥150 ml (p = 0.001). After adjusting for race, women were more likely to fail their voiding trial if they had a preoperative PVR of ≥150 ml (RR: 1.9; 95 % CI: 1.1–3.2); institution also was associated with voiding trial failure (RR: 3.0; 95 % CI: 1.6–5.4). Conclusions Among our cohort, postoperative voiding trial failure was associated with a PVR of ≥150 ml and institution at which the surgery was performed. PMID:26886553

  16. The Beckoning Void in Moravagine

    Directory of Open Access Journals (Sweden)

    Stephen K. Bellstrom

    1979-01-01

    Full Text Available The Chapter «Mascha,» lying at the heart of Cendrars's Moravagine , contains within it a variety of images and themes suggestive of emptiness. The philosophy of nihilism is exemplified in the motivations and actions of the group of terrorists seeking to plunge Russia into revolutionary chaos. Mascha's anatomical orifice, symbolizing both a biological and a psychological fault, and the abortion of her child, paralleled by the abortion of the revolutionary ideal among her comrades, are also emblematic of the chapter's central void. Moreover, Cendrars builds the theme of hollowness by describing Moravagine with images of omission, such as «empan» (space or span, «absent,» and «étranger.» Moravagine's presence, in fact, characteristically causes an undercurrent of doubt and uncertainty about the nature of reality to become overt. It is this parodoxical presence which seems to cause the narrator (and consequently the narrative to «lose» a day at the most critical moment of the story. By plunging the reader into the narrator's lapsus memoriae , Cendrars aims at creating a feeling of the kind of mental and cosmic disorder for which Moravagine is the strategist and apologist. This technique of insufficiency is an active technique, even though it relies on the passive idea of removing explanation and connecting details. The reader is invited, or lured, into the central void of the novel and, faced with unresolvable dilemmas, becomes involved in the same disorder that was initially produced.

  17. Anharmonic calculations in crystals having the diamond structure

    Science.gov (United States)

    Escamilla-Reyes, J. L.; Haro-Poniatowski, E.

    1996-03-01

    In this work the principal channels of decay are identified for Si, C, Ge and alpha tin. The corresponding double phonon densities of states are compu ted as well. These calculations are performed using a four parameter model developed by Wanser and Wallis [1]. Using the simplest anharmonic model : central potential nearest neighbor interactions, the phonon lifetimes are computed with the exception of alpha tin. Considering the simplicity of the employed models, a reasonable agreement with experimental results is obtain ed. [1] K. H. Wanser, R. F. Wallis, J. Phys. (Paris) 42, C6-128 (1981)

  18. Ab initio electronic-structure calculations on the Nb/Zr multilayer system

    NARCIS (Netherlands)

    Leuken, H. v.; Czyżyk, M.T.; Springelkamp, F.; Groot, R.A. de

    1990-01-01

    Ab initio electronic-structure calculations are performed for the Nb/Zr metallic multilayer system in the coherent bcc structure and in the incoherent bcc/hcp structure, observed for small and larger modulation wavelengths, respectively. A new calculational scheme, the localized-spherical-wave

  19. The cosmic web in CosmoGrid void regions

    NARCIS (Netherlands)

    Rieder, Steven; van de Weygaert, Rien; Cautun, Marius; Beygu, Burcu; Portegies Zwart, Simon

    2016-01-01

    We study the formation and evolution of the cosmic web, using the high-resolution CosmoGrid ΛCDM simulation. In particular, we investigate the evolution of the large-scale structure around void halo groups, and compare this to observations of the VGS-31 galaxy group, which consists of three interact

  20. The Aspen–Amsterdam Void Finder Comparison Project

    NARCIS (Netherlands)

    Colberg, J¨org M.; Pearce, Frazer; Foster, Caroline; Platen, Erwin; Brunino, Riccardo; Neyrinck, Mark; Basilakos, Spyros; Faira, Anthony; Feldman, Hume; Gottlöber, Stefan; Hahn, Oliver; Hoyle, Fiona; M¨uller, V.; Nelson, Lorne; Plionis, Manolis; Porciani, Cristiano; Shandarin, Sergei; Vogeley, Michael S.; Weygaert, Rien van de

    2008-01-01

    Despite a history that dates back at least a quarter of a century studies of voids in the large–scale structure of the Universe are bedevilled by a major problem: there exist a large number of quite different void–finding algorithms, a fact that has so far got in the way of groups comparing their

  1. Calculation of the Structure of a Shrub in the Mandelbrot Set

    Directory of Open Access Journals (Sweden)

    G. Pastor

    2011-01-01

    Full Text Available We calculate the external arguments of the structure of any shrub in the Mandelbrot set. Before calculating, we revise, expand, and clarify some tools useful for this paper: harmonics, pseudoharmonics, the concept of structure, the structure of a shrub, and the ancestral route. Finally we present the main contribution of this paper, a three-step algorithm which allows us to calculate the structure of the shrub. In the first step, we use pseudoharmonics that were previously introduced by us, in order to calculate the first and last external arguments of a structural node. In the second step, starting from two general properties of the Misiurewicz points external arguments introduced here by us, we present a new method to calculate the intermediate external arguments. In the last step we introduce a third property that allows us to calculate the external arguments of the representatives of the branches emerging from the structural nodes.

  2. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...... and use their knowledge to design new materials for a vast range of applications. Todays hottest topics are, amongst many others, better materials for energy conversion (e.g. solar cells), energy storage (batteries) and catalysts for the removal of environmentally dangerous exhausts. The mentioned...... properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related...

  3. Collapse and coalescence of spherical voids subject to intense shearing: studied in full 3D

    DEFF Research Database (Denmark)

    Nielsen, Kim Lau; Dahl, Jonas; Tvergaard, Viggo

    2012-01-01

    Micro-mechanical 2D cell model studies have revealed ductile failure during intense shearing to be governed by the interaction of neighbouring voids, which collapse to micro-cracks and continuously rotate and elongate until coalescence occurs. For a three-dimensional void structure, this implies...

  4. Universal density profile for cosmic voids.

    Science.gov (United States)

    Hamaus, Nico; Sutter, P M; Wandelt, Benjamin D

    2014-06-27

    We present a simple empirical function for the average density profile of cosmic voids, identified via the watershed technique in ΛCDM N-body simulations. This function is universal across void size and redshift, accurately describing a large radial range of scales around void centers with only two free parameters. In analogy to halo density profiles, these parameters describe the scale radius and the central density of voids. While we initially start with a more general four-parameter model, we find two of its parameters to be redundant, as they follow linear trends with the scale radius in two distinct regimes of the void sample, separated by its compensation scale. Assuming linear theory, we derive an analytic formula for the velocity profile of voids and find an excellent agreement with the numerical data as well. In our companion paper [Sutter et al., arXiv:1309.5087 [Mon. Not. R. Astron. Soc. (to be published)

  5. Void Profile from Planck Lensing Potential Map

    Science.gov (United States)

    Chantavat, Teeraparb; Sawangwit, Utane; Wandelt, Benjamin D.

    2017-02-01

    We use the lensing potential map from Planck CMB lensing reconstruction analysis and the “Public Cosmic Void Catalog” to measure the stacked void lensing potential. We have made an attempt to fit the HSW void profile parameters from the stacked lensing potential. In this profile, four parameters are needed to describe the shape of voids with different characteristic radii R V . However, we have found that after reducing the background noise by subtracting the average background, there is a residue lensing power left in the data. The inclusion of the environment shifting parameter, {γ }V, is necessary to get a better fit to the data with the residue lensing power. We divide the voids into two redshift bins: cmass1 (0.45Digital Sky Survey voids reside in an underdense region.

  6. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

  7. Voids in cosmological simulations over cosmic time

    Science.gov (United States)

    Wojtak, Radosław; Powell, Devon; Abel, Tom

    2016-06-01

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

  8. First principles calculations of the ground state properties and structural phase transformation in YN

    CERN Document Server

    Mancera, L; Takeuchi, N

    2003-01-01

    We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations. Rock salt is the calculated ground state structure with a = 4.93 A, B sub 0 = 157 GPa. The experimental lattice constant is a = 4.877 A. There is an additional local minimum in the wurtzite structure with total energy 0.28 eV/unit cell higher. At high pressure (approx 138 GPa), our calculations predict a phase transformation from a NaCl to a CsCl structure.

  9. Calculation and Analysis of Internal Force in Arch Structure of Frozen Soil

    Institute of Scientific and Technical Information of China (English)

    YUE Feng-tian; ZHANG Yong; SHI Rong-jian

    2005-01-01

    Aimed at the frozen soil arch reinforcement form of upside shed used for the shield machine launching in tunneling the internal force of the structure was calculated with the aid of the structural mechanics theory. Considering the space characteristics of the structure,this calculating method is suitable for practical engineering.Moreover,the behavior of the freezing arch reinforcement structure was analyzed combined with an engineering case.

  10. The growth and coalescence of ellipsoidal voids in plane strain under combined shear and tension

    Science.gov (United States)

    Scheyvaerts, F.; Onck, P. R.; Tekogˇlu, C.; Pardoen, T.

    2011-02-01

    New extensions of a model for the growth and coalescence of ellipsoidal voids based on the Gurson formalism are proposed in order to treat problems involving shear and/or voids axis not necessarily aligned with the main loading direction, under plane strain loading conditions. These extensions are motivated and validated using 3D finite element void cell calculations with overall plane strain enforced in one direction. The starting point is the Gologanu model dealing with spheroidal void shape. A void rotation law based on homogenization theory is coupled to this damage model. The predictions of the model closely agree with the 3D cell calculations, capturing the effect of the initial void shape and orientation on the void rotation rate. An empirical correction is also introduced for the change of the void aspect ratio in the plane transverse to the main axis of the void departing from its initially circular shape. This correction is needed for an accurate prediction of the onset of coalescence. Next, a new approach is proposed to take strain hardening into account within the Thomason criterion for internal necking, avoiding the use of strain hardening-dependent fitting parameters. The coalescence criterion is generalized to any possible direction of the coalescence plane and void orientation. Finally, the model is supplemented by a mathematical description of the final drop of the stress carrying capacity during coalescence. The entire model is developed for plane strain conditions, setting the path to a 3D extension. After validation of the model, a parametric study addresses the effect of shear on the ductility of metallic alloys for a range of microstructural and flow parameters, under different stress states. In general, the presence of shear, for identical stress triaxiality, decreases the ductility, partly explaining recent experimental results obtained in the low stress triaxiality regime.

  11. Advanced density matrix renormalization group method for nuclear structure calculations

    CERN Document Server

    Legeza, Ö; Poves, A; Dukelsky, J

    2015-01-01

    We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous $400$ KeV discrepancy in the ground state energy of $^{56}$Ni. We then report the first DMRG results in the $pf+g9/2$ shell model space for the ground $0^+$ and first $2^+$ states of $^{64}$Ge which are benchmarked with reference data obtained from Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of the two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.

  12. Advanced density matrix renormalization group method for nuclear structure calculations

    Science.gov (United States)

    Legeza, Ã.-.; Veis, L.; Poves, A.; Dukelsky, J.

    2015-11-01

    We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous 400 keV discrepancy in the ground state energy of 56Ni. We then report the first DMRG results in the p f +g 9 /2 shell model space for the ground 0+ and first 2+ states of 64Ge which are benchmarked with reference data obtained from a Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.

  13. Informing saccharide structural NMR studies with density functional theory calculations.

    Science.gov (United States)

    Klepach, Thomas; Zhao, Hongqiu; Hu, Xiaosong; Zhang, Wenhui; Stenutz, Roland; Hadad, Matthew J; Carmichael, Ian; Serianni, Anthony S

    2015-01-01

    Density functional theory (DFT) is a powerful computational tool to enable structural interpretations of NMR spin-spin coupling constants ( J-couplings) in saccharides, including the abundant (1)H-(1)H ( JHH), (13)C-(1)H ( JCH), and (13)C-(13)C ( JCC) values that exist for coupling pathways comprised of 1-4 bonds. The multiple hydroxyl groups in saccharides, with their attendant lone-pair orbitals, exert significant effects on J-couplings that can be difficult to decipher and quantify without input from theory. Oxygen substituent effects are configurational and conformational in origin (e.g., axial/equatorial orientation of an OH group in an aldopyranosyl ring; C-O bond conformation involving an exocyclic OH group). DFT studies shed light on these effects, and if conducted properly, yield quantitative relationships between a specific J-coupling and one or more conformational elements in the target molecule. These relationships assist studies of saccharide structure and conformation in solution, which are often challenged by the presence of conformational averaging. Redundant J-couplings, defined as an ensemble of J-couplings sensitive to the same conformational element, are particularly helpful when the element is flexible in solution (i.e., samples multiple conformational states on the NMR time scale), provided that algorithms are available to convert redundant J-values into meaningful conformational models. If the latter conversion is achievable, the data can serve as a means of testing, validating, and refining theoretical methods like molecular dynamics (MD) simulations, which are currently relied upon heavily to assign conformational models of saccharides in solution despite a paucity of experimental data needed to independently validate the method.

  14. Size effects on void growth in single crystals with distributed voids

    DEFF Research Database (Denmark)

    Borg, Ulrik; Niordson, Christian Frithiof; Kysar, J.W.

    2008-01-01

    The effect of void size on void growth in single crystals with uniformly distributed cylindrical voids is studied numerically using a finite deformation strain gradient crystal plasticity theory with an intrinsic length parameter. A plane strain cell model is analyzed for a single crystal...

  15. The darkness that shaped the void: dark energy and cosmic voids

    NARCIS (Netherlands)

    Bos, E. G. Patrick; van de Weygaert, Rien; Dolag, Klaus; Pettorino, Valeria

    2012-01-01

    We assess the sensitivity of void shapes to the nature of dark energy that was pointed out in recent studies and also investigate whether or not void shapes are useable as an observational probe in galaxy redshift surveys. Our focus is on the evolution of the mean void ellipticity and its underlying

  16. The darkness that shaped the void : Dark energy and cosmic voids

    NARCIS (Netherlands)

    Bos, E. G. Patrick; van de Weygaert, Rien; Dolag, Klaus; Pettorino, Valeria

    2012-01-01

    We assess the sensitivity of void shapes to the nature of dark energy that was pointed out in recent studies and also investigate whether or not void shapes are useable as an observational probe in galaxy redshift surveys. Our focus is on the evolution of the mean void ellipticity and its underlying

  17. Atomistic insights into dislocation-based mechanisms of void growth and coalescence

    Science.gov (United States)

    Mi, Changwen; Buttry, Daniel A.; Sharma, Pradeep; Kouris, Demitris A.

    2011-09-01

    One of the low-temperature failure mechanisms in ductile metallic alloys is the growth of voids and their coalescence. In the present work we attempt to obtain atomistic insights into the mechanisms underpinning cavitation in a representative metal, namely Aluminum. Often the pre-existing voids in metallic alloys such as Al have complex shapes (e.g. corrosion pits) and the defromation/damage mechanisms exhibit a rich size-dependent behavior across various material length scales. We focus on these two issues in this paper through large-scale calculations on specimens of sizes ranging from 18 thousand to 1.08 million atoms. In addition to the elucidation of the dislocation propagation based void growth mechanism we highlight the observed length scale effect reflected in the effective stress-strain response, stress triaxiality and void fraction evolution. Furthermore, as expected, the conventionally used Gurson's model fails to capture the observed size-effects calling for a mechanistic modification that incorporates the mechanisms observed in our (and other researchers') simulation. Finally, in our multi-void simulations, we find that, the splitting of a big void into a distribution of small ones increases the load-carrying capacity of specimens. However, no obvious dependence of the void fraction evolution on void coalescence is observed.

  18. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed

    2012-08-20

    We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.

  19. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Draayer, Jerry P. [Louisiana State Univ., Baton Rouge, LA (United States)

    2014-09-28

    We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

  20. Calculated Structural Phase-Transitions in the Alkaline-Earth Metals

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1982-01-01

    The local-density approximation and the linear muffin-tin orbital method have been used within the atomic-sphere approximation to calculate structural energy differences for all the alkaline earth metals at zero temperature. At ordinary pressure the calculations predict the crystal structure...

  1. Voids in cosmological simulations over cosmic time

    CERN Document Server

    Wojtak, Radosław; Abel, Tom

    2016-01-01

    We study evolution of voids in cosmological simulations using a new method for tracing voids over cosmic time. The method is based on tracking watershed basins (contiguous regions around density minima) of well developed voids at low redshift, on a regular grid of density field. It enables us to construct a robust and continuous mapping between voids at different redshifts, from initial conditions to the present time. We discuss how the new approach eliminates strong spurious effects of numerical origin when voids evolution is traced by matching voids between successive snapshots (by analogy to halo merger trees). We apply the new method to a cosmological simulation of a standard LambdaCDM cosmological model and study evolution of basic properties of typical voids (with effective radii between 6Mpc/h and 20Mpc/h at redshift z=0) such as volumes, shapes, matter density distributions and relative alignments. The final voids at low redshifts appear to retain a significant part of the configuration acquired in in...

  2. Tracing the gravitational potential using cosmic voids

    CERN Document Server

    Nadathur, Seshadri; Crittenden, Robert

    2016-01-01

    The properties of large underdensities in the distribution of galaxies in the Universe, known as cosmic voids, are potentially sensitive probes of fundamental physics. We use data from the MultiDark suite of N-body simulations and multiple halo occupation distribution mocks to study the relationship between galaxy voids and the gravitational potential $\\Phi$. We find that the majority of galaxy voids correspond to local density minima in larger-scale overdensities, and thus lie in potential wells. However, a subset of voids can be identified that closely trace maxima of the gravitational potential and thus stationary points of the velocity field. We identify a new void observable, $\\lambda_v$, which depends on a combination of the void size and the average galaxy density contrast within the void, and show that it provides a good proxy indicator of the potential at the void location. A simple linear scaling of $\\Phi$ as a function of $\\lambda_v$ is found to hold, independent of the redshift and properties of t...

  3. Simulation of dust voids in complex plasmas

    NARCIS (Netherlands)

    W. J. Goedheer,; Land, V.

    2008-01-01

    In dusty radio-frequency (RF) discharges under micro-gravity conditions often a void is observed, a dust free region in the discharge center. This void is generated by the drag of the positive ions pulled out of the discharge by the electric field. We have developed a hydrodynamic model for dusty RF

  4. Assembly of filamentary void galaxy configurations

    NARCIS (Netherlands)

    Rieder, Steven; van de Weijgaert, Rien; Cautun, Marius; Beygu, Burcu; Zwart, Simon Portegies

    2013-01-01

    We study the formation and evolution of filamentary configurations of dark matter haloes in voids. Our investigation uses the high-resolution Lambda cold dark matter simulation CosmoGrid to look for void systems resembling the VGS_31 elongated system of three interacting galaxies that was recently

  5. In Situ Void Fraction and Gas Volume in Hanford Tank 241-SY-101 as Measured with the Void Fraction Instrument

    Energy Technology Data Exchange (ETDEWEB)

    CW Stewart; G Chen; JM Alzheimer; PA Meyer

    1998-11-10

    The void fraction instrument (WI) was deployed in Tank 241-SY-101 three times in 1998 to confm and locate the retained gas (void) postulated to be causing the accelerating waste level rise observed since 1995. The design, operation, and data reduction model of the WI are described along with validation testing and potential sources of uncertainty. The test plans, field observations and void measurements are described in detail, including the total gas volume calculations and the gas volume model. Based on 1998 data, the void fraction averaged 0.013 i 0.001 in the mixed slurry and 0.30 ~ 0.04 in the crust. This gives gas volumes (at standard pressure and temperature) of 87 t 9 scm in the slurry and 138 ~ 22 scm in the crust for a total retained gas volume of221 *25 scm. This represents an increase of about 74 scm in the crust and a decrease of about 34 scm in the slurry from 1994/95 results. The overall conclusion is that the gas retention is occurring mainly in the crust layer and there is very little gas in the mixed slurry and loosely settled layers below. New insights on crust behavior are also revealed.

  6. Exploring Cosmic Voids with GALEX: Stellar Populations and Primordial Jeans Mass Objects

    Science.gov (United States)

    Gregg, Michael

    This proposed research program will revolutionize the study of cosmic voids and their inhabitant galaxy populations. By combining archival GALEX photometry with SDSS data for thousands of galaxies in hundreds of voids, we will be able to characterize voids, void galaxies, and the formation and evolution of galaxies in the lowest density environments of the Universe. In addition, we propose to use the joint GALEX-SDSS database to search in several of the nearest cosmic voids for the original building blocks of galaxy formation: surviving Jeans mass primordial objects which formed right after recombination during the earliest stages of structure formation in the Universe. Our program will first characterize known void galaxies in the UV using the extensive GALEX NUV and FUV imaging archives. Adding GALEX UV photometry to SDSS optical enables estimating star formation rates and also separating stars from unresolved galaxies. Based on this effort, we will look for trends in galaxy properties with location within a void and with global void properties such as size and underdensity. We are particularly interested in identifying and characterizing the early type galaxy population in voids. While most void galaxies are blue, there do exist ellipticals in voids; comparison with ellipticals in denser regions will inform elliptical galaxy models in new ways, and teach us about the oldest and earliest stages of galaxy formation in voids. Early type galaxies are easy to miss in void redshift surveys, even with the comprehensive nature of SDSS, because most have relied on emission line searches or infrared excess. Our approach is fundamentally different, using an enhanced GALEX UV-optical selection technique which we have developed specifically for this work. A search for early type objects is necessary to fully understand void galaxy populations. In parallel, we will use our UV-optical selection technique to search for primordial Jeans mass sized objects in the nearest voids

  7. Crystal structure of Mg3Pd from first-principles calculations

    Institute of Scientific and Technical Information of China (English)

    DENG Yong-he; WANG Tao-fen; ZHANG Wei-bing; TANG Bi-yu; ZENG Xiao-qin; DING Wen-jiang

    2008-01-01

    Crystal structure of Mg3Pd alloy was studied by first-principles calculations based on the density functional theory. The total energy, formation heat and cohesive energy of the two types of Mg3Pd were calculated to assess the stability and the preferentiality. The results show that Mg3Pd alloy with Cu3P structure is more stable than Na3As structure, and Mg3Pd alloy is preferential to Cu3P structure. The obtained densities of states and charge density distribution for the two types of crystal structure were analyzed and discussed in combination with experimental findings for further discussion of the Mg3Pd structure.

  8. Effect of Void Size on the Detonation Pressure of Emulsion Explosives

    Science.gov (United States)

    Hirosaki, Yoshikazu; Murata, Kenji; Kato, Yukio; Itoh, Shigeru

    2002-07-01

    To study the effect of void size, detonation pressure as well as detonation velocity was measured using PVDF pressure gauge for the emulsion explosives sensitized with plastic balloons of five different size ranging from 0.05mm to 2.42mm. The experimental results were compared with the detonation pressure and velocity calculated using KHT code. The experimental results showed that the detonation pressure and velocity were strongly affected by void size, and that the fraction of ammonium nitrate reacted in the reaction zone was strongly dependent on void size.

  9. Collapse and coalescence of spherical voids subject to intense shearing: studied in full 3D

    DEFF Research Database (Denmark)

    Nielsen, Kim Lau; Dahl, Jonas; Tvergaard, Viggo

    2012-01-01

    for a range of initial material configurations and loading conditions. In addition, a direct comparison to corresponding 2D cell model predictions for circular cylindrical voids under plane strain shearing is presented. A quantitatively good agreement of the two model configurations (2D vs. 3D) is obtained......Micro-mechanical 2D cell model studies have revealed ductile failure during intense shearing to be governed by the interaction of neighbouring voids, which collapse to micro-cracks and continuously rotate and elongate until coalescence occurs. For a three-dimensional void structure, this implies...... shape, void orientation etc. The objective of this work is to expand the range of stress triaxiality usually faced in 3D cell model studies, such that intense shearing is covered, and to bring forward details on the porosity and void shape evolution. The overall material response is presented...

  10. Kinetic Monte Carlo simulations of void lattice formation during irradiation

    Science.gov (United States)

    Heinisch, H. L.; Singh, B. N.

    2003-11-01

    Over the last decade, molecular dynamics simulations of displacement cascades have revealed that glissile clusters of self-interstitial crowdions are formed directly in cascades and that they migrate one-dimensionally along close-packed directions with extremely low activation energies. Occasionally, under various conditions, a crowdion cluster can change its Burgers vector and glide along a different close-packed direction. The recently developed production bias model (PBM) of microstructure evolution under irradiation has been structured specifically to take into account the unique properties of the vacancy and interstitial clusters produced in the cascades. Atomic-scale kinetic Monte Carlo (KMC) simulations have played a useful role in understanding the defect reaction kinetics of one-dimensionally migrating crowdion clusters as a function of the frequency of direction changes. This has made it possible to incorporate the migration properties of crowdion clusters and changes in reaction kinetics into the PBM. In the present paper we utilize similar KMC simulations to investigate the significant role that crowdion clusters can play in the formation and stability of void lattices. The creation of stable void lattices, starting from a random distribution of voids, is simulated by a KMC model in which vacancies migrate three-dimensionally and self-interstitial atom (SIA) clusters migrate one-dimensionally, interrupted by directional changes. The necessity of both one-dimensional migration and Burgers vectors changes of SIA clusters for the production of stable void lattices is demonstrated, and the effects of the frequency of Burgers vector changes are described.

  11. Thermal calculation of ground contact structures: Correction factors of environment- and structure-dependent effects on the heat transfer coefficient

    OpenAIRE

    Nagy, Balázs

    2015-01-01

    The heat loss at ground contact structures is taken into consideration in building heat loss calculations. However, the heat loss through the ground depends not only the soil and the building structure, but the environment as well. New calculation methods based on parametrized transient finite element thermal modelling are introduced in the preceding research article [3]. This paper is the further demonstration of the methods’ environment- or structure-depending correction factors which descr...

  12. Modelling Void Abundance in Modified Gravity

    CERN Document Server

    Voivodic, Rodrigo; Llinares, Claudio; Mota, David F

    2016-01-01

    We use a spherical model and an extended excursion set formalism with drifting diffusive barriers to predict the abundance of cosmic voids in the context of general relativity as well as f(R) and symmetron models of modified gravity. We detect spherical voids from a suite of N-body simulations of these gravity theories and compare the measured void abundance to theory predictions. We find that our model correctly describes the abundance of both dark matter and galaxy voids, providing a better fit than previous proposals in the literature based on static barriers. We use the simulation abundance results to fit for the abundance model free parameters as a function of modified gravity parameters, and show that counts of dark matter voids can provide interesting constraints on modified gravity. For galaxy voids, more closely related to optical observations, we find that constraining modified gravity from void abundance alone may be significantly more challenging. In the context of current and upcoming galaxy surv...

  13. Redshift-space distortions around voids

    CERN Document Server

    Cai, Yan-Chuan; Peacock, John A; Padilla, Nelson

    2016-01-01

    We have derived estimators for the linear growth rate of density fluctuations using the cross-correlation function of voids and haloes in redshift space, both directly and in Fourier form. In linear theory, this cross-correlation contains only monopole and quadrupole terms. At scales greater than the void radius, linear theory is a good match to voids traced out by haloes in N-body simulations; small-scale random velocities are unimportant at these radii, only tending to cause small and often negligible elongation of the redshift-space cross-correlation function near its origin. By extracting the monopole and quadrupole from the cross-correlation function, we measure the linear growth rate without prior knowledge of the void profile or velocity dispersion. We recover the linear growth parameter $\\beta$ to 9% precision from an effective volume of 3(Gpc/h)^3 using voids with radius greater than 25Mpc/h. Smaller voids are predominantly sub-voids, which may be more sensitive to the random velocity dispersion; the...

  14. Enthalpy and void distributions in subchannels of PHWR fuel bundles

    Energy Technology Data Exchange (ETDEWEB)

    Park, J. W.; Choi, H.; Rhee, B. W. [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1998-12-31

    Two different types of the CANDU fuel bundles have been modeled for the ASSERT-IV code subchannel analysis. From calculated values of mixture enthalpy and void fraction distribution in the fuel bundles, it is found that net buoyancy effect is pronounced in the central region of the DUPIC fuel bundle when compared with the standard CANDU fuel bundle. It is also found that the central region of the DUPIC fuel bundle can be cooled more efficiently than that of the standard fuel bundle. From the calculated mixture enthalpy distribution at the exit of the fuel channel, it is found that the mixture enthalpy and void fraction can be highest in the peripheral region of the DUPIC fuel bundle. On the other hand, the enthalpy and the void fraction were found to be highest in the central region of the standard CANDU fuel bundle at the exit of the fuel channel. This study shows that the subchannel analysis is very useful in assessing thermal behavior of the fuel bundle that could be used in CANDU reactors. 10 refs., 4 figs., 2 tabs. (Author)

  15. Determining the Structure of Oxalate Anion Using Infrared and Raman Spectroscopy Coupled with Gaussian Calculations

    Science.gov (United States)

    Peterson, Karen I.; Pullman, David P.

    2016-01-01

    A laboratory project for the upper-division physical chemistry laboratory is described, and it combines IR and Raman spectroscopies with Gaussian electronic structure calculations to determine the structure of the oxalate anion in solid alkali oxalates and in aqueous solution. The oxalate anion has two limiting structures whose vibrational spectra…

  16. Practical Statistics for the Voids Between Galaxies

    Directory of Open Access Journals (Sweden)

    Zaninetti, L.

    2010-12-01

    Full Text Available The voids between galaxies are identified withthe volumes of the Poisson Voronoi tessellation.Two new survival functions for the apparent radii of voids are derived. The sectional normalized area ofthe Poisson Voronoi tessellation is modelledby the Kiang function and by the exponential function. Two new survival functions with equivalent sectional radius are therefore derived; they represent an alternative to the survival function of voids between galaxies as given by the self-similar distribution. The spatial appearance of slices of the 2dF Galaxy Redshift Survey is simulated.

  17. The darkness that shaped the void: dark energy and cosmic voids

    CERN Document Server

    Bos, E G Patrick; Dolag, Klaus; Pettorino, Valeria

    2012-01-01

    Aims: We assess the sensitivity of void shapes to the nature of dark energy that was pointed out in recent studies. We investigate whether or not void shapes are useable as an observational probe in galaxy redshift surveys. We focus on the evolution of the mean void ellipticity and its underlying physical cause. Methods: We analyse the morphological properties of voids in five sets of cosmological N-body simulations, each with a different nature of dark energy. Comparing voids in the dark matter distribution to those in the halo population, we address the question of whether galaxy redshift surveys yield sufficiently accurate void morphologies. Voids are identified using the parameter free Watershed Void Finder. The effect of redshift distortions is investigated as well. Results: We confirm the statistically significant sensitivity of voids in the dark matter distribution. We identify the level of clustering as measured by \\sigma_8(z) as the main cause of differences in mean void shape . We find that in the h...

  18. Photonic bandgap properties of void-based body-centered-cubic photonic crystals in polymer.

    Science.gov (United States)

    Zhou, Guangyong; Ventura, Michael; Gu, Min; Matthews, Aaron; Kivshar, Yuri

    2005-06-13

    We report on the fabrication and characterization of void-based body-centered-cubic (bcc) photonic crystals in a solidified transparent polymer by the use of a femtosecond laser-driven microexplosion method. The change in the refractive index in the region surrounding the void dots that form the bcc structures is verified by presenting confocal microscope images, and the bandgap properties are characterized by using a Fourier transform infrared spectrometer. The effect of the angle of incidence on the photonic bandgaps is also studied. We observe multiple stop gaps with a suppression rate of the main gap of 47% for a bcc structure with a lattice constant of 2.77 microm, where the first and second stop gaps are located at 3.7 microm and 2.2 microm, respectively. We also present a theoretical approach to characterize the refractive index of the material for calculating the bandgap spectra, and confirm that the wavelengths of the observed bandgaps are in good correlation with the analytical predictions.

  19. On the linearity of tracer bias around voids

    Science.gov (United States)

    Pollina, Giorgia; Hamaus, Nico; Dolag, Klaus; Weller, Jochen; Baldi, Marco; Moscardini, Lauro

    2017-07-01

    The large-scale structure of the Universe can be observed only via luminous tracers of the dark matter. However, the clustering statistics of tracers are biased and depend on various properties, such as their host-halo mass and assembly history. On very large scales, this tracer bias results in a constant offset in the clustering amplitude, known as linear bias. Towards smaller non-linear scales, this is no longer the case and tracer bias becomes a complicated function of scale and time. We focus on tracer bias centred on cosmic voids, i.e. depressions of the density field that spatially dominate the Universe. We consider three types of tracers: galaxies, galaxy clusters and active galactic nuclei, extracted from the hydrodynamical simulation Magneticum Pathfinder. In contrast to common clustering statistics that focus on auto-correlations of tracers, we find that void-tracer cross-correlations are successfully described by a linear bias relation. The tracer-density profile of voids can thus be related to their matter-density profile by a single number. We show that it coincides with the linear tracer bias extracted from the large-scale auto-correlation function and expectations from theory, if sufficiently large voids are considered. For smaller voids we observe a shift towards higher values. This has important consequences on cosmological parameter inference, as the problem of unknown tracer bias is alleviated up to a constant number. The smallest scales in existing data sets become accessible to simpler models, providing numerous modes of the density field that have been disregarded so far, but may help to further reduce statistical errors in constraining cosmology.

