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Sample records for crystal packing shows

  1. Crystal packing effects on protein loops.

    Science.gov (United States)

    Rapp, Chaya S; Pollack, Rena M

    2005-07-01

    The effects of crystal packing on protein loop structures are examined by (1) a comparison of loops in proteins that have been crystallized in alternate packing arrangements, and (2) theoretical prediction of loops both with and without the inclusion of the crystal environment. Results show that in a minority of cases, loop geometries are dependent on crystal packing effects. Explicit representation of the crystal environment in a loop prediction algorithm can be used to model these effects and to reconstruct the structures, and relative energies, of a loop in alternative packing environments. By comparing prediction results with and without the inclusion of the crystal environment, the loop prediction algorithm can further be used to identify cases in which a crystal structure does not represent the most stable state of a loop in solution. We anticipate that this capability has implications for structural biology.

  2. An effective packing density of binary cubic crystals

    Science.gov (United States)

    Eremin, I. E.; Eremina, V. V.; Sychev, M. S.; Moiseenko, V. G.

    2015-04-01

    The methodology of effective macroscopic calculation of numerical values of internuclear distances in binary crystals of a cubic crystal system is based on the use of coefficients of the structural packing density of the crystal lattice. The possibility of combining the reference data on the main physicochemical parameters of the substance is implemented by synthesis of the corresponding mathematical models.

  3. Packing interface energetics in different crystal forms of the λ Cro dimer.

    Science.gov (United States)

    Ahlstrom, Logan S; Miyashita, Osamu

    2014-07-01

    Variation among crystal structures of the λ Cro dimer highlights conformational flexibility. The structures range from a wild type closed to a mutant fully open conformation, but it is unclear if each represents a stable solution state or if one may be the result of crystal packing. Here we use molecular dynamics (MD) simulation to investigate the energetics of crystal packing interfaces and the influence of site-directed mutagenesis on them in order to examine the effect of crystal packing on wild type and mutant Cro dimer conformation. Replica exchange MD of mutant Cro in solution shows that the observed conformational differences between the wild type and mutant protein are not the direct consequence of mutation. Instead, simulation of Cro in different crystal environments reveals that mutation affects the stability of crystal forms. Molecular Mechanics Poisson-Boltzmann Surface Area binding energy calculations reveal the detailed energetics of packing interfaces. Packing interfaces can have diverse properties in strength, energetic components, and some are stronger than the biological dimer interface. Further analysis shows that mutation can strengthen packing interfaces by as much as ∼5 kcal/mol in either crystal environment. Thus, in the case of Cro, mutation provides an additional energetic contribution during crystal formation that may stabilize a fully open higher energy state. Moreover, the effect of mutation in the lattice can extend to packing interfaces not involving mutation sites. Our results provide insight into possible models for the effect of crystallization on Cro conformational dynamics and emphasize careful consideration of protein crystal structures.

  4. Crystal packing in two pH-dependent crystal forms of rhamnogalacturonan acetylesterase

    DEFF Research Database (Denmark)

    Mølgaard, Anne; Larsen, S.

    2004-01-01

    The glycoprotein rhamnogalacturonan acetylesterase from Aspergillus aculeatus has been crystallized in two crystal forms, an orthorhombic and a trigonal crystal form. In the orthorhombic crystal form, the covalently bound carbohydrate at one of the two N-glycosylation sites is involved in crystal...... contacts. The orthorhombic crystal form was obtained at pH 5.0 and the trigonal crystal form at pH 4.5. In one case, the two crystal forms were found in the same drop at pH 4.7. The differences in crystal packing in the two crystal forms can be explained by the pH-dependent variation in the protonation...

  5. Temperature-mediated polymorphism in molecular crystals: The impact on crystal packing and charge transport

    KAUST Repository

    Stevens, Loah A.

    2015-01-13

    We report a novel synthesis to ultra high purity 7,14-bis((trimethylsilyl)ethynyl)dibenzo[b,def]-chrysene (TMS-DBC) and the use of this material in the growth of single crystals by solution and vapor deposition techniques. We observe that the substrate temperature has a dramatic impact on the crystal growth, producing two distinct polymorphs of TMS-DBC; low temperature (LT) fine red needles and high temperature (HT) large yellow platelets. Single crystal X-ray crystallography confirms packing structures where the LT crystals form a 1D slipped-stack structure, while the HT crystals adopt a 2D brickwork motif. These polymorphs also represent a rare example where both are extremely stable and do not interconvert to the other crystal structure upon solvent or thermal annealing. Single crystal organic field-effect transistors of the LT and HT crystals show that the HT 2D brickwork motif produces hole mobilities as high as 2.1 cm2 V-1 s-1, while the mobility of the 1D structure is significantly lower, at 0.028 cm2 V-1 s-1. Electronic-structure calculations indicate that the superior charge transport in the brickwork polymorph in comparison to the slipped-stack polymorph is due to the presence of an increased dimensionality of the charge migration pathways.

  6. Mapping the distribution of packing topologies within protein interiors shows predominant preference for specific packing motifs

    Directory of Open Access Journals (Sweden)

    Banerjee Rahul

    2011-05-01

    Full Text Available Abstract Background Mapping protein primary sequences to their three dimensional folds referred to as the 'second genetic code' remains an unsolved scientific problem. A crucial part of the problem concerns the geometrical specificity in side chain association leading to densely packed protein cores, a hallmark of correctly folded native structures. Thus, any model of packing within proteins should constitute an indispensable component of protein folding and design. Results In this study an attempt has been made to find, characterize and classify recurring patterns in the packing of side chain atoms within a protein which sustains its native fold. The interaction of side chain atoms within the protein core has been represented as a contact network based on the surface complementarity and overlap between associating side chain surfaces. Some network topologies definitely appear to be preferred and they have been termed 'packing motifs', analogous to super secondary structures in proteins. Study of the distribution of these motifs reveals the ubiquitous presence of typical smaller graphs, which appear to get linked or coalesce to give larger graphs, reminiscent of the nucleation-condensation model in protein folding. One such frequently occurring motif, also envisaged as the unit of clustering, the three residue clique was invariably found in regions of dense packing. Finally, topological measures based on surface contact networks appeared to be effective in discriminating sequences native to a specific fold amongst a set of decoys. Conclusions Out of innumerable topological possibilities, only a finite number of specific packing motifs are actually realized in proteins. This small number of motifs could serve as a basis set in the construction of larger networks. Of these, the triplet clique exhibits distinct preference both in terms of composition and geometry.

  7. Mapping the distribution of packing topologies within protein interiors shows predominant preference for specific packing motifs.

    Science.gov (United States)

    Basu, Sankar; Bhattacharyya, Dhananjay; Banerjee, Rahul

    2011-05-24

    Mapping protein primary sequences to their three dimensional folds referred to as the 'second genetic code' remains an unsolved scientific problem. A crucial part of the problem concerns the geometrical specificity in side chain association leading to densely packed protein cores, a hallmark of correctly folded native structures. Thus, any model of packing within proteins should constitute an indispensable component of protein folding and design. In this study an attempt has been made to find, characterize and classify recurring patterns in the packing of side chain atoms within a protein which sustains its native fold. The interaction of side chain atoms within the protein core has been represented as a contact network based on the surface complementarity and overlap between associating side chain surfaces. Some network topologies definitely appear to be preferred and they have been termed 'packing motifs', analogous to super secondary structures in proteins. Study of the distribution of these motifs reveals the ubiquitous presence of typical smaller graphs, which appear to get linked or coalesce to give larger graphs, reminiscent of the nucleation-condensation model in protein folding. One such frequently occurring motif, also envisaged as the unit of clustering, the three residue clique was invariably found in regions of dense packing. Finally, topological measures based on surface contact networks appeared to be effective in discriminating sequences native to a specific fold amongst a set of decoys. Out of innumerable topological possibilities, only a finite number of specific packing motifs are actually realized in proteins. This small number of motifs could serve as a basis set in the construction of larger networks. Of these, the triplet clique exhibits distinct preference both in terms of composition and geometry.

  8. Atom interaction propensities of oxygenated chemical functions in crystal packings

    Directory of Open Access Journals (Sweden)

    Christian Jelsch

    2017-03-01

    Full Text Available The crystal contacts of several families of hydrocarbon compounds substituted with one or several types of oxygenated chemical groups were analyzed statistically using the Hirshfeld surface methodology. The propensity of contacts to occur between two chemical types is described with the contact enrichment descriptor. The systematic large enrichment ratios of some interactions like the O—H...O hydrogen bonds suggests that these contacts are a driving force in the crystal packing formation. The same statement holds for the weaker C—H...O hydrogen bonds in ethers, esters and ketones, in the absence of polar H atoms. The over-represented contacts in crystals of oxygenated hydrocarbons are generally of two types: electrostatic attractions (hydrogen bonds and hydrophobic interactions. While Cl...O interactions are generally avoided, in a minority of chloro-oxygenated hydrocarbons, significant halogen bonding does occur. General tendencies can often be derived for many contact types, but outlier compounds are instructive as they display peculiar or rare features. The methodology also allows the detection of outliers which can be structures with errors. For instance, a significant number of hydroxylated molecules displaying over-represented non-favorable oxygen–oxygen contacts turned out to have wrongly oriented hydroxyl groups. Beyond crystal packings with a single molecule in the asymmetric unit, the behavior of water in monohydrate compounds and of crystals with Z′ = 2 (dimers are also investigated. It was found in several cases that, in the presence of several oxygenated chemical groups, cross-interactions between different chemical groups (e.g. water/alcohols; alcohols/phenols are often favored in the crystal packings. While some trends in accordance with common chemical principles are retrieved, some unexpected results can however appear. For example, in crystals of alcohol–phenol compounds, the strong O—H...O hydrogen bonds between

  9. Liquid Crystal Research Shows Deformation By Drying

    Science.gov (United States)

    2003-01-01

    These images, from David Weitz's liquid crystal research, show ordered uniform sized droplets (upper left) before they are dried from their solution. After the droplets are dried (upper right), they are viewed with crossed polarizers that show the deformation caused by drying, a process that orients the bipolar structure of the liquid crystal within the droplets. When an electric field is applied to the dried droplets (lower left), and then increased (lower right), the liquid crystal within the droplets switches its alignment, thereby reducing the amount of light that can be scattered by the droplets when a beam is shone through them.

  10. Solution Coating of Superior Large-Area Flexible Perovskite Thin Films with Controlled Crystal Packing

    KAUST Repository

    Li, Jianbo

    2017-05-08

    Solution coating of organohalide lead perovskites offers great potential for achieving low-cost manufacturing of large-area flexible optoelectronics. However, the rapid coating speed needed for industrial-scale production poses challenges to the control of crystal packing. Herein, this study reports using solution shearing to confine crystal nucleation and growth in large-area printed MAPbI3 thin films. Near single-crystalline perovskite microarrays are demonstrated with a high degree of controlled macroscopic alignment and crystal orientation, which exhibit significant improvements in optical and optoelectronic properties comparing with their random counterparts, spherulitic, and nanograined films. In particular, photodetectors based on the confined films showing intense anisotropy in charge transport are fabricated, and the device exhibits significantly improved performance in all aspects by one more orders of magnitude relative to their random counterparts. It is anticipated that perovskite films with controlled crystal packing may find applications in high-performance, large-area printed optoelectronics, and solar cells.

  11. Effect of crystal packing on the structures of polymeric metallocenes.

    Science.gov (United States)

    Dinnebier, R E; van Smaalen, Sander; Olbrich, F; Carlson, S

    2005-02-21

    The pressure dependencies of the crystal structures of the polymeric metallocenes lithium cyclopentadienide (LiCp) and potassium cyclopentadienide (KCp) have been determined by synchrotron X-ray powder diffraction. The decrease of the volume of LiCp by 34% up to a pressure of p = 12.2 GPa and of KCp by 23% at p = 5.3 GPa as well as the bulk moduli of K = 7.7 GPa for LiCp and 4.9 GPa for KCp indicate a high compressibility for these compounds. The crystal structures of KCp have been determined up to p = 3.9 GPa. An increase of the bend angle is found from 45 degrees at p = 0 GPa up to 51 degrees at p = 3.9 GPa. This variation is completely explained by a model invoking attractive K+ Cp- interaction and repulsive nonbonded carbon-carbon interactions. It is proposed that the bend angle in the polymeric alkali metal metallocenes is the result of the optimization of the crystal packing.

  12. On plastic flow in notched hexagonal close packed single crystals

    Science.gov (United States)

    Selvarajou, Balaji; Kondori, Babak; Benzerga, A. Amine; Joshi, Shailendra P.

    2016-09-01

    The micromechanics of anisotropic plastic flow by combined slip and twinning is investigated computationally in single crystal notched specimens. Constitutive relations for hexagonal close packed materials are used which take into account elastic anisotropy, thirty potential deformation systems, various hardening mechanisms and rate-sensitivity. The specimens are loaded perpendicular to the c-axis but the presence of a notch generates three-dimensional triaxial stress states. The study is motivated by recent experiments on a polycrystalline magnesium alloy. To enable comparisons with these where appropriate, three sets of activation thresholds for the various deformation systems are used. For the conditions that most closely mimic the alloy material, attention is focused on the relative roles of pyramidal and prismatic slip, as well as on the emergence of {1012bar}[101bar1] extension twinning at sufficiently high triaxiality. In all cases, the spatial variations of stress triaxiality and plastic strain, inclusive of various system activities, are quantified along with their evolution upon straining. The implications of these findings in fundamental understanding of ductile failure of HCP alloys in general and Mg alloys in particular are discussed.

  13. How the Molecular Packing Affects the Room Temperature Phosphorescence in Pure Organic Compounds: Ingenious Molecular Design, Detailed Crystal Analysis, and Rational Theoretical Calculations.

    Science.gov (United States)

    Xie, Yujun; Ge, Yuwei; Peng, Qian; Li, Conggang; Li, Qianqian; Li, Zhen

    2017-02-21

    Long-lived phosphorescence at room temperature (RTP) from pure organic molecules is rare. Recent research reveals various crystalline organic molecules can realize RTP with lifetimes extending to the magnitude of second. There is little research on how molecular packing affecting RTP. Three compounds are designed with similar optical properties in solution, but tremendously different solid emission characteristics. By investigating the molecular packing arrangement in single crystals, it is found that the packing style of the compact face to face favors of long phosphorescence lifetime and high photoluminescence efficiency, with the lifetime up to 748 ms observed in the crystal of CPM ((9H-carbazol-9-yl)(phenyl)methanone). Theoretical calculation analysis also reveals this kind of packing style can remarkably reduce the singlet excited energy level and prompt electron communication between dimers. Surprisingly, CPM has two very similar single crystals, labeled as CPM and CPM-A, with almost identical crystal data, and the only difference is that molecules in CPM-A crystal take a little looser packing arrangement. X-ray diffraction and cross-polarization under magic spinning (13) C NMR spectra double confirm that they are different crystals. Interestingly, CPM-A crystal shows negligible RTP compared to the CPM crystal, once again proving that the packing style is critical to the RTP property.

  14. Can Crystal Symmetry and Packing Influence the Active Site Conformation of Homohexameric Purine Nucleoside Phosphorylases?

    Directory of Open Access Journals (Sweden)

    Marija Luić

    2016-06-01

    Full Text Available It is generaly believed that enzymes retain most of their functionality in the crystal form due to the large solvent content of protein crystals. This is facilitated by the fact that their natural environment in solution is not too far from the one found in the crystal form. Nevertheless, if the nature of the enzyme is such to require conformational changes, overcoming of the crystal packing constraints may prove to be too difficult. Such conformational change is present in one class of enzymes (purine nucleoside phosphorylases, that is the subject of our scientific interest for many years. The influence of crystal symmetry and crystal packing on the conformation of the active sites in the case of homohexameric purine nucleoside phosphorylases is presented and analysed. This work is licensed under a Creative Commons Attribution 4.0 International License.

  15. Substituent effect on the thermodynamic solubility of structural analogs: relative contribution of crystal packing and hydration.

    Science.gov (United States)

    Ozaki, Shunsuke; Nakagawa, Yoshiaki; Shirai, Osamu; Kano, Kenji

    2014-11-01

    Thermodynamic analysis of the solubility of benzoylphenylurea (BPU) derivatives was conducted to investigate the relative importance of crystal packing and hydration for improving solubility with minor structural modification. The contribution of crystal packing to solubility was evaluated from the change in Gibbs energy on the transition from the crystalline to liquid state. Hydration Gibbs energy was estimated using a linear free-energy relationship between octanol-water partition coefficients and gas-water partition coefficients. The established solubility model satisfactorily explained the relative thermodynamic solubility of the model compounds and revealed that crystal packing and hydration equally controlled solubility of the structural analogs. All hydrophobic substituents were undesirable for solubility in terms of hydration, as expected. On the other hand, some of these hydrophobic substituents destabilized crystal packing and improved the solubility of the BPU derivatives when their impact on crystal packing exceeded their negative influence on hydration. The replacement of a single substituent could cause more than a 10-fold enhancement in thermodynamic solubility; this degree of improvement was comparable to that generally achieved by amorphous formulations. Detailed analysis of thermodynamic solubility will allow us to better understand the true substituent effect and design drug-like candidates efficiently.