  20. Acoustic characterization of void distributions across carbon-fiber composite layers

    Science.gov (United States)

    Tayong, Rostand B.; Smith, Robert A.; Pinfield, Valerie J.

    2016-02-01

    Carbon Fiber Reinforced Polymer (CFRP) composites are often used as aircraft structural components, mostly due to their superior mechanical properties. In order to improve the efficiency of these structures, it is important to detect and characterize any defects occurring during the manufacturing process, removing the need to mitigate the risk of defects through increased thicknesses of structure. Such defects include porosity, which is well-known to reduce the mechanical performance of composite structures, particularly the inter-laminar shear strength. Previous work by the authors has considered the determination of porosity distributions in a fiber-metal laminate structure [1]. This paper investigates the use of wave-propagation modeling to invert the ultrasonic response and characterize the void distribution within the plies of a CFRP structure. Finite Element (FE) simulations are used to simulate the ultrasonic response of a porous composite laminate to a typical transducer signal. This simulated response is then applied as input data to an inversion method to calculate the distribution of porosity across the layers. The inversion method is a multi-dimensional optimization utilizing an analytical model based on a normal-incidence plane-wave recursive method and appropriate mixture rules to estimate the acoustical properties of the structure, including the effects of plies and porosity. The effect of porosity is defined through an effective wave-number obtained from a scattering model description. Although a single-scattering approach is applied in this initial study, the limitations of the method in terms of the considered porous layer, percentage porosity and void radius are discussed in relation to single- and multiple-scattering methods. A comparison between the properties of the modeled structure and the void distribution obtained from the inversion is discussed. This work supports the general study of the use of ultrasound methods with inversion to

  1. First principle calculation of structure and lattice dynamics of Lu2Si2O7

    Science.gov (United States)

    Nazipov, D. V.; Nikiforov, A. E.

    2016-12-01

    Ab initio calculations of crystal structure and Raman spectra has been performed for single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations, their frequencies and intensities in the Raman spectrum has been obtained for two polarizations. Calculations were made in the framework of density functional theory (DFT) with hybrid functionals. The isotopic substitution was calculated for all inequivalent ions in cell. The results in a good agreement with experimental data.

  2. First principle calculation of structure and lattice dynamics of Lu2Si2O7

    Directory of Open Access Journals (Sweden)

    Nazipov D.V.

    2017-01-01

    Full Text Available Ab initio calculations of crystal structure and Raman spectra has been performed for single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations, their frequencies and intensities in the Raman spectrum has been obtained for two polarizations. Calculations were made in the framework of density functional theory (DFT with hybrid functionals. The isotopic substitution was calculated for all inequivalent ions in cell. The results in a good agreement with experimental data.

  3. Unusual structural and electronic properties of porous silicene and germanene: insights from first-principles calculations

    National Research Council Canada - National Science Library

    Ding, Yi; Wang, Yanli

    2015-01-01

    Using first-principles calculations, we investigate the geometric structures and electronic properties of porous silicene and germanene nanosheets, which are the Si and Ge analogues of α−graphyne...

  4. THE STUDY OF HYPER ELASTIC MATERIAL CHARACTERISTICS IN CASE OF THIN ROD STRUCTURE CALCULATION

    Directory of Open Access Journals (Sweden)

    Mr. Mikhail R. Petrov

    2016-12-01

    Full Text Available The article investigates the deformation hyper elastic material characteristics, i.e. rubber, and determines a mathematical model to calculate the characteristics of test material structure.

  5. Ab initio calculations of electronic structure of anatase TiO2

    Institute of Scientific and Technical Information of China (English)

    Chen Qiang; Cao Hong-Hong

    2004-01-01

    This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO2. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW)in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment.We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between wlence and conduction bands of anatase TiO2, which may be helpful for clarifying the ambiguity in other theoretical works.

  6. First principles calculations of the structural and electronic properties of(CdSe)n clusters

    Institute of Scientific and Technical Information of China (English)

    WANG Xin-qiang; CHEN Yong

    2004-01-01

    The structural and electronic properties of (CdSe)n(1≤n≤5) clusters are calculated using density functional theory within the pseudopotential and generalized gradient approximations. The calculated binding energies and highest occupied molecular orbitallowest unoccupied molecular orbital gaps are compared with those obtained within local density approximation.

  7. Calculation of the valence electron structures of alloying cementite and its biphase interface

    Institute of Scientific and Technical Information of China (English)

    刘志林; 李志林; 刘伟东

    2001-01-01

    The valence electron structures of alloying cementite θ-(Fe, M)3C and ε-(Fe, M)3C andthose of the biphase interfaces between them and α-Fe are calculated with Yu's empirical electrontheory of solid and molecules. The calculation results accord with the actual behavior of alloys.

  8. MEASURING OF COMPLEX STRUCTURE TRANSFER FUNCTION AND CALCULATING OF INNER SOUND FIELD

    Institute of Scientific and Technical Information of China (English)

    Chen Yuan; Huang Qibai; Shi Hanmin

    2005-01-01

    In order to measure complex structure transfer function and calculate inner sound field, transfer function of integration is mentioned. By establishing virtual system, transfer function of integration can be measured and the inner sound field can also be calculated. In the experiment, automobile body transfer function of integration is measured and experimental method of establishing virtual system is very valid.

  9. Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations

    Science.gov (United States)

    Xydou, A.; Parviainen, S.; Aicheler, M.; Djurabekova, F.

    2016-09-01

    By means of molecular dynamic simulations, the stability of cylindrical voids is examined with respect to the diffusion bonding procedure. To do this, the effect of grain boundaries between the grains of different crystallographic orientations on the void closing time was studied at high temperatures from 0.7 up to 0.94 of the bulk melting temperature ({{T}\\text{m}} ). The diameter of the voids varied from 3.5 to 6.5 nm. A thermal instability occurring at high temperatures at the surface of the void placed in a grain boundary triggered the eventual closure of the void at all examined temperatures. The closing time has an exponential dependence on the examined temperature values. A model based on the defect diffusion theory is developed to predict the closing time for voids of macroscopic size. The diffusion coefficient within the grain boundaries is found to be overall higher than the diffusion coefficient in the region around the void surface. The activation energy for the diffusion in the grain boundary is calculated based on molecular dynamic simulations. This value agrees well with the experimental given in the Ashby maps for the creep in copper via Coble GB diffusion.

  10. Phase-field modeling of void anisotropic growth behavior in irradiated zirconium

    Energy Technology Data Exchange (ETDEWEB)

    Han, G. M.; Wang, H.; Lin, De-Ye; Zhu, X. Y.; Hu, S. Y.; Song, H. F.

    2017-06-01

    A three-dimensional (3D) phase field model was developed to study the effects of surface energy and diffusivity anisotropy on void growth behavior in irradiated Zr. The gamma surface energy function, which is used in the phase field model, was developed with the surface energy anisotropy calculated from the molecular dynamics (MD) simulations. It is assumed that vacancies have much larger mobility in c-axis than a- and b- axes while interstitials have much larger mobility in basal plane then that in c-axis. With the model, the equilibrium void morphology and the effect of defect concentrations and defect mobility anisotropy on void growth behavior were simulated. The simulations demonstrated that 1) The developed phase-field model can correctly reproduce the faceted void morphology predicted by the Wullf construction. 2) With isotropic diffusivity the void prefers to grow on the basal plane. 3) When the vacancy has large mobility along c-axis and interstitial has a large mobility on the basal plane of hexagonal closed packed (hcp) Zr alloys a platelet void grows in c-direction and shrinks on the basal plane, which is in agreement with the experimental observation of void growth behavior in irradiated Zr.

  11. A constitutive model for plastically anisotropic solids with non-spherical voids

    Science.gov (United States)

    Keralavarma, S. M.; Benzerga, A. A.

    2010-06-01

    Plastic constitutive relations are derived for a class of anisotropic porous materials consisting of coaxial spheroidal voids, arbitrarily oriented relative to the embedding orthotropic matrix. The derivations are based on nonlinear homogenization, limit analysis and micromechanics. A variational principle is formulated for the yield criterion of the effective medium and specialized to a spheroidal representative volume element containing a confocal spheroidal void and subjected to uniform boundary deformation. To obtain closed form equations for the effective yield locus, approximations are introduced in the limit-analysis based on a restricted set of admissible microscopic velocity fields. Evolution laws are also derived for the microstructure, defined in terms of void volume fraction, aspect ratio and orientation, using material incompressibility and Eshelby-like concentration tensors. The new yield criterion is an extension of the well known isotropic Gurson model. It also extends previous analyses of uncoupled effects of void shape and material anisotropy on the effective plastic behavior of solids containing voids. Preliminary comparisons with finite element calculations of voided cells show that the model captures non-trivial effects of anisotropy heretofore not picked up by void growth models.

  12. Microstructural characterization of XLPE electrical insulation in power cables: determination of void size distributions using TEM

    Science.gov (United States)

    Markey, L.; Stevens, G. C.

    2003-10-01

    In an effort to progress in our understanding of the ageing mechanisms of high voltage cables submitted to electrical and thermal stresses, we present a quantitative study of voids, the defects which are considered to be partly responsible for cable failure. We propose a method based on large data sets of transmission electron microscopy (TEM) observations of replicated samples allowing for the determination of void concentration distribution as a function of void size in the mesoscopic to microscopic range at any point in the cable insulation. A theory is also developed to calculate the effect of etching on the apparent size of the voids observed. We present the first results of this sort ever obtained on two industrial cables, one of which was aged in an AC field. Results clearly indicate that a much larger concentration of voids occur near the inner semiconductor compared to the bulk of the insulation, independently of ageing. An effect of ageing can also be seen near the inner semiconductor, resulting in an increase in the total void internal surface area and a slight shift of the concentration curve towards larger voids, with the peak moving from about 40 nm to about 50 nm.

  13. A study of void effects on the interlaminar shear strength of unidirectional graphite fiber reinforced composites

    Science.gov (United States)

    Bowles, Kenneth J.; Frimpong, Stephen

    1990-01-01

    A study was conducted to evaluate the effect of voids on the interlaminar shear strength (ILSS) of a polyimide matrix composite system. The graphite/PRM-15 composite was chosen for study because of the extensive amount of experience that has been amassed in the processing of this material. Composite densities and fiber contents of more than thirty different laminates were measured along with ILSS. Void contents were calculated and the void geometry and distribution were noted using microscopic techniques such as those used in metallography. It was found that there was a good empirical correlation between ILSS and composite density. The most acceptable relationship between the ILSS and density was found to be a power equation which closely resembles theoretically derived expressions. An increase in scatter in the strength data was observed as the void content increased. In laminates with low void content, the void appears to be more segregated in one area of the laminate. It was found that void free composites could be processed in matched metal die molds at pressures greater than 1.4 and less than 6.9 MPa.

  14. submitter Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations

    CERN Document Server

    Xydou, A; Aicheler, M; Djurabekova, F

    2016-01-01

    By means of molecular dynamic simulations, the stability of cylindrical voids is examined with respect to the diffusion bonding procedure. To do this, the effect of grain boundaries between the grains of different crystallographic orientations on the void closing time was studied at high temperatures from 0.7 up to 0.94 of the bulk melting temperature $(T_m)$. The diameter of the voids varied from 3.5 to 6.5 nm. A thermal instability occurring at high temperatures at the surface of the void placed in a grain boundary triggered the eventual closure of the void at all examined temperatures. The closing time has an exponential dependence on the examined temperature values. A model based on the defect diffusion theory is developed to predict the closing time for voids of macroscopic size. The diffusion coefficient within the grain boundaries is found to be overall higher than the diffusion coefficient in the region around the void surface. The activation energy for the diffusion in the grain boundary is calculate...

  15. Non-primitive rectangular cells for tight-binding electronic structure calculations

    OpenAIRE

    Boykin, Timothy; Kharche, Neerav; Klimeck, Gerhard

    2009-01-01

    Rectangular non-primitive unit cells are computationally convenient for use in nanodevice electronic structure and transport calculations. When these cells are used for Calculations of structures with periodicity, the resulting bands are zone-folded and must be unfolded in order to identify important gaps and masses. Before the zone-unfolding method can be applied, one must first determine the allowed wavevectors for the specific non-primitive cell. Because most computationally convenient non...

  16. Non-Primitive Rectangular Cells for Tight-Binding Electronic Structure Calculations

    OpenAIRE

    Boykin, Timothy B.

    2008-01-01

    Rectangular non-primitive unit cells are computationally convenient for use in nanodevice electronic structure and transport calculations. When these cells are used for calculations of structures with periodicity, the resulting bands are zone-folded and must be unfolded in order to identify important gaps and masses. Before the zone-unfolding method can be applied, one must first determine the allowed wavevectors for the specific non-primitive cell. Because most computationally convenient ...

  17. Underground void filling by cemented mill tailings

    Institute of Scientific and Technical Information of China (English)

    Choudhary Bhanwar Singh; Kumar Santosh

    2013-01-01

    Underground mining always create voids. These voids can cause subsidence of surface. So it is always a demand to fill the void in such a manner that the effect of underground mining can be minimized. Void filling using mill tailings especially in metal mining is one of the best techniques. The tailings produced in milling process have traditionally been disposed in tailing ponds creating a waste disposal and environ-mental problems in terms of land degradation, air and water pollution, etc. This disposal practice is more acute in the metal milling industry where the fine grinding, required for value liberation, results in the production of very fine tailings in large percentage. This paper includes discussions on the effectiveness of different paste mixes with varying cement contents in paste backfilling operations. The results revealed that material composition and use of super plasticizer strongly influenced the strength of cemented backfill.

  18. Topology optimization with flexible void area

    DEFF Research Database (Denmark)

    Clausen, Anders; Aage, Niels; Sigmund, Ole

    2014-01-01

    This paper presents a methodology for including fixed-area flexible void domains into the minimum compliance topology optimization problem. As opposed to the standard passive elements approach of rigidly specifying void areas within the design domain, the suggested approach allows these areas...... to be flexibly reshaped and repositioned subject to penalization on their moments of inertia, the positions of their centers of mass, and their shapes. The flexible void areas are introduced through a second, discrete design variable field, using the same discretization as the standard field of continuous...... density variables. The formulation is based on a combined approach: The primary sub-problem is to minimize compliance, subject to a volume constraint, with a secondary sub-problem of minimizing the disturbance from the flexible void areas. The design update is performed iteratively between the two...

  19. Neutron Imaging Calibration to Measure Void Fraction

    Energy Technology Data Exchange (ETDEWEB)

    Geoghegan, Patrick J [ORNL; Bilheux, Hassina Z [ORNL; Sharma, Vishaldeep [ORNL; Fricke, Brian A [ORNL

    2015-01-01

    Void fraction is an intuitive parameter that describes the fraction of vapor in a two-phase flow. It appears as a key variable in most heat transfer and pressure drop correlations used to design evaporating and condensing heat exchangers, as well as determining charge inventory in refrigeration systems. Void fraction measurement is not straightforward, however, and assumptions on the invasiveness of the measuring technique must be made. Neutron radiography or neutron imaging has the potential to be a truly non-invasive void fraction measuring technique but has until recently only offered qualitative descriptions of two-phase flow, in terms of flow maldistributions, for example. This paper describes the calibration approach necessary to employ neutron imaging to measure steady-state void fraction. Experiments were conducted at the High Flux Isotope Reactor (HFIR) Cold Guide 1D neutron imaging facility at Oak Ridge National Laboratory (ORNL), Oak Ridge, TN, USA.

  20. Analytical Description of Voids in Majumdar-Papapetrou Spacetimes

    CERN Document Server

    Varela, V

    1999-01-01

    We discuss new Majumdar-Papapetrou solutions for the 3+1 Einstein-Maxwell equations, with charged dust acting as the external source of the fields. The solutions satisfy non-linear potential equations which are related to well-known wave equations of 1+1 soliton physics. Although the matter distributions are not localised, they present central structures which may be identified with voids.

  1. Zipf's law for fractal voids and a new void-finder

    CERN Document Server

    Gaite, J

    2005-01-01

    Voids are a prominent feature of fractal point distributions but there is no precise definition of what is a void (except in one dimension). Here we propose a definition of voids that uses methods of discrete stochastic geometry, in particular, Delaunay and Voronoi tessellations, and we construct a new algorithm to search for voids in a point set. We find and rank-order the voids of suitable examples of fractal point sets in one and two dimensions to test whether Zipf's power-law holds. We conclude affirmatively and, furthermore, that the rank-ordering of voids conveys similar information to the number-radius function, as regards the scaling regime and the transition to homogeneity. So it is an alternative tool in the analysis of fractal point distributions with crossover to homogeneity and, in particular, of the distribution of galaxies.

  2. Diameter structure modeling and the calculation of plantation volume of black poplar clones

    Directory of Open Access Journals (Sweden)

    Andrašev Siniša

    2004-01-01

    Full Text Available A method of diameter structure modeling was applied in the calculation of plantation (stand volume of two black poplar clones in the section Aigeiros (Duby: 618 (Lux and S1-8. Diameter structure modeling by Weibull function makes it possible to calculate the plantation volume by volume line. Based on the comparison of the proposed method with the existing methods, the obtained error of plantation volume was less than 2%. Diameter structure modeling and the calculation of plantation volume by diameter structure model, by the regularity of diameter distribution, enables a better analysis of the production level and assortment structure and it can be used in the construction of yield and increment tables.

  3. Project W-320, 241-C-106 sluicing: Civil/structural calculations. Volume 6

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-24

    This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The purpose of this calculation is to conservatively estimate the weight of equipment and structures being added over Tank 241-C-106 as a result of Project W-320 and combine these weights with the estimated weights of existing structures and equipment as calculated in Attachment 1. The combined weights will be compared to the allowable live load limit to provide a preliminary assessment of loading conditions above Tank 241-C-106.

  4. Void Statistics and Void Galaxies in the 2dFGRS

    CERN Document Server

    von Benda-Beckmann, Alexander M

    2007-01-01

    For the 2dFGRS we study the properties of voids and of fainter galaxies within voids that are defined by brighter galaxies. Our results are compared with simulated galaxy catalogues from the Millenium simulation coupled with a semianalytical galaxy formation recipe. We derive the void size distribution and discuss its dependence on the faint magnitude limit of the galaxies defining the voids. While voids among faint galaxies are typically smaller than those among bright galaxies, the ratio of the void sizes to the mean galaxy separation reaches larger values. This is well reproduced in the mock galaxy samples studied. We provide analytic fitting functions for the void size distribution. Furthermore, we study the galaxy population inside voids defined by objects with $B_J -5\\log{h}< -20$ and diameter larger than 10 \\hMpc. We find a clear bimodality of the void galaxies similar to the average comparison sample. We confirm the enhanced abundance of galaxies in the blue cloud and a depression of the number of ...

  5. Cluster-Void Degeneracy Breaking: Dark Energy, Planck and the Largest Cluster & Void

    CERN Document Server

    Sahlén, Martin; Silk, Joseph

    2015-01-01

    Combining galaxy cluster and void abundances breaks the degeneracy between mean matter density $\\Omega_{\\rm m}$ and power spectrum normalization $\\sigma_8$. In a first for voids, we constrain $\\Omega_{\\rm m} = 0.21 \\pm 0.10$ and $\\sigma_8 = 0.95 \\pm 0.21$ for a flat $\\Lambda$CDM universe, using extreme-value statistics on the claimed largest cluster and void. The Planck-consistent results detect dark energy with two objects, independently of other dark energy probes. Cluster-void studies also offer complementarity in scale, density, and non-linearity - of particular interest for testing modified-gravity models.

  6. Estimation of the Void Fraction in the moderator cell of the Cold Neutron Source

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jungwoon; Kim, Young-ki [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2015-10-15

    To estimate the average void fraction in the liquid hydrogen, the Kazimi and Chen correlation is used with its modified method suggested by R.E. Williams in NBSR. Since the multiplying number can be changed along the operation condition and working fluid, the different figure is applied to estimate the average void fraction in the different moderator cell shape. This approach is checked with the void fraction measurement results from the HANARO-CNS mock-up test. Owing to national research demands on cold neutron beam utilization, the Cold Neutron Research Facility had been and operated for neuron scientists all over the world. In HANARO, the CNS facility has been operated since 2009. The actual void fraction, which is the one of dominant factors affecting the cold neutron flux, is difficult to know without the real measurement performed at the cryogenic temperature using the same moderator medium. Accordingly, the two-phase mock-up test in the CNS-IPA (In-pool assembly) had been performed using the liquid hydrogen in terms of the fluidity check, void fraction measurement, operation procedure set-up, and so on for the development of the HANARO-CNS. This paper presents the estimated void fraction in the different operating conditions and geometrical shape in the comparison with the measurement data of the void fraction in the full-scale mockup test based on the Kazimi and Chen correlation. This approach is applied to estimate the average void fraction in the newly designed moderator cell using the liquid hydrogen as a working fluid in the two-phase thermosiphon. From this calculation result, the estimated average void fraction will be used to design the optimized cold neutron source to produce the maximum cold neutron flux within the desired wavelength.

  7. Volterra methods for constructing structural dynamic observables for nonlinear systems: An extended calculation

    Energy Technology Data Exchange (ETDEWEB)

    Manson, G; Worden, K, E-mail: graeme.manson@sheffield.ac.u, E-mail: k.worden@sheffield.ac.u [Dynamics Research Group, Department of Mechanical Engineering, University of Sheffield, Mappin St, Sheffield S1 3JD (United Kingdom)

    2009-08-01

    Although a great deal of work has been carried out on structural dynamic systems under random excitation, there has been a comparatively small amount of this work concentrating on the calculation of the quantities commonly measured in structural dynamic tests. Among the existing work, the Volterra series, a means of predicting nonlinear system response for weakly nonlinear systems, has allowed the computation of various measurable quantities of interest for structural dynamics, including: auto- and cross-spectra, FRFs, coherences and higher-order spectra. These calculations are quite intensive and are typically only possible using computer algebra. A previous calculation by the authors for the coherence for a Duffing oscillator yielded results which showed some qualitatitive disagreement with numerical simulation; the object of the current paper is simply to extend the calculation in order to see if better agreement can be achieved.

  8. The Persistent Percolation of Single-Stream Voids

    CERN Document Server

    Falck, Bridget

    2014-01-01

    We study the nature of voids defined as single-stream regions that have not undergone shell-crossing. We use ORIGAMI to determine the cosmic web morphology of each dark matter particle in a suite of cosmological $N$-body simulations, which explicitly calculates whether a particle has crossed paths with others along multiple sets of axes and does not depend on a parameter or smoothing scale. The theoretical picture of voids is that of expanding underdensities with borders defined by shell-crossing. We find instead that locally underdense single-stream regions are not bounded on all sides by multi-stream regions, thus they percolate, filling the simulation volume; we show that the set of multi-stream particles also percolates. This percolation persists to high resolution, where the mass fraction of single-stream voids is low, because the volume fraction remains high; we speculate on the fraction of collapsed mass in the continuum limit of infinite resolution. By introducing a volume threshold parameter to defin...

  9. Volume and surface photoemission from tungsten. I. Calculation of band structure and emission spectra

    DEFF Research Database (Denmark)

    Christensen, N. Egede; Feuerbacher, B.

    1974-01-01

    The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure...

  10. Tensile force correction calculation method for prestressed construction of tension structures

    Institute of Scientific and Technical Information of China (English)

    Xin ZHUO; Guo-fa ZHANG; Koichiro ISHIKAWA; Dao-an LOU

    2008-01-01

    Factors such as errors during the fabrication or construction of structural components and errors of calculation assumption or calculation methods,are very likely to cause serious deviation of many strings'actual prestressing forces from the designed values during tension structure construction or service period,and further to threaten the safety and reliability of the structure.Aiming at relatively large errors of the prestressing force of strings in a tension structure construction or service period,this paper proposes a new finite element method(FEM),the"tensile force correction calculation method".Based on the measured prestressing forces of the strings,this new method applies the structure from the zero prestressing force status approach to the measured prestressing force status for the first phase,and from the measured prestressing force status approach to the designed prestressing force status for the second phase.The construction tensile force correction value for each string can be obtained by multi-iteration with FEM.Using the results of calculation,the strings'tensile force correction by group and in batch will be methodic,simple and accurate.This new calculation method Can be applied to the prestressed correction construction simulation analysis for tension structures.

  11. MODY – calculation of ordered structures by symmetry-adapted functions

    Directory of Open Access Journals (Sweden)

    Białas Franciszek

    2016-01-01

    Full Text Available In this paper we focus on the new version of computer program MODY for calculations of symmetryadapted functions based on the theory of groups and representations. The choice of such a functional frame of coordinates for description of ordered structures leads to a minimal number of parameters which must be used for presentation of such structures and investigations of their properties. The aim of this work is to find those parameters, which are coefficients of a linear combination of calculated functions, leading to construction of different types of structure ordering with a given symmetry. A spreadsheet script for simplification of this work has been created and attached to the program.

  12. Formation mechanism of karst soil-void in single-layer soil structure condition%单层土体结构岩溶土洞的形成机理

    Institute of Scientific and Technical Information of China (English)

    蒋小珍; 雷明堂; 管振德

    2012-01-01

    Subsurface soil-voids are main potential geologic hazards being faced in engineering construction in karst regions. In order to analyze the formation mechanism of soil-voids, laboratory tests including physics model experiment and slaking test have been taken based on site investigation. For the regions with single-layer clay or silty clay, the authors divide the process of soil-void development into three phases corresponding to the void's position and its relationship with groundwater table. In the first phase, the initial soil-void forms usually along the weak zones of soil such as fractures and bedrock surface, and seepage deformation induced by karst water flow plays an important part in this process. In the second phase, the soil-void exists in the belt of phreatic fluctuation, and the soil disintegration for repeat soak is the key reason in the formation of soil-void. In the last phase, the soil-void is generally within the unsaturated zone and closes to ground, so the rainfall and surface water leakage along the soil fracture will influence the stability of the soil-void greatly.%岩溶土洞是岩溶区工程路基施工中的主要地质灾害.本文首先对广西桂林阳朔高速公路雁山段、西气东输二线工程广西贵港段两个典型工程路基单层土体结构的岩溶土洞进行详细剖析,然后通过室内模型试验、崩解试验的验证,研究岩溶土洞的形成机理.结果表明:单层主体结构的岩溶土洞发育是先从基岩面逐渐往地面发展,在发展过程中,对于较厚的土层,岩溶土洞的发育与扩展分为3个阶段:(1)基岩面附近的土洞形成与地下水位的承压状态和地下水位初始下降速度密切相关,土洞的形态主要以缝(洞)的形式出现,规模较小,多形成于土体中的裂隙面或非均质部位;(2)在地下水包气带(季节变动带)土洞的扩展以崩解为主,规模较大;(3)近地表(垂直渗入带)土洞扩展机制以上部降雨入渗、洞

  13. Constraining CMB-consistent primordial voids with cluster evolution

    CERN Document Server

    Mathis, H; Griffiths, L M; Kunz, M

    2004-01-01

    Using cosmological simulations, we make predictions for the distribution of clusters in a plausible non-gaussian model where primordial voids nucleated during inflation act together with scale-invariant adiabatic gaussian fluctuations as seeds for the formation of large-scale structure. This model agrees with most recent observations of the anisotropies of the cosmic microwave background (CMB) and can account for the excess of power measured on cluster scales by the Cosmic Background Imager (CBI), the large empty regions apparent in nearby galaxy redshift surveys and the number of giant arcs measured in deep cluster lensing surveys. We show that the z=0 cluster mass function differs from predictions for a standard LCDM cosmology with the same sigma_8. Moreover, as massive clusters also form much earlier in the "void" scenario, we show that integrated number counts of SZ sources and simple statistics of strong lensing can easily falsify this model.

  14. Validation uncertainty of MATRA code for subchannel void distributions

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, Dae-Hyun; Kim, S. J.; Kwon, H.; Seo, K. W. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-10-15

    To extend code capability to the whole core subchannel analysis, pre-conditioned Krylov matrix solvers such as BiCGSTAB and GMRES are implemented in MATRA code as well as parallel computing algorithms using MPI and OPENMP. It is coded by fortran 90, and has some user friendly features such as graphic user interface. MATRA code was approved by Korean regulation body for design calculation of integral-type PWR named SMART. The major role subchannel code is to evaluate core thermal margin through the hot channel analysis and uncertainty evaluation for CHF predictions. In addition, it is potentially used for the best estimation of core thermal hydraulic field by incorporating into multiphysics and/or multi-scale code systems. In this study we examined a validation process for the subchannel code MATRA specifically in the prediction of subchannel void distributions. The primary objective of validation is to estimate a range within which the simulation modeling error lies. The experimental data for subchannel void distributions at steady state and transient conditions was provided on the framework of OECD/NEA UAM benchmark program. The validation uncertainty of MATRA code was evaluated for a specific experimental condition by comparing the simulation result and experimental data. A validation process should be preceded by code and solution verification. However, quantification of verification uncertainty was not addressed in this study. The validation uncertainty of the MATRA code for predicting subchannel void distribution was evaluated for a single data point of void fraction measurement at a 5x5 PWR test bundle on the framework of OECD UAM benchmark program. The validation standard uncertainties were evaluated as 4.2%, 3.9%, and 2.8% with the Monte-Carlo approach at the axial levels of 2216 mm, 2669 mm, and 3177 mm, respectively. The sensitivity coefficient approach revealed similar results of uncertainties but did not account for the nonlinear effects on the

  15. Tomography of integrated circuit interconnect with an electromigration void

    Energy Technology Data Exchange (ETDEWEB)

    Levine, Zachary H. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8410 (United States); Rensselaer Polytechnic Institute, Troy, New York 12180-3590 (United States); Kalukin, Andrew R. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8410 (United States); Kuhn, Markus [Intel Corporation RA1-329, 5200 Northeast Elam Young Parkway, Hillsboro, Oregon 74124 (United States); Frigo, Sean P. [Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439 (United States); McNulty, Ian [Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439 (United States); Retsch, Cornelia C. [Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439 (United States); Wang, Yuxin [Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439 (United States); Arp, Uwe [National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8410 (United States); Lucatorto, Thomas B. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8410 (United States); Ravel, Bruce D. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8410 (United States)] (and others)

    2000-05-01

    An integrated circuit interconnect was subject to accelerated-life test conditions to induce an electromigration void. The silicon substrate was removed, leaving only the interconnect test structure encased in silica. We imaged the sample with 1750 eV photons using the 2-ID-B scanning transmission x-ray microscope at the Advanced Photon Source, a third-generation synchrotron facility. Fourteen views through the sample were obtained over a 170 degree sign range of angles (with a 40 degree sign gap) about a single rotation axis. Two sampled regions were selected for three-dimensional reconstruction: one of the ragged end of a wire depleted by the void, the other of the adjacent interlevel connection (or ''via''). We applied two reconstruction techniques: the simultaneous iterative reconstruction technique and a Bayesian reconstruction technique, the generalized Gaussian Markov random field method. The stated uncertainties are total, with one standard deviation, which resolved the sample to 200{+-}70 and 140{+-}30 nm, respectively. The tungsten via is distinguished from the aluminum wire by higher absorption. Within the void, the aluminum is entirely depleted from under the tungsten via. The reconstructed data show the applicability of this technique to three-dimensional imaging of buried defects in submicrometer structures relevant to the microelectronics industry. (c) 2000 American Institute of Physics.

  16. 38 CFR 3.207 - Void or annulled marriage.

    Science.gov (United States)

    2010-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2010-07-01 2010-07-01 false Void or annulled marriage... Void or annulled marriage. Proof that a marriage was void or has been annulled should consist of: (a... marriage void, together with such other evidence as may be required for a determination. (b) Annulled....

  17. Galaxy and Mass Assembly (GAMA): Fine filaments of galaxies detected within voids

    CERN Document Server

    Alpaslan, Mehmet; Obreschkow, Danail; Penny, Samantha; Driver, Simon; Norberg, Peder; Brough, Sarah; Brown, Michael; Cluver, Michelle; Holwerda, Benne; Hopkins, Andrew M; van Kampen, Eelco; Kelvin, Lee S; Lara-Lopez, Maritza A; Liske, Jochen; Loveday, Jon; Mahajan, Smriti; Pimbblet, Kevin

    2014-01-01

    Based on data from the Galaxy and Mass Assembly (GAMA) survey, we report on the discovery of structures that we refer to as `tendrils' of galaxies: coherent, thin chains of galaxies that are rooted in filaments and terminate in neighbouring filaments or voids. On average, tendrils contain 6 galaxies and span 10 $h^{-1}$ Mpc. We use the so-called line correlation function to prove that tendrils represent real structures rather than accidental alignments. We show that voids found in the SDSS-DR7 survey that overlap with GAMA regions contain a large number of galaxies, primarily belonging to tendrils. This implies that void sizes are strongly dependent on the number density and sensitivity limits of a survey. We caution that galaxies in low density regions, that may be defined as `void galaxies,' will have local galaxy number densities that depend on such observational limits and are likely higher than can be directly measured.

  18. Ab-initio calculations of electronic structure and optical properties of TiAl alloy

    Science.gov (United States)

    Hussain, Altaf; Sikandar Hayat, Sardar; Choudhry, M. A.

    2011-05-01

    The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.