  16. Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.

    Science.gov (United States)

    Panini, Piyush; Venugopala, K N; Odhav, Bharti; Chopra, Deepak

    2014-08-01

    A new polymorph belonging to the tetrahydropyrimidinium class of compounds, namely 6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-2-(3-(trifluoromethylthio)phenylamino)-3,6-dihydropyrimidin-1-ium chloride, and a hydrate of 2-(3-bromophenylamino)-6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-3,6-dihydropyrimidin-1-ium chloride, have been isolated and characterized using single-crystal X-ray diffraction (XRD). A detailed comprehensive analysis of the crystal packing in terms of the associated intermolecular interactions and a quantification of their interaction energies have been performed for both forms of the two different organic salts (A and B) using X-ray crystallography and computational methods such as density functional theory (DFT) quantum mechanical calculations, PIXEL lattice-energy calculations (with decomposition of total lattice energy into the Coulombic, polarization, dispersion and repulsion contribution), the calculation of the Madelung constant (the EUGEN method), Hirshfeld and two-dimensional fingerprint plots. The presence of ionic [N-H](+)···Cl(-) and [C-H](+)···Cl(-) hydrogen bonds mainly stabilizes the crystal packing in both forms A and B, while in the case of B·H2O [N-H](+)···O(water) and O(water)-H···Cl(-) hydrogen bonds along with [N-H](+)···Cl(-) and [C-H](+)···Cl(-) provide stability to the crystal packing. The lattice-energy calculations from both PIXEL and EUGEN methods revealed that in the case of A, form (I) (monoclinic) is more stable whereas for B it is the anhydrous form that is more stable. The analysis of the `Madelung mode' of crystal packing of two forms of A and B and its hydrates suggest that differences exist in the position of the charged ions/atoms in the organic solid state. The R/E (distance-energy) plots for all the crystal structures show that the molecular pairs in their crystal packing are connected with either highly stabilizing (due to the presence of organic R(+) and Cl(-)) or highly

  17. Low-density crystal packing of human protein kinase CK2 catalytic subunit in complex with resorufin or other ligands

    DEFF Research Database (Denmark)

    Klopffleisch, Karsten; Issinger, Olaf Georg; Niefind, Karsten

    2012-01-01

    adopts a closed conformation correlating to a canonically established catalytic spine as is typical for eukaryotic protein kinases. In the corresponding crystal packing the hinge/helix αD region is nearly unaffected by crystal contacts, so that largely unbiased conformational adaptions are possible....... This is documented by published human CK2α structures with the same crystal packing but with an open hinge/helix αD region, one of which has been redetermined here with a higher symmetry. An overview of all published human CK2α crystal packings serves as the basis for a discussion of the factors that determine...

  18. Hydrogen Bonding: Between Strengthening the Crystal Packing and Improving Solubility of Three Haloperidol Derivatives

    Directory of Open Access Journals (Sweden)

    Hardeep Saluja

    2016-06-01

    Full Text Available The purpose of this study is to confirm the impact of polar functional groups on inter and intra-molecular hydrogen bonding in haloperidol (HP and droperidol (DP and, hence, their effects on dissolution using a new approach. To confirm our theory, a new molecule: deshydroxy-haloperidol (DHP was designed and its synthesis was requested from a contract laboratory. The molecule was then studied and compared to DP and HP. Unlike DHP, both the HP and DP molecules have hydrogen donor groups, therefore, DHP was used to confirm the relative effects of the hydrogen donor group on solubility and crystal packing. The solid dispersions of the three structurally related molecules: HP, DP, and DHP were prepared using PVPK30, and characterized using XRPD and IR. A comparative dissolution study was carried out in aqueous medium. The absence of a hydrogen bonding donor group in DHP resulted in an unexpected increase in its aqueous solubility and dissolution rate from solid dispersion, which is attributed to weaker crystal pack. The increased dissolution rate of HP and DP from solid dispersions is attributed to drug-polymer hydrogen bonding that interferes with the drug-drug intermolecular hydrogen bonding and provides thermodynamic stability of the dispersed drug molecules. The drug-drug intermolecular hydrogen bond is the driving force for precipitation and crystal packing.

  19. A novel opal closest-packing photonic crystal for naked-eye glucose detection.

    Science.gov (United States)

    Hong, Xiaodi; Peng, Yuan; Bai, Jialei; Ning, Baoan; Liu, Yuanyuan; Zhou, Zhijiang; Gao, Zhixian

    2014-04-09

    A novel opal closest-packing (OCP) photonic crystal (PC) is successfully prepared for naked-eye glucose detection. This PC is fabricated via a vertical convective self-assembly method with a new type of monodisperse microsphere polymerized by co-monomers, namely, methyl methacrylate (MMA), N-isopropylacrylamide (NIPA), and 3-acrylamidophenylboronic acid (AAPBA). The OCP PC has high stability and periodically-ordered structure, showing the desired structural color. The proposed PC material displays a red shift and reduced reflection intensity when detecting glucose molecules. The red-shift wavelength reaches 75 nm, which clearly changes the structural color from brilliant blue to emerald green. This visually distinguishable color change facilitates the detection of the glucose concentrations from 3 to 20 mm, which demonstrates the potential of the opal PC material for naked-eye detection. Thus, the novel PMMA–NIPA–AAPBA OCP PC is a simply prepared and sensitive material, which shows promising use in the diagnosis of diabetes mellitus and in real-time monitoring of diabetes. Different types of appropriated recognition groups are expected to be introduced into the 3D OCP PC to form new functional materials or chemical sensors, which will extensively broaden the PC material application.

  20. Role of intermolecular interaction in crystal packing: A competition between halogen bond and electrostatic interaction

    Science.gov (United States)

    Chen, Peng-Yuan; Zhang, Lin; Zhu, Shun-Guan; Cheng, Guang-Bin

    2017-03-01

    To investigate the competition between halogen bond and electrostatic interaction and their influence on the crystal packing, four novel solvates of 1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB) and 1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) were synthesized while the intermolecular forces and the contribution of each interaction were analyzed quantitatively. The electrostatic interaction is the main link between TCTNB, TBTNB and 1,4-dioxane respectively, while π-π interaction dominates in these two solvates of TCTNB/1,4-dimethylbenzene (PX) and TCTNB/mesitylene. The solvate interaction changes and varieties were illuminated by Hirshfeld surface analysis, and the group contributions were illustrated respectively. Molecular electrostatic potential surface (MEPs) with density functional theory (DFT) calculation was performed to compare the relative strength of electrostatic interaction and halogen bond. The result shows that MEPs can be used as a descriptor for determining the most possible intermolecular interaction under certain circumstances. The study presented here may provide the guidance for the design and synthesis of the complex with desired properties.

  1. Packing schemes of cavities in selected clathrasils and zeolites and the analogous packings of atoms in crystal structures

    DEFF Research Database (Denmark)

    Hem, Caroline Piper; Makovicky, Emil; Balic Zunic, Tonci

    2010-01-01

    Sizes of cavities and their packing schemes in selected zeolites and clathrasils were studied by means of least squares fitting of circumscribed spheres to them. Resulting packing of spheres of different diameters was analyzed by the coordinates of their centers, their volumes and sphericity...

  2. Packing schemes of cavities in selected clathrasils and zeolites and the analogous packings of atoms in crystal structures

    DEFF Research Database (Denmark)

    Hem, Caroline Piper; Makovicky, Emil; Balic Zunic, Tonci

    2010-01-01

    Sizes of cavities and their packing schemes in selected zeolites and clathrasils were studied by means of least squares fitting of circumscribed spheres to them. Resulting packing of spheres of different diameters was analyzed by the coordinates of their centers, their volumes and sphericity, and...

  3. Close-packed polymer crystals from two-monomer-connected precursors

    Science.gov (United States)

    Lee, Hong-Joon; Jo, Yong-Ryun; Kumar, Santosh; Yoo, Seung Jo; Kim, Jin-Gyu; Kim, Youn-Joong; Kim, Bong-Joong; Lee, Jae-Suk

    2016-09-01

    The design of crystalline polymers is intellectually stimulating and synthetically challenging, especially when the polymerization of any monomer occurs in a linear dimension. Such linear growth often leads to entropically driven chain entanglements and thus is detrimental to attempts to realize the full potential of conjugated molecular structures. Here we report the polymerization of two-monomer-connected precursors (TMCPs) in which two pyrrole units are linked through a connector, yielding highly crystalline polymers. The simultaneous growth of the TMCP results in a close-packed crystal in polypyrrole (PPy) at the molecular scale with either a hexagonal close-packed or face-centred cubic structure, as confirmed by high-voltage electron microscopy, and the structure that formed could be controlled by simply changing the connector. The electrical conductivity of the TMCP-based PPy is almost 35 times that of single-monomer-based PPy, demonstrating its promise for application in diverse fields.

  4. Closely packed Ge quantum dots in ITO matrix: influence of Ge crystallization on optical and electrical properties

    Science.gov (United States)

    Car, Tihomir; Nekić, Nikolina; Jerčinović, Marko; Salamon, Krešimir; Bogdanović-Radović, Iva; Delač Marion, Ida; Dasović, Jasna; Dražić, Goran; Ivanda, Mile; Bernstorff, Sigrid; Pivac, Branko; Kralj, Marko; Radić, Nikola; Buljan, Maja

    2016-06-01

    In the present work, a method for the low-temperature production of the material consisting of closely packed Ge QDs embedded in ITO matrix is described. The films are produced by magnetron sputtering deposition followed by thermal annealing. It is shown that the conductivity and optical properties of the films depend on the structure, Ge content in the ITO matrix as well as on the annealing conditions. The conductivity of the films changes up to seven orders of magnitude in dependence on the annealing conditions, and it shows transformation from semiconductor to metallic behavior. The optical properties are also strongly affected by the preparation and annealing conditions, so both conductivity and optical properties can be controllably manipulated. In addition, the crystallization of Ge is found to occur already at 300 °C, which is significantly lower than the crystallization temperature of Ge produced by the same method in silica and alumina matrices.

  5. Interrelation between crystal packing and small-molecule organic solar cell performance

    Energy Technology Data Exchange (ETDEWEB)

    Fitzner, Roland; Reinold, Egon; Mena-Osteritz, Elena; Baeuerle, Peter [Institut fuer Organische Chemie II und Neue Materialien, Universitaet Ulm (Germany); Elschner, Chris; Koerner, Christian; Riede, Moritz; Leo, Karl [Institut fuer Angewandte Photophysik, TU Dresden (Germany); Weil, Matthias [Institut fuer Chemische Technologien und Analytik, Abteilung Strukturchemie, TU Wien, Vienna (Austria); Uhrich, Christian; Pfeiffer, Martin [Heliatek GmbH, Dresden (Germany)

    2012-02-02

    X-ray investigations on single crystals of a series of terminally dicyanovinyl-substituted quaterthiophenes and co-evaporated blend layers with C{sub 60} give insight into molecular packing behavior and morphology, which are crucial parameters in the field of organic electronics. Structural characteristics on various levels and length scales are correlated with the photovoltaic performance of bulk heterojunction small-molecule organic solar cells. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  6. Probing crystal packing of uniformly (13)C-enriched powder samples using homonuclear dipolar coupling measurements.

    Science.gov (United States)

    Mollica, Giulia; Dekhil, Myriam; Ziarelli, Fabio; Thureau, Pierre; Viel, Stéphane

    2015-02-01

    The relationship between the crystal packing of powder samples and long-range (13)C-(13)C homonuclear dipolar couplings is presented and illustrated for the case of uniformly (13)C-enriched L-alanine and L-histidine·HCl·H2O. Dipolar coupling measurement is based on the partial reintroduction of dipolar interactions by spinning the sample slightly off-magic-angle, while the coupling of interest for a given spin pair is isolated with a frequency-selective pulse. A cost function is used to correlate the so-derived dipolar couplings to trial crystal structures of the samples under study. This procedure allowed for the investigation of the l-alanine space group and L-histidine·HCl·H2O space group and unit-cell parameters.

  7. Absolute configuration and crystal packing for three chiral drugs prone to spontaneous resolution: Guaifenesin, methocarbamol and mephenesin

    Science.gov (United States)

    Bredikhin, Alexander A.; Gubaidullin, Aidar T.; Bredikhina, Zemfira A.; Krivolapov, Dmitry B.; Pashagin, Alexander V.; Litvinov, Igor A.

    2009-02-01

    Popular chiral drugs, guaifenesin, methocarbamol, and mephenesin were investigated by single-crystal X-ray analysis both for enantiopure and racemic samples. The absolute configurations for all substances were established through Flack parameter method. The conglomerate-forming nature for the compounds was confirmed by equivalence of crystal characteristics of enantiopure and racemic samples. The molecular structures and crystal packing details were evaluated and compared with one another for all three investigated substances.

  8. Effect of the packing structure of silicon chunks on the melting process and carbon reduction in Czochralski silicon crystal growth

    Science.gov (United States)

    Liu, Xin; Nakano, Satoshi; Kakimoto, Koichi

    2017-06-01

    Carbon (C) contamination in Czochralski silicon (CZ-Si) crystal growth mainly originates from carbon monoxide (CO) generation on the graphite components, which reaches a maximum during the melting stage. Loading a crucible with poly-Si feedstock includes many technical details for optimization of the melting and growth processes. To investigate the effect of the packing structure of Si chunks on C accumulation in CZ-Si crystal growth, transient global simulations of heat and mass transport were performed for the melting process with different packing structures of poly-Si. The heat transport modeling took into account the effective thermal conductivity (ETC) of the Si feedstock, which is affected by the packing structure. The effect of the chunk size on the melting process and C accumulation were investigated by parametric studies of different packing structures. The heat transport and melting process in the crucible were affected by the ETC and the emissivity of the Si feedstock. It was found that smaller Si chunks packed in the upper part could speed up the melting process and smooth the power profile. Decreasing the duration of the melting process is favorable for reduction of C contamination in the Si feedstock. Parametric studies indicated that optimization of the melting process by the packing structure is possible and essential for C reduction in CZ-Si crystal growth.

  9. Two-phase modelling of equiaxed crystal sedimentation and thermomechanic stress development in the sedimented packed bed

    Science.gov (United States)

    Ludwig, A.; Vakhrushev, A.; Holzmann, T.; Wu, M.; Kharicha, A.

    2015-06-01

    During many industrial solidification processes equiaxed crystals form, grow and move. When those crystals are small they are carried by the melt, whereas when getting larger they sediment. As long as the volume fraction of crystals is below the packing limit, they are able to move relatively free. Crystals being backed in a so called packed bed form a semi-solid slurry, which may behave like a visco-plastic material. In addition, cooling-induced density increase of both, liquid and solid phases might lead to shrinkage of the whole casting domain. So deformation happens and gaps between casting and mold occur. In the present work, a two-phase Eulerian-Eulerian volume averaging model for describing the motion of equiaxed crystals in the melt is combined with a similar two-phase model for describing the dynamic of the packed bed. As constitutive equation for the solid skeleton in the packed bed Norton-Hoff law is applied. Shrinkage induced by density changes in the liquid or the solid phase is explicitly taken into account and handled by remeshing the calculation domain accordantly.

  10. Organic Semiconductor-Containing Supramolecules: Effect of Small Molecule Crystallization and Molecular Packing

    KAUST Repository

    Rancatore, Benjamin J.

    2016-01-21

    © 2016 American Chemical Society. Small molecules (SMs) with unique optical or electronic properties provide an opportunity to incorporate functionality into block copolymer (BCP)-based supramolecules. However, the assembly of supramolecules based on these highly crystalline molecules differs from their less crystalline counterparts. Here, two families of organic semiconductor SMs are investigated, where the composition of the crystalline core, the location (side- vs end-functionalization) of the alkyl solubilizing groups, and the constitution (branched vs linear) of the alkyl groups are varied. With these SMs, we present a systematic study of how the phase behavior of the SMs affects the overall assembly of these organic semiconductor-based supramolecules. The incorporation of SMs has a large effect on the interfacial curvature, the supramolecular periodicity, and the overall supramolecular morphology. The crystal packing of the SM within the supramolecule does not necessarily lead to the assembly of the comb block within the BCP microdomains, as is normally observed for alkyl-containing supramolecules. An unusual lamellar morphology with a wavy interface between the microdomains is observed due to changes in the packing structure of the small molecule within BCP microdomains. Since the supramolecular approach is modular and small molecules can be readily switched out, present studies provide useful guidance toward access supramolecular assemblies over several length scales using optically active and semiconducting small molecules.

  11. Modulating two-dimensional non-close-packed colloidal crystal arrays by deformable soft lithography.

    Science.gov (United States)

    Li, Xiao; Wang, Tieqiang; Zhang, Junhu; Yan, Xin; Zhang, Xuemin; Zhu, Difu; Li, Wei; Zhang, Xun; Yang, Bai

    2010-02-16

    We report a simple method to fabricate two-dimensional (2D) periodic non-close-packed (ncp) arrays of colloidal microspheres with controllable lattice spacing, lattice structure, and pattern arrangement. This method combines soft lithography technique with controlled deformation of polydimethylsiloxane (PDMS) elastomer to convert 2D hexagonal close-packed (hcp) silica microsphere arrays into ncp ones. Self-assembled 2D hcp microsphere arrays were transferred onto the surface of PDMS stamps using the lift-up technique, and then their lattice spacing and lattice structure could be adjusted by solvent swelling or mechanical stretching of the PDMS stamps. Followed by a modified microcontact printing (microcp) technique, the as-prepared 2D ncp microsphere arrays were transferred onto a flat substrate coated with a thin film of poly(vinyl alcohol) (PVA). After removing the PVA film by calcination, the ncp arrays that fell on the substrate without being disturbed could be lifted up, deformed, and transferred again by another PDMS stamp; therefore, the lattice feature could be changed step by step. Combining isotropic solvent swelling and anisotropic mechanical stretching, it is possible to change hcp colloidal arrays into full dimensional ncp ones in all five 2D Bravais lattices. This deformable soft lithography-based lift-up process can also generate patterned ncp arrays of colloidal crystals, including one-dimensional (1D) microsphere arrays with designed structures. This method affords opportunities and spaces for fabrication of novel and complex structures of 1D and 2D ncp colloidal crystal arrays, and these as-prepared structures can be used as molds for colloidal lithography or prototype models for optical materials.

  12. Double hexagonal close-packed structure revealed in a single colloidal crystal grain by Bragg rod analysis

    NARCIS (Netherlands)

    Meijer, J. M.; Shabalin, A.; Dronyak, R.; Yefanov, O. M.; Singer, A.; Kurta, R. P.; Lorenz, U.; Gorobstov, O.; Dzhigaev, D.; Gulden, J.; Byelov, D. V.; Zozulya, A. V.; Sprung, M.; Vartanyants, I. A.; Petukhov, Andrei V.

    2014-01-01

    A coherent X-ray diffraction study of a single colloidal crystal grain composed of silica spheres is reported. The diffraction data contain Bragg peaks and additional features in the form of Bragg rods, which are related to the stacking of the hexagonally close-packed layers. The profile of the Brag

  13. The fourth crystallographic closest packing unveiled in the gold nanocluster crystal

    Science.gov (United States)

    Gan, Zibao; Chen, Jishi; Wang, Juan; Wang, Chengming; Li, Man-Bo; Yao, Chuanhao; Zhuang, Shengli; Xu, An; Li, Lingling; Wu, Zhikun

    2017-03-01

    Metal nanoclusters have recently attracted extensive interest not only for fundamental scientific research, but also for practical applications. For fundamental scientific research, it is of major importance to explore the internal structure and crystallographic arrangement. Herein, we synthesize a gold nanocluster whose composition is determined to be Au60S6(SCH2Ph)36 by using electrospray ionization mass spectrometry and single crystal X-ray crystallography (SCXC). SCXC also reveals that Au60S6(SCH2Ph)36 consists of a fcc-like Au20 kernel protected by a pair of giant Au20S3(SCH2Ph)18 staple motifs, which contain 6 tetrahedral-coordinate μ4-S atoms not previously reported in the Au-S interface. Importantly, the fourth crystallographic closest-packed pattern, termed 6H left-handed helical (6HLH) arrangement, which results in the distinct loss of solid photoluminescence of amorphous Au60S6(SCH2Ph)36, is found in the crystals of Au60S6(SCH2Ph)36. The solvent-polarity-dependent solution photoluminescence is also demonstrated. Overall, this work provides important insights about the structure, Au-S bonding and solid photoluminescence of gold nanoclusters.

  14. Fabrication of size-controllable hexagonal non-close-packed colloidal crystals and binary colloidal crystals by pyrolysis combined with plasma-electron coirradiation of polystyrene colloidal monolayer.

    Science.gov (United States)

    Kim, Jae Joon; Li, Yue; Lee, Eun Je; Cho, Sung Oh

    2011-03-15

    We present an unprecedented and systematic route to controllably fabricate hexagonal non-close-packed (hncp) monolayer colloidal crystals and binary colloidal crystals (BCCs) based on plasma-electron coirradiation of polystyrene colloidal monolayers followed by thermal decomposition. Hncp colloidal crystals with tunable particle sizes and periods could be fabricated by changing the pristine colloidal particle size and the thermal decomposition time. In addition, BCCs and trimodal colloidal crystals that are composed of different-sized colloidal particles can also be fabricated by adding small particles on the prepared hncp colloidal crystals. Both the particle size ratio and the volume fraction of the BCCs can be widely tuned. These hncp colloidal crystals and BCCs have various potential applications as optical and photonic materials as well as in catalysis and sensors.

  15. Understanding Packing Patterns in Crystals by Analysis of Small Aggregates: A Case Study of CS2.

    Science.gov (United States)

    Singh, Gurmeet; Verma, Rahul; Gadre, Shridhar R

    2015-12-31

    The molecular electrostatic potential (MESP) of the CS2 molecule, in conjunction with the cluster building algorithm, is utilized for generating trial geometries of medium-sized (CS2)n (n = 5-8) aggregates. MESP features suggest crossed, parallel stacked, T-shaped and L-shaped geometries for CS2 clusters. These initial geometries are subjected to geometry optimization employing second-order Møller-Plesset (MP2) theory, with correlation consistent aug-cc-pvDZ (aDZ) basis set. Single-point energies at MP2/aTZ levels are calculated for the estimation of binding energies at complete basis set (CBS) limit. The minimal nature of the reported structures is confirmed by doing vibrational frequency run at MP2/aDZ level of theory using the molecular tailoring approach (MTA). The two- and three-body interaction energies are computed for clusters with n = 5, 6, and 7 and these are suggestive of change in contact patterns with increasing n. Such an analysis is found to offer a qualitative explanation of the packing pattern found in the crystal structure.

  16. Molecular imprinted opal closest-packing photonic crystals for the detection of trace 17β-estradiol in aqueous solution.

    Science.gov (United States)

    Sai, Na; Wu, Yuntang; Sun, Zhong; Huang, Guowei; Gao, Zhixian

    2015-11-01

    A novel opal closest-packing (OCP) photonic crystal (PC) was prepared by the introduction of molecular imprinting technique into the OCP PC. This molecular imprinted (MI)-OCP PC was fabricated via a vertical convective self-assembly method using 17β-estradiol (E2) as template molecules for monitoring E2 in aqueous solution. Morphology characterization showed that the MI-OCP PC possessed a highly ordered three-dimensional (3D) periodically-ordered structure, showing the desired structural color. The proposed PC material displayed a reduced reflection intensity when detecting E2 in water environment, because the molecular imprinting recognition events make the optical characteristics of PC change. The Bragg diffraction intensity decreased by 19.864 a.u. with the increase of E2 concentration from 1.5 ng mL(-1) to 364.5 ng mL(-1) within 6 min, whereas there were no obvious peak intensity changes for estriol, estrone, cholesterol, testosterone and diethylstilbestrol, indicating that the MI-OCP PC had selective and rapid response for E2 molecules. The adsorption results showed that the OCP structure and homogeneous layers were created in the MI-OCP PC with higher adsorption capacity. Thus, it was learned the MI-OCP PC is a simple prepared, sensitive, selective, and easy operative material, which shows promising use in routine supervision for residue detection in food and environment.

  17. One more chiral drug prone to spontaneous resolution: Binary phase diagram, absolute configuration, and crystal packing of bevantolol hydrochloride

    Science.gov (United States)

    Bredikhina, Zemfira A.; Zakharychev, Dmitry V.; Gubaidullin, Aidar T.; Bredikhin, Alexander A.

    2009-11-01

    Spontaneous resolution of cardioselective β1-adrenergic blocker bevantolol hydrochloride1·HCl was established by IR spectroscopy, differential scanning calorimetry, and by single crystal X-ray analysis both for enantiopure and racemic samples. The absolute configuration of 1·HCl was evaluated through Flack parameter method. The molecular structure and crystal packing details were evaluated; the symmetry independent fragment of the P1 unit cell consists of two molecules which have almost identical spatial arrangement, but differ sufficiently in the nature of nitrogen atoms: quaternary form in one case and free amine form in the other.

  18. Z-score biological significance of binding hot spots of protein interfaces by using crystal packing as the reference state.

    Science.gov (United States)

    Liu, Qian; Wong, Limsoon; Li, Jinyan

    2012-12-01

    Characterization of binding hot spots of protein interfaces is a fundamental study in molecular biology. Many computational methods have been proposed to identify binding hot spots. However, there are few studies to assess the biological significance of binding hot spots. We introduce the notion of biological significance of a contact residue for capturing the probability of the residue occurring in or contributing to protein binding interfaces. We take a statistical Z-score approach to the assessment of the biological significance. The method has three main steps. First, the potential score of a residue is defined by using a knowledge-based potential function with relative accessible surface area calculations. A null distribution of this potential score is then generated from artifact crystal packing contacts. Finally, the Z-score significance of a contact residue with a specific potential score is determined according to this null distribution. We hypothesize that residues at binding hot spots have big absolute values of Z-score as they contribute greatly to binding free energy. Thus, we propose to use Z-score to predict whether a contact residue is a hot spot residue. Comparison with previously reported methods on two benchmark datasets shows that this Z-score method is mostly superior to earlier methods. This article is part of a Special Issue entitled: Computational Methods for Protein Interaction and Structural Prediction.

  19. Chiral crystal of a C2v-symmetric 1,3-diazaaulene derivative showing efficient optical second harmonic generation

    KAUST Repository

    Ma, Xiaohua

    2011-03-01

    Achiral nonlinear optical (NLO) chromophores 1,3-diazaazulene derivatives, 2-(4â€-aminophenyl)-6-nitro-1,3-diazaazulene (APNA) and 2-(4â€-N,N-diphenylaminophenyl)-6-nitro-1,3-diazaazulene (DPAPNA), were synthesized with high yield. Despite the moderate static first hyperpolarizabilities (β0) for both APNA [(136 ± 5) à - 10-30 esu] and DPAPNA [(263 ± 20) à - 10-30 esu], only APNA crystal shows a powder efficiency of second harmonic generation (SHG) of 23 times that of urea. It is shown that the APNA crystallization driven cooperatively by the strong H-bonding network and the dipolar electrostatic interactions falls into the noncentrosymmetric P2 12121 space group, and that the helical supramolecular assembly is solely responsible for the efficient SHG response. To the contrary, the DPAPNA crystal with centrosymmetric P-1 space group is packed with antiparalleling dimmers, and is therefore completely SHG-inactive. 1,3-Diazaazulene derivatives are suggested to be potent building blocks for SHG-active chiral crystals, which are advantageous in high thermal stability, excellent near-infrared transparency and high degree of designing flexibility. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011 Optical crystals based on 1,3-diazaazulene derivatives are reported as the first example of organic nonlinear optical crystal whose second harmonic generation activity is found to originate solely from the chirality of their helical supramolecular orientation. The strong H-bond network forming between adjacent choromophores is found to act cooperatively with dipolar electrostatic interactions in driving the chiral crystallization of this material. Copyright © 2011 Wiley Periodicals, Inc.

  20. Crystal structures of two bis-(iodo-meth-yl)benzene derivatives: similarities and differences in the crystal packing.

    Science.gov (United States)

    McAdam, C John; Hanton, Lyall R; Moratti, Stephen C; Simpson, Jim

    2015-12-01

    The isomeric derivatives 1,2-bis-(iodo-meth-yl)benzene, (I), and 1,3-bis-(iodo-meth-yl)benzene (II), both C8H8I2, were prepared by metathesis from their di-bromo analogues. The ortho-derivative, (I), lies about a crystallographic twofold axis that bis-ects the C-C bond between the two iodo-methyl substituents. The packing in (I) relies solely on C-H⋯I hydrogen bonds supported by weak parallel slipped π-π stacking inter-actions [inter-centroid distance = 4.0569 (11) Å, inter-planar distance = 3.3789 (8) Å and slippage = 2.245 Å]. While C-H⋯I hydrogen bonds are also found in the packing of (II), type II, I⋯I halogen bonds [I⋯I = 3.8662 (2) Å] and C-H⋯π contacts feature prominently in stabilizing the three-dimensional structure.

  1. Structure and stability of designed TPR protein superhelices: unusual crystal packing and implications for natural TPR proteins.

    Science.gov (United States)

    Kajander, Tommi; Cortajarena, Aitziber L; Mochrie, Simon; Regan, Lynne

    2007-07-01

    The structure and stability of repeat proteins has been little studied in comparison to the properties of the more familiar globular proteins. Here, the structure and stability of designed tetratricopeptide-repeat (TPR) proteins is described. The TPR is a 34-amino-acid motif which adopts a helix-turn-helix structure and occurs as tandem repeats. The design of a consensus TPR motif (CTPR) has previously been described. Here, the crystal structures and stabilities of proteins that contain eight or 20 identical tandem repeats of the CTPR motif (CTPR8 and CTPR20) are presented. Both CTPR8 and CTPR20 adopt a superhelical overall structure. The structures of the different-length CTPR proteins are compared with each other and with the structures of natural TPR domains. Also, the unusual and perhaps unique crystal-packing interactions resulting in pseudo-infinite crystalline superhelices observed in the different crystal forms of CTPR8 and CTPR20 are discussed. Finally, it is shown that the thermodynamic behavior of CTPR8 and CTPR20 can be predicted from the behavior of other TPRs in this series using an Ising model-based analysis. The designed protein series CTPR2-CTPR20 covers the natural size repertoire of TPR domains and as such is an excellent model system for natural TPR proteins.

  2. Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases

    Directory of Open Access Journals (Sweden)

    Thomas Hammerschmidt

    2016-02-01

    Full Text Available The moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-packed (TCP phases as obtained from density-functional theory (DFT calculations. We apply the moments to establish a measure for the difference between two crystal structures and to characterize volume changes and internal relaxations. The second moment provides access to volume variations of the unit cell and of the atomic coordination polyhedra. Higher moments reveal changes in the longer-ranged coordination shells due to internal relaxations. Normalization of the higher moments leads to constant (A15,C15 or very similar (χ, C14, C36, μ, and σ higher moments of the DFT-relaxed TCP phases across the 4d and 5d transition-metal series. The identification and analysis of internal relaxations is demonstrated for atomic-size differences in the V-Ta system and for different magnetic orderings in the C14-Fe 2 Nb Laves phase.

  3. Br...Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes.

    Science.gov (United States)

    Suarez, Sebastián A; Muller, Federico; Gutiérrez Suburu, Matías E; Fonrouge, Ana; Baggio, Ricardo F; Cukiernik, Fabio D

    2016-10-01

    The crystalline structures of four homologues of the 1,2-dibromo-4,5-dialkoxybenzene series [Br2C6H2(OCnH2n + 1)2 for n = 2, 12, 14 and 18] have been solved by means of single-crystal crystallography. Comparison along the series, including the previously reported n = 10 and n = 16 derivatives, shows a clear metric trend (b and c essentially fixed along the series and a growing linearly with n), in spite of some subtle differences in space groups and/or packing modes. A uniform packing pattern for the aliphatic chains has been found for the n = 12 to 18 homologues, which slightly differs from that of the n = 10 derivative. The crystalline structures of all the higher homologues (n = 10-18) seem to arise from van der Waals interchain interactions and, to a lesser extent, type II Br...Br interactions. The dominant role of interchain interactions provides direct structural support for the usual interpretation of melting point trends like that found along this series. Atoms in Molecules (AIM) analysis allows a comparison of the relative magnitude of the interchain and Br...Br interactions, an analysis validated by the measured melting enthalpies.

  4. The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics.

    Science.gov (United States)

    Fanfrlík, Jindřich; Přáda, Adam; Padělková, Zdeňka; Pecina, Adam; Macháček, Jan; Lepšík, Martin; Holub, Josef; Růžička, Aleš; Hnyk, Drahomír; Hobza, Pavel

    2014-09-15

    The chalcogen bond is a nonclassical σ-hole-based noncovalent interaction with emerging applications in medicinal chemistry and material science. It is found in organic compounds, including 2D aromatics, but has so far never been observed in 3D aromatic inorganic boron hydrides. Thiaboranes, harboring a sulfur heteroatom in the icosahedral cage, are candidates for the formation of chalcogen bonds. The phenyl-substituted thiaborane, synthesized and crystalized in this study, forms sulfur⋅⋅⋅π type chalcogen bonds. Quantum chemical analysis revealed that these interactions are considerably stronger than both in their organic counterparts and in the known halogen bond. The reason is the existence of a highly positive σ-hole on the positively charged sulfur atom. This discovery expands the possibilities of applying substituted boron clusters in crystal engineering and drug design.