  19. Calculation of the Gluon Distribution Function Using Alternative Method for the Proton Structure Function

    Institute of Scientific and Technical Information of China (English)

    N.Ghahramany; G.R.Boroun

    2003-01-01

    A calculation of the proton structure function F2(x,Q2) is reported with an approximation method that relates the reduced cross section derivative and the F2(x, Q2) scaling violation at low x by using quadratic form for the structure function. This quadratic form approximation method can be used to determine the structure function F2 (x, Q2) from the HERA reduced cross section data taken at low x. This new approach can determine the structure functions F2(x,Q2) with reasonable precision even for low x values which have not been investigated. We observe that the Q2 dependence is quadratic over the full kinematic covered range. To test the validity of our new determined structure functions, we find the gluon distribution function in the leading order approximation with our new calculation for the structure functions and compare them with the QCD parton distribution functions.

  20. Monte Carlo calculations of the magnetoresistance in magnetic multilayer structures with giant magnetoresistance effects

    Science.gov (United States)

    Prudnikov, V. V.; Prudnikov, P. V.; Romanovskiy, D. E.

    2016-06-01

    A Monte Carlo study of trilayer and spin-valve magnetic structures with giant magnetoresistance effects is carried out. The anisotropic Heisenberg model is used for description of magnetic properties of ultrathin ferromagnetic films forming these structures. The temperature and magnetic field dependences of magnetic characteristics are considered for ferromagnetic and antiferromagnetic configurations of these multilayer structures. The methodology for determination of the magnetoresistance by the Monte Carlo method is introduced; this permits us to calculate the magnetoresistance of multilayer structures for different thicknesses of the ferromagnetic films. The calculated temperature dependence of the magnetoresistance agrees very well with the experimental results measured for the Fe(0 0 1)-Cr(0 0 1) multilayer structure and CFAS-Ag-CFAS-IrMn spin-valve structure based on the half-metallic Heusler alloy Co2FeAl0.5Si0.5.

  1. Calculation of the Gluon Distribution Function Using Alternative Method for the Proton Structure Function

    Institute of Scientific and Technical Information of China (English)

    N. Ghahramany; G.R. Boroun

    2003-01-01

    A calculation of the proton structure function F2(x,Q2) is reported with an approximation method that relates the reduced cross section derivative and the F2(x, Q2) scaling violation at low x by using quadratic form for the structure function. This quadratic form approximation method can be used to determine the structure function F2 (x, Q2)from the HERA reduced cross section data taken at low x. This new approach can determine the structure functions F2(x,Q2) with reasonable precision even for low x values which have not been investigated. We observe that the Q2 dependence is quadratic over the full kinematic covered range. To test the validity of our new determined structure functions, wefind the gluon distribution function in the leading order approximation with our new calculation for the structure functions and compare them with the QCD parton distribution functions.

  2. Interfacial area, velocity and void fraction in two-phase slug flow

    Energy Technology Data Exchange (ETDEWEB)

    Kojasoy, G. [Univ. of Wisconsin, Milwaukee, WI (United States); Riznic, J.R. [Atomic Energy Control Board, Ottawa (Canada)

    1997-12-31

    The internal flow structure of air-water plug/slug flow in a 50.3 mm dia transparent pipeline has been experimentally investigated by using a four-sensor resistivity probe. Liquid and gas volumetric superficial velocities ranged from 0.55 to 2.20 m/s and 0.27 to 2.20 m/s, respectively, and area-averaged void fractions ranged from about 10 to 70%. The local distributions of void fractions, interfacial area concentration and interface velocity were measured. Contributions from small spherical bubbles and large elongated slug bubbles toward the total void fraction and interfacial area concentration were differentiated. It was observed that the small bubble void contribution to the overall void fraction was small indicating that the large slug bubble void fraction was a dominant factor in determining the total void fraction. However, the small bubble interfacial area contribution was significant in the lower and upper portions of the pipe cross sections.

  3. Temperature Histories of Structural Steel Laser and Hybrid Laser-GMA Welds Calculated Using Multiple Constraints

    Science.gov (United States)

    2015-12-10

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--15-9665 Temperature Histories of Structural Steel Laser and Hybrid Laser-GMA Welds...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Temperature Histories of Structural Steel Laser and Hybrid Laser-GMA Welds Calculated Using Multiple...202) 767-2601 Inverse thermal analyses of structural steel deep-penetration welds are presented. These analyses employ a methodology that is in terms of

  4. Exact calculation of loop formation probability identifies folding motifs in RNA secondary structures.

    Science.gov (United States)

    Sloma, Michael F; Mathews, David H

    2016-12-01

    RNA secondary structure prediction is widely used to analyze RNA sequences. In an RNA partition function calculation, free energy nearest neighbor parameters are used in a dynamic programming algorithm to estimate statistical properties of the secondary structure ensemble. Previously, partition functions have largely been used to estimate the probability that a given pair of nucleotides form a base pair, the conditional stacking probability, the accessibility to binding of a continuous stretch of nucleotides, or a representative sample of RNA structures. Here it is demonstrated that an RNA partition function can also be used to calculate the exact probability of formation of hairpin loops, internal loops, bulge loops, or multibranch loops at a given position. This calculation can also be used to estimate the probability of formation of specific helices. Benchmarking on a set of RNA sequences with known secondary structures indicated that loops that were calculated to be more probable were more likely to be present in the known structure than less probable loops. Furthermore, highly probable loops are more likely to be in the known structure than the set of loops predicted in the lowest free energy structures. © 2016 Sloma and Mathews; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

  5. Multiple void interaction of pipeline steel in triaxial stress fields

    Institute of Scientific and Technical Information of China (English)

    Bao-wen QIU; Ze-xi YUAN; Gui-feng ZHOU

    2008-01-01

    Three-dimensional unit cell models were developed to study the damage induced by void growth in ductile materials. Special emphasis is given to the influence of the void shape and random spatial void arrangements. The periodical void arrays of body cen-tered cubic are investigated by analyzing representative unit cells. The isotropic behavior of the matrix material is modeled using v. Mises plasticity. The cell models are analyzed by the large strain finite element method under monotonic loading while keeping the constant stress triaxiality. Results showed that when void density increased, effects of void aspects on void growth gradu-ally diminished.

  6. Ultrasonic Techniques for Air Void Size Distribution and Property Evaluation in Both Early-Age and Hardened Concrete Samples

    Directory of Open Access Journals (Sweden)

    Shuaicheng Guo

    2017-03-01

    Full Text Available Entrained air voids can improve the freeze-thaw durability of concrete, and also affect its mechanical and transport properties. Therefore, it is important to measure the air void structure and understand its influence on concrete performance for quality control. This paper aims to measure air void structure evolution at both early-age and hardened stages with the ultrasonic technique, and evaluates its influence on concrete properties. Three samples with different air entrainment agent content were specially prepared. The air void structure was determined with optimized inverse analysis by achieving the minimum error between experimental and theoretical attenuation. The early-age sample measurement showed that the air void content with the whole size range slightly decreases with curing time. The air void size distribution of hardened samples (at Day 28 was compared with American Society for Testing and Materials (ASTM C457 test results. The air void size distribution with different amount of air entrainment agent was also favorably compared. In addition, the transport property, compressive strength, and dynamic modulus of concrete samples were also evaluated. The concrete transport decreased with the curing age, which is in accordance with the air void shrinkage. The correlation between the early-age strength development and hardened dynamic modulus with the ultrasonic parameters was also evaluated. The existence of clustered air voids in the Interfacial Transition Zone (ITZ area was found to cause severe compressive strength loss. The results indicated that this developed ultrasonic technique has potential in air void size distribution measurement, and demonstrated the influence of air void structure evolution on concrete properties during both early-age and hardened stages.

  7. Effect of void cluster on ductile failure evolution

    DEFF Research Database (Denmark)

    Tvergaard, Viggo

    2016-01-01

    The behavior of a non-uniform void distribution in a ductile material is investigated by using a cell model analysis to study a material with a periodic pattern of void clusters. The special clusters considered consist of a number of uniformly spaced voids located along a plane perpendicular...... to the maximum principal tensile stress. A plane strain approximation is used, where the voids are parallel cylindrical holes. Clusters with different numbers of voids are compared with the growth of a single void, such that the total initial volume of the voids, and thus also the void volume fractions...... understanding, different transverse stresses on the unit cell are considered to see the influence of different levels of stress triaxiality. Also considered are different initial ratios of the void spacing to the void radius inside the clusters. And results are shown for different levels of strain hardening...

  8. Universal void density profiles from simulation and SDSS

    CERN Document Server

    Nadathur, S; Diego, J M; Iliev, I T; Gottlöber, S; Watson, W A; Yepes, G

    2014-01-01

    We discuss the universality and self-similarity of void density profiles, for voids in realistic mock luminous red galaxy (LRG) catalogues from the Jubilee simulation, as well as in void catalogues constructed from the SDSS LRG and Main Galaxy samples. Voids are identified using a modified version of the ZOBOV watershed transform algorithm, with additional selection cuts. We find that voids in simulation are self-similar, meaning that their average rescaled profile does not depend on the void size, or -- within the range of the simulated catalogue -- on the redshift. Comparison of the profiles obtained from simulated and real voids shows an excellent match. The profiles of real voids also show a universal behaviour over a wide range of galaxy luminosities, number densities and redshifts. This points to a fundamental property of the voids found by the watershed algorithm, which can be exploited in future studies of voids.

  9. Universal void density profiles from simulation and SDSS

    Science.gov (United States)

    Nadathur, S.; Hotchkiss, S.; Diego, J. M.; Iliev, I. T.; Gottlöber, S.; Watson, W. A.; Yepes, G.

    2016-10-01

    We discuss the universality and self-similarity of void density profiles, for voids in realistic mock luminous red galaxy (LRG) catalogues from the Jubilee simulation, as well as in void catalogues constructed from the SDSS LRG and Main Galaxy samples. Voids are identified using a modified version of the ZOBOV watershed transform algorithm, with additional selection cuts. We find that voids in simulation are self-similar, meaning that their average rescaled profile does not depend on the void size, or - within the range of the simulated catalogue - on the redshift. Comparison of the profiles obtained from simulated and real voids shows an excellent match. The profiles of real voids also show a universal behaviour over a wide range of galaxy luminosities, number densities and redshifts. This points to a fundamental property of the voids found by the watershed algorithm, which can be exploited in future studies of voids.

  10. Electronic Structure Calculations for Heavy Elements: Radon (Z=86) and Francium (Z=87)

    Science.gov (United States)

    Koufos, Alexander; Papaconstantopoulos, Dimitrios

    2010-03-01

    Electronic structure calculations allow scientists to predict the properties of solids without the use of physical material. Although the ability to manipulate matter has improved dramatically within the past couple decades, some matter is still hard to study. Modern computers not only let us study this matter, but allow us to do it more quickly and just as accurately. The electronic structure of two rare and mostly unstudied elements, Radon (Z=86) and Francium (Z=87), has been calculated. The augmented plane wave (APW) method with local density approximation (LDA) functional as well as the linearized augmented plane wave (LAPW) method with both LDA and generalized gradient approximation (GGA) functionals were used to perform the calculations. Francium total energy calculations gave the fcc structure slightly below the bcc structure with a minimal energy difference of δE=0.33mRy. The difference found is consistent with other alkali metal total energy calculations which do not verify the bcc structure to be the ground state. Radon was predicted to be an insulator with a gap of 0.931 Ry similar to the other noble gases.

  11. Structural stabilities, elastic and electronic properties of chromium tetraboride from first-principles calculations

    Science.gov (United States)

    Xu, C.; Li, Q.; Liu, C. M.; Duan, M. Y.; Wang, H. K.

    2016-05-01

    First-principles calculations are employed to investigate the structural and elastic properties, formation enthalpies and chemical bonding features as well as hardness values of chromium tetraboride (CrB4) with different structures. The lattice parameters, Poisson’s ratio and B/G ratio are also derived. Our calculations indicate that the orthorhombic structure with Pnnm symmetry is the most energetically stable one for CrB4. Except for WB4P63/mmc structure with imaginary frequencies, another six new structures are investigated through the full phonon dispersion calculations. Their mechanical and thermodynamic stabilities are also studied by calculating the elastic constants and formation enthalpies. Our calculations show that the thermodynamic stabilities of all these CrB4 phases can be enhanced under high pressure. The large shear moduli, Young’s moduli and hardness values indicate that these CrB4 phases are potential hard materials. Analyses of the densities of states (DOSs) and electron localization functions (ELFs) provide further understandings of the chemical and physical properties of these CrB4 phases. It is observed that the large occupations and high strengths of the B-B covalent bonds are important for the stabilities, incompressibility and hardnesses of these CrB4 phases.

  12. Novel thick-foam ferroelectret with engineered voids for energy harvesting applications

    Science.gov (United States)

    Luo, Z.; Shi, J.; Beeby, S. P.

    2016-11-01

    This work reports a novel thick-foam ferroelectret which is designed and engineered for energy harvesting applications. We fabricated this ferroelectret foam by mixing a chemical blowing agent with a polymer solution, then used heat treatment to activate the agent and create voids in the polymer foam. The dimensions of the foam, the density and size of voids can be well controlled in the fabrication process. Therefore, this ferroelectret can be engineered into optimized structure for energy harvesting applications.

  13. Post-void residual urine under 150 ml does not exclude voiding dysfunction in women

    DEFF Research Database (Denmark)

    Khayyami, Yasmine; Klarskov, Niels; Lose, Gunnar

    2016-01-01

    INTRODUCTION AND HYPOTHESIS: It has been claimed that post-void residual urine (PVR) below 150 ml rules out voiding dysfunction in women with stress urinary incontinence (SUI) and provides license to perform sling surgery. The cut-off of 150 ml seems arbitrary, not evidence-based, and so we sough...

  14. First-principles calculations atomic structure and elastic properties of Ti-Nb alloys

    CERN Document Server

    Timoshevskii, A N; Ivasishin, O M

    2011-01-01

    Elastic properties of Ti based \\beta-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary \\beta-alloy Ti-Nb was discovered. It is shown that peculiarities visible at 15-18% concentrations can be related to the different Nb atoms distribution. Detailed comparison of the calculation results with the measurement results was done. Young modulus for the set of the ordered structures with different Nb atoms location, which simulate triple \\beta-alloys Ti-29.7%Zr-18.5%Nb and Ti-51.8%Zr-18.5%Nb have been calculated. The results of these calculations allowed us to suggest the concentration region for single-phase ternary \\beta-phase alloys possessing low values of Young's modulus.

  15. Band Structure Calculation of Si and Ge by Non-Local Empirical Pseudo-Potential Technique

    Institute of Scientific and Technical Information of China (English)

    CHEN Yong; RAVAIOLI Umberto

    2005-01-01

    In this paper, the princ iple of spatial nonlocal empirical pseudopotential and its detailed calculation procedure is presented. Consequently, this technique is employed to calculate the band structuresof Silicon and Germaniun. By comparing the results with photoemission experimental data, the validity and accuracy of this calculation are fully conformed for valence or conductance band,respectively. Thus it can be concluded that the spin-orbit Hamiltonian will only affect the energy band gap and another conductance or valence band structure. Therefore, this nonlocal approach without spin-orbit part is adequate for the device simulation of only one carrier transport such as metal oxide semiconductor field effect transistors (MOSFET)'s, and it can significantly reduce the complication of band structure calculation.

  16. A Visual Basic program for analyzing oedometer test results and evaluating intergranular void ratio

    Science.gov (United States)

    Monkul, M. Murat; Önal, Okan

    2006-06-01

    A visual basic program (POCI) is proposed and explained in order to analyze oedometer test results. Oedometer test results have vital importance from geotechnical point of view, since settlement requirements usually control the design of foundations. The software POCI is developed in order perform the necessary calculations for convential oedometer test. The change of global void ratio and stress-strain characteristics can be observed both numerically and graphically. It enables the users to calculate some parameters such as coefficient of consolidation, compression index, recompression index, and preconsolidation pressure depending on the type and stress history of the soil. Moreover, it adopts the concept of intergranular void ratio which may be important especially in the compression behavior of sandy soils. POCI shows the variation of intergranular void ratio and also enables the users to calculate granular compression index.

  17. Advances in Atomic Structure Calculations%原子结构计算的进展

    Institute of Scientific and Technical Information of China (English)

    Charlotte Froese Fischer

    2007-01-01

    Correlation and relativistic effects are both needed for accurate atomic structure calculations of energy levels and their atomic properties. For transition probabilities of radiative transitions between low-lying levels of an atom or ion, accurate wave functions for the outer region of are required. For lighter atoms, relativistic effects can be included through the Breit-Pauli approximation. This paper outlines the advances in the treatment of correlation and describes the current state of Breit-Pauli calculations for complex systems.

  18. First-principles calculations of structural stability and mechanical properties of tungsten carbide under high pressure

    Science.gov (United States)

    Li, Xinting; Zhang, Xinyu; Qin, Jiaqian; Zhang, Suhong; Ning, Jinliang; Jing, Ran; Ma, Mingzhen; Liu, Riping

    2014-11-01

    The structural stability and mechanical properties of WC in WC-, MoC- and NaCl-type structures under high pressure are investigated systematically by first-principles calculations. The calculated equilibrium lattice constants at zero pressure agree well with available experimental and theoretical results. The formation enthalpy indicates that the most stable WC is in WC-type, then MoC-type finally NaCl-type. By the elastic stability criteria, it is predicted that the three structures are all mechanically stable. The elastic constants Cij, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν of the three structures are studied in the pressure range from 0 to 100 GPa. Furthermore, by analyzing the B/G ratio, the brittle/ductile behavior under high pressure is assessed. Moreover, the elastic anisotropy of the three structures up to 100 GPa is also discussed in detail.

  19. Calculation of response of Chinese hamster cells to ions based on track structure theory

    Institute of Scientific and Technical Information of China (English)

    LiuXiao-Wei; ZhangChun-Xiang

    1997-01-01

    Considering biological cells as single target two-hit detectors,an analytic formula to calculate the response of cells to ions is developed based on track structure theory.In the calculation,the splitting deposition energy between ion kill mode and γ kill mode is not used.The results of calculation are in agreement with the experimental data for response of Chinese hamster cells,whose response to γ rays can be described by the response function of single target two hit detector to ions.

  20. Structure of alcohol cluster ions in the gas phase, according to spectrometry and ab initio calculations

    Science.gov (United States)

    Krisilov, A. V.; Lantsuzskaya, E. V.; Levina, A. M.

    2017-01-01

    Reduced ion mobility and scattering cross sections are calculated from experimentally obtained spectra of the ion mobility of linear aliphatic alcohols with carbon atom numbers from 2 to 9. A linear increase in the scattering cross sections as the molecular weight grows is found. According to the results from experiments and quantum chemical calculations, alcohol cluster ions do not form a compact structure. Neither are dipole moments compensated for during dimerization, in contrast to the aldehydes and ketones described earlier. It was concluded from ab initio calculations that charge delocalization in monomeric and dimeric ions of alcohols increases the dipole moment many times over.

  1. A New Void Fraction Measurement Method for Gas-Liquid Two-Phase Flow in Small Channels.

    Science.gov (United States)

    Li, Huajun; Ji, Haifeng; Huang, Zhiyao; Wang, Baoliang; Li, Haiqing; Wu, Guohua

    2016-01-27

    Based on a laser diode, a 12 × 6 photodiode array sensor, and machine learning techniques, a new void fraction measurement method for gas-liquid two-phase flow in small channels is proposed. To overcome the influence of flow pattern on the void fraction measurement, the flow pattern of the two-phase flow is firstly identified by Fisher Discriminant Analysis (FDA). Then, according to the identification result, a relevant void fraction measurement model which is developed by Support Vector Machine (SVM) is selected to implement the void fraction measurement. A void fraction measurement system for the two-phase flow is developed and experiments are carried out in four different small channels. Four typical flow patterns (including bubble flow, slug flow, stratified flow and annular flow) are investigated. The experimental results show that the development of the measurement system is successful. The proposed void fraction measurement method is effective and the void fraction measurement accuracy is satisfactory. Compared with the conventional laser measurement systems using standard laser sources, the developed measurement system has the advantages of low cost and simple structure. Compared with the conventional void fraction measurement methods, the proposed method overcomes the influence of flow pattern on the void fraction measurement. This work also provides a good example of using low-cost laser diode as a competent replacement of the expensive standard laser source and hence implementing the parameter measurement of gas-liquid two-phase flow. The research results can be a useful reference for other researchers' works.

  2. Multipole analysis of redshift-space distortions around cosmic voids

    Science.gov (United States)

    Hamaus, Nico; Cousinou, Marie-Claude; Pisani, Alice; Aubert, Marie; Escoffier, Stéphanie; Weller, Jochen

    2017-07-01

    We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h-1Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β(bar z=0.32)=0.599+0.134-0.124 and β(bar z=0.54)=0.457+0.056-0.054, with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at bar z=0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15

  3. Dwarf Galaxies in Voids: Dark Matter Halos and Gas Cooling

    Directory of Open Access Journals (Sweden)

    Matthias Hoeft

    2010-01-01

    Full Text Available Galaxy surveys have shown that luminous galaxies are mainly distributed in large filaments and galaxy clusters. The remaining large volumes are virtually devoid of luminous galaxies. This is in concordance with the formation of the large-scale structure in the universe as derived from cosmological simulations. However, the numerical results indicate that cosmological voids are abundantly populated with dark matter haloes which may in principle host dwarf galaxies. Observational efforts have in contrast revealed that voids are apparently devoid of dwarf galaxies. We investigate the formation of dwarf galaxies in voids by hydrodynamical cosmological simulations. Due to the cosmic ultraviolet background radiation low-mass haloes show generally a reduced baryon fraction. We determine the characteristic mass below which dwarf galaxies are baryon deficient. We show that the circular velocity below which the accretion of baryons is suppressed is approximately 40 kms−1. The suppressed baryon accretion is caused by the photo-heating due to the UV background. We set up a spherical halo model and show that the effective equation of the state of the gas in the periphery of dwarf galaxies determines the characteristic mass. This implies that any process which heats the gas around dwarf galaxies increases the characteristic mass and thus reduces the number of observable dwarf galaxies.

  4. Void coalescence within periodic clusters of particles

    Science.gov (United States)

    Thomson, C. I. A.; Worswick, M. J.; Pilkey, A. K.; Lloyd, D. J.

    2003-01-01

    The effect of particle clustering on void damage rates in a ductile material under triaxial loading conditions is examined using three-dimensional finite element analysis. An infinite material containing a regular distribution of clustered particles is modelled using a unit cell approach. Three discrete particles are introduced into each unit cell while a secondary population of small particles within the surrounding matrix is represented using the Gurson-Tvergaard-Needleman (GTN) constitutive equations. Deformation strain states characteristic of sheet metal forming are considered; that is, deep drawing, plane strain and biaxial stretching. Uniaxial tensile stress states with varying levels of superimposed hydrostatic tension are also examined. The orientation of a particle cluster with respect to the direction of major principal loading is shown to significantly influence failure strains. Coalescence of voids within a first-order particle cluster (consisting of three particles) is a stable event while collapse of inter-cluster ligaments leads to imminent material collapse through void-sheeting.

  5. Effectiveness of tolterodine in nonneurogenic voiding dysfunction.

    Science.gov (United States)

    Babu, Ramesh

    2006-11-01

    The efficacy of tolterodine was analysed in children with non-neurogenic voiding dysfunction, using dysfunctional voiding symptom score (DVSS). Of 44 patients (mean age 9.3 yrs; M:F = 25:19), 36 received long acting tolterodine tartrate at a dose of 2mg OD and 8 at a dose of 4mg OD. The mean (SD) DVSS before and after the treatment was 17.1 (2.8) and 12.0 (2.4). There was a significant improvement in the mean DVSS score at the end of the treatment (Students t test P tolterodine is effective in children with voiding dysfunction. The single daily dose has good compliance and minimal side effect profile.

  6. Project W-320, 241-C-106 sluicing civil/structural calculations, Volume 7

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, J.W.

    1998-07-24

    The structural skid supporting the Process Building and equipment is designed based on the criteria, codes and standards, referenced in the calculation. The final members and the associated elements satisfy the design requirements of the structure. Revision 1 incorporates vendor data for the weight of the individual equipment components. The updated information does not affect the original conclusion of the calculation, since the overall effect is a reduction in the total weight of the equipment and a nominal relocation of the center of gravity for the skid assembly.

  7. Malposition of catheters during voiding cystourethrography

    Energy Technology Data Exchange (ETDEWEB)

    Rathaus, V.; Konen, O.; Shapiro, M. [Dept. of Diagnostic Imaging Sapir Medical Center, Kfar-Saba and Sackler Medical School, Tel Aviv University (Israel); Grunebaum, M. [Veteran Pediatric Radiologist, Kfar Saba (Israel)

    2001-04-01

    The aim of this study was to report catheter malposition during voiding cystourethrography. Eight hundred forty-three voiding cystourethrography (265 males and 578 females, aged 1 week to 12 years, mean age 2 years) were performed during a period of 4 years. The conventional standard procedure was applied. In 3 cases with passed history of urinary tract infection the catheter entered directly into the ureter. In all these cases the uretero-vesical reflux was present on the same side where the catheter entered. It appears that insertion of a catheter into the ureter is possible only in the presence of an anomaly or pathology at the vesicoureteric junction. (orig.)

  8. Plasticity size effects in voided crystals

    DEFF Research Database (Denmark)

    Hussein, M. I.; Borg, Ulrik; Niordson, Christian Frithiof;

    The shear and equi-biaxial straining responses of periodic voided single crystals are analysed using discrete dislocation plasticity and a continuum strain gradient crystal plasticity theory. In the discrete dislocation formulation the dislocations are all of edge character and are modelled as line...... predictions of the two formulations for all crystal types and void volume fractions considered when the material length scale in the non-local plasticity model chosen to be $0.325\\mu m$ (around ten times the slip plane spacing in the discrete dislocation models)....

  9. Structure problems in the analog computation; Problemes de structure dans le calcul analogique

    Energy Technology Data Exchange (ETDEWEB)

    Braffort, P.L. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1957-07-01

    The recent mathematical development showed the importance of elementary structures (algebraic, topological, etc.) in abeyance under the great domains of classical analysis. Such structures in analog computation are put in evidence and possible development of applied mathematics are discussed. It also studied the topological structures of the standard representation of analog schemes such as additional triangles, integrators, phase inverters and functions generators. The analog method gives only the function of the variable: time, as results of its computations. But the course of computation, for systems including reactive circuits, introduces order structures which are called 'chronological'. Finally, it showed that the approximation methods of ordinary numerical and digital computation present the same structure as these analog computation. The structure analysis permits fruitful comparisons between the several domains of applied mathematics and suggests new important domains of application for analog method. (M.P.)

  10. Two-phase flow assessment and void fraction measurement of a pilot natural circulation loop using capacitance probe

    Energy Technology Data Exchange (ETDEWEB)

    Rocha, Marcelo S.; Cabral, Eduardo L.L., E-mail: msrocha@ipen.br, E-mail: elcabral@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2011-07-01

    This article focuses the project, construction and tests of a capacitance probe for void fraction measurement and two-phase flow assessment in a natural circulation loop. Two-phase flow patterns and the associated variables are very important in natural circulation circuits and it is used in the new generation of nuclear reactors for residual heat removal during shut-off and emergency events. The capacitance probe was calibrated to measure the instantaneous bulk void fraction in a vertical tube section of a natural circulation loop. Instantaneous signals generated by the capacitance probe allow the determination of the local bulk void fraction. The probe design is presented and discussed and void fraction data obtained by the probe are compared with theoretical void fraction calculated by analytical models from literature. (author)

  11. First-principles calculations of structure and high pressure phase transition in gallium nitride

    Institute of Scientific and Technical Information of China (English)

    Tan Li-Na; Hu Cui-E; Yu Bai-Ru; Chen Xiang-Rong

    2007-01-01

    The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA)correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume V/Vo on pressure P is also successfully obtained.

  12. Monte Carlo simulation of multilayer magnetic structures and calculation of the magnetoresistance coefficient

    Science.gov (United States)

    Prudnikov, V. V.; Prudnikov, P. V.; Romanovskii, D. E.

    2015-11-01

    The Monte Carlo study of three-layer and spin-valve magnetic structures with giant magnetoresistance effects has been performed with the application of the Heisenberg anisotropic model to the description of the magnetic properties of thin ferromagnetic films. The dependences of the magnetic characteristics on the temperature and external magnetic field have been obtained for the ferromagnetic and antiferromagnetic configurations of these structures. A Monte Carlo method for determining the magnetoresistance coefficient has been developed. The magnetoresistance coefficient has been calculated for three-layer and spin-valve magnetic structures at various thicknesses of ferromagnetic films. It has been shown that the calculated temperature dependence of the magnetoresistance coefficient is in good agreement with experimental data obtained for the Fe(001)/Cr(001) multilayer structure and the CFAS/Ag/CFAS/IrMn spin valve based on the Co2FeAl0.5Si0.5 (CFAS) Heusler alloy.

  13. Ab initio calculation of structure and thermodynamic properties of Zintl aluminide SrAl{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Zhi-Jian [Chongqing Key Laboratory of Micro/Nano Materials Engineering and Technology, Chongqing (China); Chongqing Univ. of Arts and Sciences (China). School of Electrical and Electronic Engineering; China Academy of Engineering Physics (CAEP), Mianyang, Sichuan (China). National Key Lab. of Shock Wave and Detonation Physics; Jia, Li-Jun [Chongqing Univ. of Arts and Sciences Library (China); Xia, Ji-Hong; Tang, Ke; Li, Zhao-Hong [Chongqing Univ. of Arts and Sciences (China). School of Electrical and Electronic Engineering; Sun, Xiao-Wei [Lanzhou Jiaotong Univ. (China). School of Mathematics and Physics; Chen, Qi-Feng [China Academy of Engineering Physics (CAEP), Mianyang, Sichuan (China). National Key Lab. of Shock Wave and Detonation Physics

    2015-07-01

    The structural and thermodynamic properties of the orthorhombic and cubic structure SrAl{sub 2} at pressure and temperature are investigated by using the ab initio plane-wave pseudopotential density functional theory method within the generalised gradient approximation (GGA). The calculated lattice parameters are in agreement with the available experimental data and other theoretical results. The phase transition predicted takes place at 0.5 GPa from the orthorhombic to the cubic structure at zero temperature. The thermodynamic properties of the zinc-blende structure SrAl{sub 2} are calculated by the quasi-harmonic Debye model. The pressure-volume relationship and the variations in the thermal expansion a are obtained systematically in the pressure and temperature ranges of 0-5 GPa and 0-500 K, respectively.

  14. Raman spectra and ab initio calculation of a structure of aqueous solutions of methanol

    Science.gov (United States)

    Hushvaktov, H. A.; Tukhvatullin, F. H.; Jumabaev, A.; Tashkenbaev, U. N.; Absanov, A. A.; Hudoyberdiev, B. G.; Kuyliev, B.

    2017-03-01

    Small amount of low molecular weight alcohols leads to appearance of some special properties of alcohol-water solutions. In the literature it is associated with structural changes in solution with changing concentration. However, the problem special properties and structure of solutions at low concentration of alcohol is not very clear. Accordingly, we carried out quantum-chemical calculations and experimental studies of aqueous solutions of methyl alcohol. The calculations performed for ten molecular alcohol-water mixtures showed that with a low concentration of methyl alcohol in water the solubility of alcohol is poor: the alcohol molecules are displaced from the water structure and should form a particular structure. Thus, with low concentration of alcohol in the aqueous solution there are two types of structures: the structure of water and the structure of alcohol that should lead to the presence of specific properties. At high concentration of alcohol the structure of water is destroyed and there is just the structure made of alcohol-water aggregates. This interpretation is consistent with the experimental data of Raman spectroscopy. The band of Csbnd O vibrations of alcohol is detected to be of complex character just in the region of the presence of specific properties. Formation of intermolecular H-bonds also complicates the Raman spectra of Osbnd H or O-D vibrations of pure alcohol: a non-coincidence of peak frequencies, a shift of the band towards low-frequency region, a strong broadening of the band.

  15. Dislocation creation and void nucleation in FCC ductile metals under tensile loading: a general microscopic picture.

    Science.gov (United States)

    Pang, Wei-Wei; Zhang, Ping; Zhang, Guang-Cai; Xu, Ai-Guo; Zhao, Xian-Geng

    2014-11-10

    Numerous theoretical and experimental efforts have been paid to describe and understand the dislocation and void nucleation processes that are fundamental for dynamic fracture modeling of strained metals. To date an essential physical picture on the self-organized atomic collective motions during dislocation creation, as well as the essential mechanisms for the void nucleation obscured by the extreme diversity in structural configurations around the void nucleation core, is still severely lacking in literature. Here, we depict the origin of dislocation creation and void nucleation during uniaxial high strain rate tensile processes in face-centered-cubic (FCC) ductile metals. We find that the dislocations are created through three distinguished stages: (i) Flattened octahedral structures (FOSs) are randomly activated by thermal fluctuations; (ii) The double-layer defect clusters are formed by self-organized stacking of FOSs on the close-packed plane; (iii) The stacking faults are formed and the Shockley partial dislocations are created from the double-layer defect clusters. Whereas, the void nucleation is shown to follow a two-stage description. We demonstrate that our findings on the origin of dislocation creation and void nucleation are universal for a variety of FCC ductile metals with low stacking fault energies.

  16. Stability, structural, elastic and electronic properties of RuN polymorphs from first-principles calculations

    Science.gov (United States)

    Bannikov, V. V.; Shein, I. R.; Ivanovskii, A. L.