  5. The quaternary structure of the amidase from Geobacillus pallidus RAPc8 is revealed by its crystal packing

    Energy Technology Data Exchange (ETDEWEB)

    Agarkar, Vinod B. [Advanced Research Centre for Applied Microbiology, Department of Biotechnology, University of the Western Cape, Private Bag X17, Bellville 7535 (South Africa); Kimani, Serah W. [Department of Molecular and Cell Biology, University of Cape Town, Rondebosch (South Africa); Cowan, Donald A.; Sayed, Muhammed F.-R. [Advanced Research Centre for Applied Microbiology, Department of Biotechnology, University of the Western Cape, Private Bag X17, Bellville 7535 (South Africa); Sewell, B. Trevor, E-mail: sewell@uctvms.uct.ac.za [Electron Microscope Unit, University of Cape Town, Rondebosch (South Africa); Advanced Research Centre for Applied Microbiology, Department of Biotechnology, University of the Western Cape, Private Bag X17, Bellville 7535 (South Africa)

    2006-12-01

    The amidase from G. pallidus RAPc8, a moderate thermophile, converts amides to the corresponding acids and ammonia and has application as an industrial catalyst. RAPc8 amidase has been cloned, expressed and purified, and then crystallized using the hanging-drop vapour-diffusion method. The amidase from Geobacillus pallidus RAPc8, a moderate thermophile, is a member of the nitrilase enzyme superfamily. It converts amides to the corresponding acids and ammonia and has application as an industrial catalyst. RAPc8 amidase has been cloned and functionally expressed in Escherichia coli and has been purified by heat treatment and a number of chromatographic steps. The enzyme was crystallized using the hanging-drop vapour-diffusion method. Crystals produced in the presence of 1.2 M sodium citrate, 400 mM NaCl, 100 mM sodium acetate pH 5.6 were selected for X-ray diffraction studies. A data set having acceptable statistics to 1.96 Å resolution was collected under cryoconditions using an in-house X-ray source. The space group was determined to be primitive cubic P4{sub 2}32, with unit-cell parameter a = 130.49 (±0.05) Å. The structure was solved by molecular replacement using the backbone of the hypothetical protein PH0642 from Pyrococcus horikoshii (PDB code 1j31) with all non-identical side chains substituted with alanine as a probe. There is one subunit per asymmetric unit. The subunits are packed as trimers of dimers with D3 point-group symmetry around the threefold axis in such a way that the dimer interface seen in the homologues is preserved.

  6. Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole.

    Science.gov (United States)

    Curtis, Farren; Wang, Xiaopeng; Marom, Noa

    2016-08-01

    We present an analysis of putative structures of tricyano-1,4-dithiino[c]-isothiazole (TCS3), generated within the sixth crystal structure prediction blind test. Typical packing motifs are identified and characterized in terms of distinct patterns of close contacts and regions of electrostatic and dispersion interactions. We find that different dispersion-inclusive density functional theory (DFT) methods systematically favor specific packing motifs, which may affect the outcome of crystal structure prediction efforts. The effect of crystal packing on the electronic and optical properties of TCS3 is investigated using many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation (BSE). We find that a structure with Pna21 symmetry and a bilayer packing motif exhibits intermolecular bonding patterns reminiscent of π-π stacking and has markedly different electronic and optical properties than the experimentally observed P21/n structure with a cyclic dimer motif, including a narrower band gap, enhanced band dispersion and broader optical absorption. The Pna21 bilayer structure is close in energy to the observed structure and may be feasible to grow.

  7. Crystal structures of MBi{sub 2}Br{sub 7} (M = Rb, Cs) - filled variants of AX{sub 7} sphere packing

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Jen-Hui; Wolff, Alexander [Fachrichtung Chemie und Lebensmittelchemie, Technische Universitaet Dresden, 01062 Dresden (Germany); Ruck, Michael [Fachrichtung Chemie und Lebensmittelchemie, Technische Universitaet Dresden, 01062 Dresden (Germany); Max-Planck-Institut fuer Chemische Physik fester Stoffe, Noethnitzer Str. 40, 01187 Dresden (Germany)

    2016-03-15

    The reinvestigation of the pseudo-binary systems MBr-BiBr{sub 3} (M = Rb, Cs) revealed two new phases with composition MBi{sub 2}Br{sub 7}. Both compounds are hygroscopic and show brilliant yellow color. The crystal structures were solved from X-ray single crystal diffraction data. The isostructural compounds adopt a new structure type in the triclinic space group P anti 1. The lattice parameters are a = 755.68(3) pm, b = 952.56(3) pm, c = 1044.00(4) pm, α = 76.400(2) , β = 84.590(2) , γ = 76.652(2) for RbBi{sub 2}Br{sub 7} and a = 758.71(5) pm, b = 958.23(7) pm, c = 1060.24(7) pm, α = 76.194(3) , β = 83.844(4) , γ = 76.338(3) for CsBi{sub 2}Br{sub 7}. The crystal structures consist of M{sup +} cations in anticuboctahedral coordination by bromide ions and bromidobismuthate(III) layers {sup 2}{sub ∞}[Bi{sub 2}Br{sub 7}]{sup -}. The 2D layers comprise pairs of BiBr{sub 6} octahedra sharing a common edge. The Bi{sub 2}Br{sub 10} double octahedra are further connected by common vertices. The bismuth(III) atoms increase their mutual distance in the double octahedra by off-centering so that the BiBr{sub 6} octahedra are distorted. The CsBi{sub 2}Br{sub 7} type can be interpreted as a common hexagonal close sphere packing of M and Br atoms, in which 1/4 of the octahedral voids are filled by Bi atoms. The structure type was systematically analyzed and compared with alternative types of common packings. The existence of a compound with the suggested composition CsBiBr{sub 4} could not be verified experimentally. (Copyright copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Fabrication of size-controllable hexagonal non-close-packed colloidal crystals and binary colloidal crystals by pyrolysis combined with plasma-electron co-irradiation of polystyrene colloidal monolaye

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jae Joon

    2011-02-15

    We present an unprecedented and systematic route to controllably fabricate hexagonal non-close-packed (HNCP) monolayer colloidal crystals and binary colloidal crystals (BCCs) based on plasma-electron co-irradiation of polystyrene colloidal monolayers followed by thermal decomposition. HNCP colloidal crystals with tunable particle sizes and periods could be fabricated by changing the pristine colloidal particle size and the thermal decomposition time. In addition, BCCs and trimodal colloidal crystals that are composed of different-sized colloidal particles can also be fabricated by adding small particles on the prepared HNCP colloidal crystals. Both the particle size ratio and the volume fraction of the BCCs can be widely tuned. These HNCP colloidal crystals and BCCs have various potential applications as optical and photonic materials as well as in catalysis and sensors.

  9. Vitamin K 3 family members - Part II: Single crystal X-ray structures, temperature-induced packing polymorphism, magneto-structural correlations and probable anti-oncogenic candidature

    Science.gov (United States)

    Rane, Sandhya; Ahmed, Khursheed; Salunke-Gawali, Sunita; Zaware, Santosh B.; Srinivas, D.; Gonnade, Rajesh; Bhadbhade, Mohan

    2008-12-01

    Temperature-induced packing polymorphism is observed for vitamin K 3 (menadione, 3-methyl-1,4-naphthoquinone, 1). Form 1a crystallizes at 300 K and 1b at 277 K both in the same space group P2 1/ c. Form 1b contains one molecule per asymmetric unit, performing anisotropy in g-factor viz. g z = 2.0082, g y = 2.0055 and g x = 2.0025, whereas form 1a contains two molecules in its asymmetric unit. Vitamin K 3 family members 2, [2-hydroxy vitamin K 3] and 3, [2-hydroxy-1-oximino vitamin K 3] also perform intrinsic neutral active naphthosemiquinone valence tautomers even in dark having spin concentrations due to hydrogen bonding and aromatic stacking interactions which are compared to vitamin K 3. The significant lateral C-H⋯O and O-H⋯π bifurcated or π-π ∗ interactions are discussed for molecular associations and radical formations. X-ray structure of 3 revealed π-π ∗ stack dimers as radicals signatured in EPR as triplet with five hyperfine splits [ Ā( 14N) = 11.9 G]. The centrosymmetric biradicals in 3 show diamagnetism at high temperature but below 10 K it shows paramagnetism with μeff as 0.19 B.M. Vitamin K 3 and its family members inhibit biological activities of acid phosphatase ( APase), which are proportional to their spin concentrations. This may relate to their probable anti-oncogenic candidature in future.

  10. Sent packing: protein engineering generates a new crystal form of Pseudomonas aeruginosa DsbA1 with increased catalytic surface accessibility

    Energy Technology Data Exchange (ETDEWEB)

    McMahon, Roisin M., E-mail: r.mcmahon1@uq.edu.au; Coinçon, Mathieu; Tay, Stephanie; Heras, Begoña [University of Queensland, 306 Carmody Road, Brisbane, Queensland 4072 (Australia); Morton, Craig J. [Biota Holdings Limited, Unit 10, 585 Blackburn Road, Notting Hill, Victoria 3168 (Australia); Scanlon, Martin J. [Monash University, 381 Royal Parade, Parkville, Victoria 3052 (Australia); Martin, Jennifer L. [University of Queensland, 306 Carmody Road, Brisbane, Queensland 4072 (Australia)

    2015-11-26

    The crystal structure of a P. aeruginosa DsbA1 variant is more suitable for fragment-based lead discovery efforts to identify inhibitors of this antimicrobial drug target. In the reported structures the active site of the protein can simultaneously bind multiple ligands introduced in the crystallization solution or via soaking. Pseudomonas aeruginosa is an opportunistic human pathogen for which new antimicrobial drug options are urgently sought. P. aeruginosa disulfide-bond protein A1 (PaDsbA1) plays a pivotal role in catalyzing the oxidative folding of multiple virulence proteins and as such holds great promise as a drug target. As part of a fragment-based lead discovery approach to PaDsbA1 inhibitor development, the identification of a crystal form of PaDsbA1 that was more suitable for fragment-soaking experiments was sought. A previously identified crystallization condition for this protein was unsuitable, as in this crystal form of PaDsbA1 the active-site surface loops are engaged in the crystal packing, occluding access to the target site. A single residue involved in crystal-packing interactions was substituted with an amino acid commonly found at this position in closely related enzymes, and this variant was successfully used to generate a new crystal form of PaDsbA1 in which the active-site surface is more accessible for soaking experiments. The PaDsbA1 variant displays identical redox character and in vitro activity to wild-type PaDsbA1 and is structurally highly similar. Two crystal structures of the PaDsbA1 variant were determined in complex with small molecules bound to the protein active site. These small molecules (MES, glycerol and ethylene glycol) were derived from the crystallization or cryoprotectant solutions and provide a proof of principle that the reported crystal form will be amenable to co-crystallization and soaking with small molecules designed to target the protein active-site surface.

  11. Map showing the thickness of loosely packed sediments and the depth to bedrock in the Sugar House quadrangle, Salt Lake County, Utah

    Science.gov (United States)

    McGregor, Edward E.; Van Horn, Richard; Arnow, Ted

    1974-01-01

    This map provides information on the location and distribution of three general types of geologic materials in part of Salt Lake County, including the southeastern part of Salt Lake City, Utah. These materials have different physical properties that are pertinent to comprehensive planning and zoning, land-use studies, and engineering usage. The map should be of use in preliminary studies to determine the depth to different  general types of foundation material and to determine the potential for settlement of the ground surface during major earthquakes, which could result in damage to waterlines, gaslines, large buildings, and other major engineering structures.The lines on the map are generalized. Lines showing the thickness of loosely packed sediments are based on drillers’ logs of 27 water wells in and near the 35-square-mile part of the quadrangle west of the mountains – less than one data point for each square mile. Lines showing the depth to bedrock are based on indirect geophysical data, and the data points are more widely scattered. The map may be useful as a general guide in planning, but investigations by qualified specialists should be made for detailed evaluations of specific areas.references to other reports of possible interest to the reader are included at the end of this text.

  12. Real-Time Packing Behavior of Core-Shell Silica@Poly(N-isopropylacrylamide Microspheres as Photonic Crystals for Visualizing in Thermal Sensing

    Directory of Open Access Journals (Sweden)

    Karthikeyan Manivannan

    2016-12-01

    Full Text Available We grafted thermo-responsive poly(N-isopropylacrylamide (PNIPAM brushes from monodisperse SiO2 microspheres through surface-initiated atom transfer radical polymerization (SI ATRP to generate core-shell structured SiO2@PNIPAM microspheres (SPMs. Regular-sized SPMs dispersed in aqueous solution and packed as photonic crystals (PCs in dry state. Because of the microscale of the SPMs, the packing behavior of the PCs in water can be observed by optical microscopy. By increasing the temperature above the lower critical solution temperature (LCST of PNIPAM, the reversible swelling and shrinking of the PNIPAM shell resulted in dispersion and precipitation (three-dimensional aggregation of the SPM in aqueous solution. The SPMs were microdispersed in a water layer to accommodate the aggregation along two dimensions. In the microdispersion, the SPMs are packed as PCs with microscale spacing between SPMs below the LCST. When the temperature is increased above the LCST, the microdispersed PCs exhibited a close-packed arrangement along two dimensions with decreased spacing between SPMs. The change in spacing with increasing temperature above the LCST resulted in a color change from red to blue, which could be observed by the naked eye at an incident angle. Thus, the SPM array could be applied as a visual temperature sensor.

  13. Ultrasonography shows disappearance of monosodium urate crystal deposition on hyaline cartilage after sustained normouricemia is achieved.

    Science.gov (United States)

    Thiele, Ralf G; Schlesinger, Naomi

    2010-02-01

    This study aimed at determining whether lowering serum urate (SU) to less than 6 mg/dl in patients with gout affects ultrasonographic findings. Seven joints in five patients with monosodium urate (MSU) crystal proven gout and hyperuricemia were examined over time with serial ultrasonography. Four of the five patients were treated with urate lowering drugs (ULDs) (allopurinol, n = 3; probenecid, n = 1). One patient was treated with colchicine alone. Attention was given to changes in a hyperechoic, irregular coating of the hyaline cartilage in the examined joints (double contour sign or "urate icing"). This coating was considered to represent precipitate of MSU crystals. Index joints included metacarpophalangeal (MCP) joints (n = 2), knee joints (n = 3), and first metatarsophalangeal (MTP) joints (n = 2). The interval between baseline and follow-up images ranged from 7 to 18 months. Serial SU levels were obtained during the follow-up period. During the follow-up period, three patients treated with ULD (allopurinol, n = 2; probenecid, n = 1) achieved a SU level of or =7 mg/dl. In one patient treated with allopurinol, SU levels improved from 13 to 7 mg/dl during the follow-up period. Decrease, but not resolution of the hyperechoic coating was seen in this patient. In the patient treated with colchicine alone, SU levels remained >8 mg/dl, and no sonographic change was observed. In our patients, sonographic signs of deposition of MSU crystals on the surface of hyaline cartilage disappeared completely if sustained normouricemia was achieved. This is the first report showing that characteristic sonographic changes are influenced by ULDs once SU levels remain < or =6 mg/dl for 7 months or more. Sonographic changes of gout correlate with SU levels and may be a non-invasive means to track changes in the uric acid pool. Larger prospective studies are needed to further assess these potentially important findings.

  14. Layering, melting, and recrystallization of a close-packed micellar crystal under steady and large-amplitude oscillatory shear flows

    Energy Technology Data Exchange (ETDEWEB)

    López-Barrón, Carlos R., E-mail: carlos.r.lopez-barron@exxonmobil.com [ExxonMobil Chemical Company, Baytown Technology and Engineering Complex, Baytown, Texas 77520 (United States); Wagner, Norman J. [Center for Neutron Science, Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, Delaware 19716 (United States); Porcar, Lionel [Institute Laue-Langevin, BP 156, F38042 Grenoble Cedex 9 (France)

    2015-05-15

    The rheology and three-dimensional microstructure of a concentrated viscoelastic solution of the triblock copolymer poly(ethylene oxide){sub 106}-poly(propylene oxide){sub 68}-poly(ethylene oxide){sub 106} (Pluronic F127) in the protic ionic liquid ethylammonium nitrate are measured by small angle neutron scattering (SANS) under flow in three orthogonal planes. This solution's shear-thinning viscosity is due to the formation of two-dimensional hexagonal close-packed (HCP) sliding layer structure. Shear-melting of the crystalline structure is observed without disruption of the self-assembled micelles, resulting in a change in flow properties. Spatially resolved measurements in the 1–2 plane reveal that both shear-melting and sliding are not uniform across the Couette gap. Melting and recrystallization of the HCP layers occur cyclically during a single large amplitude oscillatory shear (LAOS) cycle, in agreement with the “stick-slip” flow mechanism proposed by Hamley et al. [Phys. Rev. E 58, 7620–7628 (1998)]. Analysis of 3D “structural” Lissajous curves show that the cyclic melting and sliding are direct functions of the strain rate amplitude and show perfect correlation with the cyclic stress response during LAOS. Both viscosity and structural order obey the Delaware–Rutgers rule. Combining rheology with in situ spatiotemporally resolved SANS is demonstrated to elucidate the structural origins of the nonlinear rheology of complex fluids.