    2010-05-01

    First-principles FLAPW-GGA calculations for six possible polymorphs of ruthenium mononitride RuN indicate that the most stable structure is that of zinc blende rather than the rock salt structure recently reported for synthesized RuN samples. The elastic, electronic properties and the features of chemical bonds of zinc-blende RuN polymorph were investigated and discussed in detail.

  17. Notes on Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities

    OpenAIRE

    Hyun-Kyung Chung; Per Jönsson; Alexander Kramida

    2013-01-01

    Atomic structure and transition probabilities are fundamental physical data required in many fields of science and technology. Atomic physics codes are freely available to other community users to generate atomic data for their interest, but the quality of these data is rarely verified. This special issue addresses estimation of uncertainties in atomic structure and transition probability calculations, and discusses methods and strategies to assess and ensure the quality of theoretical atomic...

  18. Synthesis, structure, theoretical calculations and biological activity of sulfonate active ester new derivatives

    Science.gov (United States)

    Ghazzali, Mohamed; Khattab, Sherine A. N.; Elnakady, Yasser A.; Al-Mekhlafi, Fahd A.; Al-Farhan, Khalid; El-Faham, Ayman

    2013-08-01

    A series of naphthyl and tolyl sulfonate ester were synthesized and characterized by H NMR. X-ray single crystal diffraction experiments established the molecular structure of three new sulfonate esters derivatives, and spectral data agree with these in solution. The observed hydrogen bonding is discussed on the basis of crystal structural analyses and DFT/MP2 geometry optimization quantum calculations. Antimicrobial activities were screened for selected compounds against three human cancer cell lines and Mosquito Culex pipiens larvae.

  19. First principles calculations of interlayer exchange coupling in bcc Fe/Cu/Fe structures

    Energy Technology Data Exchange (ETDEWEB)

    Kowalewski, M.; Heninrich, B. [Simon Fraser Univ., Burnaby, British Columbia (Canada); Schulthess, T.C.; Butler, W.H. [Oak Ridge National Lab., TN (United States)

    1998-01-01

    The authors report on theoretical calculations of interlayer exchange coupling between two Fe layers separated by a modified Cu spacer. These calculations were motivated by experimental investigations of similar structures by the SFU group. The multilayer structures of interest have the general form: Fe/Cu(k)/Fe and Fe/Cu(m)/X(1)/Cu(n)/Fe where X indicates one AL (atomic layer) of foreign atoms X (Cr, Ag, or Fe) and k, m, n represent the number of atomic layers of Cu. The purpose of the experimental and theoretical work was to determine the effect of modifying the pure Cu spacer by replacing the central Cu atomic layer with the atomic layer of foreign atoms X. The first principles calculation were performed using the Layer Korringa-Kohn-Rostoker (LKKR) method. The theoretical thickness dependence of the exchange coupling between two semi-infinite Fe layers was calculated for pure Cu spacer thicknesses in the range of 0 < k < 16. The effect of the foreign atoms X on the exchange coupling was investigated using the structure with 9 AL Cu spacer as a reference sample. The calculated changes in the exchange coupling are in qualitative agreement with experiment.

  20. Geometrical models for the study of astrophysical systems with spheroidal symmetry imbedded in a standard cosmology: The case of cosmic voids

    CERN Document Server

    Boero, Ezequiel F

    2016-01-01

    We present a class of general prolate and oblate spheroidal spacetimes for the description of cosmic structures in the Universe. They are exact geometries which represent, in an appropriated way, the imbedding of spheroidal matter-energy distributions within a standard cosmological scenario, and therefore they allow for an improved description of a wider class of astrophysical systems from a more accurate point of view. These spacetimes can be used to describe overdensity or underdensity regions; in this work we consider the last case, that is, the description of cosmic voids. We introduce and study a model of void which is a generalization of a simpler one in spherical symmetry and we use it for the calculation of weak lensing optical scalars as a non-trivial and interesting application. In this particular example we show the rich observable features that can be found in such models.

  1. Void Reactivity Coefficient Analysis during Void Fraction Changes in Innovative BWR Assemblies

    Directory of Open Access Journals (Sweden)

    Andrius Slavickas

    2015-01-01

    Full Text Available The study of the void reactivity variation in innovative BWR fuel assemblies is presented in this paper. The innovative assemblies are loaded with high enrichment fresh UO2 and MOX fuels. UO2 fuel enrichment is increased above existing design limitations for LWR fuels (>5%. MOX fuel enrichment with fissile Pu content is established to achieve the same burnup level as that of high enrichment UO2 fuel. For the numerical analysis, the TRITON functional module of SCALE 6.1 code with the 238-group ENDF/B-VI cross section data library was applied. The investigation of the void reactivity feedback is performed in the entire 0–100% void fraction range. Higher values of void reactivity coefficient for assembly loaded with MOX fuel are found in comparison with values for assembly loaded with UO2 fuel. Moreover, coefficient values for MOX fuel are positive over 75% void fraction. The variation of the void reactivity coefficient is explained by the results of the decomposition analysis based on four-factor formula and neutron absorption reactions for main isotopes. Additionally, the impact of the moderation enhancement on the void reactivity coefficient was investigated for the innovative assembly with MOX fuel.

  2. Features of the Calculation Deployment Large Transformable Structures of Different Configurations

    Directory of Open Access Journals (Sweden)

    V. N. Zimin

    2014-01-01

    Full Text Available Despite the significant progress achieved in the design of space transformable structures to ensure a smooth and reliable deployment remains an important task. This type of construction can consist of dozens, hundreds or even thousands of interconnected elements. Deployment transformable space structures in orbit to test their performance in orbital conditions are associated with high material costs. Full deploy: experimental development process transformable structures involve a number of fundamental difficulties: It is impossible to eliminate the influence of gravity and resistance forces conditions. Thus, to calculate deploy of large transformable structures of various configurations is an important stage of their creation. Simulation provides an opportunity to analyze various schemes of deploy, to reveal their advantages and possible disadvantages. For numerical analysis of deploy of such structures is necessary to use modern software modeling of the dynamics of multi-component of mechanical systems such as EULER and Adams. Simulation of deployment space transformable structures was performed taking as example folding flat antenna contours diameter of 5 m and 20 m, foldable spatial calibration reflector diameter of 3 m, deployable antenna reflector truss-type aperture 3×6 m.The results of the calculations represent following characteristics: the time of adoption of the working position structures; form intermediate positions structures during deployment; dependence of opening angles and angular velocities of the design links on the time. The parameters of these calculations can be used as input in the development of structural elements providing deployment. They can also be used to prepare stands for experimental testing of disclosure designs in ground conditions. It should be noted that the theoretical models are the only way to analyze the deployment of such structures for possible emergency situations.

  3. Regularizing the molecular potential in electronic structure calculations. II. Many-body methods

    Energy Technology Data Exchange (ETDEWEB)

    Bischoff, Florian A., E-mail: florian.bischoff@hu-berlin.de [Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin (Germany)

    2014-11-14

    In Paper I of this series [F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys. 141, 184105 (2014)] a regularized molecular Hamilton operator for electronic structure calculations was derived and its properties in SCF calculations were studied. The regularization was achieved using a correlation factor that models the electron-nuclear cusp. In the present study we extend the regularization to correlated methods, in particular the exact solution of the two-electron problem, as well as second-order many body perturbation theory. The nuclear and electronic correlation factors lead to computations with a smaller memory footprint because the singularities are removed from the working equations, which allows coarser grid resolution while maintaining the precision. Numerical examples are given.

  4. Ab Initio Calculations for the BaTiO3 (001) Surface Structure

    Institute of Scientific and Technical Information of China (English)

    XUE Xu-Yan; WANG Chun-Lei; ZHONG Wei-Lie

    2004-01-01

    @@ The ab initio method within the local density approximation is applied to calculate cubic BaTiO3 (001) surface relaxation and rumpling for two different terminations (BaO and TiO2). Our calculations demonstrate that cubic perovskite BaTiO3 crystals possess surface polarization, accompanied by the presence of the relevant electric field.We analyse their electronic structures (band structure, density of states and the electronic density redistribution with emphasis on the covalency effects). The results are also compared with that of the previous ab initio calculations. Considerable increases of Ti-O chemical bond covalency nearby the surface have been observed.The band gap reduces especially for the TiO2 termination.

  5. LDA+ U calculation of structural and thermodynamic properties of Ce2O3

    Science.gov (United States)

    Zhu, Bo; Cheng, Yan; Niu, Zhen-Wei; Zhou, Meng; Gong, Min

    2014-08-01

    We investigated the structure and thermodynamic properties of the hexagonal Ce2O3 by using LDA+ U scheme in the frame of density functional theory (DFT), together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce2O3. When U = 6 eV the calculated volume (538 Bohr3) at 300 K agrees well with the experimental value (536 Bohr3). The calculated entropy curve becomes more and more close to the experimental curve with the increasing U value.

  6. Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes

    Directory of Open Access Journals (Sweden)

    Isabella Natali Sora

    2012-01-01

    Full Text Available Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5]helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s, provide a basis for designing azahelicene complexes with transition metal ions.

  7. Application of the Wave and Finite Element Method to Calculate Sound Transmission Through Cylindrical Structures

    Science.gov (United States)

    Kingan, Michael J.; Yang, Yi; Mace, Brian R.

    2016-09-01

    This paper concerns the prediction of sound transmission through a cylindrical structure. The problem considered is that of sound generated by a line source located exterior to a two-dimensional circular cylinder which produces sound waves which transmit through the cylinder to an internal medium. An analytical solution is presented for the case of sound transmission through a thin cylindrical shell, by modelling the shell response using the Flugge- Byrne-Lur'ye equations. This solution is then compared to calculations where the response of the cylinder is calculated using the Wave and Finite Element (WFE) method. The WFE method involves modelling a small segment of a structure using traditional finite element (FE) methods. The mass and stiffness matrices of the segment are then used to calculate the response of the structure to excitation by an acoustic field. The WFE approach for calculating sound transmission is validated by comparison with the analytic solution. Formulating analytic solutions for more complicated structures can be cumbersome whereas using a numerical technique, such as the WFE method, is relatively straightforward.

  8. Ab initio calculations on the structure of pyridine in its lowest triplet state

    NARCIS (Netherlands)

    Buma, W.J.; Groenen, E.J.J.; Schmidt, J.

    1990-01-01

    Recently we have experimentally shown that pyridine-d5, as a guest in a single crystal of benzene-d6, adopts a boatlike structure upon excitation into the lowest triplet state T0. Here MRDCI ab initio calculations are presented that reveal that the observed nonplanarity of the molecule is not caused

  9. Structures, phase transitions, and magnetic properties of C o3Si from first-principles calculations

    Science.gov (United States)

    Zhao, Xin; Yu, Shu; Wu, Shunqing; Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming

    2017-07-01

    C o3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [B. Balasubramanian et al., Appl. Phys. Lett. 108, 152406 (2016)], 10.1063/1.4945987, yet better understanding of this material should be promoted. Here we report a study on the crystal structures of C o3Si using an adaptive genetic algorithm and discuss its electronic and magnetic properties from first-principles calculations. Several competing phases of C o3Si have been revealed from our calculations. We show that the hexagonal C o3Si structure reported in experiments has lower energy in the nonmagnetic state than in the ferromagnetic state at zero temperature. The ferromagnetic state of the hexagonal structure is dynamically unstable with imaginary phonon modes and transforms into a new orthorhombic structure, which is confirmed by our structure searches to have the lowest energy for both C o3Si and C o3Ge . Magnetic properties of the experimental hexagonal structure and the lowest-energy structures obtained from our structure searches are investigated in detail.

  10. Structural determination and physical properties of 4d transitional metal diborides by first-principles calculations

    Science.gov (United States)

    Ying, Chun; Zhao, Erjun; Lin, Lin; Hou, Qingyu

    2014-10-01

    The structural determination, thermodynamic, mechanical, dynamic and electronic properties of 4d transitional metal diborides MB2 (M = Y-Ag) are systematically investigated by first-principles within the density functional theory (DFT). For each diboride, five structures are considered, i.e. AlB2-, ReB2-, OsB2-, MoB2- and WB2-type structures. The calculated lattice parameters are in good agreement with the previously theoretical and experimental studies. The formation enthalpy increases from YB2 to AgB2 in AlB2-type structure (similar to MoB2- and WB2-type). While the formation enthalpy decreases from YB2 to MoB2, reached minimum value to TcB2, and then increases gradually in ReB2-type structure (similar to OsB2-type), which is consistent with the results of the calculated density of states. The structural stability of these materials relates mainly on electronegative of metals, boron structure and bond characters. Among the considered structures, TcB2-ReB2 (TcB2-ReB2 represents TcB2 in ReB2-type structure, the same hereinafter) has the largest shear modulus (248 GPa), and is the hardest compound. The number of electrons transferred from metals to boron atoms and the calculated densities of states (DOS) indicate that each diboride is a complex mixture of metallic, ionic and covalent characteristics. Trends are discussed.

  11. Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA

    Energy Technology Data Exchange (ETDEWEB)

    Mareuil, Fabien [Institut Pasteur, Cellule d' Informatique pour la Biologie (France); Malliavin, Thérèse E.; Nilges, Michael; Bardiaux, Benjamin, E-mail: bardiaux@pasteur.fr [Institut Pasteur, Unité de Bioinformatique Structurale, CNRS UMR 3528 (France)

    2015-08-15

    In biological NMR, assignment of NOE cross-peaks and calculation of atomic conformations are critical steps in the determination of reliable high-resolution structures. ARIA is an automated approach that performs NOE assignment and structure calculation in a concomitant manner in an iterative procedure. The log-harmonic shape for distance restraint potential and the Bayesian weighting of distance restraints, recently introduced in ARIA, were shown to significantly improve the quality and the accuracy of determined structures. In this paper, we propose two modifications of the ARIA protocol: (1) the softening of the force field together with adapted hydrogen radii, which is meaningful in the context of the log-harmonic potential with Bayesian weighting, (2) a procedure that automatically adjusts the violation tolerance used in the selection of active restraints, based on the fitting of the structure to the input data sets. The new ARIA protocols were fine-tuned on a set of eight protein targets from the CASD–NMR initiative. As a result, the convergence problems previously observed for some targets was resolved and the obtained structures exhibited better quality. In addition, the new ARIA protocols were applied for the structure calculation of ten new CASD–NMR targets in a blind fashion, i.e. without knowing the actual solution. Even though optimisation of parameters and pre-filtering of unrefined NOE peak lists were necessary for half of the targets, ARIA consistently and reliably determined very precise and highly accurate structures for all cases. In the context of integrative structural biology, an increasing number of experimental methods are used that produce distance data for the determination of 3D structures of macromolecules, stressing the importance of methods that successfully make use of ambiguous and noisy distance data.

  12. Measurement of post-void residual urine

    NARCIS (Netherlands)

    Asimakopoulos, Anastasios D.; De Nunzio, Cosimo; Kocjancic, Ervin; Tubaro, Andrea; Rosier, Peter F.; Finazzi-Agrò, Enrico

    2016-01-01

    Aims To present the teaching module "Measurement of Post-void residual urine." Methods This module has been prepared by a Working Group of the ICS Urodynamics Committee. The methodology used included comprehensive literature review, consensus formation by the members of the Working Group, and review

  13. Void fraction instrument acceptance test procedure

    Energy Technology Data Exchange (ETDEWEB)

    Pearce, K.L.

    1994-09-15

    This acceptance test procedure (ATP) was written to test the void fraction instrument (VFI) and verify that the unit is ready for field service. The procedure verifies that the mechanical and electrical features (not specifically addressed in the software ATP) and software alarms are operating as designed.

  14. Halo abundances and shear in void models

    DEFF Research Database (Denmark)

    Alonso, David; García-Bellido, Juan; Haugbølle, Troels

    2012-01-01

    We study the non-linear gravitational collapse of dark matter into halos through numerical N-body simulations of Lemaitre-Tolman-Bondi void models. We extend the halo mass function formalism to these models in a consistent way. This extension not only compares well with the simulated data at all ...

  15. Halo abundances and shear in void models

    DEFF Research Database (Denmark)

    Alonso, David; García-Bellido, Juan; Haugbølle, Troels;

    2012-01-01

    We study the non-linear gravitational collapse of dark matter into halos through numerical N-body simulations of Lemaitre-Tolman-Bondi void models. We extend the halo mass function formalism to these models in a consistent way. This extension not only compares well with the simulated data at all...

  16. Void fraction instrument acceptance test procedure

    Energy Technology Data Exchange (ETDEWEB)

    Pearce, K.L.

    1994-09-15

    This acceptance test procedure (ATP) was written to test the void fraction instrument (VFI) and verify that the unit is ready for field service. The procedure verifies that the mechanical and electrical features (not specifically addressed in the software ATP) and software alarms are operating as designed.

  17. The Metallicity of Void Dwarf Galaxies

    NARCIS (Netherlands)

    Kreckel, K.; Croxall, K.; Groves, B.; van de Weygaert, R.; Pogge, R. W.

    2015-01-01

    The current ΛCDM cosmological model predicts that galaxy evolution proceeds more slowly in lower density environments, suggesting that voids are a prime location to search for relatively pristine galaxies that are representative of the building blocks of early massive galaxies. To test the assumptio

  18. Partial discharges in ellipsoidal and spheroidal voids

    DEFF Research Database (Denmark)

    Crichton, George C; Karlsson, P. W.; Pedersen, Aage

    1989-01-01

    Transients associated with partial discharges in voids can be described in terms of the charges induced on the terminal electrodes of the system. The relationship between the induced charge and the properties which are usually measured is discussed. The method is illustrated by applying it to a s...

  19. Structural uncertainty in air mass factor calculation for NO2 and HCHO satellite retrievals

    Science.gov (United States)

    Lorente, Alba; Folkert Boersma, K.; Yu, Huan; Dörner, Steffen; Hilboll, Andreas; Richter, Andreas; Liu, Mengyao; Lamsal, Lok N.; Barkley, Michael; De Smedt, Isabelle; Van Roozendael, Michel; Wang, Yang; Wagner, Thomas; Beirle, Steffen; Lin, Jin-Tai; Krotkov, Nickolay; Stammes, Piet; Wang, Ping; Eskes, Henk J.; Krol, Maarten

    2017-03-01

    Air mass factor (AMF) calculation is the largest source of uncertainty in NO2 and HCHO satellite retrievals in situations with enhanced trace gas concentrations in the lower troposphere. Structural uncertainty arises when different retrieval methodologies are applied within the scientific community to the same satellite observations. Here, we address the issue of AMF structural uncertainty via a detailed comparison of AMF calculation methods that are structurally different between seven retrieval groups for measurements from the Ozone Monitoring Instrument (OMI). We estimate the escalation of structural uncertainty in every sub-step of the AMF calculation process. This goes beyond the algorithm uncertainty estimates provided in state-of-the-art retrievals, which address the theoretical propagation of uncertainties for one particular retrieval algorithm only. We find that top-of-atmosphere reflectances simulated by four radiative transfer models (RTMs) (DAK, McArtim, SCIATRAN and VLIDORT) agree within 1.5 %. We find that different retrieval groups agree well in the calculations of altitude resolved AMFs from different RTMs (to within 3 %), and in the tropospheric AMFs (to within 6 %) as long as identical ancillary data (surface albedo, terrain height, cloud parameters and trace gas profile) and cloud and aerosol correction procedures are being used. Structural uncertainty increases sharply when retrieval groups use their preference for ancillary data, cloud and aerosol correction. On average, we estimate the AMF structural uncertainty to be 42 % over polluted regions and 31 % over unpolluted regions, mostly driven by substantial differences in the a priori trace gas profiles, surface albedo and cloud parameters. Sensitivity studies for one particular algorithm indicate that different cloud correction approaches result in substantial AMF differences in polluted conditions (5 to 40 % depending on cloud fraction and cloud pressure, and 11 % on average) even for low

  20. Atomistic modeling of shock-induced void collapse in copper

    Energy Technology Data Exchange (ETDEWEB)

    Davila, L P; Erhart, P; Bringa, E M; Meyers, M A; Lubarda, V A; Schneider, M S; Becker, R; Kumar, M

    2005-03-09

    Nonequilibrium molecular dynamics (MD) simulations show that shock-induced void collapse in copper occurs by emission of shear loops. These loops carry away the vacancies which comprise the void. The growth of the loops continues even after they collide and form sessile junctions, creating a hardened region around the collapsing void. The scenario seen in our simulations differs from current models that assume that prismatic loop emission is responsible for void collapse. We propose a new dislocation-based model that gives excellent agreement with the stress threshold found in the MD simulations for void collapse as a function of void radius.

  1. Development of High Precision Tsunami Runup Calculation Method Coupled with Structure Analysis

    Science.gov (United States)

    Arikawa, Taro; Seki, Katsumi; Chida, Yu; Takagawa, Tomohiro; Shimosako, Kenichiro

    2017-04-01

    The 2011 Great East Japan Earthquake (GEJE) has shown that tsunami disasters are not limited to inundation damage in a specified region, but may destroy a wide area, causing a major disaster. Evaluating standing land structures and damage to them requires highly precise evaluation of three-dimensional fluid motion - an expensive process. Our research goals were thus to develop a coupling STOC-CADMAS (Arikawa and Tomita, 2016) coupling with the structure analysis (Arikawa et. al., 2009) to efficiently calculate all stages from tsunami source to runup including the deformation of structures and to verify their applicability. We also investigated the stability of breakwaters at Kamaishi Bay. Fig. 1 shows the whole of this calculation system. The STOC-ML simulator approximates pressure by hydrostatic pressure and calculates the wave profiles based on an equation of continuity, thereby lowering calculation cost, primarily calculating from a e epi center to the shallow region. As a simulator, STOC-IC solves pressure based on a Poisson equation to account for a shallower, more complex topography, but reduces computation cost slightly to calculate the area near a port by setting the water surface based on an equation of continuity. CS3D also solves a Navier-Stokes equation and sets the water surface by VOF to deal with the runup area, with its complex surfaces of overflows and bores. STR solves the structure analysis including the geo analysis based on the Biot's formula. By coupling these, it efficiently calculates the tsunami profile from the propagation to the inundation. The numerical results compared with the physical experiments done by Arikawa et. al.,2012. It was good agreement with the experimental ones. Finally, the system applied to the local situation at Kamaishi bay. The almost breakwaters were washed away, whose situation was similar to the damage at Kamaishi bay. REFERENCES T. Arikawa and T. Tomita (2016): "Development of High Precision Tsunami Runup

  2. Local structure information by EXAFS analysis using two algorithms for Fourier transform calculation

    Energy Technology Data Exchange (ETDEWEB)

    Aldea, N; Pintea, S; Rednic, V [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania); Matei, F [University of Agricultural Sciences and Veterinary Medicine, 3-5 Calea Manastur, 400372 Cluj-Napoca (Romania); Hu Tiandou; Xie Yaning, E-mail: nicolae.aldea@itim-cj.r [Beijing Synchrotron Radiation Facilities of Beijing Electron Positron Collider National Laboratory (China)

    2009-08-01

    The present work is a comparison study between different algorithms of Fourier transform for obtaining very accurate local structure results using Extended X-ray Absorption Fine Structure technique. In this paper we focus on the local structural characteristics of supported nickel catalysts and Fe{sub 3}O{sub 4} core-shell nanocomposites. The radial distribution function could be efficiently calculated by the fast Fourier transform when the coordination shells are well separated while the Filon quadrature gave remarkable results for close-shell coordination.

  3. Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods

    Institute of Scientific and Technical Information of China (English)

    (S).U(g)ur; G.U(g)ur; F.Soyalp; R.Ellialtio(g)lu

    2009-01-01

    The structural,elastic and electronic properties of YAg-B2(CsC1) were investigated using the first-principles calculations.The energy band structure and the density of states were studied in detail,including partial density of states (PDOS),in order to identify the character of each band.The structural parameters (lattice constant,bulk modulus,pressure derivative of bulk modulus) and elastic constants were also obtained.The results were consistent with the experimental data available in the literature,as well as other theoretical results.

  4. Dilational Response of Voided Polycrystals

    Science.gov (United States)

    Savage, Daniel J.; Cazacu, Oana; Knezevic, Marko

    2017-02-01

    Finite-element (FE) cell model computations have been used to gain insights into the ductile response of porous polycrystals. Generally, the behavior of the matrix is described by a J 2-plasticity model. In this article, we present a new computational approach to FE cell models for porous polycrystals deforming by slip based on crystal plasticity. The cell provides the homogenized dilational response, where the constitutive response of every integration point is based on a single-crystal visco-plasticity law. The calculations are performed for a body-centered cubic polycrystal with random texture. Axisymmetric tensile and compressive loadings are imposed corresponding to the fixed values of the stress triaxiality and to two possible values of the Lode parameter. The resulting numerical yield points are compared with those obtained using a J 2-FE cell and an analytical model. The predictions confirm the combined effects of the mean stress and third-invariant on yielding recently revealed by the analytical model.

  5. Electronic structures and optical properties induced by silicon twin boundaries: The first-principle calculation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, X.X.; Liu, L.Z. [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Wu, X.L., E-mail: hkxlwu@nju.edu.cn [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Department of Physics, NingBo University, NingBo 315301 (China); Chu, Paul K. [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong (China)

    2015-07-03

    The defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated by first-principle calculation. The defect states in the forbidden bands are identified and based on the established electronic structures, the dielectric functions and absorption coefficients are derived. An important result of our calculations is that visible light absorption by the twinning configuration is enhanced significantly, indicating that twinning structures possibly play an important role in silicon-based photovoltaic devices. - Highlights: • Defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated theoretically. • Dielectric functions and absorption coefficients are derived. • Enhanced visible light absorption by the twinning configuration is demonstrated. • Twinning structures play an important role in silicon-based photovoltaic devices.

  6. Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics

    Science.gov (United States)

    Takaba, Hiromitsu; Kimura, Shou; Alam, Md. Khorshed

    2017-03-01

    Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.

  7. Band Structure and Optical Properties of Kesterite Type Compounds: first principle calculations

    Science.gov (United States)

    Palaz, S.; Unver, H.; Ugur, G.; Mamedov, A. M.; Ozbay, E.

    2017-02-01

    In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation (GGA). The calculations are performed by using the Vienna ab-initio simulation package (VASP) based on the density functional theory. The band structure of the Cu2FeSnZ4 ( Z = S, Se) compounds for majority spin (spin-up) and minority spin (spin-down) were calculated. It is seen that for these compounds, the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. For better understanding of the electronic states, the total and partial density of states were calculated, too. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for Cu2FeSnZ4 (Z = S, Se) compounds were also calculated.

  8. Structure of thallium and lead calculated from Shaw local pseudopotential and molecular dynamics

    Directory of Open Access Journals (Sweden)

    Gasser J. G.

    2011-05-01

    Full Text Available Recently, we (Es Sbihi Phil. Mag 2010 have successfully calculated, by molecular dynamics, the static structure factor of liquid bismuth at different temperatures. Our results were in very good agreement with the Waseda experimental data. Our assumption was to consider the true density of states which presents a gap as measured by Indlekofer (J. Non-Cryst. Solids 1989 and calculated by Hafner-Jank (Phys. Rev. B 1990 for liquid bismuth. The number of electrons at the Fermi energy has been calculated with three conduction electrons for bismuth (number of p electrons. With this assumption, the structures were determined with an effective ion-ion potential constructed from the Shaw local Optimised Model Potential (OMP and the Ichimaru-Utsumi dielectric function. In the present paper, we generalize our assumptions to liquid thallium and lead which also present such a gap. Their calculated structures are also very close to the experimental ones. This confirms that the number of conduction electrons on the Fermi sphere is consistent with the number of p electrons as has been even shown for our electronic transport properties of liquid lead (A. Ben Abdellah, Phys. Rev. B 2003.

  9. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xin; Ke, Liqin; Nguyen, Manh Cuong; Wang, Cai-Zhuang, E-mail: wangcz@ameslab.gov; Ho, Kai-Ming, E-mail: kmh@ameslab.gov [Ames Laboratory, U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

    2015-06-28

    The structures and magnetic properties of Co-Zr-B alloys near the composition of Co{sub 5}Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co{sub 11}Zr{sub 2}” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co{sub 5}Zr phase and larger than that of the low-temperature Co{sub 5.25}Zr phase. Our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

  10. SOURCES OF DIFFERENCES IN CALCULATIONS AND EXPERIMENTAL TEST RESULTS OF FATIGUE LIFE OF STRUCTURAL ELEMENTS

    Directory of Open Access Journals (Sweden)

    Józef SZALA

    2014-06-01

    Full Text Available Calculation results are the base for evaluation of fatigue life of structural elements during machine design processes. It results from the fact that there are no material objects in the phase of existence of a product. Reliability of tests results is an essential element in the calculation fatigue life evaluation method and it can be evaluated by comparison of the results with experimental ones. In the paper there was performed an analysis of the chosen factors essentially influencing conformity of calculation results and experimental test ones connected with basic elements of a calculation algorithm including: - elaboration and analysis of service loadings of a structural element, - determination and analysis of cyclic properties of structural elements, - selection of fatigue damage accumulation hypothesis being a description of fatigue life processes. The mentioned analysis was illustrated with examples of fatigue life tests performed in the Machine Design Department of the University of Technology and Agriculture within the research grant no. 2221/B/T02/2010/39 financed by The Ministry of Science and Higher Education and National Science Centre.

  11. Failure by void coalescence in metallic materials containing primary and secondary voids subject to intense shearing

    DEFF Research Database (Denmark)

    Nielsen, Kim Lau; Tvergaard, Viggo

    2011-01-01

    , subject to shear dominated loading. To account for both length scales involved in this study, a continuum model that includes the softening effect of damage evolution in shear is used to represent the matrix material surrounding the primary voids. Here, a recently extended Gurson-type model is used, which......Failure under intense shearing at close to zero stress triaxiality is widely observed for ductile metallic materials, and is identified in experiments as smeared-out dimples on the fracture surface. Numerical cell-model studies of equal sized voids have revealed that the mechanism governing...... secondary damage that co-exists with or nucleation in the ligaments between larger voids that coalesce during intense shearing. A numerical cell-model study is carried out to gain a parametric understanding of the overall material response for different initial conditions of the two void populations...

  12. Cosmic Voids in the SDSS DR12 BOSS Galaxy Sample: The Alcock-Paczynski Test

    CERN Document Server

    Mao, Qingqing; Scherrer, Robert J; Neyrinck, Mark C; Scoccimarro, Roman; Tinker, Jeremy L; McBride, Cameron K

    2016-01-01

    We apply the Alcock-Paczynski (AP) test to the stacked voids identified using the large-scale structure galaxy catalog from the Baryon Oscillation Spectroscopic Survey (BOSS). This galaxy catalog is part of the Sloan Digital Sky Survey (SDSS) Data Release 12 and is the final catalog of SDSS-III. We also use 1000 mock galaxy catalogs that match the geometry, density, and clustering properties of the BOSS sample in order to characterize the statistical uncertainties of our measurements and take into account systematic errors such as redshift space distortions. For both BOSS data and mock catalogs, we use the ZOBOV algorithm to identify voids, we stack together all voids with effective radii of 30-100Mpc/h in the redshift range 0.43-0.7, and we accurately measure the shape of the stacked voids. Our tests with the mock catalogs show that we measure the stacked void ellipticity with a statistical precision of 2.6%. We find that the stacked voids in redshift space are slightly squashed along the line of sight, whic...

  13. Absorption and eigenmode calculation for one-dimensional periodic metallic structures using the hydrodynamic approximation

    DEFF Research Database (Denmark)

    Yanai, Avner; Mortensen, N. Asger; Levy, Uriel

    2013-01-01

    We develop a modal method that solves Maxwell's equations in the presence of the linearized hydrodynamic correction. Using this approach, it is now possible to calculate the full diffraction for structures with a period of the order of the plasma wavelength, including not only the transverse......, an examination of the propagation constants of these modes reveals that the absorption peaks and dips are directly related to the direction of phase propagation of the longitudinal modes. Furthermore, we formulate a variant of the plane wave expansion method, and use it to calculate the dispersion diagram...

  14. Dynamical mean field theory-based electronic structure calculations for correlated materials.

    Science.gov (United States)

    Biermann, Silke

    2014-01-01

    We give an introduction to dynamical mean field approaches to correlated materials. Starting from the concept of electronic correlation, we explain why a theoretical description of correlations in spectroscopic properties needs to go beyond the single-particle picture of band theory.We discuss the main ideas of dynamical mean field theory and its use within realistic electronic structure calculations, illustrated by examples of transition metals, transition metal oxides, and rare-earth compounds. Finally, we summarise recent progress on the calculation of effective Hubbard interactions and the description of dynamical screening effects in solids.

  15. Calculation of the fine structure of the level in Rydberg state of lithium

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The level shift and level formula of lithium atom in Rydberg states are achieved by means of the calculation of polarization of the atomic core (including the contribution of dipole moment, quadrupole moment and octupole moment);meanwhile, the effect of relativity theory, the orbital angular momentum L and the spin angular momentum S coupling (LS coupling), and high order correction of the effective potential are considered. The some fine structures (N=5~12,L=4~9,J=L±1/2) and the corresponding level intervals in Rydberg states can be calculated by the above-mentioned level formula and compared with correlated experimental data.

  16. The LDA+U calculation of electronic band structure of GaAs

    Science.gov (United States)

    Bahuguna, B. P.; Sharma, R. O.; Saini, L. K.