  15. Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal

    Energy Technology Data Exchange (ETDEWEB)

    Miller, Nichole Cates; Gysel, Roman; Sweetnam, Sean; McGehee, Michael D. [Department of Materials Science and Engineering, Stanford University, Stanford, CA (United States); Cho, Eunkyung [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA (United States); School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA (United States); Junk, Matthias J.N.; Chmelka, Bradley F. [Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, CA (United States); Risko, Chad; Kim, Dongwook; Bredas, Jean-Luc [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA (United States); Miller, Chad E. [Department of Materials Science and Engineering, Stanford University, Stanford, CA (United States); Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, CA (United States); Richter, Lee J.; Kline, R. Joseph [National Institute of Standards and Technology, Gaithersburg, MD (United States); Heeney, Martin; McCulloch, Iain [Department of Chemistry, Imperial College London (United Kingdom); Amassian, Aram [King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering Division, Thuwal (Saudi Arabia); Acevedo-Feliz, Daniel; Knox, Christopher [King Abdullah University of Science and Technology (KAUST), Visualization Core Laboratory, Thuwal (Saudi Arabia); Hansen, Michael Ryan; Dudenko, Dmytro [Max Planck Institute for Polymer Research, Mainz (Germany); Toney, Michael F. [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, CA (United States)

    2012-11-27

    The molecular packing in a polymer: fullerene bimolecular crystal is determined using X-ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid-state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron-donating polymer is significantly disrupted by the incorporation of the electron-accepting fullerene molecules, which introduce twists and bends along the polymer backbone and 1D electron-conducting fullerene channels. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal

    KAUST Repository

    Miller, Nichole Cates

    2012-09-05

    The molecular packing in a polymer: fullerene bimolecular crystal is determined using X-ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid-state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron-donating polymer is significantly disrupted by the incorporation of the electron-accepting fullerene molecules, which introduce twists and bends along the polymer backbone and 1D electron-conducting fullerene channels. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Using Latex Balls and Acrylic Resin Plates to Investigate the Stacking Arrangement and Packing Efficiency of Metal Crystals

    Science.gov (United States)

    Ohashi, Atsushi

    2015-01-01

    A high-school third-year or undergraduate first-semester general chemistry laboratory experiment introducing simple-cubic, face-centered cubic, body-centered cubic, and hexagonal closest packing unit cells is presented. Latex balls and acrylic resin plates are employed to make each atomic arrangement. The volume of the vacant space in each cell is…

  18. A 3D MOF showing unprecedented solvent-induced single-crystal-to-single-crystal transformation and excellent CO2 adsorption selectivity at room temperature.

    Science.gov (United States)

    Qin, Tao; Gong, Jun; Ma, Junhan; Wang, Xin; Wang, Yonghua; Xu, Yan; Shen, Xuan; Zhu, Dunru

    2014-12-28

    A water stable porous 3D metal-organic framework, [Cu3L2(μ3-OH)2(μ2-H2O)]·2DMA (1, mother crystal, H2L = 2,2'-dinitrobiphenyl-4,4'-dicarboxylic acid, DMA = N,N-dimethylacetamide), shows unprecedented irreversible solvent-induced substitutions of bridging aqua ligands and guest-exchanges in single-crystal-to-single-crystal (SCSC) transformations at room temperature (RT), producing quantitatively three daughter crystals, [Cu3L2(μ3-OH)2]·2S (2: 2A, S = acetone; 2B, S = 2-propanol; 2C, S = 2-butanol), which exhibit reversible interconversion by guest-exchanges at RT in SCSC transformations. MOF 1 shows excellent separation selectivity (128) of CO2/N2 at RT and is a better sorbent of micro-solid-phase extraction (μ-SPE) than currently known benchmark ZIF-8.

  19. HEXAGONAL CLOSE-PACKED C-60

    NARCIS (Netherlands)

    de Boer, Jan; van Smaalen, Sander; Petricek, Vaclav; Dusek, Michal P.; Verheijen, Marcel A.; Meijer, G.

    1994-01-01

    C60 crystals were grown from purified powder material with a multiple sublimation technique. In addition to crystals wit a cubic close-packed (ccp) arrangement, crystals were found with a hexagonal close-packed (hcp) structure. Detailed crystallographic evidence is given, including complete refineme

  20. The early crystal nucleation process in hard spheres shows synchronised ordering and densification

    Science.gov (United States)

    Berryman, Joshua T.; Anwar, Muhammad; Dorosz, Sven; Schilling, Tanja

    2016-12-01

    We investigate the early part of the crystal nucleation process in the hard sphere fluid using data produced by computer simulation. We find that hexagonal order manifests continuously in the overcompressed liquid, beginning approximately one diffusion time before the appearance of the first "solid-like" particle of the nucleating cluster, and that a collective influx of particles towards the nucleation site occurs simultaneously to the ordering process: the density increases leading to nucleation are generated by the same individual particle displacements as the increases in order. We rule out the presence of qualitative differences in the early nucleation process between medium and low overcompressions and also provide evidence against any separation of translational and orientational order on the relevant lengthscales.

  1. Nature of packs used in propellant modeling.

    Science.gov (United States)

    Maggi, F; Stafford, S; Jackson, T L; Buckmaster, J

    2008-04-01

    In recent years we have constructed closely packed spheres using the Lubachevsky-Stillinger algorithm to generate morphological models of heterogeneous solid propellants. Improvements to the algorithm now allow us to create large polydisperse packs on a laptop computer, and to create monodisperse packs with packing fractions greater than 70% which display significant crystal order. The use of these models in the physical context motivates efforts to examine in some detail the nature of the packs, including certain statistical properties. We compare packing fractions for binary packs with long-known experimental data. Also, we discuss the near-neighbor number and the radial distribution function (RDF) for monodisperse packs and make comparisons with experimental data. We also briefly discuss the RDF for bidisperse packs. We also consider bounded monodisperse packs, and pay particular attention to the near-wall structure where we identify significant order.

  2. Molecular Structure and Crystal Packing of n-Type Semiconducting Material 3′,3′-(1,4-Phenylene)bis{2′-(4′′-trifluoromethyl)phenyl}acrylonitrile

    OpenAIRE

    Tetsuji Moriguchi; Shuichi Nagamatsu; Tatsuo Okauchi; Akihiko Tsuge; Wataru Takashima; Shuji Hayase

    2014-01-01

    The exact molecular structure and the crystal packing of the n-type semiconducting material 3′,3′-(1,4-phenylene)bis{2′-(4′′-trifluoromethyl)phenyl}acrylonitrile was determined by a single crystal X-ray diffraction with twin treatment technique. The air-stable product was crystallized from dichloromethane-hexane mixed solution. The solid-state structure is the example of a typical π-π stacking with side intermolecular CN–H short contact networks.

  3. Packing in protein cores

    Science.gov (United States)

    Gaines, J. C.; Clark, A. H.; Regan, L.; O'Hern, C. S.

    2017-07-01

    Proteins are biological polymers that underlie all cellular functions. The first high-resolution protein structures were determined by x-ray crystallography in the 1960s. Since then, there has been continued interest in understanding and predicting protein structure and stability. It is well-established that a large contribution to protein stability originates from the sequestration from solvent of hydrophobic residues in the protein core. How are such hydrophobic residues arranged in the core; how can one best model the packing of these residues, and are residues loosely packed with multiple allowed side chain conformations or densely packed with a single allowed side chain conformation? Here we show that to properly model the packing of residues in protein cores it is essential that amino acids are represented by appropriately calibrated atom sizes, and that hydrogen atoms are explicitly included. We show that protein cores possess a packing fraction of φ ≈ 0.56 , which is significantly less than the typically quoted value of 0.74 obtained using the extended atom representation. We also compare the results for the packing of amino acids in protein cores to results obtained for jammed packings from discrete element simulations of spheres, elongated particles, and composite particles with bumpy surfaces. We show that amino acids in protein cores pack as densely as disordered jammed packings of particles with similar values for the aspect ratio and bumpiness as found for amino acids. Knowing the structural properties of protein cores is of both fundamental and practical importance. Practically, it enables the assessment of changes in the structure and stability of proteins arising from amino acid mutations (such as those identified as a result of the massive human genome sequencing efforts) and the design of new folded, stable proteins and protein-protein interactions with tunable specificity and affinity.

  4. Packing Smart

    Centers for Disease Control (CDC) Podcasts

    2011-08-22

    In this podcast for kids, the Kidtastics talk about packing a lunch that's not boring and is full of the power and energy kids need to make it through the day.  Created: 8/22/2011 by National Center for Emerging and Zoonotic Infectious Diseases (NCEZID).   Date Released: 8/22/2011.

  5. Power Packing

    Centers for Disease Control (CDC) Podcasts

    2011-08-16

    In this podcast for kids, the Kidtastics talk about how to pack a lunch safely, to help keep you from getting sick.  Created: 8/16/2011 by National Center for Emerging and Zoonotic Infectious Diseases (NCEZID).   Date Released: 8/16/2011.

  6. Structure of crystals of hard colloidal spheres

    Energy Technology Data Exchange (ETDEWEB)

    Pusey, P.N.; van Megen, W.; Bartlett, P.; Ackerson, B.J.; Rarity, J.G.; Underwood, S.M. (Royal Signals and Radar Establishment, Malvern, WR14 3PS, United Kingsom (GB) Department of Applied Physics, Royal Melbourne Institute of Technology, Melbourne, Victoria, Australia School of Chemistry, Bristol University, Bristol, BS8 1TS, United Kingdom Department of Physics, Oklahoma State University, Stillwater, Oklahoma 74078)

    1989-12-18

    We report light-scattering measurements of powder diffraction patterns of crystals of essentially hard colloidal spheres. These are consistent with structures formed by stacking close-packed planes of particles in a sequence of permitted lateral positions, {ital A},{ital B},{ital C}, which shows a high degree of randomness. Crystals grown slowly, while still containing many stacking faults, show a tendency towards face-centered-cubic packing: possible explanations for this observation are discussed.

  7. Hard convex lens-shaped particles: Densest-known packings and phase behavior

    Energy Technology Data Exchange (ETDEWEB)

    Cinacchi, Giorgio, E-mail: giorgio.cinacchi@uam.es [Departamento de Física Teórica de la Materia Condensada, Instituto de Física de la Materia Condensada (IFIMAC), Instituto de Ciencias de Materiales “Nicolás Cabrera,” Universidad Autónoma de Madrid, Campus de Cantoblanco, E-28049 Madrid (Spain); Torquato, Salvatore, E-mail: torquato@princeton.edu [Department of Chemistry, Department of Physics, Institute for the Science and Technology of Materials, Program for Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544 (United States)

    2015-12-14

    By using theoretical methods and Monte Carlo simulations, this work investigates dense ordered packings and equilibrium phase behavior (from the low-density isotropic fluid regime to the high-density crystalline solid regime) of monodisperse systems of hard convex lens-shaped particles as defined by the volume common to two intersecting congruent spheres. We show that, while the overall similarity of their shape to that of hard oblate ellipsoids is reflected in a qualitatively similar phase diagram, differences are more pronounced in the high-density crystal phase up to the densest-known packings determined here. In contrast to those non-(Bravais)-lattice two-particle basis crystals that are the densest-known packings of hard (oblate) ellipsoids, hard convex lens-shaped particles pack more densely in two types of degenerate crystalline structures: (i) non-(Bravais)-lattice two-particle basis body-centered-orthorhombic-like crystals and (ii) (Bravais) lattice monoclinic crystals. By stacking at will, regularly or irregularly, laminae of these two crystals, infinitely degenerate, generally non-periodic in the stacking direction, dense packings can be constructed that are consistent with recent organizing principles. While deferring the assessment of which of these dense ordered structures is thermodynamically stable in the high-density crystalline solid regime, the degeneracy of their densest-known packings strongly suggests that colloidal convex lens-shaped particles could be better glass formers than colloidal spheres because of the additional rotational degrees of freedom.

  8. Valve Packing

    Science.gov (United States)

    1992-01-01

    "S Glass" yarn was originally developed by NASA for high temperature space and aeronautical applications. When John Crane, Inc. required material that would withstand temperatures higher than 1,200 degrees Fahrenheit, they contacted Owens-Corning, which had developed a number of applications for the material. John Crane combines the yarn with other components to make Style 287-I packing. The product can be used in chemical processing operations, nuclear power stations, petroleum products, etc. Advantages include increased service life and reduced maintenance costs.

  9. Protein packing quality using Delaunay complexes

    DEFF Research Database (Denmark)

    Fonseca, Rasmus; Winter, Pawel; Karplus, Kevin

    2011-01-01

    A new method for estimating the packing quality of protein structures is presented. Atoms in high quality protein crystal structures are very uniformly distributed which is difficult to reproduce using structure prediction methods. Packing quality measures can therefore be used to assess structures...... of low quality and even to refine them. Previous methods mainly use the Voronoi cells of atoms to assess packing quality. The presented method uses only the lengths of edges in the Delaunay complex which is faster to compute since volumes of Voronoi cells are not evaluated explicitly. This is a novel...... application of the Delaunay complex that can improve the speed of packing quality computations. Doing so is an important step for, e.g., integrating packing measures into structure refinement methods. High- and low-resolution X-ray crystal structures were chosen to represent well- and poorly-packed structures...

  10. SOLUTION CRYSTALLIZATION OF METALLOCENE SHORT CHAIN BRANCHED POLYETHYLENE: MORPHOLOGY AND MECHANISM

    Institute of Scientific and Technical Information of China (English)

    Qiang Fu; Rong-ni Du; Fang-Chyou Chiu

    2000-01-01

    Solution crystallization of metallocene short chain branched polyethylene (SCBPE) was carried out and very nice single crystals were obtained. Compared with single crystals grown from linear polyethylene, SCBPE single crystals are dirty due to intermolecular heterogeneity The crystal morphology changes with crystallization temperatures. Lozenge, truncated lozenge, hexagonal, rounded and elongated crystal morphologies have been found at much lower crystallization temperature than in linear polyethylene. The electron diffraction shows there is a possibility that the single crystals may have hexagonal packing in a crystallization temperature range. The lateral habits of single crystal are discussed based on roughening theories.

  11. Enol-enamine tautomerism in crystals of 1,3-bis(pyridin-2-yl) propan-2-one: a combined crystallographic and quantum-chemical investigation of the effect of packing on tautomerization processes.

    Science.gov (United States)

    Godsi, Oded; Turner, Boaz; Suwinska, Kinga; Peskin, Uri; Eichen, Yoav

    2004-10-20

    The enolpyridine, OH-ketoenamime, NH equilibrium in crystals of 1,3-bis(pyridin-2-yl)propan-2-one was studied using temperature-dependent single-crystal X-ray diffraction. The relative population of the different tautomers was found to be sensitive to the temperature in the range of 100-300 K, illustrating the small thermodynamic difference between these two tautomers. This energy resemblance is partially attributed to the molecular packing in the crystal, where the molecules are arranged in the form of dimers. Ab initio electronic energy calculations (HF/6-31G** and MP2/6-31G**) reveal the effect of dimerization in the crystal on the electronic energy levels. Several tautomeric states were identified in the dimer of 1,3-bis(pyridin-2-yl)propan-2-one. A model is proposed in which four of these dimer states are populated in the crystal at ambient temperatures. The crystallographic data were treated according to this four-state dimer model, suggesting that the free energy of the OH-NH dimers is higher than that of the OH-OH dimers by 120 +/- 10 cal mol(-1) and that the NH-NH dimers are yet higher in free energy by 50 +/- 10 cal mol(-1).

  12. The pursuit of perfect packing

    CERN Document Server

    Weaire, Denis

    2000-01-01

    In 1998 Thomas Hales dramatically announced the solution of a problem that has long teased eminent mathematicians: what is the densest possible arrangement of identical spheres? The Pursuit of Perfect Packing recounts the story of this problem and many others that have to do with packing things together. The examples are taken from mathematics, physics, biology, and engineering, including the arrangement of soap bubbles in foam, atoms in a crystal, the architecture of the bee''s honeycomb, and the structure of the Giant''s Causeway. Using an informal style and with key references, the book also includes brief accounts of the lives of many of the scientists who devoted themselves to problems of packing over many centuries, together with wry comments on their efforts. It is an entertaining introduction to the field for both specialists and the more general public.