    2016-05-01

    We present the electronic band structure of bulk gallium arsenide (GaAs) using first principle approach. A series of calculations has been performed by applying norm-conserving pseudopotentials and ultrasoft non-norm-conserving pseudopotentials within the density functional theory. These calculations yield too small band gap as compare to experiment. Thus, we use semiemperical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U), which is quite effective in order to describe the band gap of GaAs.

  17. Linear scaling 3D fragment method for large-scale electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Wang, Lin-Wang; Lee, Byounghak; Shan, HongZhang; Zhao, Zhengji; Meza, Juan; Strohmaier, Erich; Bailey, David

    2008-07-11

    We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on tens of thousands of processors. After code optimization, we were able to achieve 35.1 Tflop/s, which is 39% of the theoretical speed on 17,280 Cray XT4 processor cores. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFT calculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N{sup 3}) methods, and the potential for petascale computation using the LS3DF method.

  18. Void shape control in GaN re-grown on hexagonally patterned mask-less GaN

    Science.gov (United States)

    Ali, M.; Romanov, A. E.; Suihkonen, S.; Svensk, O.; Törmä, P. T.; Sopanen, M.; Lipsanen, H.; Odnoblyudov, M. A.; Bougrov, V. E.

    2011-01-01

    We present the results of GaN re-growth on hexagonally patterned GaN templates. Sapphire was used as the original substrate and the samples were grown by metalorganic vapor phase epitaxy (MOVPE). The re-growth on the patterned templates results in the formation of voids at the GaN/sapphire interface. Our extensive scanning electron microscopy (SEM)-based experimental investigations show that the void shape can be controlled from nearly vertical to fully inclined configurations. It was found that the initial hexagon hole diameter plays a key role in determining the final profile of the void sidewalls. X-ray diffraction analysis of the GaN layers indicates that the layers with inclined sidewall voids have an improved crystalline quality. Knowledge of the void configurations in the GaN layers and a possibility to control their shape can help in enhancing light extraction from the light emitting structures.

  19. Investigating the Electronic Structure of Fluorite Oxides: Comparsion of EELS and First Principles Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Aguiar, J; Asta, M; Gronbech-Jensen, N; Perlov, A; Milman, V; Gao, S; Pickard, C; Browning, N

    2009-06-05

    Energy loss spectra from a variety of cubic oxides are compared with ab-initio calculations based on the density functional plane wave method (CASTEP). In order to obtain agreement between experimental and theoretical spectra, unique material specific considerations were taken into account. The spectra were calculated using various approximations to describe core-hole effects and electronic correlations. All the calculations are based on the local spin density approximation to show qualitative agreement with the sensitive oxygen K-edge spectra in ceria, zirconia, and urania. Comparison of experimental and theoretical results let us characterize the main electronic interactions responsible for both the electronic structure and the resulting EEL spectra of the compounds in question.

  20. Precise integration method without inverse matrix calculation for structural dynamic equations

    Institute of Scientific and Technical Information of China (English)

    Wang Mengfu; F. T. K. Au

    2007-01-01

    The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.

  1. AMORPHOUS SILICON ELECTRONIC STRUCTURE MODELING AND BASIC ELECTRO-PHYSICAL PARAMETERS CALCULATION

    Directory of Open Access Journals (Sweden)

    B. A. Golodenko

    2014-01-01

    Full Text Available Summary. The amorphous semiconductor has any unique processing characteristics and it is perspective material for electronic engineering. However, we have not authentic information about they atomic structure and it is essential knot for execution calculation they electronic states and electro physical properties. The author's methods give to us decision such problem. This method allowed to calculation the amorphous silicon modeling cluster atomics Cartesian coordinates, determined spectrum and density its electronic states and calculation the basics electro physical properties of the modeling cluster. At that determined numerical means of the energy gap, energy Fermi, electron concentration inside valence and conduction band for modeling cluster. The find results provides real ability for purposeful control to type and amorphous semiconductor charge carriers concentration and else provides relation between atomic construction and other amorphous substance physical properties, for example, heat capacity, magnetic susceptibility and other thermodynamic sizes.

  2. Structure and lattice dynamics of rare-earth ferroborate crystals: Ab initio calculation

    Science.gov (United States)

    Chernyshev, V. A.; Nikiforov, A. E.; Petrov, V. P.; Serdtsev, A. V.; Kashchenko, M. A.; Klimin, S. A.

    2016-08-01

    The ab initio calculation of the crystal structure and the phonon spectrum of crystals RFe3(BO3)4 ( R = Pr, Nd, Sm) has been performed in the framework of the density functional theory. The ion coordinates in the unit cell, the lattice parameters, the frequencies and the types of fundamental vibrations, and also the intensities of lines in the Raman spectrum and infrared reflection spectra have been found. The elastic constants of the crystals have been calculated. For low-frequency A 2 mode in PrFe3(BO3)4, a "seed" vibration frequency that strongly interacts with the electronic excitation on a praseodymium ion was found. The calculation results satisfactory agree with the experimental data.

  3. Minimal parameter implicit solvent model for ab initio electronic structure calculations

    CERN Document Server

    Dziedzic, Jacek; Skylaris, Chris-Kriton; Mostofi, Arash A; Payne, Mike C

    2011-01-01

    We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comp. Chem. 23, 6 (2002)). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.

  4. Massively parallel full configuration interaction. Benchmark electronic structure calculations on the Intel Touchstone Delta

    Energy Technology Data Exchange (ETDEWEB)

    Harrison, R.J. [Argonne National Lab., IL (United States); Stahlberg, E.A. [Pacific Northwest Lab., Richland, WA (United States)

    1994-10-01

    We describe an implementation of the benchmark ab initio electronic structure full configuration interaction model on the Intel Touchstone Delta. Its performance is demonstrated with several calculations, the largest of which (95 million configurations, 418 million determinants) is the largest full-CI calculation yet completed. The feasibility of calculations with over one billion configurations is discussed. A sustained computation rate in excess of 4 GFLOP/s on 512 processors is achieved, with an average aggregate communication rate of 155 Mbytes/s. Data-compression techniques and a modified diagonalization method were required to minimize I/O. The object-oriented design has increased portability and provides the distinction between local and non-local data essential for use of a distributed-data model.

  5. A proposal to first principles electronic structure calculation: Symbolic-Numeric method

    CERN Document Server

    Kikuchi, Akihito

    2012-01-01

    This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation in an analytic form and approximate it as a set of polynomial equations. By use of the Grobner basis technique, the polynomial equations are transformed into other ones which have identical roots. The converted equations take more convenient forms which will simplify numerical procedures, from which we can derive necessary physical properties in order, in an a la carte way. This method enables us to solve the electronic structure calculation, the optimization of any kind, or the inverse problem as a forward problem in a unified way, in which there is no need for iterative self-consistent procedures with trials and errors.

  6. Density functional calculation of equilibrium geometry and electronic structure of pyrite

    Institute of Scientific and Technical Information of China (English)

    邱冠周; 肖奇; 胡岳华; 徐竞

    2001-01-01

    The equilibrium geometry and electronic structure of pyrite has been studied using self-consistent density-functional theory within the local density approximation (LDA). The optimum bulk geometry is in good agreement with crystallographic data. The calculated band structure and density of states in the region around the Fermi energy show that valence-band maximum (VBM) is at X (100), and the conduction-band minimum (CBM) is at G (000). The indirect and direct band gaps are 0.6eV and 0.74eV, respectively. The calculated contour map of difference of charge density shows excess charge in nonbonding d electron states on the Fe sites. The density increases between sulfur nuclei and between iron and sulfur nuclei qualitatively reveal that S-S bond and Fe-S bond are covalent binding.

  7. Coexistence Theory of Slag Structure and Its Application to Calculation of Oxidizing Capability of Slag Melts

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    The coexistence theory of slag structure and it's application to calculation of the oxidizing capabilities of slag melts is described. It is shown that the law of mass action can be widely applied to the calculation of oxidizing capabilities of slag melts in combination with the coexistence theory of slag structure.For slag melts containing basic oxides FeO and MnO, their oxidizing capabilities can be expressed by NFetO=NFeO+6NFe2O3, while for slag melts containing basic oxides CaO, MgO, etc., in addition to FeO and MnO, their oxidizing capabilities can be given as NFetO=NFeO+6NFe2O3+8NFe3O4.

  8. Atomic and molecular complex resonances from real eigenvalues using standard (hermitian) electronic structure calculations

    CERN Document Server

    Landau, Arie; Kaprálová-Žďánská, Petra Ruth; Moiseyev, Nimrod

    2015-01-01

    Complex eigenvalues, resonances, play an important role in large variety of fields in physics and chemistry. For example, in cold molecular collision experiments and electron scattering experiments, autoionizing and pre-dissociative metastable resonances are generated. However, the computation of complex resonance eigenvalues is difficult, since it requires severe modifications of standard electronic structure codes and methods. Here we show how resonance eigenvalues, positions and widths, can be calculated using the standard, widely used, electronic-structure packages. Our method enables the calculations of the complex resonance eigenvalues by using analytical continuation procedures (such as Pad\\'{e}). The key point in our approach is the existence of narrow analytical passages from the real axis to the complex energy plane. In fact, the existence of these analytical passages relies on using finite basis sets. These passages become narrower as the basis set becomes more complete, whereas in the exact limit,...

  9. Functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    Science.gov (United States)

    Seiler, Christian; Evers, Ferdinand

    2016-10-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG flow is organized in the energy-domain rather than in k space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band structure, such as disordered metals or molecules. The energy-domain FRG (ɛ FRG) presented here accounts for Fermi-liquid corrections to quasiparticle energies and particle-hole excitations. It goes beyond the state of the art G W -BSE , because in ɛ FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on the density matrix renormalization group is presented. Similar to the conventional FRG, also the ɛ FRG is able to signalize the vicinity of an instability of the Fermi-liquid fixed point via runaway flow of the corresponding interaction vertex. Embarking upon this fact, in an application of ɛ FRG to the spinless disordered Hubbard model we calculate its phase boundary in the plane spanned by the interaction and disorder strength. Finally, an extension of the approach to finite temperatures and spin S =1 /2 is also given.

  10. Vibrational and structural study of onopordopicrin based on the FTIR spectrum and DFT calculations.

    Science.gov (United States)

    Chain, Fernando E; Romano, Elida; Leyton, Patricio; Paipa, Carolina; Catalán, César A N; Fortuna, Mario; Brandán, Silvia Antonia

    2015-01-01

    In the present work, the structural and vibrational properties of the sesquiterpene lactone onopordopicrin (OP) were studied by using infrared spectroscopy and density functional theory (DFT) calculations together with the 6-31G(∗) basis set. The harmonic vibrational wavenumbers for the optimized geometry were calculated at the same level of theory. The complete assignment of the observed bands in the infrared spectrum was performed by combining the DFT calculations with Pulay's scaled quantum mechanical force field (SQMFF) methodology. The comparison between the theoretical and experimental infrared spectrum demonstrated good agreement. Then, the results were used to predict the Raman spectrum. Additionally, the structural properties of OP, such as atomic charges, bond orders, molecular electrostatic potentials, characteristics of electronic delocalization and topological properties of the electronic charge density were evaluated by natural bond orbital (NBO), atoms in molecules (AIM) and frontier orbitals studies. The calculated energy band gap and the chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S) and global electrophilicity index (ω) descriptors predicted for OP low reactivity, higher stability and lower electrophilicity index as compared with the sesquiterpene lactone cnicin containing similar rings.

  11. Structure simulation with calculated NMR parameters - integrating COSMOS into the CCPN framework.

    Science.gov (United States)

    Schneider, Olaf; Fogh, Rasmus H; Sternberg, Ulrich; Klenin, Konstantin; Kondov, Ivan

    2012-01-01

    The Collaborative Computing Project for NMR (CCPN) has build a software framework consisting of the CCPN data model (with APIs) for NMR related data, the CcpNmr Analysis program and additional tools like CcpNmr FormatConverter. The open architecture allows for the integration of external software to extend the abilities of the CCPN framework with additional calculation methods. Recently, we have carried out the first steps for integrating our software Computer Simulation of Molecular Structures (COSMOS) into the CCPN framework. The COSMOS-NMR force field unites quantum chemical routines for the calculation of molecular properties with a molecular mechanics force field yielding the relative molecular energies. COSMOS-NMR allows introducing NMR parameters as constraints into molecular mechanics calculations. The resulting infrastructure will be made available for the NMR community. As a first application we have tested the evaluation of calculated protein structures using COSMOS-derived 13C Cα and Cβ chemical shifts. In this paper we give an overview of the methodology and a roadmap for future developments and applications.

  12. Unusual structural and electronic properties of porous silicene and germanene: insights from first-principles calculations

    OpenAIRE

    ding,Yi; Wang, Yanli

    2015-01-01

    Using first-principles calculations, we investigate the geometric structures and electronic properties of porous silicene and germanene nanosheets, which are the Si and Ge analogues of α−graphyne (referred to as silicyne and germanyne). It is found that the elemental silicyne and germanyne sheets are energetically unfavourable. However, after the C-substitution, the hybrid graphyne-like sheets (c-silicyne/c-germanyne) possess robust energetic and dynamical stabilities. Different from silicene...

  13. Multi-Center Electronic Structure Calculations for Plasma Equation of State

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, B G; Johnson, D D; Alam, A

    2010-12-14

    We report on an approach for computing electronic structure utilizing solid-state multi-center scattering techniques, but generalized to finite temperatures to model plasmas. This approach has the advantage of handling mixtures at a fundamental level without the imposition of ad hoc continuum lowering models, and incorporates bonding and charge exchange, as well as multi-center effects in the calculation of the continuum density of states.

  14. The performance analysis and calculation for variable frequency speed control motors with the rotor structure optimized

    Institute of Scientific and Technical Information of China (English)

    CAO Jun-ci; LI Wei-li

    2005-01-01

    In the paper, the method to optimize the rotor structure in variable frequency speed control motors is introduced. The saturation and the skin effect are considered and 2D no-load and load electromagnetic field is calculated in finite elements for a variable frequency speed control motor before and after optimization. Finally,no-load current and operation performance before and after optimization are obtained and the two results are contrasted.

  15. Electronic Structure of CeRhIn$_{5}$: dHvA and Energy Band Calculations

    OpenAIRE

    Hall, Donavan; Palm, E; Murphy, T.; Tozer, S.; Miller-Ricci, Eliza; Peabody, Lydia; Li, Charis Quay Huei; Alver, U.; Goodrich, R. G.; Sarrao, J. L.; Pagliuso, P. G.; Wills, J. M.; Fisk, Z.

    2000-01-01

    The de Haas - van Alphen effect and energy band calculations are used to study angular dependent extremal areas and effective masses of the Fermi surface of the highly correlated antiferromagnetic material CeRhIn$_5$. The agreement between experiment and theory is reasonable for the areas measured with the field applied along the (100) axis of the tetragonal structure, but disagree in size for the areas observed for the field applied along the (001) axis where the antiferromagnetic spin align...

  16. Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion plus Selected Inversion

    OpenAIRE

    Lin, Lin

    2012-01-01

    We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham...

  17. Functionalized 4-Hydroxy Coumarins: Novel Synthesis, Crystal Structure and DFT Calculations

    Directory of Open Access Journals (Sweden)

    Olga Igglessi-Markopoulou

    2011-01-01

    Full Text Available A novel short-step methodology for the synthesis in good yields of functionalized coumarins has been developed starting from an activated precursor, the N-hydroxysuccinimide ester of O-acetylsalicylic acid. The procedure is based on a tandem C-acylation-cyclization process under mild reaction conditions. The structure of 3-methoxycarbonyl-4-hydroxy coumarin has been established by X-ray diffraction analysis and its geometry was compared with optimized parameters by means of DFT calculations.

  18. Band structure calculation of GaSe-based nanostructures using empirical pseudopotential method

    Science.gov (United States)

    Osadchy, A. V.; Volotovskiy, S. G.; Obraztsova, E. D.; Savin, V. V.; Golovashkin, D. L.

    2016-08-01

    In this paper we present the results of band structure computer simulation of GaSe- based nanostructures using the empirical pseudopotential method. Calculations were performed using a specially developed software that allows performing simulations using cluster computing. Application of this method significantly reduces the demands on computing resources compared to traditional approaches based on ab-initio techniques and provides receiving the adequate comparable results. The use of cluster computing allows to obtain information for structures that require an explicit account of a significant number of atoms, such as quantum dots and quantum pillars.

  19. 桥梁抗震结构计算%Anti-seismic Structure Calculation of Bridge

    Institute of Scientific and Technical Information of China (English)

    许鹏

    2012-01-01

    依托工程实例,对桥墩进行抗震计算,不仅可以更深入的理解抗震规范,而且定性地总结出利于结构抗震并且经济可行的结构处理方法。%Based on project case,anti-seismic calculation of bridge pier is performed.Therefore,not only can anti-seismic code be understood deeper,but also economic and feasible structure treatment method in favour of structure seismic resistance can be summarized qualitatively.

  20. Ramsdellite-structured LiTiO 2: A new phase predicted from ab initio calculations

    Science.gov (United States)

    Koudriachova, M. V.

    2008-06-01

    A new phase of highly lithiated titania with potential application as an anode in Li-rechargeable batteries is predicted on the basis of ab initio calculations. This phase has a composition LiTiO2 and may be accessed through electrochemical lithiation of ramsdellite-structured TiO2 at the lowest potential reported for titanium dioxide based materials. The potential remains constant over a wide range of Li-concentrations. The new phase is metastable with respect to a tetragonally distorted rock salt structure, which hitherto has been the only known polymorph of LiTiO2.

  1. Evaluation of docking calculations on X-ray structures using CONSENSUS-DOCK.

    Science.gov (United States)

    Okamoto, Masako; Masuda, Yoshiaki; Muroya, Ayumu; Yasuno, Kazuhiro; Takahashi, Osamu; Furuya, Toshio

    2010-12-01

    We are participating in the challenge of identifying active compounds for target proteins using structure-based virtual screening (SBVS). We use an in-house customized docking program, CONSENSUS-DOCK, which is a customized version of the DOCK4 program in which three scoring functions (DOCK4, FlexX and PMF) and consensus scoring have been implemented. This paper compares the docking calculation results obtained using CONSENSUS-DOCK and DOCK4, and demonstrates that CONSENSUS-DOCK produces better results than DOCK4 for major X-ray structures obtained from the Protein Data Bank (PDB).

  2. Structural, mechanical and thermodynamic properties of ZrO2 polymorphs by first-principles calculation

    Science.gov (United States)

    Liang, Zuozhong; Wang, Wei; Zhang, Min; Wu, Fei; Chen, Jian-Feng; Xue, Chunyu; Zhao, Hong

    2017-04-01

    The structural, mechanical and thermodynamic properties of ZrO2 polymorphs (namely, monoclinic (P21/c), tetragonal (P42/nmc), cubic (Fm 3 bar m), and orthorhombic (Pbca and Pnma)) are investigated systematically by employing DFT functionals (LDA, PBE and PW91). It is found that the structural parameters of ZrO2 polymorphs calculated by PBE and PW91 functionals are highly consistent with previous experiments with low absolute relative error (ARE). Moreover, all considered structures are mechanically stable according to the Born-Huang criterion and the PBE and PW91 functionals are more accurate than the LDA functional in predicting mechanical and thermodynamic properties. Significantly, we described mechanical and thermodynamic properties of ZrO2 polymorphs by introducing the charge density difference of related surfaces, which provides a better understanding of different behaviors of elastic constants (Cij) in various crystal structures of ZrO2.

  3. Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

    Science.gov (United States)

    Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

    2017-03-01

    The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

  4. Linearly Scaling 3D Fragment Method for Large-Scale Electronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Lee, Byounghak; Shan, Hongzhang; Zhao, Zhengji; Meza, Juan; Strohmaier, Erich; Bailey, David H.

    2008-07-01

    We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on tens of thousands of processors. After code optimization, we were able to achieve 35.1 Tflop/s, which is 39percent of the theoretical speed on 17,280 Cray XT4 processor cores. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFTcalculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N3) methods, and the potential for petascale computation using the LS3DF method.

  5. Structure and vibrational spectrum of 2-methylallyl radical. Nonempirical quantum chemical calculation

    Energy Technology Data Exchange (ETDEWEB)

    Avakyan, V.G.; Volkova, V.V.; Gusel' nikov, L.E.; Ziegler, U.; Zimmermann, G.; Ondurshka, B.; Nametkin, N.S.

    1987-04-01

    In the study of the role of allyl type radicals in the pyrolysis of hydrocarbons it is of interest to investigate the conditions of formation, structure, and reactivity of 2-methylallyl radical (C/sub 4/H/sub 7//sup ./). The authors performed theoretical assignment of the bands, which were observed in the lattice spectra of the pyrolysis products, to the vibrations of the C/sub 4/H/sub 7//sup ./ radical by means of calculation of the frequencies and shapes of the normal vibrations. Since the necessary geometrical parameters and force coefficients of C/sub 4/H/sub 7//sup ./ are not known, they determined them by means of nonempirical quantum chemical calculation. The quantum chemical calculation of C/sub 4/H/sub 7//sup ./ was performed by means of the unrestricted Hartree-Fock method using STO-4G (geometry optimization taking into account the characteristics of calculation of radicals in minimal bases and calculation of the force coefficients by means of numerical differentiation) and 4-31G bases (electron density distribution) by means of GAUSSIAN-70 program. For comparison of the energy and electron density distribution they performed calculations also for the 2-methylallyl cation C/sub 4/H/sub 7//sup ./. From the calculation of the difference of the total energies of C/sub 4/H/sub 7//sup ./ and C/sub 4/H/sub 7//sup ./ in the 4-31G basis was 7.4 eV, which is comparable to the ionization energy of the 2-methylallyl radical, 7.95 eV.

  6. Structural stability and masnetism of metastable Ni-Pt intermetallic compounds studied by ab initio calculation

    Institute of Scientific and Technical Information of China (English)

    CHE XingLai; LI diaHao; DAI Ye; LIU BaiXin

    2009-01-01

    The self-consistent electronic structure calculations were carried out with the accurate frozen-core full-potential projector augmented-wave method on 13 Ni-Pt intermetallic compounds of simple crys-talline structures, i.e. A15, D019, D03 and L12 Ni3Pt and NiPt3, and α-NiAs, B1, B2, L28, and L10 NiPt. The calculations reveal that the L12 Ni3Pt, L10 NiPt and L12 NiPt3 are energetically more stable than their respective competitive structures, indicating that the three structures may be formed in some appro-priate conditions. The obtained results match well with the experimental observation or other theory predictions. It is found that there is hybridization between Ni 3d and Pt 5d states, which may signifi-cantly affect the structural stability and magnetism of metastable Ni-Pt intermetallic compounds.

  7. Structural stability and magnetism of metastable Ni-Pt intermetallic compounds studied by ab initio calculation

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The self-consistent electronic structure calculations were carried out with the accurate frozen-core full-potential projector augmented-wave method on 13 Ni-Pt intermetallic compounds of simple crystalline structures,i.e. A15,D019,D03 and L12 Ni3Pt and NiPt3,and α-NiAs,B1,B2,L2a,and L10 NiPt. The calculations reveal that the L12 Ni3Pt,L10 NiPt and L12 NiPt3 are energetically more stable than their respective competitive structures,indicating that the three structures may be formed in some appropriate conditions. The obtained results match well with the experimental observation or other theory predictions. It is found that there is hybridization between Ni 3d and Pt 5d states,which may significantly affect the structural stability and magnetism of metastable Ni-Pt intermetallic compounds.

  8. POLAR DISK GALAXY FOUND IN WALL BETWEEN VOIDS

    NARCIS (Netherlands)

    Stanonik, K.; Platen, E.; Aragon-Calvo, M. A.; van Gorkom, J. H.; van de Weygaert, R.; van der Hulst, J. M.; Peebles, P. J. E.

    2009-01-01

    We have found an isolated polar disk galaxy in what appears to be a cosmological wall situated between two voids. This void galaxy is unique as its polar disk was discovered serendipitously in an Hi survey of SDSS void galaxies, with no optical counterpart to the Hi polar disk. Yet the Hi mass in th

  9. POLAR DISK GALAXY FOUND IN WALL BETWEEN VOIDS

    NARCIS (Netherlands)

    Stanonik, K.; Platen, E.; Aragon-Calvo, M. A.; van Gorkom, J. H.; van de Weygaert, R.; van der Hulst, J. M.; Peebles, P. J. E.

    2009-01-01

    We have found an isolated polar disk galaxy in what appears to be a cosmological wall situated between two voids. This void galaxy is unique as its polar disk was discovered serendipitously in an Hi survey of SDSS void galaxies, with no optical counterpart to the Hi polar disk. Yet the Hi mass in th

  10. First-principles calculations of BC{sub 4}N nanostructures: stability and electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, A.; Azevedo, S. [Universidade Federal da Paraiba, CCEN, Departamento de Fisica, Joao Pessoa, PB (Brazil); Machado, M. [Universidade Federal de Pelotas, Departamento de Fisica, Pelotas, RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Vitoria da Conquista, BA (Brazil)

    2012-07-15

    In this work, we apply first-principles methods to investigate the stability and electronic structure of BC{sub 4}N nanostructures which were constructed from hexagonal graphite layers where substitutional nitrogen and boron atoms are placed at specific sites. These layers were rolled up to form zigzag and armchair nanotubes, with diameters varying from 7 to 12 A, or cut and bent to form nanocones, with 60 and 120 disclination angles. The calculation results indicate that the most stable structures are the ones which maximize the number of B-N and C-C bonds. It is found that the zigzag nanotubes are more stable than the armchair ones, where the strain energy decreases with increasing tube diameter D, following a 1/D {sup 2} law. The results show that the 60 disclination nanocones are the most stable ones. Additionally, the calculated electronic properties indicate a semiconducting behavior for all calculated structures, which is intermediate to the typical behaviors found for hexagonal boron nitride and graphene. (orig.)

  11. Ab initio calculations of the electronic structure and bonding characteristics of LaB6

    Science.gov (United States)

    Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

    2005-12-01

    Lanthanum hexaboride ( LaB6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB6 system and partially explains its high efficiency as a thermionic emitter.

  12. First-principles calculation on dilute magnetic alloys in zinc blend crystal structure

    Energy Technology Data Exchange (ETDEWEB)

    Ullah, Hamid, E-mail: hamidullah@yahoo.com [Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat (Pakistan); Inayat, Kalsoom [Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat (Pakistan); Khan, S.A; Mohammad, S. [Department of Physics, Materials Modeling Laboratory, Hazara University, Mansehra 21300 (Pakistan); Ali, A. [Department of Advanced Materials Science & Engineering, Hanseo University, Seosan-si, Chungnam-do 356-706 (Korea, Republic of); Alahmed, Z.A. [Department of Physics and Astronomy, King Saud University, Riyadh 11451 (Saudi Arabia); Reshak, A.H. [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)

    2015-07-01

    Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende structure. The first-principles study is carried out on Mn doped III–V semiconductors. The calculated band structures, electronic properties and magnetic properties of Ga{sub 1−x}Mn{sub x}X (X=P, As) compounds reveal that Ga{sub 0.75}Mn{sub 0.25}P is half metallic turned to be metallic with increasing x to 0.5 and 0.75, whereas substitute P by As cause to maintain the half-metallicity nature in both of Ga{sub 0.75}Mn{sub 0.25}As and Ga{sub 0.5}Mn{sub 0.5}As and tune Ga{sub 0.25}Mn{sub 0.75}As to be metallic. Calculated total magnetic moments and the robustness of half-metallicity of Ga{sub 0.75}Mn{sub 0.25}P, Ga{sub 0.75}Mn{sub 0.25}As and Ga{sub 0.5}Mn{sub 0.5}As with respect to the variation in lattice parameters are also discussed. The predicted theoretical evidence shows that some Mn-doped III–V semiconductors can be effectively used in spintronic devices.

  13. Research on Structural Safety of the Stratospheric Airship Based on Multi-Physics Coupling Calculation

    Science.gov (United States)

    Ma, Z.; Hou, Z.; Zang, X.

    2015-09-01

    As a large-scale flexible inflatable structure by a huge inner lifting gas volume of several hundred thousand cubic meters, the stratospheric airship's thermal characteristic of inner gas plays an important role in its structural performance. During the floating flight, the day-night variation of the combined thermal condition leads to the fluctuation of the flow field inside the airship, which will remarkably affect the pressure acted on the skin and the structural safety of the stratospheric airship. According to the multi-physics coupling mechanism mentioned above, a numerical procedure of structural safety analysis of stratospheric airships is developed and the thermal model, CFD model, finite element code and criterion of structural strength are integrated. Based on the computation models, the distributions of the deformations and stresses of the skin are calculated with the variation of day-night time. The effects of loads conditions and structural configurations on the structural safety of stratospheric airships in the floating condition are evaluated. The numerical results can be referenced for the structural design of stratospheric airships.

  14. "Dark energy" in the Local Void

    CERN Document Server

    Villata, M

    2012-01-01

    The unexpected discovery of the accelerated cosmic expansion in 1998 has filled the Universe with the embarrassing presence of an unidentified "dark energy", or cosmological constant, devoid of any physical meaning. While this standard cosmology seems to work well at the global level, improved knowledge of the kinematics and other properties of our extragalactic neighborhood indicates the need for a better theory. We investigate whether the recently suggested repulsive-gravity scenario can account for some of the features that are unexplained by the standard model. Through simple dynamical considerations, we find that the Local Void could host an amount of antimatter ($\\sim5\\times10^{15}\\,M_\\odot$) roughly equivalent to the mass of a typical supercluster, thus restoring the matter-antimatter symmetry. The antigravity field produced by this "dark repulsor" can explain the anomalous motion of the Local Sheet away from the Local Void, as well as several other properties of nearby galaxies that seem to require vo...

  15. Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations

    Science.gov (United States)

    Grant, Daniel J.; Dixon, David A.; Kemeny, Andre E.; Francisco, Joseph S.

    2008-04-01

    High level ab initio electronic structure calculations using the coupled cluster CCSD(T) method with augmented correlation-consistent basis sets extrapolated to the complete basis set limit have been performed on the PNO, NOP, and NPO isomers and their corresponding anions and cations. Geometries for all species were optimized up through the aug-cc-pV(Q +d)Z level and vibrational frequencies were calculated with the aug-cc-pV(T +d)Z basis set. The most stable of the three isomers is NPO and it is predicted to have a heat of formation of 23.3kcal/mol. PNO is predicted to be only 1.7kcal/mol higher in energy. The calculated adiabatic ionization potential of NPO is 12.07eV and the calculated adiabatic electron affinity is 2.34eV. The calculated adiabatic ionization potential of PNO is 10.27eV and the calculated adiabatic electron affinity is only 0.24eV. NOP is predicted to be much higher in energy by 29.9kcal/mol. The calculated rotational constants for PNO and NPO should allow for these species to be spectroscopically distinguished. The adiabatic bond dissociation energies for the P N, P O, and N O bonds in NPO and PNO are the same within ˜10kcal/mol and fall in the range of 72-83kcal/mol.

  16. Electronic Structure of KFe2Se2 from First-Principles Calculations

    Institute of Scientific and Technical Information of China (English)

    CAO Chao; DAI Jian-Hui

    2011-01-01

    @@ Electronic structures and magnetic properties for iron-selenide KFe2Se2 axe studied by first-principles calculations.The ground state is collinear antiferromagnetic with calculated 2.26μB magnetic moment on Fe atoms; and the J1 and J2 coupling strengths are calculated to be 0.038eV and 0.029eV.The states around EF are dominated by the Fe 3d orbitals which hybridize noticeably to the Se 4p orbitals.While the band structure of KFe2Se2 is similar to a heavily electron-doped BaFe2As2 or FeSe system,the Fermi surface of KFe2Se2 is much closer to the FeSe system since the electron sheets around M are symmetric with respect to x-y exchange.These features,as well as the absence of Fermi surface nesting,suggest that the parent KFe2Se2 could be regarded as an electron doped FeSe system with possible local moment magnetism.%Electronic structures and magnetic properties for iron-selenide KFe2Se2 are studied by first-principles calculations.The ground state is collinear antiferromagnetic with calculated 2.26μB magnetic moment on Fe atoms; and the J1 and J2 coupling strengths are calculated to be 0.038eV and 0.029eV.The states around EF are dominated by the Fe 3d orbitals which hybridize noticeably to the Se 4p orbitals.While the band structure of KFe2Se2 is similar to a heavily electron-doped BaFe2As2 or FeSe system, the Fermi surface of KFe2Se2 is much closer to the FeSe system since the electron sheets around M are symmetric with respect to x-y exchange.These features, as well as the absence of Fermi surface nesting, suggest that the parent KFe2Se2 could be regarded as an electron doped FeSe system with possible local moment magnetism.

  17. Inverse load calculation procedure for offshore wind turbines and application to a 5-MW wind turbine support structure: Inverse load calculation procedure for offshore wind turbines

    Energy Technology Data Exchange (ETDEWEB)

    Pahn, T. [Pahn Ingenieure, Am Seegraben 17b 03051 Cottbus Germany; Rolfes, R. [Institut f?r Statik und Dynamik, Leibniz Universit?t Hannover, Appelstra?e 9A 30167 Hannover Germany; Jonkman, J. [National Renewable Energy Laboratory, 15013 Denver West Parkway Golden Colorado 80401 USA

    2017-02-20

    A significant number of wind turbines installed today have reached their designed service life of 20 years, and the number will rise continuously. Most of these turbines promise a more economical performance if they operate for more than 20 years. To assess a continued operation, we have to analyze the load-bearing capacity of the support structure with respect to site-specific conditions. Such an analysis requires the comparison of the loads used for the design of the support structure with the actual loads experienced. This publication presents the application of a so-called inverse load calculation to a 5-MW wind turbine support structure. The inverse load calculation determines external loads derived from a mechanical description of the support structure and from measured structural responses. Using numerical simulations with the software fast, we investigated the influence of wind-turbine-specific effects such as the wind turbine control or the dynamic interaction between the loads and the support structure to the presented inverse load calculation procedure. fast is used to study the inverse calculation of simultaneously acting wind and wave loads, which has not been carried out until now. Furthermore, the application of the inverse load calculation procedure to a real 5-MW wind turbine support structure is demonstrated. In terms of this practical application, setting up the mechanical system for the support structure using measurement data is discussed. The paper presents results for defined load cases and assesses the accuracy of the inversely derived dynamic loads for both the simulations and the practical application.

  18. Structure, spectroscopy and DFT calculations of 1,2-di(3-hydroxymethylpyridinium)ethane dibromide

    Science.gov (United States)

    Komasa, Anna; Barczyński, Piotr; Ratajczak-Sitarz, Małgorzata; Katrusiak, Andrzej; Dega-Szafran, Zofia; Szafran, Mirosław

    2016-09-01

    The molecular structure of 1,2-di(3-hydroxymethylpyridinium)ethane dibromide (1) has been characterized by X-ray diffraction, B3LYP/6-311++G(d,p) calculations, FTIR, Raman and NMR spectra. The crystals are monoclinic, space group C2/c. 1,2-Di(3-hydroxymethylpyridinium)ethane dication and hydrogen-bonded bromide anions in crystals are located at the inversion center. The both CH2OH groups are engaged in two equal length hydrogen bonds with bromide anions. Two structures (2) and (3) were optimized at the B3LYP/6-311++G(d,p) level of theory. The optimized complex (2) resembles the crystal structure, while complex (3) is preferred energetically. The O⋯Br- hydrogen bonds distances are: 3.289(2) Å in crystals (1), but in the optimized structures (2) and (3) they are 3.303 Å and 3.461 Å, respectively. The investigated complex is additionally stabilized by the N+⋯Br- electrostatic attractions. The potential energy distributions (PED) were used for the assignments of IR and Raman frequencies in the experimental and calculated spectra of the title compound. The FTIR spectrum of (1) is consistent with the X-ray results. Interpretation of the 1H and 13C NMR spectra in DMSO-d6 has been based on 2D experiments. The calculated GIAO/B3LYP/6-311++G(d,p) magnetic shielding constants have been used to predict 1H and 13C chemical shifts for the optimized structures of (2) and (3).

  19. Molecular Gas and Star Formation in Voids

    CERN Document Server

    Das, M; Iono, D; Honey, M; Ramya, S

    2014-01-01

    We present the detection of molecular gas using CO(1-0) line emission and follow up Halpha imaging observations of galaxies located in nearby voids. The CO(1-0) observations were done using the 45m telescope of the Nobeyama Radio Observatory (NRO) and the optical observations were done using the Himalayan Chandra Telescope (HCT). Although void galaxies lie in the most under dense parts of our universe, a significant fraction of them are gas rich, spiral galaxies that show signatures of ongoing star formation. Not much is known about their cold gas content or star formation properties. In this study we searched for molecular gas in five void galaxies using the NRO. The galaxies were selected based on their relatively higher IRAS fluxes or Halpha line luminosities. CO(1--0) emission was detected in four galaxies and the derived molecular gas masses lie between (1 - 8)E+9 Msun. The H$\\alpha$ imaging observations of three galaxies detected in CO emission indicates ongoing star formation and the derived star forma...

  20. Void formation in ODS EUROFER produced by hot isostatic pressing

    Energy Technology Data Exchange (ETDEWEB)

    Ortega, Y.; Monge, M.A.; Munoz, A.; Leguey, T.; Pareja, R. [Madrid Univ. Carlos-3, Dept. de Fisica (Spain); Castro, V. de [Oxford Univ., Dept. of Materials (United Kingdom)

    2007-07-01

    Full text of publication follows: An obstacle in the development of oxide dispersion strengthened (ODS) steels for structural applications in fusion reactors is the toughness lack of the material produced by powder metallurgy and consolidated by hot isostatic pressing (HIP). In particular, ODS EUROFER steel with Y{sub 2}O{sub 3} particles appears to exhibit poor impact properties. To asses the capabilities of this material, it is necessary elucidate if its failure is an inherent characteristic of the production process that can not be mitigated by normalizing and tempering treatments. In order to investigate this particular point, the evolution of the structural defects retained in the ODS material during isochronal annealing has been probed by positron annihilation spectroscopy. The present study has been performed on bail milled EUROFER powders consolidated by HIP, containing 0.25 wt % Y{sub 2}O{sub 3} and without Y{sub 2}O{sub 3}. For comparison, un-milled EUROFER powder consolidated under identical conditions, and as-received EUROFER97 plate produced by Boehler AG have been also investigated. Samples from these four materials were isochronally annealed for 90 min up to 1323 K. Materials produced from milled powders had a longer positron lifetime than the one produced from un-milled powder or the EUROFER plate. In the material containing Y{sub 2}O{sub 3}, i.e. in ODS EUROFER, annealing above 723 K produced a continuous increase in the mean positron lifetime <{tau}> up to reach a maximum value of 208 ps after annealing at 1223 K. A similar annealing behavior was observed for Y{sub 2}O{sub 3}-free milled EUROFER (milled EUROFER), but the <{tau}> value steeply changed from {approx}160 ps at 823 K to {approx}200 ps after annealing at 1023 K. Subsequent anneals above this temperature produced meaningless changes in <{tau}>. The <{tau}> increase in milled EUROFER was accompanied by the intensity increase of a lifetime component of {approx}360 ps that is characteristic

  1. Study on void fraction distribution in the moderator cell of Cold Neutron Source systems in China Advanced Research Reactor

    Science.gov (United States)

    Li, Liangxing; Li, Huixiong; Hu, Jinfeng; Bi, Qincheng; Chen, Tingkuan

    2007-04-01

    A physical model is developed for analyzing and evaluating the void fraction profiles in the moderator cell of the Cold Neutron Source (CNS) of the China Advanced Research Reactor (CARR), which is now constructing in the China Institute of Atomic Energy (CIAE). The results derived from the model are compared with the related experimental data and its propriety is verified. The model is then used to explore the influence of various factors, including the diameter of boiling vapor bubbles, liquid density, liquid viscosity and the total heating power acted on the moderator cell, on the void fraction profiles in the cell. The results calculated with the present model indicate that the void fraction in the moderator cell increases linearly with heating power, and increases with the liquid viscosity, but decreases as the size of bubbles increases, and increases linearly with heating power. For the case where hydrogen is being used as a moderator, calculation results show that the void fraction in the moderator cell may be less than 30%, which is the maximum void fraction permitted from the nuclear physics point of view. The model and the calculation results will help to obtain insight of the mechanism that controls the void fraction distribution in the moderator cell, and provide theoretical supports for the moderator cell design.

  2. Ab initio calculation of the crystalline structure and IR spectrum of polymers: nylon 6 polymorphs.

    Science.gov (United States)

    Quarti, Claudio; Milani, Alberto; Civalleri, Bartolomeo; Orlando, Roberto; Castiglioni, Chiara

    2012-07-19

    State-of-the-art computational methods in solid-state chemistry were applied to predict the structural and spectroscopic properties of the α and γ crystalline polymorphs of nylon 6. Density functional theory calculations augmented with an empirical dispersion correction (DFT-D) were used for the optimization of the two different crystal structures and of the isolated chains, characterized by a different regular conformation and described as one-dimensional infinite chains. The structural parameters of both crystalline polymorphs were correctly predicted, and new insight into the interplay of conformational effects, hydrogen bonding, and van der Waals interactions in affecting the properties of the crystal structures of polyamides was obtained. The calculated infrared spectra were compared to experimental data; based on computed vibrational eigenvectors, assignment of the infrared absorptions of the two nylon 6 polymorphs was carried out and critically analyzed in light of previous investigations. On the basis of a comparison of the computed and experimental IR spectra, a set of marker bands was identified and proposed as a tool for detecting and quantifying the presence of a given polymorph in a real sample: several marker bands employed in the past were confirmed, whereas some of the previous assignments are criticized. In addition, some new marker bands are proposed. The results obtained demonstrate that accurate computational techniques are now affordable for polymers characterization, opening the way to several applications of ab initio modeling to the study of many families of polymeric materials.

  3. Galaxy and Mass Assembly (GAMA): fine filaments of galaxies detected within voids

    OpenAIRE

    Alpaslan, Mehmet; Robotham, Aaron S G; Obreschkow, Danail; Penny, Samantha; Driver, Simon; Norberg, Peder; Brough, Sarah; Brown, Michael; Cluver, Michelle; Holwerda, Benne; Hopkins, Andrew M; van Kampen, Eelco; Kelvin, Lee S; Lara-Lopez, Maritza A.; Liske, Jochen

    2014-01-01

    Based on data from the Galaxy and Mass Assembly (GAMA) survey, we report on the discovery of structures that we refer to as ‘tendrils’ of galaxies: coherent, thin chains of galaxies that are rooted in filaments and terminate in neighbouring filaments or voids. On average, tendrils contain six galaxies and span 10 h−1 Mpc. We use the so-called line correlation function to prove that tendrils represent real structures rather than accidental alignments. We show that voids found in the Sloan Digi...

  4. CALCMIN - an EXCEL™ Visual Basic application for calculating mineral structural formulae from electron microprobe analyses

    Science.gov (United States)

    Brandelik, Andreas

    2009-07-01

    CALCMIN, an open source Visual Basic program, was implemented in EXCEL™. The program was primarily developed to support geoscientists in their routine task of calculating structural formulae of minerals on the basis of chemical analysis mainly obtained by electron microprobe (EMP) techniques. Calculation programs for various minerals are already included in the form of sub-routines. These routines are arranged in separate modules containing a minimum of code. The architecture of CALCMIN allows the user to easily develop new calculation routines or modify existing routines with little knowledge of programming techniques. By means of a simple mouse-click, the program automatically generates a rudimentary framework of code using the object model of the Visual Basic Editor (VBE). Within this framework simple commands and functions, which are provided by the program, can be used, for example, to perform various normalization procedures or to output the results of the computations. For the clarity of the code, element symbols are used as variables initialized by the program automatically. CALCMIN does not set any boundaries in complexity of the code used, resulting in a wide range of possible applications. Thus, matrix and optimization methods can be included, for instance, to determine end member contents for subsequent thermodynamic calculations. Diverse input procedures are provided, such as the automated read-in of output files created by the EMP. Furthermore, a subsequent filter routine enables the user to extract specific analyses in order to use them for a corresponding calculation routine. An event-driven, interactive operating mode was selected for easy application of the program. CALCMIN leads the user from the beginning to the end of the calculation process.

  5. Sub-micron free-standing metal slabs with dielectric nano-voids of arbitrary shapes embedded beneath atomically-flat surface.

    Science.gov (United States)

    Kho, Kiang Wei; Shen, Zexiang; Olivo, Malini

    2011-05-23

    Thin metal slabs with plasmonic nano-voids buried within the skin depth (slab. By artificially varying the topography of the capping metal surface from ultra-smooth to moderately-rough, we show structural symmetricity in a nano-void-metal system can render the overall plasmonic responses becoming profoundly influenced by the surface smoothness. The current fabrication technique is thus of primary importance to the preparation of any kind of smooth nano-void-passivated metal slabs.

  6. Numerical study of photon migration in the presence of a void region using the radiative transfer and diffusion equations

    Science.gov (United States)

    Miyakawa, Erina; Fujii, Hiroyuki; Hattori, Kiyohito; Tatekura, Yuki; Kobayashi, Kazumichi; Watanabe, Masao

    2016-12-01

    Diffuse optical tomography (DOT), which is still under development, has a potential to enable non-invasive diagnoses of thyroid cancers in the human neck using the near-infrared light. This modality needs a photon migration model because scattered light is used. There are two types of photon migration models: the radiative transport equation (RTE) and diffusion equation (DE). The RTE can describe photon migration in the human neck with accuracy, while the DE enables an efficient calculation. For developing the accurate and efficient model of photon migration, it is crucial to investigate a condition where the DE holds in a scattering medium including a void region under the refractive-index mismatch at the void boundary because the human neck has a trachea (void region) and the refractive indices are different between the human neck and trachea. Hence, in this paper, we compare photon migration using the RTE with that using the DE in the medium. The numerical results show that the DE is valid under the refractive-index match at the void boundary even though the void region is near the source and detector positions. Under the refractive-index mismatch at the boundary, the numerical results using the DE disagree with those using the RTE when the void region is near the source and detector positions. This is probably because the anisotropy of the light scattering remains around the void boundary.

  7. Void lattice formation in electron irradiated CaF{sub 2}: Statistical analysis of experimental data and cellular automata simulations

    Energy Technology Data Exchange (ETDEWEB)

    Zvejnieks, G., E-mail: guntars@latnet.lv; Merzlyakov, P.; Kuzovkov, V.N.; Kotomin, E.A.

    2016-02-01

    Calcium fluoride (CaF{sub 2}) is an important optical material widely used in both microlithography and deep UV windows. It is known that under certain conditions electron beam irradiation can create therein a superlattice consisting of vacancy clusters (called a void lattice). The goal of this paper is twofold. Firstly, to perform a quantitative analysis of experimental TEM images demonstrating void lattice formation, we developed two distinct image filters. As a result, we can easily calculate vacancy concentration, vacancy cluster distribution function as well as average distances between defect clusters. The results for two suggested filters are similar and demonstrate that experimental void cluster growth is accompanied by a slight increase of the void lattice constant. Secondly, we proposed a microscopic model that allows us to reproduce a macroscopic void ordering, in agreement with experimental data, and to resolve existing theoretical and experimental contradictions. Our computer simulations demonstrate that macroscopic void lattice self-organization can occur only in a narrow parameter range. Moreover, we studied the kinetics of a void lattice ordering, starting from an initial disordered stage, in a good agreement with the TEM experimental data.

  8. Nonlocal plasticity effects on interaction of different size voids

    DEFF Research Database (Denmark)

    Tvergaard, Viggo; Niordson, Christian Frithiof

    2004-01-01

    A nonlocal elastic-plastic material model is used to show that the rate of void growth is significantly reduced when the voids are small enough to be comparable with a characteristic material length. For a very small void in the material between much larger voids the competition between...... an increased growth rate due to the stress concentrations around the larger voids and a reduced growth rate due to the nonlocal effects is studied. The analyses are based on an axisymmetric unit cell model with special boundary conditions, which allow for a relatively simple investigation of a full three...

  9. The Mechanism of Hydrogen-facilitating Initiation of Voids

    Institute of Scientific and Technical Information of China (English)

    褚武扬; 蒋兴钢; 肖纪美

    1994-01-01

    By combining the hydrogen-induced local plastic deformation theory with the decohesive theory and the hydrogen pressure theory, a new mechanism of hydrogen-facilitating initiation of voids has been proposed. Through facilitating the local plastic deformation and reducing the cohesive strength, hydrogen promotes both initiating a nanocrack and blunting the nanocrack into a void, resulting in hydrogen-promoting initiation of the void. On the other hand, hydrogen can enhance the stability of the void through reducing the cohesive strength and forming a hydrogen pressure in the void.

  10. Marsh canopy leaf area and orientation calculated for improved marsh structure mapping

    Science.gov (United States)

    Ramsey III, Elijah W.; Rangoonwala, Amina; Jones, Cathleen E.; Bannister, Terri

    2015-01-01

    An approach is presented for producing the spatiotemporal estimation of leaf area index (LAI) of a highly heterogeneous coastal marsh without reliance on user estimates of marsh leaf-stem orientation. The canopy LAI profile derivation used three years of field measured photosynthetically active radiation (PAR) vertical profiles at seven S. alterniflora marsh sites and iterative transform of those PAR attenuation profiles to best-fit light extinction coefficients (KM). KM sun zenith dependency was removed obtaining the leaf angle distribution (LAD) representing the average marsh orientation and the LAD used to calculate the LAI canopy profile. LAI and LAD reproduced measured PAR profiles with 99% accuracy and corresponded to field documented structures. LAI and LAD better reflect marsh structure and results substantiate the need to account for marsh orientation. The structure indexes are directly amenable to remote sensing spatiotemporal mapping and offer a more meaningful representation of wetland systems promoting biophysical function understanding.

  11. Theoretical calculations on structural and electronic properties of BGaAsBi alloys

    Science.gov (United States)

    Aslan, Metin; Yalcin, Battal G.; Ustundag, Mehmet; Bagci, Sadik

    2015-11-01

    The structural and electronic properties of cubic B x Ga1- x As1- y Bi y alloys with bismuth (Bi) concentration of 0.0625, 0.125, 0.1875 and 0.25 are studied with various boron (B) compositions by means of density functional theory (DFT) within the Wu-Cohen (WC) exchange correlation potential based on generalized gradient approximation (GGA). For all studied alloy structures, we have implemented geometric optimization before the volume optimization calculations. The obtained equilibrium lattice constants and band gap of studied quaternary alloys are investigated for the first time in literature. While the lattice constant behavior changes linearly with boron concentration, increasing small amount of bismuth concentration alter the lattice constant nonlinearly. The present calculation shows that the band gap decreases with increasing bismuth concentration and direct band gap semiconductor alloy became an indirect band gap with increasing boron concentration. From the band offset calculation we have shown that increasing B and Bi concentration in host GaAs reduced the valance band offset in a heterostructure formed by GaAs and studied alloys.

  12. Electronic Structure of Cu(tmdt2 Studied with First-Principles Calculations

    Directory of Open Access Journals (Sweden)

    Kiyoyuki Terakura

    2012-08-01

    Full Text Available We have studied the electronic structure of Cu(tmdt2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(− band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt2 and Cu(dmdt2.

  13. A functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    CERN Document Server

    Seiler, Christian

    2016-01-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG-flow is organized in the energy-domain rather than in k-space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band-structure, such as disordered metals or molecules. The energy-domain FRG ({\\epsilon}FRG) presented here accounts for Fermi-liquid corrections to quasi-particle energies and particle-hole excitations. It goes beyond the state of the art GW-BSE, because in {\\epsilon}FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on...

  14. Structural and electronic phase transitions of ThS2 from first-principles calculations

    Science.gov (United States)

    Guo, Yongliang; Wang, Changying; Qiu, Wujie; Ke, Xuezhi; Huai, Ping; Cheng, Cheng; Zhu, Zhiyuan; Chen, Changfeng

    2016-10-01

    Thorium and its compounds have received considerable attention in recent years due to the renewed interest in developing the thorium fuel cycle as an alternative nuclear energy technology. There is pressing current need to explore the physical properties essential to the fundamental understanding and practical application of these materials. Here we report on a computational study of thorium disulfide (ThS2), which plays an important role in the thorium fuel reprocessing cycle. We have employed the density functional theory and evolutionary structure search methods to determine the crystal structures, electronic band structures, phonon dispersions and density of states, and thermodynamic properties of ThS2 under various pressure and temperature conditions. Our calculations identify several crystalline phases of ThS2 and a series of structural phase transitions induced by pressure and temperature. The calculated results also reveal electronic phase transitions from the semiconducting state in the low-pressure phases of ThS2 in the P n m a and F m 3 ¯m symmetry to the metallic state in the high-pressure phases of ThS2 in the P n m a and I 4 /m m m symmetry. These results explain the experimental observation of the thermodynamic stability of the P n m a phase of ThS2 at the ambient conditions and a pressure-induced structural phase transition in ThS2 around 40 GPa. Moreover, the present study reveals considerable additional information on the structural and electronic properties of ThS2 in a wide range of pressure and temperature. Such information provides key insights into the fundamental material behavior and the underlying mechanisms that lay the foundation for further exploration and application of ThS2.

  15. MATHEMATICAL AND INFORMATION SUPPORT FOR CALCULATION AND DESIGN OF TUBE GAS HEATERS LOCATED IN STRUCTURES

    Directory of Open Access Journals (Sweden)

    CHORNOMORETS H. Y.

    2016-02-01

    Full Text Available Raising of problem. For the design and construction of tube gas heaters in building structures to need solve the problems of analysis and synthesis of such heating system. The mathematical model of this system is consists of: mathematical model of the tube gas heater, mathematical model of heat distribution in the building structure and corresponding boundary conditions. To solve the tasks of analysis and synthesis must be appropriate mathematical and information support. Purpose. The purpose of this paper is to describe the developed mathematical and information support that solve the problems of analysis and synthesis of heating systems with gas tube heaters, located in building constructions.Conclusion. Mathematical support includes the development of algorithms and software for the numerical solution of problems analysis and synthesis heating system. Information support includes all the necessary parameters characterizing the thermal properties of materials which used in the heating system, and the parameters characterizing the heat exchange between the coolant and components of the heating system. It was developed algorithms for solving problems of analysis and synthesis heating system with tube gas heater located in structures to use evolutionary search algorithm and software. It was made experimental study and was obtained results allow to calculate the heat transfer from the gas-air mixture to the boundary surface of the building structure. This results and computation will provide full information support for solving problems of analysis and synthesis of the heating system. Was developed mathematical and software support, which allows to solve the problems of analysis and synthesis heating systems with gas tube heaters, located in building structures. Tube gas heaters located in the building structures allows with small capital expenditures to provide space heating. Is necessary to solve the problems of analysis (calculation and

  16. Void Coalescence Processes Quantified through Atomistic and Multiscale Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rudd, R E; Seppala, E T; Dupuy, L M; Belak, J

    2005-12-31

    Simulation of ductile fracture at the atomic scale reveals many aspects of the fracture process including specific mechanisms associated with void nucleation and growth as a precursor to fracture and the plastic deformation of the material surrounding the voids and cracks. Recently we have studied void coalescence in ductile metals using large-scale atomistic and continuum simulations. Here we review that work and present some related investigations. The atomistic simulations involve three-dimensional strain-controlled multi-million atom molecular dynamics simulations of copper. The correlated growth of two voids during the coalescence process leading to fracture is investigated, both in terms of its onset and the ensuing dynamical interactions. Void interactions are quantified through the rate of reduction of the distance between the voids, through the correlated directional growth of the voids, and through correlated shape evolution of the voids. The critical inter-void ligament distance marking the onset of coalescence is shown to be approximately one void radius based on the quantification measurements used, independent of the initial separation distance between the voids and the strain-rate of the expansion of the system. No pronounced shear flow is found in the coalescence process.

  17. Voiding dysfunction in children aged five to 15 years

    Directory of Open Access Journals (Sweden)

    Karaklajić Dragana

    2004-01-01

    Full Text Available Voiding dysfunction in children was analyzed in 91 patients in a period from January 1st to October 1st 1998. Most of the patients had functional voiding disorder (92.31%, and only 7.69% manifested monosymptomatic night enuresis. The number of girls was bigger in the group of patients with voiding dysfunction while the boys were predominant in the group with mono-symptomatic nocturnal enuresis. More than a half of children with functional voiding disorder had repeated urinal infections (58.23%, incontinence (93.49%, need for urgent voiding (68.13%, and vesicoureteral reflux (47.61%. The most common type of voiding dysfunction was urge syndrome/urge incontinence. The incidence of dysfunctional voiding disorder was more often in children with scaring changes of kidney which were diagnosed by static scintigraphy.

  18. Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation

    Science.gov (United States)

    Correa, J. D.; Cisternas, E.

    2016-09-01

    By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moiré patterns observed in theoretical STM images.

  19. Calculated electronic and magnetic structure of screw dislocations in alpha iron

    Energy Technology Data Exchange (ETDEWEB)

    Odbadrakh, K.; Rusanu, A.; Stocks, G. Malcolm; Samolyuk, G. D.; Eisenbach, M.; Wang, Yang; Nicholson, D. M.

    2011-01-01

    Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated local moments using the locally self-consistent multiple scattering (LSMS) method for a supercell containing a screw-dislocation quadrupole. Finite size effects are found to be significant indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations points to a need to study individual dislocations from first principles just as they appear amid surrounding atoms in large-scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in subvolumes of large atomic configurations generated in the course of classical molecular dynamics simulation of dislocationdynamics is discussed.

  20. Calculated electronic and magnetic structure of screw dislocations in alpha iron

    Energy Technology Data Exchange (ETDEWEB)

    Odbadrakh, Khorgolkhuu [ORNL; Rusanu, Aurelian [ORNL; Stocks, George Malcolm [ORNL; Samolyuk, German D [ORNL; Eisenbach, Markus [ORNL; Wang, Yang Nmn [ORNL; Nicholson, Don M [ORNL

    2011-01-01

    Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated local moments using the locally self-consistent multiple scattering (LSMS) method for a supercell containing a screw-dislocation quadrupole. Finite size effects are found to be significant indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations points to a need to study individual dislocations from first principles just as they appear amid surrounding atoms in large-scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in subvolumes of large atomic configurations generated in the course of classical molecular dynamics simulation of dislocation dynamics is discussed. VC2011 American Institute of Physics. [doi:10.1063/1.3562217

  1. Calculation of Limits of Fire Resistance for Structures with Fire Retardant Coating

    Directory of Open Access Journals (Sweden)

    Krivtcov Artem

    2016-01-01

    Full Text Available This article is devoted to fireproof processing of steel structures. The main task is to consider different types of sections of rod elements and to choose the most effective section for a steel column from the point of view of fire protection. For the solution of this task the steel columns with various cross sections working in identical entry conditions were considered. All necessary calculations for all types of sections were carried out. Results of calculations were presented in the summary table according to which the comparative analysis was made. At the end of work the conclusion that the compound section from four equal corners is the most effective from the point of view of fire protection.

  2. Temperature Histories of Structural Steel Welds Calculated Using Solidification-Boundary Constraints

    Science.gov (United States)

    Lambrakos, S. G.

    2016-09-01

    Temperature histories of structural steel deep-penetration welds are presented, which are calculated using numerical-analytical basis functions and solidification-boundary constraints. These weld temperature histories can be adopted as input data to various types of computational procedures, which include numerical models for prediction of solid-state phase transformations and mechanical response. In addition, these temperature histories can be used parametrically for inverse thermal analysis of welds corresponding to other welding processes whose process conditions are within similar regimes. The present study applies an inverse thermal analysis procedure that uses three-dimensional constraint conditions whose two-dimensional projections are mapped within transverse cross sections of experimentally measured solidification boundaries. In addition, the present study uses experimentally measured estimates of the heat effect zone edge to examine the consistency of calculated temperature histories for steel welds.

  3. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2002-01-01

    Full Text Available Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

  4. Electronic structure and electric field gradient calculations for the Zr{sub 2}Ni intermetallic compound

    Energy Technology Data Exchange (ETDEWEB)

    Umicevic, A.; Belosevic-Cavor, J.; Koteski, V.; Cekic, B.; Ivanovski, V. [Inst. of Nuclear Sciences Vinca, Lab. for Nuclear and Plasma Physics, Belgrade (Yugoslavia)

    2009-09-15

    A detailed theoretical study of the structure and electric field gradients (EFG) of the Zr{sub 2}Ni compound is presented. Using all-electron augmented plane waves plus local orbitals formalism, the equilibrium volume, bulk modulus, and EFGs at both non-equivalent crystallographic positions, Zr and Ni, are calculated. The possible mechanism of formation of the EFGs at both sites are analyzed and discussed. We have also performed supercell calculations with Cd and Ta impurities. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Cd and Ta probe atoms in the time-differential perturbed angular correlation measurements of this compound. (orig.)

  5. Calculation of the electron structure of vacancies and their compensated states in III-VI semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Mehrabova, M. A., E-mail: Mehrabova@mail.ru; Madatov, R. S. [Azerbaijan National Academy of Sciences, Institute of Radiation Problems (Azerbaijan)

    2011-08-15

    The Green's functions theory and the bond-orbital model are used as a basis for calculations of the electron structure of local defects-specifically, vacancies and their compensated states in III-VI semiconductors. The energy levels in the band gap are established, and the changes induced in the electron densities in the GaS, GaSe, and InSe semiconductors by anion and cation vacancies and their compensated states are calculated. It is established that, if a vacancy is compensated by an atom of an element from the same subgroup with the same tetrahedral coordination and if the ionic radius of the compensating atom is smaller than that of the substituted atom, the local levels formed by the vacancy completely disappear. It is shown that this mechanism of compensation of vacancies provides a means not only for recovering the parameters of the crystal, but for improving the characteristics of the crystal as well.

  6. Electronic structure, lattice dynamics and thermoelectric properties of silicon nanosphere-nanoribbon layered structure from first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Peng-Xian, E-mail: pengxian_lu@haut.edu.cn; Xia, Yi

    2017-05-01

    How to further optimize the thermoelectric figure of merit of silicon (Si) nanostructure? Constructing the layered structure composed of two different Si nano morphologies should be viewed an effective approach. The figure of merit of the layered structure could be further optimized by tuning the different contribution from the composed nano morphologies on the electron and phonon transport. In order to reveal the thermoelectric transport mechanism, the electronic structure, the lattice dynamics and the thermoelectric properties of Si nanosphere, Si nanoribbon and the layered structure composed of the two nano morphologies were investigated through first-principles calculation, lattice dynamics simulation and Boltzmann transport theory. The results suggest that the figure of merit of the layered structure is improved significantly in whole although its specific thermoelectric parameters are unsatisfactory as compared to the single nano morphologies. Therefore we provide a complete understanding on the thermoelectric transport of the layered structure and an effective route to further optimize the figure of merit of Si nanostructure.

  7. New crystal structure prediction of fully hydrogenated borophene by first principles calculations

    CERN Document Server

    Wang, Zhi-Qiang; Wang, Hui-Qiong; Feng, Yuan Ping; Zheng, Jin-Cheng

    2016-01-01

    We have studied the structure stability, band structures and mechanical properties of fully hydrogenated borophene (borophane) with different configurations by first principles calculations. Comparing with the Chair-like borophane (C-boropane) that has been reported in literature, we obtained four new conformers with much lower total-energy. The most stable one, Washboard-like borophane (W-borophane), has energy difference about 113.41 meV/atom lower than C-borophane. In W-borophane, B atoms are staggered by zigzag mode along the a direction, and staggered by up and down wrinkle mode along the b direction. Furthermore, we examined the dynamical stability of borophane conformers by calculating phonon dispersions. For the five conformers, no imaginary frequencies along the high-symmetry directions of the Brillouin zone were found, indicating that the five conformers are all dynamically stable. In addition, the band structures of the five conformers all show a Dirac cone along {\\Gamma}-Y or {\\Gamma}-X direction....

  8. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hao Xianfeng [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Wu Zhijian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Xu Yuanhui [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Zhou Defeng [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Liu Xiaojuan [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2007-05-16

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB{sub 2} (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB{sub 2} might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

  9. Structural, mechanical and vibrational study of uranyl silicate mineral soddyite by DFT calculations

    Science.gov (United States)

    Colmenero, Francisco; Bonales, Laura J.; Cobos, Joaquín; Timón, Vicente

    2017-09-01

    Uranyl silicate mineral soddyite, (UO2)2(SiO4)·2(H2O), is a fundamental component of the paragenetic sequence of secondary phases that arises from the weathering of uraninite ore deposits and corrosion of spent nuclear fuel. In this work, soddyite was studied by first principle calculations based on the density functional theory. As far as we know, this is the first time that soddyite structure is determined theoretically. The computed structure of soddyite reproduces the one determined experimentally by X-Ray diffraction (orthorhombic symmetry, spatial group Fddd O2; lattice parameters a = 8.334 Å, b = 11.212 Å; c = 18.668 Å). Lattice parameters, bond lengths, bond angles and X-Ray powder pattern were found to be in very good agreement with their experimental counterparts. Furthermore, the mechanical properties were obtained and the satisfaction of the Born conditions for mechanical stability of the structure was demonstrated by means of calculations of the elasticity tensor. The equation of state of soddyite was obtained by fitting lattice volumes and pressures to a fourth order Birch-Murnahan equation of state. The Raman spectrum was also computed by means of density functional perturbation theory and compared with the experimental spectrum obtained from a natural soddyite sample. The results were also found in agreement with the experimental data. A normal mode analysis of the theoretical spectra was carried out and used in order to assign the main bands of the Raman spectrum.

  10. Infrared spectral evidence and DFT calculations of hydrogen-bonding and molecular structures of acetogenins

    Science.gov (United States)

    Afonso, Sabrina; Silva, Fabiano B.; Silva, Arnaldo F.; Scarminio, Ieda S.; Bruns, Roy E.