  13. Modulation of calcium oxalate dihydrate growth by selective crystal-face binding of phosphorylated osteopontin and polyaspartate peptide showing occlusion by sectoral (compositional) zoning.

    Science.gov (United States)

    Chien, Yung-Ching; Masica, David L; Gray, Jeffrey J; Nguyen, Sarah; Vali, Hojatollah; McKee, Marc D

    2009-08-28

    Calcium oxalate dihydrate (COD) mineral and the urinary protein osteopontin/uropontin (OPN) are commonly found in kidney stones. To investigate the effects of OPN on COD growth, COD crystals were grown with phosphorylated OPN or a polyaspartic acid-rich peptide of OPN (DDLDDDDD, poly-Asp(86-93)). Crystals grown with OPN showed increased dimensions of the {110} prismatic faces attributable to selective inhibition at this crystallographic face. At high concentrations of OPN, elongated crystals with dominant {110} faces were produced, often with intergrown, interpenetrating twin crystals. Poly-Asp(86-93) dose-dependently elongated crystal morphology along the {110} faces in a manner similar to OPN. In crystal growth studies using fluorescently tagged poly-Asp(86-93) followed by imaging of crystal interiors using confocal microscopy, sectoral (compositional) zoning in COD was observed resulting from selective binding and incorporation (occlusion) of peptide exclusively into {110} crystal sectors. Computational modeling of poly-Asp(86-93) adsorption to COD {110} and {101} surfaces also suggests increased stabilization of the COD {110} surface and negligible change to the natively stable {101} surface. Ultrastructural, colloidal-gold immunolocalization of OPN by transmission electron microscopy in human stones confirmed an intracrystalline distribution of OPN. In summary, OPN and its poly-Asp(86-93) sequence similarly affect COD mineral growth; the {110} crystallographic faces become enhanced and dominant attributable to {110} face inhibition by the protein/peptide, and peptides can incorporate into the mineral phase. We, thus, conclude that the poly-Asp(86-93) domain is central to the OPN ability to interact with the {110} faces of COD, where it binds to inhibit crystal growth with subsequent intracrystalline incorporation (occlusion).

  14. Improved Online Square-into-Square Packing

    OpenAIRE

    Brubach, Brian

    2014-01-01

    In this paper, we show an improved bound and new algorithm for the online square-into-square packing problem. This two-dimensional packing problem involves packing an online sequence of squares into a unit square container without any two squares overlapping. The goal is to find the largest area $\\alpha$ such that any set of squares with total area $\\alpha$ can be packed. We show an algorithm that can pack any set of squares with total area $\\alpha \\leq 3/8$ into a unit square in an online se...

  15. Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing

    KAUST Repository

    Sutton, Christopher

    2017-03-13

    We examine the properties of six recently synthesized rubrene derivatives (with substitutions on the side phenyl rings) that show vastly different crystal structures. In order to understand how packing in the solid state affects the excited states and couplings relevant for singlet fission, the lowest excited singlet (S), triplet (T), multiexciton (TT), and charge-transfer (CT) states of the rubrene derivatives are compared to known singlet fission materials [tetracene, pentacene, 5,12-diphenyltetracene (DPT), and rubrene itself]. While a small difference of less than 0.2 eV is calculated for the S and TT energies, a range of 0.50 to 1.2 eV in the CT energies and nearly 3 orders of magnitude in the electronic couplings are computed for the rubrene derivatives in their crystalline packings, which strongly affects the role of the CT state in facilitating SF. To rationalize experimental observations of singlet fission occurring in amorphous phases of rubrene, DPT, and tetracene, we use molecular dynamics (MD) simulations to assess the impact of molecular packing and orientations and to gain a better understanding of the parameters that control singlet fission in amorphous films compared to crystalline packings. The MD simulations point to a crystalline-like packing for thin films of tetracene; on the other hand, DPT, rubrene, and the rubrene derivatives all show various degrees of disorder with a number of sites that have larger electronic couplings than in the crystal, which can facilitate singlet fission in such thin films. Our analysis underlines the potential of these materials as promising candidates for singlet fission and helps understand how various structural motifs affect the critical parameters that control the ability of a system to undergo singlet fission.

  16. Cationic cobaltammine as anion receptor: Synthesis, characterization, single crystal X-ray structure and packing analysis of hexaamminecobalt(III) chloride ( R, R)-tartrate monohydrate

    Science.gov (United States)

    Bala, Ritu; Sharma, Raj Pal; Venugopalan, Paloth; Harrison, William T. A.

    2007-03-01

    In an effort to utilize the [Co(NH 3) 6] 3+ cation as a new anion receptor (binding agent) for dihydroxy dicarboxylate anion i.e., tartrate, orange single crystals of hexaamminecobalt(III) chloride ( R, R)-tartrate monohydrate, [Co(NH 3) 6]Cl(C 4H 4O 6)·H 2O, were obtained by reacting hexaamminecobalt(III) chloride with potassium-sodium tartrate tetrahydrate in a 1:1 molar ratio in hot water. The single crystal X-ray structure determination of [Co(NH 3) 6]Cl(C 4H 4O 6)·H 2O revealed that a distinctive network of hydrogen bonding interactions (N-H⋯O, N-H⋯Cl -, O-H⋯O) stabilize the crystal lattice. This is the first complex salt of hexaamminecobalt(III) with dihydroxy dicarboxylate anion i.e., tartrate.

  17. The relationship between efficient packing and glass-forming ability in hard-sphere systems

    Science.gov (United States)

    Zhang, Kai

    2014-03-01

    When supercooled liquids are rapidly quenched at rates R exceeding a critical value Rc, they avoid crystallization and form amorphous solids, such as bulk metallic glasses (BMGs). However, engineering applications of BMGs are often limited by the high cost of the constituent elements and their small casting thickness. Thus, we seek to design particular alloys with controllable stoichiometry and maximal critical cooling rate Rc. We perform numerical simulations to compress binary hard-sphere mixtures into glasses as a function of the particle size ratio and stoichiometry. We measure the packing fraction and local structural order for each glass to determine the critical compression rate. We find that large packing fraction differences between the crystalline and amorphous states implies poor glass forming ability, whereas small packing fraction differences yield better glass-formers. In addition, we show that an abundance of icosahedral order in amorphous packings enhances the glass forming ability of the mixtures. NSF MRSEC DMR-1119826, DMR-1006537, CBET-0968013.

  18. Packing hyperspheres in high-dimensional Euclidean spaces.

    Science.gov (United States)

    Skoge, Monica; Donev, Aleksandar; Stillinger, Frank H; Torquato, Salvatore

    2006-10-01

    We present a study of disordered jammed hard-sphere packings in four-, five-, and six-dimensional Euclidean spaces. Using a collision-driven packing generation algorithm, we obtain the first estimates for the packing fractions of the maximally random jammed (MRJ) states for space dimensions d=4, 5, and 6 to be phi(MRJ) approximately 0.46, 0.31, and 0.20, respectively. To a good approximation, the MRJ density obeys the scaling form phi(MRJ)=c1/2(d)+(c2d)/2d, where c1=-2.72 and c2=2.56, which appears to be consistent with the high-dimensional asymptotic limit, albeit with different coefficients. Calculations of the pair correlation function g2(r) and structure factor S(k) for these states show that short-range ordering appreciably decreases with increasing dimension, consistent with a recently proposed "decorrelation principle," which, among other things, states that unconstrained correlations diminish as the dimension increases and vanish entirely in the limit d-->infinity. As in three dimensions (where phi(MRJ) approximately 0.64), the packings show no signs of crystallization, are isostatic, and have a power-law divergence in g2(r) at contact with power-law exponent approximately 0.4. Across dimensions, the cumulative number of neighbors equals the kissing number of the conjectured densest packing close to where g2(r) has its first minimum. Additionally, we obtain estimates for the freezing and melting packing fractions for the equilibrium hard-sphere fluid-solid transition, phi(F) approximately 0.32 and phi(M) approximately 0.39, respectively, for d=4, and phi(F) approximately 0.20 and phi(M) approximately 0.25, respectively, for d=5. Although our results indicate the stable phase at high density is a crystalline solid, nucleation appears to be strongly suppressed with increasing dimension.

  19. Circle Packing for Origami Design Is Hard

    CERN Document Server

    Demaine, Erik D; Lang, Robert J

    2010-01-01

    We show that deciding whether a given set of circles can be packed into a rectangle, an equilateral triangle, or a unit square are NP-hard problems, settling the complexity of these natural packing problems. On the positive side, we show that any set of circles of total area 1 can be packed into a square of size 8/pi=2.546... These results are motivated by problems arising in the context of origami design.

  20. The diffraction of X-rays by close-packed polytypic crystals containing single stacking faults. Pt. 3. Measurements of diffraction effects caused by stacking faults in plate or film form samples

    Energy Technology Data Exchange (ETDEWEB)

    Michalski, E. [Military Acad. of Technol., Warsaw (Poland). Inst. of Tech. Phys.; Piecek, W. [Military Acad. of Technol., Warsaw (Poland). Inst. of Tech. Phys.; Demianiuk, M. [Military Acad. of Technol., Warsaw (Poland). Inst. of Tech. Phys.

    1995-07-01

    A theory that describes the diffraction effects from stacking faults in close-packed polytypic crystal structures was developed in two previous papers of this series. In this paper, attention is paid to the measurement of these diffraction effects for the cases where needle-shaped or rod-like specimens cannot be made from the given sample (e.g. thin films) or when single-crystal samples should not be destroyed for preparing such specimens. For this purpose, methods of measurement based on standard X-ray diffraction equipment such as oscillation or Weissenberg cameras and a powder diffraction diffractometer have been developed A complete description of the limitation of the area of the reciprocal lattice that can intersect the Ewald sphere has been provided. Examples of the results obtained by these methods are given. The diffractometer two-dimensional scanning method, which allows an undistorted reciprocal lattice to be recorded and higher precision and results more convenient for mathematical treatment than in photographic methods to be obtained, seems to be especially interesting. (orig.).

  1. Connection between the packing efficiency of binary hard spheres and the glass-forming ability of bulk metallic glasses

    Science.gov (United States)

    Zhang, Kai; Smith, W. Wendell; Wang, Minglei; Liu, Yanhui; Schroers, Jan; Shattuck, Mark D.; O'Hern, Corey S.

    2014-09-01

    We perform molecular dynamics simulations to compress binary hard spheres into jammed packings as a function of the compression rate R, size ratio α, and number fraction xS of small particles to determine the connection between the glass-forming ability (GFA) and packing efficiency in bulk metallic glasses (BMGs). We define the GFA by measuring the critical compression rate Rc, below which jammed hard-sphere packings begin to form "random crystal" structures with defects. We find that for systems with α ≳0.8 that do not demix, Rc decreases strongly with ΔϕJ, as Rc˜exp(-1/ΔϕJ2), where ΔϕJ is the difference between the average packing fraction of the amorphous packings and random crystal structures at Rc. Systems with α ≲0.8 partially demix, which promotes crystallization, but we still find a strong correlation between Rc and ΔϕJ. We show that known metal-metal BMGs occur in the regions of the α and xS parameter space with the lowest values of Rc for binary hard spheres. Our results emphasize that maximizing GFA in binary systems involves two competing effects: minimizing α to increase packing efficiency, while maximizing α to prevent demixing.

  2. Connection between the packing efficiency of binary hard spheres and the glass-forming ability of bulk metallic glasses.

    Science.gov (United States)

    Zhang, Kai; Smith, W Wendell; Wang, Minglei; Liu, Yanhui; Schroers, Jan; Shattuck, Mark D; O'Hern, Corey S

    2014-09-01

    We perform molecular dynamics simulations to compress binary hard spheres into jammed packings as a function of the compression rate R, size ratio α, and number fraction x(S) of small particles to determine the connection between the glass-forming ability (GFA) and packing efficiency in bulk metallic glasses (BMGs). We define the GFA by measuring the critical compression rate R(c), below which jammed hard-sphere packings begin to form "random crystal" structures with defects. We find that for systems with α≳0.8 that do not demix, R(c) decreases strongly with Δϕ(J), as R(c)∼exp(-1/Δϕ(J)(2)), where Δϕ(J) is the difference between the average packing fraction of the amorphous packings and random crystal structures at R(c). Systems with α≲0.8 partially demix, which promotes crystallization, but we still find a strong correlation between R(c) and Δϕ(J). We show that known metal-metal BMGs occur in the regions of the α and x(S) parameter space with the lowest values of R(c) for binary hard spheres. Our results emphasize that maximizing GFA in binary systems involves two competing effects: minimizing α to increase packing efficiency, while maximizing α to prevent demixing.

  3. A triclinic crystal structure of the carboxy-terminal domain of HIV-1 capsid protein with four molecules in the asymmetric unit reveals a novel packing interface

    Science.gov (United States)

    Lampel, Ayala; Yaniv, Oren; Berger, Or; Bacharach, Eran; Gazit, Ehud; Frolow, Felix

    2013-01-01

    The Gag precursor is the major structural protein of the virion of human immunodeficiency virus-1 (HIV-1). Capsid protein (CA), a cleavage product of Gag, plays an essential role in virus assembly both in Gag-precursor multimerization and in capsid core formation. The carboxy-terminal domain (CTD) of CA contains 20 residues that are highly conserved across retroviruses and constitute the major homology region (MHR). Genetic evidence implies a role for the MHR in interactions between Gag precursors during the assembly of the virus, but the structural basis for this role remains elusive. This paper describes a novel triclinic structure of the HIV-1 CA CTD at 1.6 Å resolution with two canonical dimers of CA CTD in the asymmetric unit. The canonical dimers form a newly identified packing interface where interactions of four conserved MHR residues take place. This is the first structural indication that these MHR residues participate in the putative CTD–CTD interactions. These findings suggest that the molecules forming this novel interface resemble an intermediate structure that participates in the early steps of HIV-1 assembly. This interface may therefore provide a novel target for antiviral drugs. PMID:23722834

  4. Patchy particle packing under electric fields.

    Science.gov (United States)

    Song, Pengcheng; Wang, Yufeng; Wang, Yu; Hollingsworth, Andrew D; Weck, Marcus; Pine, David J; Ward, Michael D

    2015-03-01

    Colloidal particles equipped with two, three, or four negatively charged patches, which endow the particles with 2-fold, 3-fold, or tetrahedral symmetries, form 1D chains, 2D layers, and 3D packings when polarized by an AC electric field. Two-patch particles, with two patches on opposite sides of the particle (2-fold symmetry) pack into the cmm plane group and 3D packings with I4mm space group symmetry, in contrast to uncharged spherical or ellipsoidal colloids that typically crystallize into a face-centered ABC layer packing. Three-patch particles (3-fold symmetry) form chains having a 21 screw axis symmetry, but these chains pair in a manner such that each individual chain has one-fold symmetry but the pair has 21 screw axis symmetry, in an arrangement that aligns the patches that would favor Coulombic interactions along the chain. Surprisingly, some chain pairs form unanticipated double-helix regions that result from mutual twisting of the chains about each other, illustrating a kind of polymorphism that may be associated with nucleation from short chain pairs. Larger 2D domains of the three-patch particles crystallize in the p6m plane group with alignment (with respect to the field) and packing densities that suggest random disorder in the domains, whereas four-patch particles form 2D domains in which close-packed rows are aligned with the field.

  5. Discrete Element Method Numerical Modelling on Crystallization of Smooth Hard Spheres under Mechanical Vibration

    Institute of Scientific and Technical Information of China (English)

    AN Xi-Zhong

    2007-01-01

    The crystallization, corresponding to the fcc structure (with packing density p ≈ 0.74), of smooth equal hard spheres under batch-wised feeding and three-dimensional interval vibration is numerically obtained by using the discrete element method. The numerical experiment shows that the ordered packing can be realized by proper control of the dynamic parameters such as batch of each feeding § and vibration amplitude A. The radial distribution function and force network are used to characterize the ordered structure. The defect formed during vibrated packing is characterized as well The results in our work fill the gap of getting packing density between random close packing and fcc packing in phase diagram which provides an effective way of theoretically investigating the complex process and mechanism of hard sphere crystallization and its dynamics.

  6. Deterministic indexing for packed strings

    DEFF Research Database (Denmark)

    Bille, Philip; Gørtz, Inge Li; Skjoldjensen, Frederik Rye

    2017-01-01

    Given a string S of length n, the classic string indexing problem is to preprocess S into a compact data structure that supports efficient subsequent pattern queries. In the deterministic variant the goal is to solve the string indexing problem without any randomization (at preprocessing time...... or query time). In the packed variant the strings are stored with several character in a single word, giving us the opportunity to read multiple characters simultaneously. Our main result is a new string index in the deterministic and packed setting. Given a packed string S of length n over an alphabet σ......, we show how to preprocess S in O(n) (deterministic) time and space O(n) such that given a packed pattern string of length m we can support queries in (deterministic) time O (m/α + log m + log log σ), where α = w/log σ is the number of characters packed in a word of size w = θ(log n). Our query time...