    2017-02-01

    FTIR spectra have been measured for 31 different five component - simplex centroid design solvent mixture extracts of shaded and sun-exposed Annonaceous leaves harvested in all four seasons. The spectral frequencies are characteristic of anonnaceous acetogenins known to be a major component of these leaves. Osbnd H stretching spectral bands in the 3100-3600 cm-1 region provide evidence of notable intensity changes for the shaded and sun-exposed leaves. Chemometric principal component analysis involving 264 spectra show that shaded samples tend to have more intense Osbnd H stretching bands than those grown in the sun. B3LYP density functional calculations indicate significant Osbnd H stretching band changes in this region owing to hydrogen bond formation. Weak Osbnd H intensity enhancements, around 40 km mol-1, occur when an Osbnd H group forms a hydrogen bond with the oxygen atom of an adjacent tetrahydrofuran ring oxygen atom. Much more intense enhancements, 400-500 km mol-1, are predicted to occur for acetogenins with two tetrahydrofuran rings for which the Osbnd H group hydrogen bonds with its fartherest removed tetrahydrofuran ring oxygen. Whereas weak or moderate H-bond stretching intensities are obtained for acetogenins with slightly bent carbon chain structures the strongest hydrogen bond intensities are calculated for molecules with a 45° V-type backbone structure. These important structural modifications as well as significant changes in bond lengths and angles owing to hydrogen bonding are detailed.

  11. Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se

    Energy Technology Data Exchange (ETDEWEB)

    Rameshkumar, S.; Jayalakshmi, V., E-mail: karthikajayam@yahoo.co.in [Department of Physics, SRM University, Ramapuram Campus, Chennai – 600089 (India); Jaiganesh, G. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102 (India); Palanivel, B. [Department of Physics, Pondicherry Engineering College, Puducherry – 605014 (India)

    2015-06-24

    The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.

  12. A novel Gaussian-Sinc mixed basis set for electronic structure calculations

    Science.gov (United States)

    Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

    2015-08-01

    A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree-Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the "localized" and "delocalized" regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the "delocalized" regions and the atom-centered Gaussian functions are used to represent the "localized" regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definable and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree-Fock energies for atoms up to neon, the diatomic systems H2, O2, and N2, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.

  13. Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

    Energy Technology Data Exchange (ETDEWEB)

    Barton, Dennis; König, Carolin; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster (Germany)

    2014-10-28

    The vibrational coarse structure and the band shapes of electronic absorption spectra are often dominated by just a few molecular vibrations. By contrast, the simulation of the vibronic structure even in the simplest theoretical models usually requires the calculation of the entire set of normal modes of vibration. Here, we exploit the idea of the mode-tracking protocol [M. Reiher and J. Neugebauer, J. Chem. Phys. 118, 1634 (2003)] in order to directly target and selectively calculate those normal modes which have the largest effect on the vibronic band shape for a certain electronic excitation. This is achieved by defining a criterion for the importance of a normal mode to the vibrational progressions in the absorption band within the so-called “independent mode, displaced harmonic oscillator” (IMDHO) model. We use this approach for a vibronic-structure investigation for several small test molecules as well as for a comparison of the vibronic absorption spectra of a truncated chlorophyll a model and the full chlorophyll a molecule. We show that the method allows to go beyond the often-used strategy to simulate absorption spectra based on broadened vertical excitation peaks with just a minimum of computational effort, which in case of chlorophyll a corresponds to about 10% of the cost for a full simulation within the IMDHO approach.

  14. Simplified calculation of structure-borne sound from an active machine component on a supporting substructure

    Science.gov (United States)

    Moorhouse, A. T.

    2007-04-01

    The background to the work is the increasing interest in virtual acoustic prototypes, and the need to predict sound pressure radiated from machines without having to assemble them physically. The focus of the paper is on structure-borne sound, and the objective is to investigate ways of simplifying the calculation of contact forces between a vibro-acoustically active component and its passive supporting structure. An analysis shows the importance of the singular values of the mobility matrices in determining the error due to simplifications. Errors are also analysed using Monte Carlo simulations for the case of an electric motor installed on a machine frame. The results show that at frequencies above the first anti-resonance, the off-diagonal elements of the source mobility matrix can be neglected. However, at lower frequencies no such simplification is possible. A hybrid mobility matrix is therefore proposed: at high frequencies it is diagonal, consisting of measured point mobilities, and at low frequencies the entire matrix is calculated using a simple rigid mass-stiffness model. Only point mobilities need to be measured rather than a full set of point and transfer mobilities, giving a significant reduction in measurement and data handling. Validation measurements show that the contact forces calculated using the hybrid matrix are, if anything, more accurate than those based on a purely measured matrix. It is argued that this is because the mass model is more robust than measured mobilities for this type of behaviour, being based on radii of inertia and mass only. It is noted that the conclusions are likely to apply to other structure-borne sound sources because of general similarities in low-frequency behaviour.

  15. Thermochemical properties and contribution groups for ketene dimers and related structures from theoretical calculations.

    Science.gov (United States)

    Morales, Giovanni; Martínez, Ramiro

    2009-07-30

    This research's main goals were to analyze ketene dimers' relative stability and expand group additivity value (GAV) methodology for estimating the thermochemical properties of high-weight ketene polymers (up to tetramers). The CBS-Q multilevel procedure and statistical thermodynamics were used for calculating the thermochemical properties of 20 cyclic structures, such as diketenes, cyclobutane-1,3-diones, cyclobut-2-enones and pyran-4-ones, as well as 57 acyclic base compounds organized into five groups. According to theoretical heat of formation predictions, diketene was found to be thermodynamically favored over cyclobutane-1,3-dione and its enol-tautomeric form (3-hydroxycyclobut-2-enone). This result did not agree with old combustion experiments. 3-Hydroxycyclobut-2-enone was found to be the least stable dimer and its reported experimental detection in solution may have been due to solvent effects. Substituted diketenes had lower stability than substituted cyclobutane-1,3-diones with an increased number of methyl substituents, suggesting that cyclobutane-1,3-dione type dimers are the major products because of thermodynamic control of alkylketene dimerization. Missing GAVs for the ketene dimers and related structures were calculated through linear regression on the 57 acyclic base compounds. Corrections for non next neighbor interactions (such as gauche, eclipses, and internal hydrogen bond) were needed for obtaining a highly accurate and precise regression model. To the best of our knowledge, the hydrogen bond correction for GAV methodology is the first reported in the literature; this correction was correlated to MP2/6-31Gdagger and HF/6-31Gdagger derived geometries to facilitate its application. GAVs assessed by the linear regression model were able to reproduce acyclic compounds' theoretical thermochemical properties and experimental heat of formation for acetylacetone. Ring formation and substituent position corrections were calculated by consecutively

  16. Molecular structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Belyakov, Alexander V.; Nikolaenko, Kirill O.; Davidovich, Pavel B.; Ivanov, Anatolii D.; Garabadzhiu, Alexander V.; Rykov, Anatolii N.; Shishkov, Igor F.

    2017-03-01

    The molecular structure of isatin, indole-2,3-dione, was studied by gas-phase electron diffraction (GED) and quantum chemical calculations (M062X and MP2 methods with aug-cc-pVTZ basis set). The best fit of the experimental scattering intensities (R-factor = 4.4%) was obtained for a molecular model of Cs symmetry. The structure of the benzene ring deviates from a regular hexagon due to the adjacent pyrrole heterocycle. The small differences between similar geometric parameters were constrained at the values calculated at the M062X level. The experimental structural parameters agree well with the results of theoretical calculations. The bonds in the benzene moiety are in agreement with their standard values. The (Odbnd)Csbnd C(dbnd O) carbon-carbon bond of the pyrrole moiety (1.573(7) Å) is remarkably lengthened in comparison with standard C(sp2)sbnd C(sp2) value, 1.425(11) Å for N-methylpyrrole. According to NBO analysis of isatin, glyoxal and pyrrole-2,3-dione molecules this lengthening cannot be attributed to the steric interactions of Cdbnd O bonds alone and is, mainly, due to the electrostatic repulsion and hyperconjugation that is delocalization of oxygen lone pairs of π-type into the corresponding carbon-carbon antibonding orbital, nπ(O) → σ∗(Csbnd C). Deletion of σ∗(Csbnd C) orbital followed by subsequent geometry optimization led to shortening of the corresponding Csbnd C bond by 0.06 Å. According to different aromaticity descriptors, aromaticity of benzene moiety of isatin is smaller in comparison with benzene molecule. External magnetic field induces diatropic ring current in benzene moiety of isatin.

  17. The Void Galaxy Survey: Galaxy Evolution and Gas Accretion in Voids

    Science.gov (United States)

    Kreckel, Kathryn; van Gorkom, Jacqueline H.; Beygu, Burcu; van de Weygaert, Rien; van der Hulst, J. M.; Aragon-Calvo, Miguel A.; Peletier, Reynier F.

    2016-10-01

    Voids represent a unique environment for the study of galaxy evolution, as the lower density environment is expected to result in shorter merger histories and slower evolution of galaxies. This provides an ideal opportunity to test theories of galaxy formation and evolution. Imaging of the neutral hydrogen, central in both driving and regulating star formation, directly traces the gas reservoir and can reveal interactions and signs of cold gas accretion. For a new Void Galaxy Survey (VGS), we have carefully selected a sample of 59 galaxies that reside in the deepest underdensities of geometrically identified voids within the SDSS at distances of ~100 Mpc, and pursued deep UV, optical, Hα, IR, and HI imaging to study in detail the morphology and kinematics of both the stellar and gaseous components. This sample allows us to not only examine the global statistical properties of void galaxies, but also to explore the details of the dynamical properties. We present an overview of the VGS, and highlight key results on the HI content and individually interesting systems. In general, we find that the void galaxies are gas rich, low luminosity, blue disk galaxies, with optical and HI properties that are not unusual for their luminosity and morphology. We see evidence of both ongoing assembly, through the gas dynamics between interacting systems, and significant gas accretion, seen in extended gas disks and kinematic misalignments. The VGS establishes a local reference sample to be used in future HI surveys (CHILES, DINGO, LADUMA) that will directly observe the HI evolution of void galaxies over cosmic time.

  18. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

    Directory of Open Access Journals (Sweden)

    Yajiang Hao

    2015-07-01

    Full Text Available We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.

  19. Ab initio calculation of the spectrum and structure of $^{16}$O

    CERN Document Server

    Epelbaum, Evgeny; Lähde, Timo A; Lee, Dean; Meißner, Ulf-G; Rupak, Gautam

    2013-01-01

    We present ab initio lattice calculations of the low-energy even-parity states of $^{16}$O using chiral nuclear effective field theory. We find good agreement with the empirical energy spectrum, and with the electromagnetic properties and transition rates. For the ground state, we find that the nucleons are arranged in a tetrahedral configuration of alpha clusters. For the first excited spin-0 state, we find that the predominant structure is a square configuration of alpha clusters, with rotational excitations that include the first spin-2 state.

  20. PRELIMINARY STRUCTURAL OPTIMIZATION OF SOME FUMONISIN METABOLITES BY DENSITY FUNCTIONAL THEORY CALCULATION

    Directory of Open Access Journals (Sweden)

    István Bors

    2015-09-01

    Full Text Available Maize (Zea mays L. is often contaminated with Fusarium verticillioides. This harmful fungus produces fumonisins as secondary metabolites. These fumonisins can appear both free and hidden form in planta. The hidden form is usually bound covalently to cereal starch. From the hidden fumonisins, during enzymatic degradation, glycosides are formed, and the fumonisin is further decomposed during a de-esterification step. In this short communication some preliminary DFT calculated structural results which could be useful in the future to help to understand the van der Waals force controlled molecular interactions between these kinds of mycotoxin molecules and enzymes are demonstrated.

  1. Are the program packages for molecular structure calculations really black boxes?

    Directory of Open Access Journals (Sweden)

    ANA MRAKOVIC

    2007-12-01

    Full Text Available In this communication it is shown that the widely held opinion that compact program packages for quantum–mechanical calculations of molecular structure can safely be used as black boxes is completely wrong. In order to illustrate this, the results of computations of equilibrium bond lengths, vibrational frequencies and dissociation energies for all homonuclear diatomic molecules involving the atoms from the first two rows of the Periodic Table, performed using the Gaussian program package are presented. It is demonstrated that the sensible use of the program requires a solid knowledge of quantum chemistry.

  2. Structural Features of Boron-Doped Si(113) Surfaces Simulated by ab initio Calculations

    Institute of Scientific and Technical Information of China (English)

    LIAO Long-Zhong; LIU Zheng-Hui; ZHANG Zhao-Hui

    2008-01-01

    Based on ab initio calculations, boron-doped Si(113) surfaces have been simulated and atomic structures of the surfaces have been proposed. It has been determined that surface features of empty and filled states that are separately localized at pentamers and adatoms indicates a low surface density of B atoms, while it is attributed to heavy doping of B atoms at the second layer that pentamers and adatoms are both present in an image of scanning tunnelling microscopy. B doping at the second layer should be balanced by adsorbed B or Si atoms beside the adatoms and inserted B interstitials below the adatoms.

  3. A Linear Scaling Three Dimensional Fragment Method for Large ScaleElectronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan

    2007-07-26

    We present a novel linear scaling ab initio total energyelectronic structure calculation method, which is simple to implement,easily to parallelize, and produces essentially thesame results as thedirect ab initio method, while it could be thousands of times faster.Using this method, we have studied the dipole moments of CdSe quantumdots, and found both significant bulk and surface contributions. The bulkdipole contribution cannot simply be estimated from the bulk spontaneouspolarization value by a proportional volume factor. Instead it has ageometry dependent screening effect. The dipole moment also produces astrong internal electric field which induces a strong electron holeseparation.

  4. Roundtrip matrix method for calculating the leaky resonant modes of open nanophotonic structures

    DEFF Research Database (Denmark)

    de Lasson, Jakob Rosenkrantz; Kristensen, Philip Trøst; Mørk, Jesper

    2014-01-01

    We present a numerical method for calculating quasi-normal modes of open nanophotonic structures. The method is based on scattering matrices and a unity eigenvalue of the roundtrip matrix of an internal cavity, and we develop it in detail with electromagnetic fields expanded on Bloch modes...... cavities are side-coupled and in-line-coupled to an infinite W1 waveguide and show that the scattering spectrum of these types of cavities can be reconstructed from the complex quasi-normal mode frequency....

  5. Microscopic Calculation of the Inclusive Electron Scattering Structure Function in 16O

    Science.gov (United States)

    Mihaila, Bogdan; Heisenberg, Jochen H.

    2000-02-01

    We calculate the charge form factor and the longitudinal structure function for 16O and compare with the available experimental data, up to a momentum transfer of 4 fm-1. The ground-state correlations are generated using the coupled-cluster [ exp\\(S\\)] method, together with the realistic v18 NN interaction and the Urbana IX three-nucleon interaction. Center-of-mass corrections are dealt with by adding a center-of-mass Hamiltonian to the usual internal Hamiltonian, and by means of a many-body expansion for the computation of the observables measured in the center-of-mass system.

  6. Microscopic calculation of the inclusive electron scattering structure function in O-16

    CERN Document Server

    Mihaila, B; Mihaila, Bogdan; Heisenberg, Jochen

    2000-01-01

    We calculate the charge form factor and the longitudinal structure function for $^{16}$O and compare with the available experimental data, up to a momentum transfer of 4 fm$^{-1}$. The ground state correlations are generated using the coupled cluster [exp(S}] method, together with the realistic v-18 NN interaction and the Urbana IX three-nucleon interaction. Center-of-mass corrections are dealt with by adding a center-of-mass Hamiltonian to the usual internal Hamiltonian, and by means of a many-body expansion for the computation of the observables measured in the center-of-mass system.

  7. Status of nucleon structure calculations with 2+1 flavors of domain wall fermions

    CERN Document Server

    Lin, Meifeng

    2013-01-01

    We report the status of our nucleon structure calculations with 2+1 flavors of domain wall fermions on the RBC-UKQCD $32^3\\times64$ gauge ensembles with the Iwasaki+DSDR action. These ensembles have a fixed lattice scale of 1/a = 1.37 GeV, and two pion masses of about 170 and 250 MeV. Preliminary results for the isovector electromagnectic form factors and their corresponding root-mean-squared (r.m.s.) radii will be presented.

  8. Nonlinear soil-structure interaction calculations simulating the SIMQUAKE experiment using STEALTH 2D

    Science.gov (United States)

    Tang, H. T.; Hofmann, R.; Yee, G.; Vaughan, D. K.

    1980-01-01

    Transient, nonlinear soil-structure interaction simulations of an Electric Power Research Institute, SIMQUAKE experiment were performed using the large strain, time domain STEALTH 2D code and a cyclic, kinematically hardening cap soil model. Results from the STEALTH simulations were compared to identical simulations performed with the TRANAL code and indicate relatively good agreement between all the STEALTH and TRANAL calculations. The differences that are seen can probably be attributed to: (1) large (STEALTH) vs. small (TRANAL) strain formulation and/or (2) grid discretization differences.

  9. Finite element method and isogeometric analysis in electronic structure calculations: convergence study

    CERN Document Server

    Cimrman, Robert; Kolman, Radek; Tůma, Miroslav; Vackář, Jiří

    2015-01-01

    We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The convergence is studied on simple sub-problems that appear within the density functional theory approximation to the Schr\\"odinger equation: the Poisson problem and the generalized eigenvalue problem. We also outline the complete iterative algorithm seeking a fixed point of the charge density of a system of atoms or molecules, and study IGA/FEM convergence on a benchmark problem of nitrogen atom.

  10. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

    CERN Document Server

    Hao, Yajiang; Hanasaki, Kota; Son, Sang-Kil; Santra, Robin

    2015-01-01

    We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.

  11. Electronic structure and optical properties of noncentrosymmetric LiGaSe2: Experimental measurements and DFT band structure calculations

    Science.gov (United States)

    Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Ananchenko, L. N.; Isaenko, L. I.; Yelisseyev, A. P.; Khyzhun, O. Y.

    2017-04-01

    We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.

  12. One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer

    Science.gov (United States)

    Imachi, Hiroto; Yokoyama, Seiya; Kaji, Takami; Abe, Yukiya; Tada, Tomofumi; Hoshi, Takeo

    2016-12-01

    One-hundred-nm-scale electronic structure calculations were carried out on the K supercomputer by our original simulation code ELSES (http://www.elses.jp/) The present paper reports preliminary results of transport calculations for condensed organic polymers. Large-scale calculations are realized by novel massively parallel order-N algorithms. The transport calculations were carried out as a theoretical extension for the quantum wavepacket dynamics simulation. The method was applied to a single polymer chain and condensed polymers.

  13. Collapse of elongated voids in porous energetic materials: Effects of void orientation and aspect ratio on initiation

    Science.gov (United States)

    Rai, Nirmal Kumar; Schmidt, Martin J.; Udaykumar, H. S.

    2017-04-01

    The sensitivity of porous energetic materials depends on mesostructural heterogeneities such as voids, defects, cracks, and grain boundaries. The mesostructure of pressed explosives contains voids of arbitrary shapes including elongated voids of various orientations and aspect ratios. Mesoscale simulations to date have analyzed the effect of void morphology on the sensitivity of energetic materials for idealized shapes such as cylindrical, conical, and elliptical. This work analyzes the sensitivity behavior of elongated voids in an HMX matrix subject to shock loading. Simulations show that sensitivity of elongated voids depends strongly on orientation as well as aspect ratio. Ranges of orientations and aspects ratios are identified that enhance or inhibit initiation. Insights obtained from single elongated void analyses are used to identify sensitive locations in an imaged mesostructure of a pressed explosive sample.

  14. Substitution Structures of Large Molecules and Medium Range Correlations in Quantum Chemistry Calculations

    Science.gov (United States)

    Evangelisti, Luca; Pate, Brooks

    2017-06-01

    A study of the minimally exciting topic of agreement between experimental and measured rotational constants of molecules was performed on a set of large molecules with 16-18 heavy atoms (carbon and oxygen). The molecules are: nootkatone (C_{15}H_{22}O), cedrol (C_{15}H_{26}O), ambroxide (C_{16}H_{28}O), sclareolide (C_{16}H_{22}O_{2}), and dihydroartemisinic acid (C_{15}H_{24}O_{2}). For this set of molecules we obtained 13C-subsitution structures for six molecules (this includes two conformers of nootkatone). A comparison of theoretical structures and experimental substitution structures was performed in the spirit of the recent work of Grimme and Steinmetz.[1] Our analysis focused the center-of-mass distance of the carbon atoms in the molecules. Four different computational methods were studied: standard DFT (B3LYP), dispersion corrected DFT (B3LYP-D3BJ), hybrid DFT with dispersion correction (B2PLYP-D3), and MP2. A significant difference in these theories is how they handle medium range correlation of electrons that produce dispersion forces. For larger molecules, these dispersion forces produce an overall contraction of the molecule around the center-of-mass. DFT poorly treats this effect and produces structures that are too expanded. MP2 calculations overestimate the correction and produce structures that are too compact. Both dispersion corrected DFT methods produce structures in excellent agreement with experiment. The analysis shows that the difference in computational methods can be described by a linear error in the center-of-mass distance. This makes it possible to correct poorer performing calculations with a single scale factor. We also reexamine the issue of the "Costain error" in substitution structures and show that it is significantly larger in these systems than in the smaller molecules used by Costain to establish the error limits. [1] Stefan Grimme and Marc Steinmetz, "Effects of London dispersion correction in density functional theory on

  15. Modeling the Void H I Column Density Spectrum

    CERN Document Server

    Manning, C V

    2003-01-01

    The equivalent width distribution function (EWDF) of \\hone absorbers specific to the void environment has been recently derived (Manning 2002), revealing a large line density of clouds (dN/dz ~500 per unit z for Log (N_HI)> 12.4). I show that the void absorbers cannot be diffuse (or so-called filamentary) clouds, expanding with the Hubble flow, as suggested by N-body/hydro simulations. Absorbers are here modeled as the baryonic remnants of sub-galactic perturbations that have expanded away from their dark halos in response to reionization at z ~ 6.5. A 1-D Lagrangian hydro/gravity code is used to follow the dynamic evolution and ionization structure of the baryonic clouds for a range of halo circular velocities. The simulation products at z=0 can be combined according to various models of the halo velocity distribution function to form a column density spectrum that can be compared with the observed. I find that such clouds may explain the observed EWDF if the halo velocity distribution function is as steep a...

  16. On the linearity of tracer bias around voids

    CERN Document Server

    Pollina, Giorgia; Dolag, Klaus; Weller, Jochen; Baldi, Marco; Moscardini, Lauro

    2016-01-01

    The large-scale structure of the universe can only be observed directly via luminous tracers of the underlying distribution of dark matter. However, the clustering statistics of tracers are biased and depend on various properties of the tracers themselves, such as their host-halo mass and formation and assembly history. On very large scales, where density fluctuations are within the linear regime, this tracer bias results in a constant offset in the clustering amplitude, which is known as linear bias. Towards smaller non-linear scales, this is no longer the case and tracer bias becomes a complicated function of scale and time. We focus on tracer bias centered on cosmic voids, depressions of the density field that spatially dominate the universe. We consider three different types of tracers: galaxies, galaxy clusters and AGNs, extracted from the hydrodynamical simulation suite Magneticum Pathfinder. In contrast to common clustering statistics that focus on the auto-correlation of tracers, we find that void-tra...

  17. Are we living near the center of a local void?

    CERN Document Server

    Cusin, Giulia; Uzan, Jean-Philippe

    2016-01-01

    The properties of the cosmic microwave background (CMB) temperature and polarisation anisotropies measured by a static, off-centered observer located in a local spherically symmetric void, are described. In particular in this paper we compute, together with the standard 2- point angular correlation functions, the off-diagonal correlators, which are no more vanishing by symmetry. While the energy shift induced by the off-centered position of the observer can be suppressed by a proper choice of the observer velocity, a lensing-like effect on the CMB emission point remains. This latter effect is genuinely geometrical (e.g. non-degenerate with a boost) and reflects in the structure of the off-diagonal correlators. At lowest order in this effect, the temperature and polarisation correlation matrices have non-vanishing diagonal elements, as usual, and all the off-diagonal terms are excited. This particular signature of a local void model allows one, in principle, to disentangle geometrical effects from local kinema...

  18. Special features of design and calculation for structures made of anisotropic fiberglass

    Science.gov (United States)

    Shambina, S. L.; Virchenko, G. A.

    2017-07-01

    In recent years composite materials find wide application in various fields of engineering, because they have a number of advantages over other structural materials. A variety of composites’ physical and mechanical properties (especially anisotropy) requires an improvement of existing calculation methods and creation of new ones for structural elements made of these materials. This is an important task which will contribute to their wider use. In this paper some famous criteria of anisotropic materials are examined, and their advantages and disadvan-tages are discussed. The authors of the paper suggest new variants of strength criteria for anisotropic materials. These new criteria are based on new mechanical characteristics which are more convenient for experimental obtaining. Also new criteria use separate form of writing for each quadrant of the stress plain.

  19. Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

    Directory of Open Access Journals (Sweden)

    Ataf A. Altaf

    2015-01-01

    Full Text Available 1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α = γ = 90 and β  ≠ 90 structure with the space group P21/c. The unit cell dimensions are a = 11.5131 (4 Å, b = 9.2355 (3 Å, c = 11.3093 (5 Å, α = 90°, β = 99.569° (2, γ = 90°, V = 1185.78 (8 Å3, and Z = 4. The crystal packing is stabilized by intermolecular (N–H⋯S hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

  20. ACRES: An Efficient Method for First-Principles Electronic Structure Calculations of Complex Systems

    Energy Technology Data Exchange (ETDEWEB)

    WAGHMARE,R.V.; KIM,HANCHUL; PARK,I.J.; MODINE,NORMAND A.; MARAGAKIS,P.; KAXIRAS,EFTHIMIOS

    2000-08-29

    The authors discuss their new implementation of the Adaptive Coordinate Real-space Electronic Structure (ACRES) method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version aims at making the method widely applicable and efficient, using high performance Fortran on parallel architectures. The scaling of various parts of an ACRES calculation is analyzed and compared to that of plane-wave based methods. The new developments that lead to enhanced performance, and their parallel implementation, are presented in detail. They illustrate the application of ACRES to the study of elemental crystalline solids, molecules and complex crystalline materials, such as blue bronze and zeolites.

  1. A standard format for reporting atomic positions in measured or calculated surface structures: The CIF file

    Science.gov (United States)

    Marks, Laurence D.

    2010-06-01

    In his editorial in this issue, the editor-in-chief emphasizes the editorial policy that any paper which involves a crystallographic structure (whether experimentally measured or theoretically calculated) must also include a complete listing of all the atomic positions within the crystal structure, either as supporting information or directly within the paper itself. He also strongly recommends that the complete crystallographic data set be included as supporting information. At the request of the editor-in-chief, I outline here the reasons why this is scientifically desirable. Furthermore, I propose here that the Surface Science community adopt the same standard format for reporting these as is already widely used in bulk crystallography publications, namely the inclusion of a Crystallographic Information Format file (or CIF file) as supporting information. Finally, I describe the details of this specific file format, with illustrative examples.

  2. Large Voids in the Universe are Really Empty

    Science.gov (United States)

    1996-07-01

    Motions of Nearby Galaxies Reveal No Invisible Matter Using telescopes in Chile, Europe, Australia and the USA, an international team of astronomers [1] has discovered large empty regions (`holes') in what they refer to as the `local Universe'. These regions, as well as others with excess mass density are revealed by a study of the motions in space of more than 2000 galaxies. They are among the largest structures ever seen in the Universe and have diameters of up to 100 million light years. Large empty regions in the nearby Universe Astronomers have known for a number of years that there are regions in the Universe where no galaxies, stars or gas can be seen by optical telescopes. In professional language, such `holes' are commonly referred to as `voids' . For some time, astronomers around the world have tried to detect at least some galaxies in these voids by using larger and more sensitive telescopes. Amazingly, only few such galaxies have ever been found, even by use of the best available equipment. The failure to detect anything in these voids has led to speculations about the nature of the matter in voids. Could it be that it is there, but not in the form astronomers are best familiar with, namely stars and galaxies which can be detected with modern telescopes? Is it perhaps in some kind of exotic, invisible state? The new study now gives a surprisingly simple answer to that question: There just is no matter in the voids! How to detect the `voids' Astronomers can easily detect normal galaxies at very large distances with the help of technologically advanced optical telescopes, like the ones operated by the European Southern Observatory at La Silla in Chile. It was during such investigations in the 1980's, at ESO and elsewhere, that some `voids' were first found as regions of space where few galaxies could be seen. However, it is very difficult to prove that there is `nothing', i.e. absence of visible as well as invisible matter, in some region of the Universe

  3. Void-induced dissolution in molecular dynamics simulations of NaCl and water.

    Science.gov (United States)

    Bahadur, Ranjit; Russell, Lynn M; Alavi, Saman; Martin, Scot T; Buseck, Peter R

    2006-04-21

    To gain a better understanding of the interaction of water and NaCl at the surface during dissolution, we have used molecular dynamics to simulate the interface with two equal-sized slabs of solid NaCl and liquid water in contact. The introduction of voids in the bulk of the salt, as well as steps or pits on the surface of the NaCl slab results in a qualitative change of system structure, as defined by radial distribution functions (RDFs). As an example, the characteristic Na-Na RDF for the system changes from regularly spaced narrow peaks (corresponding to an ordered crystalline structure), to a broad primary and smaller secondary peak (corresponding to a disordered structure). The change is observed at computationally short time scales of 100 ps, in contrast with a much longer time scale of 1 mus expected for complete mixing in the absence of defects. The void fraction (which combines both bulk and surface defects) required to trigger dissolution varies between 15%-20% at 300 K and 1 atm, and has distinct characteristics for the physical breakdown of the crystal lattice. The void fraction required decreases with temperature. Sensitivity studies show a strong dependence of the critical void fraction on the quantity and distribution of voids on the surface, with systems containing a balanced number of surface defects and a rough surface showing a maximum tendency to dissolve. There is a moderate dependence on temperature, with a 5% decrease in required void fraction with a 100 K increase in temperature, and a weak dependence on water potential model used, with the SPC, SPC/E, TIP4P, and RPOL models giving qualitatively identical results. The results were insensitive to the total quantity of water available for dissolution and the duration of the simulation.

  4. Void-induced dissolution in molecular dynamics simulations of NaCl and water

    Science.gov (United States)

    Bahadur, Ranjit; Russell, Lynn M.; Alavi, Saman; Martin, Scot T.; Buseck, Peter R.

    2006-04-01

    To gain a better understanding of the interaction of water and NaCl at the surface during dissolution, we have used molecular dynamics to simulate the interface with two equal-sized slabs of solid NaCl and liquid water in contact. The introduction of voids in the bulk of the salt, as well as steps or pits on the surface of the NaCl slab results in a qualitative change of system structure, as defined by radial distribution functions (RDFs). As an example, the characteristic Na-Na RDF for the system changes from regularly spaced narrow peaks (corresponding to an ordered crystalline structure), to a broad primary and smaller secondary peak (corresponding to a disordered structure). The change is observed at computationally short time scales of 100ps, in contrast with a much longer time scale of 1μs expected for complete mixing in the absence of defects. The void fraction (which combines both bulk and surface defects) required to trigger dissolution varies between 15%-20% at 300K and 1atm, and has distinct characteristics for the physical breakdown of the crystal lattice. The void fraction required decreases with temperature. Sensitivity studies show a strong dependence of the critical void fraction on the quantity and distribution of voids on the surface, with systems containing a balanced number of surface defects and a rough surface showing a maximum tendency to dissolve. There is a moderate dependence on temperature, with a 5% decrease in required void fraction with a 100K increase in temperature, and a weak dependance on water potential model used, with the SPC, SPC/E, TIP4P, and RPOL models giving qualitatively identical results. The results were insensitive to the total quantity of water available for dissolution and the duration of the simulation.

  5. Computational Aspects of Sensitivity Calculations in Linear Transient Structural Analysis. Ph.D. Thesis

    Science.gov (United States)

    Greene, William H.

    1989-01-01

    A study has been performed focusing on the calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, transient response problems. One significant goal was to develop and evaluate sensitivity calculation techniques suitable for large-order finite element analyses. Accordingly, approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite element model. Much of the research focused on the accuracy of both response quantities and sensitivities as a function of number of vectors used. Two types of sensitivity calculation techniques were developed and evaluated. The first type of technique is an overall finite difference method where the analysis is repeated for perturbed designs. The second type of technique is termed semianalytical because it involves direct, analytical differentiation of the equations of motion with finite difference approximation of the coefficient matrices. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models.

  6. FDMX: extended X-ray absorption fine structure calculations using the finite difference method.

    Science.gov (United States)

    Bourke, Jay D; Chantler, Christopher T; Joly, Yves

    2016-03-01

    A new theoretical approach and computational package, FDMX, for general calculations of X-ray absorption fine structure (XAFS) over an extended energy range within a full-potential model is presented. The final-state photoelectron wavefunction is calculated over an energy-dependent spatial mesh, allowing for a complete representation of all scattering paths. The electronic potentials and corresponding wavefunctions are subject to constraints based on physicality and self-consistency, allowing for accurate absorption cross sections in the near-edge region, while higher-energy results are enabled by the implementation of effective Debye-Waller damping and new implementations of second-order lifetime broadening. These include inelastic photoelectron scattering and, for the first time, plasmon excitation coupling. This is the first full-potential package available that can calculate accurate XAFS spectra across a complete energy range within a single framework and without fitted parameters. Example spectra are provided for elemental Sn, rutile TiO2 and the FeO6 octahedron.

  7. Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations.

    Science.gov (United States)

    Nagabalasubramanian, P B; Periandy, S; Karabacak, Mehmet; Govindarajan, M

    2015-06-15

    The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100cm(-1). The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.

  8. Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion plus Selected Inversion

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Chen, Mohan; Yang, Chao; He, Lixin

    2012-02-10

    We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. The advantage of using PEpSI is that it has a much lower computational complexity than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEpSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEpSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEpSI is modest. This makes it even possible to perform Kohn-Sham DFT calculations for 10,000-atom nanotubes on a single processor. We also show that the use of PEpSI does not lead to loss of accuracy required in a practical DFT calculation.

  9. Plasticity size effects in voided crystals

    DEFF Research Database (Denmark)

    Hussein, M. I.; Borg, Ulrik; Niordson, Christian Frithiof

    singularities in an elastic material. The lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and annihilation are incorporated through a set of constitutive rules. Over the range of length scales investigated, both the discrete dislocation and strain...... predictions of the two formulations for all crystal types and void volume fractions considered when the material length scale in the non-local plasticity model chosen to be $0.325\\mu m$ (around ten times the slip plane spacing in the discrete dislocation models)....

  10. Plasticity size effects in voided crystals

    DEFF Research Database (Denmark)

    Hussein, M.I.; Borg, Ulrik; Niordson, Christian Frithiof

    2008-01-01

    as line singularities in an elastic material. The lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and annihilation are incorporated through a set of constitutive rules. Over the range of length scales investigated, both the discrete dislocation...... between predictions of the two formulations for all crystal types and void volume fractions considered when the material length scale in the non-local plasticity model is chosen to be 0.325 mu m (about 10 times the slip plane spacing in the discrete dislocation models)....

  11. Luminosity distance in Swiss cheese cosmology with randomized voids. II. Magnification probability distributions

    CERN Document Server

    Flanagan, Éanna É; Wasserman, Ira; Vanderveld, R Ali

    2011-01-01

    We study the fluctuations in luminosity distances due to gravitational lensing by large scale (> 35 Mpc) structures, specifically voids and sheets. We use a simplified "Swiss cheese" model consisting of a \\Lambda -CDM Friedman-Robertson-Walker background in which a number of randomly distributed non-overlapping spherical regions are replaced by mass compensating comoving voids, each with a uniform density interior and a thin shell of matter on the surface. We compute the distribution of magnitude shifts using a variant of the method of Holz & Wald (1998), which includes the effect of lensing shear. The standard deviation of this distribution is ~ 0.027 magnitudes and the mean is ~ 0.003 magnitudes for voids of radius 35 Mpc, sources at redshift z_s=1.0, with the voids chosen so that 90% of the mass is on the shell today. The standard deviation varies from 0.005 to 0.06 magnitudes as we vary the void size, source redshift, and fraction of mass on the shells today. If the shell walls are given a finite thic...

  12. Newtonian self-gravitating system in a relativistic huge void universe model

    Science.gov (United States)

    Nishikawa, Ryusuke; Nakao, Ken-ichi; Yoo, Chul-Moon

    2016-12-01

    We consider a test of the Copernican Principle through observations of the large-scale structures, and for this purpose we study the self-gravitating system in a relativistic huge void universe model which does not invoke the Copernican Principle. If we focus on the the weakly self-gravitating and slowly evolving system whose spatial extent is much smaller than the scale of the cosmological horizon in the homogeneous and isotropic background universe model, the cosmological Newtonian approximation is available. Also in the huge void universe model, the same kind of approximation as the cosmological Newtonian approximation is available for the analysis of the perturbations contained in a region whose spatial size is much smaller than the scale of the huge void: the effects of the huge void are taken into account in a perturbative manner by using the Fermi-normal coordinates. By using this approximation, we derive the equations of motion for the weakly self-gravitating perturbations whose elements have relative velocities much smaller than the speed of light, and show the derived equations can be significantly different from those in the homogeneous and isotropic universe model, due to the anisotropic volume expansion in the huge void. We linearize the derived equations of motion and solve them. The solutions show that the behaviors of linear density perturbations are very different from those in the homogeneous and isotropic universe model.

  13. Void asymmetries in the cosmic web: a mechanism for bulk flows

    CERN Document Server

    Bland-Hawthorn, Joss

    2014-01-01

    Bulk flows of galaxies moving with respect to the cosmic microwave background are well established observationally and seen in the most recent LCDM simulations. With the aid of an idealised Gadget-2 simulation, we show that void asymmetries in the cosmic web can exacerbate local bulk flows of galaxies. The Cosmicflows-2 survey, which has mapped in detail the 3D structure of the Local Universe, reveals that the Local Group resides in a "local sheet" of galaxies that borders a "local void" with a diameter of about 40 Mpc. The void is emptying out at a rate of 16 km/s/Mpc. In a co-moving frame, the Local Sheet is found to be moving away from the Local Void at ~ 260 km/s. Our model shows how asymmetric collapse due to unbalanced voids on either side of a developing sheet or wall can lead to a systematic movement of the sheet. We conjectured that asymmetries could lead to a large-scale separation of dark matter and baryons, thereby driving a dependence of galaxy properties with environment, but we do not find any ...

  14. Void asymmetries in the cosmic web: a mechanism for bulk flows

    Science.gov (United States)

    Bland-Hawthorn, J.; Sharma, S.

    2016-10-01

    Bulk flows of galaxies moving with respect to the cosmic microwave background are well established observationally and seen in the most recent ΛCDM simulations. With the aid of an idealised Gadget-2 simulation, we show that void asymmetries in the cosmic web can exacerbate local bulk flows of galaxies. The {\\it Cosmicflows-2} survey, which has mapped in detail the 3D structure of the Local Universe, reveals that the Local Group resides in a ``local sheet'' of galaxies that borders a ``local void'' with a diameter of about 40 Mpc. The void is emptying out at a rate of 16 km s-1 Mpc-1. In a co-moving frame, the Local Sheet is found to be moving away from the Local Void at ~ 260 km s-1. Our model shows how asymmetric collapse due to unbalanced voids on either side of a developing sheet or wall can lead to a systematic movement of the sheet. We conjectured that asymmetries could lead to a large-scale separation of dark matter and baryons, thereby driving a dependence of galaxy properties with environment, but we do {\\it not} find any evidence for this effect.

  15. Infrared spectra of methyl-, and nitrogen-modified void coronene; modeling a carrier of interstellar polycyclic aromatic hydrocarbon

    CERN Document Server

    Ota, Norio

    2015-01-01

    Void induced coronene C23H12++ was suggested to be a possible carrier of the astronomically observed polycyclic aromatic hydrocarbon (PAH), which shows unique molecular structure with carbon two pentagons connected with five hexagons. Well observed astronomical infrared spectrum from 3-15 micron could be almost reproduced based on density functional theory. However, there remain several discrepancies with observed spectra, especially on 11-15 micron band weaker intensity. Observed 11.2 micron intensity is comparable to 7.6-7.8 micron one. Methyl-modified molecule C24H14++ revealed that calculated peak height of 11.4 micron show fairly large intensity up to 70-90% compared with that of 7.6-7.8 micron band. Also, nitrogen atom was substituted to peripheral C-H site of void coronene to be C22H11N1++. Pentagon site substituted case show 60% peak height. This molecule also reproduced well 12-15 micron peak position and relative intensity. Vibration mode analysis demonstrated that 11.3 micron mode comes from C-H ou...

  16. The view from the boundary: a new void stacking method

    CERN Document Server

    Cautun, Marius; Frenk, Carlos S

    2015-01-01

    We introduce a new method for stacking voids and deriving their profile that greatly increases the potential of voids as a tool for precision cosmology. Given that voids are highly non-spherical and have most of their mass at their edge, voids are better described relative to their boundary rather than relative to their centre, as in the conventional spherical stacking approach. The boundary profile is obtained by computing the distance of each volume element from the void boundary. Voids can then be stacked and their profiles computed as a function of this boundary distance. This approach enhances the weak lensing signal of voids, both shear and convergence, by a factor of two when compared to the spherical stacking method. It also results in steeper void density profiles that are characterised by a very slow rise inside the void and a pronounced density ridge at the void boundary, in qualitative agreement with theoretical models of expanding spherical underdensities. The resulting boundary density profile i...

  17. Voids in Ly{\\alpha} Forest Tomographic Maps

    CERN Document Server

    Stark, Casey W; White, Martin; Lee, Khee-Gan

    2015-01-01

    We present a new method of finding cosmic voids using tomographic maps of Ly{\\alpha} forest flux. We identify cosmological voids with radii of 2 - 12 $h^{-1}$Mpc in a large N-body simulation at $z = 2.5$, and characterize the signal of the high-redshift voids in density and Ly{\\alpha} forest flux. The void properties are similar to what has been found at lower redshifts, but they are smaller and have steeper radial density profiles. Similarly to what has been found for low-redshift voids, the radial velocity profiles have little scatter and agree very well with the linear theory prediction. We run the same void finder on an ideal Ly{\\alpha} flux field and tomographic reconstructions at various spatial samplings. We compare the tomographic map void catalogs to the density void catalog and find good agreement even with modest-sized voids ($r > 6 \\, h^{-1}$Mpc). Using our simple void-finding method, the configuration of the ongoing CLAMATO survey covering 1 deg$^2$ would provide a sample of about 100 high-redshi...

  18. The sparkling Universe: the coherent motions of cosmic voids

    CERN Document Server

    Lambas, Diego G; Ceccarelli, Laura; Ruiz, Andrés N; Paz, Dante J; Maldonado, Victoria E; Luparello, Heliana E

    2015-01-01

    We compute the bulk motions of cosmic voids, using a $\\Lambda$CDM numerical simulation considering the mean velocities of the dark matter inside the void itself and that of the haloes in the surrounding shell. We find coincident values of these two measures in the range $\\sim$ 300-400 km/s, not far from the expected mean peculiar velocities of groups and galaxy clusters. When analysing the distribution of the pairwise relative velocities of voids, we find a remarkable bimodal behaviour consistent with an excess of both systematically approaching and receding voids. We determine that the origin of this bimodality resides in the void large scale environment, since once voids are classified into void-in-void (R-type) or void-in-cloud (S-type), R-types are found mutually receding away, while S-types approach each other. The magnitude of these systematic relative velocities account for more than 100 km/s, reaching large coherence lengths of up to 200 h$^{-1}$ Mpc . We have used samples of voids from the Sloan Digi...

  19. Effects of Voids on Concrete Tensile Fracturing: A Mesoscale Study

    Directory of Open Access Journals (Sweden)

    Lei Xu

    2017-01-01

    Full Text Available A two-dimensional mesoscale modeling framework, which considers concrete as a four-phase material including voids, is developed for studying the effects of voids on concrete tensile fracturing under the plane stress condition. Aggregate is assumed to behave elastically, while a continuum damaged plasticity model is employed to describe the mechanical behaviors of mortar and ITZ. The effects of voids on the fracture mechanism of concrete under uniaxial tension are first detailed, followed by an extensive investigation of the effects of void volume fraction on concrete tensile fracturing. It is found that both the prepeak and postpeak mesoscale cracking in concrete are highly affected by voids, and there is not a straightforward relation between void volume fraction and the postpeak behavior due to the randomness of void distribution. The fracture pattern of concrete specimen with voids is controlled by both the aggregate arrangement and the distribution of voids, and two types of failure modes are identified for concrete specimens under uniaxial tension. It is suggested that voids should be explicitly modeled for the accurate fracturing simulation of concrete on the mesoscale.

  20. Time domain numerical calculations of the short electron bunch wakefields in resistive structures

    Energy Technology Data Exchange (ETDEWEB)

    Tsakanian, Andranik

    2010-10-15

    The acceleration of electron bunches with very small longitudinal and transverse phase space volume is one of the most actual challenges for the future International Linear Collider and high brightness X-Ray Free Electron Lasers. The exact knowledge on the wake fields generated by the ultra-short electron bunches during its interaction with surrounding structures is a very important issue to prevent the beam quality degradation and to optimize the facility performance. The high accuracy time domain numerical calculations play the decisive role in correct evaluation of the wake fields in advanced accelerators. The thesis is devoted to the development of a new longitudinally dispersion-free 3D hybrid numerical scheme in time domain for wake field calculation of ultra short bunches in structures with walls of finite conductivity. The basic approaches used in the thesis to solve the problem are the following. For materials with high but finite conductivity the model of the plane wave reflection from a conducting half-space is used. It is shown that in the conductive half-space the field components perpendicular to the interface can be neglected. The electric tangential component on the surface contributes to the tangential magnetic field in the lossless area just before the boundary layer. For high conducting media, the task is reduced to 1D electromagnetic problem in metal and the so-called 1D conducting line model can be applied instead of a full 3D space description. Further, a TE/TM (''transverse electric - transverse magnetic'') splitting implicit numerical scheme along with 1D conducting line model is applied to develop a new longitudinally dispersion-free hybrid numerical scheme in the time domain. The stability of the new hybrid numerical scheme in vacuum, conductor and bound cell is studied. The convergence of the new scheme is analyzed by comparison with the well-known analytical solutions. The wakefield calculations for a number of

  1. RDC-enhanced structure calculation of a β-heptapeptide in methanol.

    Science.gov (United States)

    Rigling, Carla; Ebert, Marc-Olivier

    2017-07-01

    Residual dipolar couplings (RDCs) are a rich source of structural information that goes beyond the range covered by the nuclear Overhauser effect or scalar coupling constants. They can only be measured in partially oriented samples. RDC studies of peptides in organic solvents have so far been focused on samples in chloroform or DMSO. Here, we show that stretched poly(vinyl acetate) can be used for the partial alignment of a linear β-peptide with proteinogenic side chains in methanol. (1) DCH , (1) DNH , and (2) DHH RDCs were collected with this sample and included as restraints in a simulated annealing calculation. Incorporation of RDCs in the structure calculation process improves the long-range definition in the backbone of the resulting 314 -helix and uncovers side-chain mobility. Experimental side-chain RDCs of the central leucine and valine residues are in good agreement with predicted values from a local three-state model. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  2. Electronic Structure of Aromatic and Quinoidic Oligothiophenes by First-principles Calculations

    Science.gov (United States)

    Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

    2009-03-01

    Since the discovery in 1977 that trans-polyacetylene can be made electrically conducting by means of doping[1] several different conjugated polymers with interesting properties in the conducting and semiconducting phases have been discovered. Polythiophene has a typical π-conjugated system, then many polythiophenes are synthesized and several have been well characterized. Calculation systems based on neutral, doubly charged, and highly charged oligomers whose all ring are linked to have linear chains were studied as model for the polaronic defects in doped polythiophenes. The energetics of the aromatic and quinoid structures is investigated using the both ends of neutral oligomers substituted by dimethyl and dimethylen. To estimate the electronic structures, the difference between corresponding bond lengths along the C-C path of neutral, dicationic, and dianionic oligomers, were investigated. Calculations were performed on systems containing 16 monomers, by using B3LYP/6-31G(d) level of theory. References [1] C. K. Chiang et al., Phys. Rev. Lett. 39, 1098 (1977). [2] http://www-lab.imr.edu/˜mizuseki/nanowire.html

  3. Dynamic calculation model and seismic response for frame supporting structure with prestressed anchors

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    A dynamic calculation model of frame supporting structures with prestressed anchors for the slope stability is proposed. The frame and soil are closely contacted in the role of prestressed anchors and they cannot be separated along the whole slope. The lateral displacement of frame and soil is nearly in phase. The movement characteristic satisfies the theory of elastic foundation beam. The frame is treated with elastic foundation beam in this model. The influence of prestressed anchors is simplified as linear spring and damped system related with velocity. Under the condition of horizontal earthquake excitation, the equation of vibration response is established by using the model of dynamic Winkler beam and the analytical solutions are obtained for simple harmonic vibration. This method is applied to a case record for illustration of its capability, in order to verify the method, 3D nonlinear FEM (ADINA) is used to analyze the seismic performance of this case, the comparative results show that the design and the analysis are safe and credible by using the proposed method. The calculation model provides a new way for earthquake analysis and seismic design of slope stability supported by frame structure with prestressed anchors.

  4. Effect of the Entrained Air Void on Strength and Interfacial Transition Zone of Air-Entrained Mortar

    Institute of Scientific and Technical Information of China (English)

    GAO Hui; ZHANG Xiong; ZHANG Yongjuan

    2015-01-01

    In order to facilitate the development and application of air entraining agents (AEA) in the high performance concrete, entrained air void structure parameters (air void size range from 10 to 1 600 μm) of 28 d sifted mortar were measured by image analysis method. The relationship between the air void size distribution and strength of mortar was studied by methods of grey connection analysis and multiple linear regression analysis. The multiple linear regression equation was established with a correlation coefifcient of 0.966. The weight of the affection of hierarchical porosity on the compressive strength ratio was also obtained. In addition, the effect of air voids on the paste-aggregate interfacial transition zone (ITZ) was analyzed by microhardness. The results show that the correlation between different pore size range and the compressive strength is negative. The effect of air void size distribution on 28 days compressive strength is different: under the condition of similar total porosity, with the increase of the porosity of the air void size, ranging from 10 to 200 μm, and the decrease of the porosity, ranging from 200 to 1 600 μm, the average air void diameter and mean free spacing are decreased; as well as the width of ITZ. On the contrary, the microhardness of the ITZ is increased while the compressive strength loss is decreased.

  5. Baryon effects on void statistics in the EAGLE simulation

    Science.gov (United States)

    Paillas, Enrique; Lagos, Claudia D. P.; Padilla, Nelson; Tissera, Patricia; Helly, John; Schaller, Matthieu

    2017-10-01

    Cosmic voids are promising tools for cosmological tests due to their sensitivity to dark energy, modified gravity and alternative cosmological scenarios. Most previous studies in the literature of void properties use cosmological N-body simulations of dark matter (DM) particles that ignore the potential effect of baryonic physics. Using a spherical underdensity finder, we analyse voids using the mass field and subhalo tracers in the Evolution and Assembly of Galaxies and their Environment (EAGLE) simulations, which follow the evolution of galaxies in a Λ cold dark matter universe with state-of-the-art subgrid models for baryonic processes in a (100 cMpc)3 volume. We study the effect of baryons on void statistics by comparing results with DM-only simulations that use the same initial conditions as EAGLE. When identifying voids in the mass field, we find that a DM-only simulation produces 24 per cent more voids than a hydrodynamical one due to the action of galaxy feedback polluting void regions with hot gas, specially for small voids with rvoid ≤ 10 Mpc. We find that the way in which galaxy tracers are selected has a strong impact on the inferred void properties. Voids identified using galaxies selected by their stellar mass are larger and have cuspier density profiles than those identified by galaxies selected by their total mass. Overall, baryons have minimal effects on void statistics, as void properties are well captured by DM-only simulations, but it is important to account for how galaxies populate DM haloes to estimate the observational effect of different cosmological models on the statistics of voids.

  6. Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Goldsmith, Zachary K.; Harshan, Aparna K.; Gerken, James B.; Vörös, Márton; Galli, Giulia; Stahl, Shannon S.; Hammes-Schiffer, Sharon

    2017-03-06

    NiFe oxyhydroxide materials are highly active electrocatalysts for the oxygen evolution reaction (OER), an important process for carbon-neutral energy storage. Recent spectroscopic and computational studies increasingly support iron as the site of catalytic activity but differ with respect to the relevant iron redox state. A combination of hybrid periodic density functional theory calculations and spectroelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only and mixed NiFe oxyhydroxide thin-film electrocatalysts. The UV/visible light absorbance of the Ni-only catalyst depends on the applied potential as metal ions in the film are oxidized before the onset of OER activity. In contrast, absorbance changes are negligible in a 25% Fe-doped catalyst up to the onset of OER activity. First-principles calculations of proton-coupled redox potentials and magnetizations reveal that the Ni-only system features oxidation of Ni2+ to Ni3+, followed by oxidation to a mixed Ni3+/4+ state at a potential coincident with the onset of OER activity. Calculations on the 25% Fedoped system show the catalyst is redox inert before the onset of catalysis, which coincides with the formation of Fe4+ and mixed Ni oxidation states. The calculations indicate that introduction of Fe dopants changes the character of the conduction band minimum from Ni-oxide in the Ni-only to predominantly Fe-oxide in the NiFe electrocatalyst. These findings provide a unified experimental and theoretical description of the electrochemical and optical properties of Ni and NiFe oxyhydroxide electrocatalysts and serve as an important benchmark for computational characterization of mixedmetal oxidation states in heterogeneous catalysts.

  7. Synthesis, crystal structure, and spectroscopic characterization supported by DFT calculations of organoarsenic compound

    Science.gov (United States)

    Ennaceur, Nasreddine; Henchiri, Rokaya; Jalel, Boutheina; Cordier, Marie; Ledoux-Rak, Isabelle; Elaloui, Elimame

    2017-09-01

    A new semi-organic hydrogen bonding complex salt of 2-ammonium phenylarsonic acid and nitric acid has been synthesized, thus successfully growing good quality single crystals by means of slow solvent evaporation technique at ambient temperature. The 1H and 13C NMR spectra were recorded to establish the molecular structure. The conducted single crystal XRD analysis has shown that the title salt is crystalized in orthorhombic crystal system with centrosymmetric Pbcm space group. The structure consists of infinite parallel two-dimensional planes built of (C6H6NH3AsO3)+ organic cation and NO3- inorganic anions connected by hydrogen bonds and π-π interactions giving birth a three-dimensional network. The performed TG/DSC thermal analysis has established the thermal stability of the crystal. The optimized structural parameters and vibrational frequencies (the experimental and theoretical vibrational frequencies) were assigned and compared by the Density Functional Theory (DFT) using the Gaussian method (DFT/B3LYP). Good consistency results were found between the calculated and the experimental crystal structure and FT-IR spectra.

  8. Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations

    Science.gov (United States)

    Jin, Yuanyuan; Lu, Shengjie; Hermann, Andreas; Kuang, Xiaoyu; Zhang, Chuanzhao; Lu, Cheng; Xu, Hongguang; Zheng, Weijun

    2016-07-01

    We present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGen- (n = 3-12), and their corresponding neutral species. Photoelectron spectra of RuGen- clusters are measured at 266 nm. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) are obtained. Unbiased CALYPSO structure searches confirm the low-lying structures of anionic and neutral ruthenium doped germanium clusters in the size range of 3 ≤ n ≤ 12. Subsequent geometry optimizations using density functional theory (DFT) at PW91/LANL2DZ level are carried out to determine the relative stability and electronic properties of ruthenium doped germanium clusters. It is found that most of the anionic and neutral clusters have very similar global features. Although the global minimum structures of the anionic and neutral clusters are different, their respective geometries are observed as the low-lying isomers in either case. In addition, for n > 8, the Ru atom in RuGen-/0 clusters is absorbed endohedrally in the Ge cage. The theoretically predicted vertical and adiabatic detachment energies are in good agreement with the experimental measurements. The excellent agreement between DFT calculations and experiment enables a comprehensive evaluation of the geometrical and electronic structures of ruthenium doped germanium clusters.

  9. Surveying for Dwarf Galaxies Within Voids FN2 and FN8

    Science.gov (United States)

    McNeil, Stephen; Draper, Chris; Moody, J. Ward

    2016-10-01

    The presence or absence of dwarf galaxies with Mr' > -14 in low-density volumes correlates with dark matter halos and how they affect galaxy formation. We are conducting a redshifted Hα imaging survey for dwarf galaxies with Mr' > -13 in the heart of the well-defined voids FN2 and FN8 using the KPNO 4m Mayall telescope and Mosaic Imager. These data have furnished over 600 strong candidates in a four square degree area. Follow-up spectra finding none of these candidates to be within the void volumes will constrain the dwarf population there to be 2 to 8% of the cosmic mean. Conversely, finding even one Hα dwarf in the void heart will challenge several otherwise successful theories of large-scale structure formation.

  10. A reliability study on tin based lead free micro joint including intermetallic and void evolution

    Science.gov (United States)

    Feyissa, Frezer Assefa

    In microelectronics soldering to Cu pad lead to formation of two intermetallic structures in the solder -pad interface. The growth of these layers is accompanied by microscopic voids that usually cause reliability concern in the industry. Therefore it is important to understand factors that contribute for the growth of IMC using various combination of reflow time, Sn thickness and aging temperature. Systematic study was conducted on Cu-Sn system to investigate the formation and growth of intermetallic compound (IMC) as well as voiding evolution for different solder thicknesses. The growth of the Cu6Sn5 IMC layer was found to be increasing as the Sn thicknesses increase after reflow while the Cu3Sn layer were decreasing under same conditions. Also after reflow and aging more voiding were shown to occur in the thin solder than thicker one.

  11. Determination of the equivalent intergranular void ratio - Application to the instability and the critical state of silty sand

    Science.gov (United States)

    Nguyen, Trung-Kien; Benahmed, Nadia; Hicher, Pierre-Yves

    2017-06-01

    This paper presents an experimental study of mechanical response of natural Camargue silty sand. The analysis of test results used the equivalent intergranular void ratio instead of the global void ratio. The calculation of equivalent intergranular void ratio requires the determination of parameter b which represents, physically, the fraction of active fines participating on the chain forces network, hence the strength of the soil. A new formula for determining the parameter b by using an approach based on the coordination number distribution and probability calculation is proposed. The validation of the developed relationship was done through back-analysis of published datasets in literature on the effect of fines content on silty sand behavior. It is shown that the equivalent intergranular void ratio calculated with the b value obtained by the new formula is able to provide strong correlation to not only the critical state of but also the onset of instability of various silty sands, in different terms as peak deviator stress, peak stress ratio or cyclic resistance. Therefore, it is suggested that the use of the equivalent void ratio concept and the new b calculating formula is highly desirable in predicting of the silty sand behavior.

  12. Determination of the equivalent intergranular void ratio - Application to the instability and the critical state of silty sand

    Directory of Open Access Journals (Sweden)

    Nguyen Trung-Kien

    2017-01-01

    Full Text Available This paper presents an experimental study of mechanical response of natural Camargue silty sand. The analysis of test results used the equivalent intergranular void ratio instead of the global void ratio. The calculation of equivalent intergranular void ratio requires the determination of parameter b which represents, physically, the fraction of active fines participating on the chain forces network, hence the strength of the soil. A new formula for determining the parameter b by using an approach based on the coordination number distribution and probability calculation is proposed. The validation of the developed relationship was done through back-analysis of published datasets in literature on the effect of fines content on silty sand behavior. It is shown that the equivalent intergranular void ratio calculated with the b value obtained by the new formula is able to provide strong correlation to not only the critical state of but also the onset of instability of various silty sands, in different terms as peak deviator stress, peak stress ratio or cyclic resistance. Therefore, it is suggested that the use of the equivalent void ratio concept and the new b calculating formula is highly desirable in predicting of the silty sand behavior.

  13. The Void Galaxy Survey: Galaxy Evolution and Gas Accretion in Voids

    NARCIS (Netherlands)

    Kreckel, Kathryn; van Gorkom, Jacqueline H.; Beygu, Burcu; van de Weijgaert, Marinus; van der Hulst, J. M.; Aragon-Calvo, Miguel A.; Peletier, Reynier F.

    2014-01-01

    Voids represent a unique environment for the study of galaxy evolution, as the lower density environment is expected to result in shorter merger histories and slower evolution of galaxies. This provides an ideal opportunity to test theories of galaxy formation and evolution. Imaging of the neutral h

  14. The Void Galaxy Survey: Galaxy Evolution and Gas Accretion in Voids

    CERN Document Server

    Kreckel, Kathryn; Beygu, Burcu; van de Weygaert, Rien; van der Hulst, J M; Aragon-Calvo, Miguel A; Peletier, Reynier F

    2014-01-01

    Voids represent a unique environment for the study of galaxy evolution, as the lower density environment is expected to result in shorter merger histories and slower evolution of galaxies. This provides an ideal opportunity to test theories of galaxy formation and evolution. Imaging of the neutral hydrogen, central in both driving and regulating star formation, directly traces the gas reservoir and can reveal interactions and signs of cold gas accretion. For a new Void Galaxy Survey (VGS), we have carefully selected a sample of 59 galaxies that reside in the deepest underdensities of geometrically identified voids within the SDSS at distances of ~100 Mpc, and pursued deep UV, optical, Halpha, IR, and HI imaging to study in detail the morphology and kinematics of both the stellar and gaseous components. This sample allows us to not only examine the global statistical properties of void galaxies, but also to explore the details of the dynamical properties. We present an overview of the VGS, and highlight key re...

  15. The Void Galaxy Survey: Star Formation Properties

    CERN Document Server

    Beygu, B; van der Hulst, J M; Jarrett, T H; Peletier, R; van de Weygaert, R; van Gorkom, J H; Aragon-Calvo, M A

    2016-01-01

    We study the star formation properties of 59 void galaxies as part of the Void Galaxy Survey (VGS). Current star formation rates are derived from $\\rm{H\\alpha}$ and recent star formation rates from near-UV imaging. In addition, infrared 3.4 $\\rm{\\mu m}$, 4.6 $\\rm{\\mu m}$, 12 $\\rm{\\mu m}$ and 22 $\\rm{\\mu m}$ WISE emission is used as star formation and mass indicator. Infrared and optical colours show that the VGS sample displays a wide range of dust and metallicity properties. We combine these measurements with stellar and HI masses to measure the specific SFRs ($\\rm{SFR/M_{*}}$) and star formation efficiencies ($\\rm{SFR/M_{HI}}$). We compare the star formation properties of our sample with galaxies in the more moderate density regions of the cosmic web, 'the field'. We find that specific SFRs of the VGS galaxies as a function of stellar and HI mass are similar to those of the galaxies in these field regions. Their $\\rm{SFR\\alpha}$ is slightly elevated than the galaxies in the field for a given total HI mass. ...

  16. Evaluation and Comparison of Freeze-Thaw Tests and Air Void Analysis of Pervious Concrete

    DEFF Research Database (Denmark)

    Lund, Mia Schou Møller; Hansen, Kurt Kielsgaard; Kevern, John T.;

    2016-01-01

    to eval-uate the freeze-thaw resistance of fresh or hardened pervious concrete and correspondingly what constitutes acceptable freeze-thaw durability. A greater understanding of the correlation between the freeze-thaw performance and the air void structure of pervious concrete is needed. In the present...... effectively relieve the pressure when water freezes....

  17. Merging tree algorithm of growing voids in self-similar and CDM models

    NARCIS (Netherlands)

    Russell, Esra

    2013-01-01

    Observational studies show that voids are prominent features of the large-scale structure of the present-day Universe. Even though their emerging from the primordial density perturbations and evolutionary patterns differ from dark matter haloes, N-body simulations and theoretical models have shown t

  18. A New Void Fraction Measurement Method for Gas-Liquid Two-Phase Flow in Small Channels

    Directory of Open Access Journals (Sweden)

    Huajun Li

    2016-01-01

    Full Text Available Based on a laser diode, a 12 × 6 photodiode array sensor, and machine learning techniques, a new void fraction measurement method for gas-liquid two-phase flow in small channels is proposed. To overcome the influence of flow pattern on the void fraction measurement, the flow pattern of the two-phase flow is firstly identified by Fisher Discriminant Analysis (FDA. Then, according to the identification result, a relevant void fraction measurement model which is developed by Support Vector Machine (SVM is selected to implement the void fraction measurement. A void fraction measurement system for the two-phase flow is developed and experiments are carried out in four different small channels. Four typical flow patterns (including bubble flow, slug flow, stratified flow and annular flow are investigated. The experimental results show that the development of the measurement system is successful. The proposed void fraction measurement method is effective and the void fraction measurement accuracy is satisfactory. Compared with the conventional laser measurement systems using standard laser sources, the developed measurement system has the advantages of low cost and simple structure. Compared with the conventional void fraction measurement methods, the proposed method overcomes the influence of flow pattern on the void fraction measurement. This work also provides a good example of using low-cost laser diode as a competent replacement of the expensive standard laser source and hence implementing the parameter measurement of gas-liquid two-phase flow. The research results can be a useful reference for other researchers’ works.

  19. Ductile damage of porous materials with two populations of voids

    Science.gov (United States)

    Vincent, Pierre-Guy; Monerie, Yann; Suquet, Pierre

    2008-01-01

    This study is devoted to the modelling of ductile damage in uranium dioxide. This polycrystalline material contains two populations of voids of well separated size. The problem addressed here is the prediction of the effective flow surface of a Gurson material containing randomly oriented oblate voids. The case of spherical voids is considered first and the variational approach of Gurson is generalized by adding a compressible component to his original velocity field. The case of aligned oblate voids is then considered and a suitable generalization of a velocity field due to Gologanu et al. (ASME J. Engrg. Mater. Technol. 116 (1994) 290-297) is proposed. The extension to randomly oriented voids is achieved by averaging over all orientations. In each case, rigorous upper bounds and approximate estimates are derived and compared (in the case of spherical voids) with Finite Element simulations. To cite this article: P.-G. Vincent et al., C. R. Mecanique 336 (2008).

  20. Void alignment and density profile applied to measuring cosmological parameters

    CERN Document Server

    Dai, De-Chang

    2015-01-01

    We study the orientation and density profiles of the cosmological voids with SDSS10 data. Using voids to test Alcock-Paczynski effect has been proposed and tested in both simulations and actual SDSS data. Previous observations imply that there exist an empirical stretching factor which plays an important role in the voids' orientation. Simulations indicate that this empirical stretching factor is caused by the void galaxies' peculiar velocities. Recently Hamaus et al. found that voids' density profiles are universal and their average velocities satisfy linear theory very well. In this article we first confirm that the stretching effect exists using independent analysis. We then apply the universal density profile to measure the cosmological parameters. We find that the void density profile can be a tool to measure the cosmological parameters.