  7. Study of 3-D stress development in parent and twin pairs of a hexagonal close-packed polycrystal: Part II - Crystal plasticity finite element modeling

    DEFF Research Database (Denmark)

    Abdolvand, Hamidreza; Majkut, Marta; Oddershede, Jette

    2015-01-01

    -of-mass positions and volumes as measured by three-dimensional X-ray diffraction (3DXRD) microscopy. The constructed microstructure is meshed with different element densities and for different numbers of grains. Then a selected group of twin and parent pairs are studied. It is shown that the measured average stress...... each grain, stresses in the parent and twin are quite different if they are plotted in the global coordinate system. However, if the stress tensor is rotated into the local coordinate system of the twin habit plane, all the stress components averaged over the presented population are close, except......Stress heterogeneity within each individual grain of polycrystalline Zircaloy-2 is studied using a crystal plasticity finite element (CPFE) model. For this purpose, the weighted Voronoi tessellation method is used to construct 3D geometries of more than 2600 grains based on their center...

  8. Planet Packing in Circumbinary Systems

    CERN Document Server

    Kratter, Kaitlin M

    2013-01-01

    The recent discovery of planets orbiting main sequence binaries will provide crucial constraints for theories of binary and planet formation. The formation pathway for these planets is complicated by uncertainties in the formation mechanism of the host stars. In this paper, we compare the dynamical states of single and binary star planetary systems. Specifically, we pose two questions: (1) What does it mean for a circumbinary system to be dynamically packed? (2) How many systems are required to differentiate between a population of packed or sparse planets? We determine when circumbinary systems become dynamically unstable as a function of the separation between the host-stars and the inner planet, and the first and second planets. We show that these represent unique stability constraints compared to single-star systems. We find that although the existing Kepler data is insufficient to distinguish between a population of packed or sparse circumbinary systems, a more thorough study of circumbinary TTVs combine...

  9. Electronically configured battery pack

    Energy Technology Data Exchange (ETDEWEB)

    Kemper, D.

    1997-03-01

    Battery packs for portable equipment must sometimes accommodate conflicting requirements to meet application needs. An electronically configurable battery pack was developed to support two highly different operating modes, one requiring very low power consumption at a low voltage and the other requiring high power consumption at a higher voltage. The configurable battery pack optimizes the lifetime and performance of the system by making the best use of all available energy thus enabling the system to meet its goals of operation, volume, and lifetime. This paper describes the cell chemistry chosen, the battery pack electronics, and tradeoffs made during the evolution of its design.

  10. From Crystals to Disordered Crystals: A Hidden Order-Disorder Transition.

    Science.gov (United States)

    Tong, Hua; Tan, Peng; Xu, Ning

    2015-10-20

    To distinguish between order and disorder is of fundamental importance to understanding solids. It becomes more significant with recent observations that solids with high structural order can behave like disordered solids, while properties of disordered solids can approach crystals under certain circumstance. It is then imperative to understand when and how disorder takes effect to deviate the properties of a solid from crystals and what the correct factors are to control the behaviours of solids. Here we answer these questions by reporting the finding of a hidden order-disorder transition from crystals to disordered crystals for static packings of frictionless spheres. While the geometric indicators are mostly blind to the transition, disordered crystals already exhibit properties apart from crystals. The transition approaches the close packing of hard spheres, giving rise to the singularity of the close packing point. We evidence that both the transition and properties of disordered crystals are jointly determined by the structural order and density. Near the transition, the elastic moduli and coordination number of disordered crystals show particular pressure dependence distinct from known behaviours of both crystals and jammed solids. The discovery of the transition therefore reveals some unknown aspects of solids.

  11. Use of Pom Pons to Illustrate Cubic Crystal Structures.

    Science.gov (United States)

    Cady, Susan G.

    1997-01-01

    Describes a method that uses olefin pom pons to illustrate cubic crystal structure. Facilitates hands-on examination of different packing arrangements such as hexagonal close-packed and cubic close-packed structures. (JRH)

  12. TLC Pack Unpacked

    Science.gov (United States)

    Oberhofer, Margret; Colpaert, Jozef

    2015-01-01

    TLC Pack stands for Teaching Languages to Caregivers and is a course designed to support migrants working or hoping to work in the caregiving sector. The TLC Pack resources range from A2 to B2 level of the Common European Framework of Reference for Languages (CEFR), and will be made available online in the six project languages: Dutch, English,…

  13. Solid-state 13C NMR study of banana liquid crystals - 3: Alkyl-tail-group packing environments of an acute-angle bent-core molecule in the hexagonal columnar and cubic phases

    Science.gov (United States)

    Kurosu, Hiromichi; Endo, Yumi; Kimura, Saori; Hashimoto, Tomoko; Harada, Motoi; Lee, Eun-Woo; Sone, Masato; Watanabe, Junji; Kang, Sungmin

    2016-02-01

    Solid-state 13C nuclear magnetic resonance (NMR) measurements were performed on the hexagonal columnar and cubic phases of an acute-angle banana-shaped molecule, N(1,7)-S30. In the hexagonal columnar phase, three peaks appear at the NMR chemical shifts assigned to the internal methylene carbons of alkyl tails, indicating that the two alkyl tails have different packing structures, and one of the tails has two different conformations within a single molecule. Combined cross-polarization/magic-angle spinning and pulse saturation transfer/magic-angle spinning measurements show that one of the alkyl chains is located inside and the other is located outside the columnar structure. In the cubic phase, pulse saturation transfer/magic-angle spinning measurement shows that only one peak appears at the NMR chemical shifts assigned to the internal methylene carbons of alkyl tails, indicating that both of the alkyl chains are located outside the cubic structure.

  14. Crystal structure of the N-terminal region of human Ash2L shows a winged-helix motif involved in DNA binding

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yong; Wan, Bingbing; Wang, Kevin C.; Cao, Fang; Yang, Yuting; Protacio, Angeline; Dou, Yali; Chang, Howard Y.; Lei, Ming (Michigan-Med); (HHMI)

    2011-09-06

    Ash2L is a core component of the MLL family histone methyltransferases and has an important role in regulating the methylation of histone H3 on lysine 4. Here, we report the crystal structure of the N-terminal domain of Ash2L and reveal a new function of Ash2L. The structure shows that Ash2L contains an atypical PHD finger that does not have histone tail-binding activity. Unexpectedly, the structure shows a previously unrecognized winged-helix motif that directly binds to DNA. The DNA-binding-deficient mutants of Ash2L reduced Ash2L localization to the HOX locus. Strikingly, a single mutation in Ash2L{sub WH} (K131A) breaks the chromatin domain boundary, suggesting that Ash2L also has a role in chromosome demarcation.

  15. Graphitic packing removal tool

    Energy Technology Data Exchange (ETDEWEB)

    Meyers, K.E.; Kolsun, G.J.

    1996-12-31

    Graphitic packing removal tools are described for removal of the seal rings in one piece from valves and pumps. The packing removal tool has a cylindrical base ring the same size as the packing ring with a surface finish, perforations, knurling or threads for adhesion to the seal ring. Elongated leg shanks are mounted axially along the circumferential center. A slit or slits permit insertion around shafts. A removal tool follower stabilizes the upper portion of the legs to allow a spanner wrench to be used for insertion and removal.

  16. Optimal Packed String Matching

    DEFF Research Database (Denmark)

    Ben-Kiki, Oren; Bille, Philip; Breslauer, Dany

    2011-01-01

    In the packed string matching problem, each machine word accommodates – characters, thus an n-character text occupies n/– memory words. We extend the Crochemore-Perrin constantspace O(n)-time string matching algorithm to run in optimal O(n/–) time and even in real-time, achieving a factor – speedup...... over traditional algorithms that examine each character individually. Our solution can be efficiently implemented, unlike prior theoretical packed string matching work. We adapt the standard RAM model and only use its AC0 instructions (i.e., no multiplication) plus two specialized AC0 packed string...

  17. Development of an effective valve packing program

    Energy Technology Data Exchange (ETDEWEB)

    Hart, K.A.

    1996-12-01

    Current data now shows that graphite valve packing installed within the guidance of a controlled program produces not only reliable stem sealing but predictable running loads. By utilizing recent technological developments in valve performance monitoring for both MOV`s and AOV`s, valve packing performance can be enhanced while reducing maintenance costs. Once known, values are established for acceptable valve packing loads, the measurement of actual valve running loads via the current MOV/AOV diagnostic techniques can provide indication of future valve stem sealing problems, improper valve packing installation or identify the opportunity for valve packing program improvements. At times the full benefit of these advances in material and predictive technology remain under utilized due to simple past misconceptions associated with valve packing. This paper will explore the basis for these misconceptions, provide general insight into the current understanding of valve packing and demonstrate how with this new understanding and current valve diagnostic equipment the key aspects required to develop an effective, quality valve packing program fit together. The cost and operational benefits provided by this approach can be significant impact by the: elimination of periodic valve repacking, reduction of maintenance costs, benefits of leak-free valve operation, justification for reduced Post Maintenance Test Requirements, reduced radiation exposure, improved plant appearance.

  18. Does Post Septoplasty Nasal Packing Reduce Complications?

    Directory of Open Access Journals (Sweden)

    Bijan Naghibzadeh

    2011-01-01

    Full Text Available The main issues in nasal surgery are to stabilize the nose in the good position after surgery and preserve the cartilages and bones in the favorable situation and reduce the risk of deviation recurrence. Also it is necessary to avoid the synechia formation, nasal valve narrowing, hematoma and bleeding. Due to the above mentioned problems and in order to solve and minimize them nasal packing, nasal splint and nasal mold have been advised. Patients for whom the nasal packing used may faced to some problems like naso-pulmonary reflex, intractable pain, sleep disorder, post operation infection and very dangerous complication like toxic shock syndrome. We have two groups of patients and three surgeons (one of the surgeons used post operative nasal packing in his patients and the two others surgeons did not.Complications and morbidities were compared in these two groups. Comparing the two groups showed that the rate of complication and morbidities between these two groups were same and the differences were not valuable, except the pain and discomfort post operatively and at the time of its removal. Nasal packing has several risks for the patients while its effects are not studied. Septoplasty can be safely performed without postoperative nasal packing. Nasal packing had no main findings that compensated its usage. Septal suture is one of the procedures that can be used as alternative method to nasal packing. Therefore the nasal packing after septoplasty should be reserved for the patients with increased risk of bleeding.

  19. Cluster and constraint analysis in tetrahedron packings.

    Science.gov (United States)

    Jin, Weiwei; Lu, Peng; Liu, Lufeng; Li, Shuixiang

    2015-04-01

    The disordered packings of tetrahedra often show no obvious macroscopic orientational or positional order for a wide range of packing densities, and it has been found that the local order in particle clusters is the main order form of tetrahedron packings. Therefore, a cluster analysis is carried out to investigate the local structures and properties of tetrahedron packings in this work. We obtain a cluster distribution of differently sized clusters, and peaks are observed at two special clusters, i.e., dimer and wagon wheel. We then calculate the amounts of dimers and wagon wheels, which are observed to have linear or approximate linear correlations with packing density. Following our previous work, the amount of particles participating in dimers is used as an order metric to evaluate the order degree of the hierarchical packing structure of tetrahedra, and an order map is consequently depicted. Furthermore, a constraint analysis is performed to determine the isostatic or hyperstatic region in the order map. We employ a Monte Carlo algorithm to test jamming and then suggest a new maximally random jammed packing of hard tetrahedra from the order map with a packing density of 0.6337.

  20. Optimized packings with applications

    CERN Document Server

    Pintér, János

    2015-01-01

    This volume presents a selection of case studies that address a substantial range of optimized object packings (OOP) and their applications. The contributing authors are well-recognized researchers and practitioners. The mathematical modelling and numerical solution aspects of each application case study are presented in sufficient detail. A broad range of OOP problems are discussed: these include various specific and non-standard container loading and object packing problems, as well as the stowing of hazardous and other materials on container ships, data centre resource management, automotive engineering design, space station logistic support, cutting and packing problems with placement constraints, the optimal design of LED street lighting, robust sensor deployment strategies, spatial scheduling problems, and graph coloring models and metaheuristics for packing applications. Novel points of view related to model development and to computational nonlinear, global, mixed integer optimization and heuristic st...

  1. Nasal packing and stenting

    Directory of Open Access Journals (Sweden)

    Weber, Rainer K.

    2009-01-01

    Full Text Available Nasal packs are indispensable in ENT practice. This study reviews current indications, effectiveness and risks of nasal packs and stents. In endoscopic surgery, nasal packs should always have smooth surfaces to minimize mucosal damage, improve wound healing and increase patient comfort. Functional endoscopic endonasal sinus surgery allows the use of modern nasal packs, since pressure is no longer required. So called hemostatic/resorbable materials are a first step in this direction. However, they may lead to adhesions and foreign body reactions in mucosal membranes. Simple occlusion is an effective method for creating a moist milieu for improved wound healing and avoiding dryness. Stenting of the frontal sinus is recommended if surgery fails to produce a wide, physiologically shaped drainage path that is sufficiently covered by intact tissue.

  2. Layered circle packings

    Directory of Open Access Journals (Sweden)

    David Dennis

    2005-01-01

    Full Text Available Given a bounded sequence of integers {d0,d1,d2,…}, 6≤dn≤M, there is an associated abstract triangulation created by building up layers of vertices so that vertices on the nth layer have degree dn. This triangulation can be realized via a circle packing which fills either the Euclidean or the hyperbolic plane. We give necessary and sufficient conditions to determine the type of the packing given the defining sequence {dn}.

  3. Influence of packing interactions on the average conformation of B-DNA in crystalline structures.

    Science.gov (United States)

    Tereshko, V; Subirana, J A

    1999-04-01

    The molecular interactions in crystals of oligonucleotides in the B form have been analysed and in particular the end-to-end interactions. Phosphate-phosphate interactions in dodecamers are also reviewed. A strong influence of packing constraints on the average conformation of the double helix is found. There is a strong relationship between the space group, the end-to-end interactions and the average conformation of DNA. Dodecamers must have a B-form average conformation with 10 +/- 0.1 base pairs per turn in order to crystallize in the P212121 and related space groups usually found. Decamers show a wider range of conformational variation, with 9.7-10. 6 base pairs per turn, depending on the terminal sequence and the space group. The influence of the space group in decamers is quite striking and remains unexplained. Only small variations are allowed in each case. Thus, crystal packing is strongly related to the average DNA conformation in the crystals and deviations from the average are rather limited. The constraints imposed by the crystal lattice explain why the average twist of the DNA in solution (10.6 base pairs per turn) is seldom found in oligonucleotides crystallized in the B form.

  4. Crystal packing and hydrogen bonding in platinum(II) nucleotide complexes: X-ray crystal structure of [Pt(MeSCH(2)CH(2)SMe)(5'-GMP-N7)(2)].6H(2)O.

    Science.gov (United States)

    Djuran, Milos I; Milinkovic, Snezana U; Habtemariam, Abraha; Parsons, Simon; Sadler, Peter J

    2002-02-01

    We have synthesised the complex [Pt(CH(3)SCH(2)CH(2)SCH(3))(5'-GMP-N7)(2)].6H(2)O (1), where 5'-GMP is 5'-guanosine monophosphate, and determined its X-ray crystal structure. Pt(II) adopts a square-planar geometry in which the bases are coordinated head-to-tail (HT) in the Delta configuration. The nucleotide conformation in this complex is almost identical to that in the previously reported complex [Pt(en)(5'-GMP-N7)(2)].9H(2)O (2), in which there is outer sphere macrochelation via intramolecular H-bonding between the monoanionic phosphate groups and the coordinated ethylenediamine (en) NH. It is therefore apparent that intermolecular interactions rather than intramolecular H-bonding determines the orientation of the sugar-phosphate side-chain in these Pt(II) bisnucleotide complexes in the solid state.

  5. Body-centered cubic dissipative crystal formation in a dispersive and diffractive optical parametric oscillator.

    Science.gov (United States)

    Tlidi, M; Pieroux, D; Mandel, Paul

    2003-09-15

    We show that coupling diffraction and chromatic dispersion lead to body-centered cubic and hexagonally packed cylinders of dissipative optical crystals in a degenerate optical parametric oscillator. The stabilization of these crystals is a direct consequence of the interaction between the modulational and the quasi-neutral modes.

  6. Structural colours through photonic crystals

    Energy Technology Data Exchange (ETDEWEB)

    McPhedran, R.C.; Nicorovici, N.A.; McKenzie, D.R.; Rouse, G.W.; Botten, L.C.; Welch, V.; Parker, A.R.; Wohlgennant, M.; Vardeny, V

    2003-10-01

    We discuss two examples of living creatures using photonic crystals to achieve iridescent colouration. The first is the sea mouse (Aphroditidae, Polychaeta), which has a hexagonal close packed structure of holes in its spines and lower-body felt, while the second is the jelly fish Bolinopsis infundibulum, which has an oblique array of high index inclusions in its antennae. We show by measurements and optical calculations that both creatures can achieve strong colours despite having access only to weak refractive index contrast.

  7. Packing of nonoverlapping cubic particles: Computational algorithms and microstructural characteristics.

    Science.gov (United States)

    Malmir, Hessam; Sahimi, Muhammad; Tabar, M Reza Rahimi

    2016-12-01

    Packing of cubic particles arises in a variety of problems, ranging from biological materials to colloids and the fabrication of new types of porous materials with controlled morphology. The properties of such packings may also be relevant to problems involving suspensions of cubic zeolites, precipitation of salt crystals during CO_{2} sequestration in rock, and intrusion of fresh water in aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We present a detailed simulation and microstructural characterization of packings of nonoverlapping monodisperse cubic particles, following up on our preliminary results [H. Malmir et al., Sci. Rep. 6, 35024 (2016)2045-232210.1038/srep35024]. A modification of the random sequential addition (RSA) algorithm has been developed to generate such packings, and a variety of microstructural descriptors, including the radial distribution function, the face-normal correlation function, two-point probability and cluster functions, the lineal-path function, the pore-size distribution function, and surface-surface and surface-void correlation functions, have been computed, along with the specific surface and mean chord length of the packings. The results indicate the existence of both spatial and orientational long-range order as the the packing density increases. The maximum packing fraction achievable with the RSA method is about 0.57, which represents the limit for a structure similar to liquid crystals.

  8. Packing of nonoverlapping cubic particles: Computational algorithms and microstructural characteristics

    Science.gov (United States)

    Malmir, Hessam; Sahimi, Muhammad; Tabar, M. Reza Rahimi

    2016-12-01

    Packing of cubic particles arises in a variety of problems, ranging from biological materials to colloids and the fabrication of new types of porous materials with controlled morphology. The properties of such packings may also be relevant to problems involving suspensions of cubic zeolites, precipitation of salt crystals during CO2 sequestration in rock, and intrusion of fresh water in aquifers by saline water. Not much is known, however, about the structure and statistical descriptors of such packings. We present a detailed simulation and microstructural characterization of packings of nonoverlapping monodisperse cubic particles, following up on our preliminary results [H. Malmir et al., Sci. Rep. 6, 35024 (2016), 10.1038/srep35024]. A modification of the random sequential addition (RSA) algorithm has been developed to generate such packings, and a variety of microstructural descriptors, including the radial distribution function, the face-normal correlation function, two-point probability and cluster functions, the lineal-path function, the pore-size distribution function, and surface-surface and surface-void correlation functions, have been computed, along with the specific surface and mean chord length of the packings. The results indicate the existence of both spatial and orientational long-range order as the the packing density increases. The maximum packing fraction achievable with the RSA method is about 0.57, which represents the limit for a structure similar to liquid crystals.

  9. Efficient linear programming algorithm to generate the densest lattice sphere packings.

    Science.gov (United States)

    Marcotte, Étienne; Torquato, Salvatore

    2013-06-01

    Finding the densest sphere packing in d-dimensional Euclidean space R(d) is an outstanding fundamental problem with relevance in many fields, including the ground states of molecular systems, colloidal crystal structures, coding theory, discrete geometry, number theory, and biological systems. Numerically generating the densest sphere packings becomes very challenging in high dimensions due to an exponentially increasing number of possible sphere contacts and sphere configurations, even for the restricted problem of finding the densest lattice sphere packings. In this paper we apply the Torquato-Jiao packing algorithm, which is a method based on solving a sequence of linear programs, to robustly reproduce the densest known lattice sphere packings for dimensions 2 through 19. We show that the TJ algorithm is appreciably more efficient at solving these problems than previously published methods. Indeed, in some dimensions, the former procedure can be as much as three orders of magnitude faster at finding the optimal solutions than earlier ones. We also study the suboptimal local density-maxima solutions (inherent structures or "extreme" lattices) to gain insight about the nature of the topography of the "density" landscape.

  10. Battery Pack Thermal Design

    Energy Technology Data Exchange (ETDEWEB)

    Pesaran, Ahmad

    2016-06-14

    This presentation describes the thermal design of battery packs at the National Renewable Energy Laboratory. A battery thermal management system essential for xEVs for both normal operation during daily driving (achieving life and performance) and off-normal operation during abuse conditions (achieving safety). The battery thermal management system needs to be optimized with the right tools for the lowest cost. Experimental tools such as NREL's isothermal battery calorimeter, thermal imaging, and heat transfer setups are needed. Thermal models and computer-aided engineering tools are useful for robust designs. During abuse conditions, designs should prevent cell-to-cell propagation in a module/pack (i.e., keep the fire small and manageable). NREL's battery ISC device can be used for evaluating the robustness of a module/pack to cell-to-cell propagation.

  11. Superconducting switch pack

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, V.C.; Wollan, J.J.

    1990-07-24

    This patent describes a superconducting switch pack at least one switch element. The switch element including a length of superconductive wire having a switching portion and two lead portions, the switching portion being between the lead portions; means for supporting the switching portion in a plane in a common mold; hardened resin means encapsulating the switching portion in the plane in a solid body; wherein the solid body has an exterior surface which is planar and substantially parallel with and spaced apart from the plane in which the switching portion is positioned. The exterior surface being exposed to the exterior of the switch pack and the resin means filling the space between the exterior surface and the plane of the switching portion so as to provide uninterrupted thermal communication between the plane of the switching portion and the exterior of the switch pack; and a heater element in thermal contact with the switching portion.

  12. Phyllotaxis, disk packing, and Fibonacci numbers

    Science.gov (United States)

    Mughal, A.; Weaire, D.

    2017-02-01

    We consider the evolution of the packing of disks (representing the position of buds) that are introduced at the top of a surface which has the form of a growing stem. They migrate downwards, while conforming to three principles, applied locally: dense packing, homogeneity, and continuity. We show that spiral structures characterized by the widely observed Fibonacci sequence (1, 1, 2, 3, 5, 8, 13, ...), as well as related structures, occur naturally under such rules. Typical results are presented in an animation.

  13. Vibrational Collapse of Hexapod Packings

    Science.gov (United States)

    Zhao, Yuchen; Ding, Jingqiu; Barés, Jonathan; Dierichs, Karola; Behringer, Robert

    2016-11-01

    Columns made of convex noncohesive grains like sand collapse after being released from a confining container. However, structures built from concave grains can be stable without external support. Previous research show that the stability of the columns depends on column diameter and height, by observing column stability after carefully lifting their confinement tubes. Thinner and taller columns collapse with higher probability. While the column stability weakly depends on packing density, it strongly depends on inter-particle friction. Experiments that cause the column to collapse also reveal similar trends, as more effort (such as heavier loading or shearing) is required to destabilize columns that are intrinsically more stable. In the current experiments, we invesitage the effect of vibration on destructing a column. Short columns collapse following the relaxation dynamics of disorder systems, which coincides with similar experiments on staple packings. However, tall columns collapse faster at the beginning, in addition to the relaxation process coming after. Using high-speed imaging, we analyze column collapse data from different column geometries. Ongoing work is focusing on characterizing the stability of hexapod packings to vibration. We thanks NSF-DMR-1206351 and the William M. Keck Foundation.

  14. The Design and Investigation of Nanocomposites Containing Dimeric Nematogens and Liquid Crystal Gold Nanoparticles with Plasmonic Properties Showing a Nematic-Nematic Phase Transition (Nu-Nx/Ntb).

    Science.gov (United States)

    Tamba, Maria-Gabriela; Yu, Chih Hao; Tang, Bai Jia; Welch, Christopher; Kohlmeier, Alexandra; Schubert, Christopher P; Mehl, Georg H

    2014-04-30

    The construction of liquid crystal compositions consisting of the dimeric liquid crystal, CB_C9_CB (cyanobiphenyl dimer = 1'',9''-bis(4-cyanobiphenyl-4'-yl)nonane), and the range of nematic systems is explored. The materials include a laterally functionalized monomer, which was used to construct a phase diagram with CB_C9_CB, as well as one laterally linked dimer liquid crystal material and two liquid crystal gold nanoparticle (LC-Au-NPs) systems. For the Au-NP-LCs, the NP diameters were varied between ~3.3 nm and 10 nm. Stable mixtures that exhibit a nematic-nematic phase transition are reported and were investigated by POM (polarizing optical microscopy), DSC (differential scanning calorimetry) and X-ray diffraction studies.

  15. Packing circles and spheres on surfaces

    KAUST Repository

    Schiftner, Alexander

    2009-12-01

    Inspired by freeform designs in architecture which involve circles and spheres, we introduce a new kind of triangle mesh whose faces\\' incircles form a packing. As it turns out, such meshes have a rich geometry and allow us to cover surfaces with circle patterns, sphere packings, approximate circle packings, hexagonal meshes which carry a torsion-free support structure, hybrid tri-hex meshes, and others. We show how triangle meshes can be optimized so as to have the incircle packing property. We explain their relation to conformal geometry and implications on solvability of optimization. The examples we give confirm that this kind of meshes is a rich source of geometric structures relevant to architectural geometry.

  16. Packing circles and spheres on surfaces

    KAUST Repository

    Schiftner, Alexander

    2009-01-01

    Inspired by freeform designs in architecture which involve circles and spheres, we introduce a new kind of triangle mesh whose faces\\' incircles form a packing. As it turns out, such meshes have a rich geometry and allow us to cover surfaces with circle patterns, sphere packings, approximate circle packings, hexagonal meshes which carry a torsion-free support structure, hybrid tri-hex meshes, and others. We show how triangle meshes can be optimized so as to have the incircle packing property. We explain their relation to conformal geometry and implications on solvability of optimization. The examples we give confirm that this kind of meshes is a rich source of geometric structures relevant to architectural geometry. © 2009 ACM.

  17. DIY Fraction Pack.

    Science.gov (United States)

    Graham, Alan; Graham, Louise

    2003-01-01

    Describes a very successful attempt to teach fractions to year 5 pupils based on pupils making their own fraction pack. Children decided for themselves how to make the fractional slices used in the activity using colored cardboard sheets and templates of a paper circle consisting of 24 equal slices. (Author/NB)

  18. Synthesis and Crystal Structure of a Mn(Ⅱ) Complex with Thiosemicarbazone Derivative of Pyridine-3-carbaldehyde Showing Unusual Coordination Mode of Tridentate Thiosemicarbazone

    Institute of Scientific and Technical Information of China (English)

    LI Ming-Xue; ZHOU Jing; WANG Jing-Ping; WANG Zi-Liang

    2006-01-01

    The title complex Mn(HL)4(NCS)2(CH3CH2OH)2 has been achieved via selfassembly by incorporating manganese(Ⅱ) into pyridine-3-carbaldehyde thiosemicarbazonate ligand,and characterized by elemental analysis and single-crystal X-ray diffraction study. The crystal crystallizes in triclinic, space group P1 with a = 8.896(2), b = 9.530(2), c = 14.520(4) (A), α =87.035(4), β= 88.112(4), γ= 69.434(4)°, V= 1150.9(5) (A)3, Z = 1, Mr = 984.17, Dc = 1.420 g/cm3,μ(MoKα) = 0.612 mm-1, F(000) = 511, the final R = 0.0574 and wR = 0.1547 for 2855 observed reflections with I > 2σ(I). The complex contains one six-coordinated manganese ion connected by two thiosemicarbazide ligands, in which the thiosemicarbazone ligand acts as a monodentate ligand and coordinates to the center metal atoms via the pyridyl nitrogen atoms, two ethanol molecules and two isothiocyanic anions to give rise to a mononuclear structure. The coordination of a potentially tridentate thiosemicarbazone in manganese(Ⅱ) complex without using its sulfur and imine nitrogen sites is unusual. Hydrogen bonds existing in the complex link the different components to stabilize the crystal structure.

  19. The Six Pack Model

    DEFF Research Database (Denmark)

    Andersen, Henrik; Ritter, Thomas

    Ever seen a growth strategies fail because it was not connect ed to the firm’s customer base? Or a customer relationship strategy falters just because it was the wrong thing to do with that given customer? This article presents the six pack model, a tool that makes growth profitable and predictable....... Not all customers can and should grow – thus a firm needs to classify its customers in order to implement the right customer strategy....

  20. Crystallization process

    Science.gov (United States)

    Adler, Robert J.; Brown, William R.; Auyang, Lun; Liu, Yin-Chang; Cook, W. Jeffrey

    1986-01-01

    An improved crystallization process is disclosed for separating a crystallizable material and an excluded material which is at least partially excluded from the solid phase of the crystallizable material obtained upon freezing a liquid phase of the materials. The solid phase is more dense than the liquid phase, and it is separated therefrom by relative movement with the formation of a packed bed of solid phase. The packed bed is continuously formed adjacent its lower end and passed from the liquid phase into a countercurrent flow of backwash liquid. The packed bed extends through the level of the backwash liquid to provide a drained bed of solid phase adjacent its upper end which is melted by a condensing vapor.

  1. Heuristics for Multidimensional Packing Problems

    DEFF Research Database (Denmark)

    Egeblad, Jens

    In this thesis we consider solution methods for packing problems. Packing problems occur in many different situations both directly in the industry and as sub-problems of other problems. High-quality solutions for problems in the industrial sector may be able to reduce transportation and production...... costs significantly. For packing problems in general are given a set of items and one of more containers. The items must be placed within the container such that some objective is optimized and the items do not overlap. Items and container may be rectangular or irregular (e.g. polygons and polyhedra...... methods. Two important problem variants are the knapsack packing problem and the strip-packing problem. In the knapsack packing problem, each item is given a profit value, and the problem asks for the subset with maximal profit that can be placed within one container. The strip-packing problem asks...

  2. Crystallization and molecular-replacement solution of a truncated form of human recombinant tetranectin

    DEFF Research Database (Denmark)

    Nielsen, Betina Bryde; Kastrup, Jette Sandholm Jensen; Rasmussen, Hanne B.;

    2000-01-01

    The two C-terminal domains, TN23 (residues 17-181), of human recombinant tetranectin, a plasminogen kringle 4 binding C-type lectin, have been crystallized in two different space groups. Using PEG 8000 as precipitant and at a pH of 8.5, crystals belonging to the monoclinic space group C2 are obta.......5 A has been collected from the monoclinic crystals. Using the structure of full-length tetranectin, a molecular-replacement solution has been obtained. The crystal packing shows that TN23 crystallizes as a trimer, with one trimer in the asymmetric unit....

  3. Tuning of intermolecular interactions results in packing diversity in imidazolin-5-ones

    Indian Academy of Sciences (India)

    Ashish Singh; Basanta Kumar Rajbongshi; Gurunath Ramanathan

    2014-09-01

    Crystal structures of four green fluorescent protein (GFP) chromophore analogues with different packing interactions could be tuned by appropriate substitutions around the imidazolin-5-one ring are reported here. Compound 1 was crystallized from tetrahydrofuran at room temperature while compounds 2-4 have been crystallized from a mixture of methanol and dichloromethane in 3:1 ratio. Molecule 1, 2 and 3 crystallized in monoclinic lattice while molecule 4 preferred to crystallize in a triclinic crystal system. The crystal packing of these molecules was stabilized by C-H$\\ldots$ stacking and C-H $\\ldots$ O type of supramolecular interactions. The results reveal that packing diversity can be easily accomplished in these molecules by tuning the substituents around the imidazolin-5-one ring. Photophysical studies also reveal that all have good quantum yield and fluoresce typically in red region due to presence of electron donating groups around the imidazolin-5-one ring.

  4. Statistical characterization of microstructure of packings of polydisperse hard cubes

    Science.gov (United States)

    Malmir, Hessam; Sahimi, Muhammad; Rahimi Tabar, M. Reza

    2017-05-01

    Polydisperse packings of cubic particles arise in several important problems. Examples include zeolite microcubes that represent catalytic materials, fluidization of such microcubes in catalytic reactors, fabrication of new classes of porous materials with precise control of their morphology, and several others. We present the results of detailed and extensive simulation and microstructural characterization of packings of nonoverlapping polydisperse cubic particles. The packings are generated via a modified random sequential-addition algorithm. Two probability density functions (PDFs) for the particle-size distribution, the Schulz and log-normal PDFs, are used. The packings are analyzed, and their random close-packing density is computed as a function of the parameters of the two PDFs. The maximum packing fraction for the highest degree of polydispersivity is estimated to be about 0.81, much higher than 0.57 for the monodisperse packings. In addition, a variety of microstructural descriptors have been calculated and analyzed. In particular, we show that (i) an approximate analytical expression for the structure factor of Percus-Yevick fluids of polydisperse hard spheres with the Schulz PDF also predicts all the qualitative features of the structure factor of the packings that we study; (ii) as the packings become more polydisperse, their behavior resembles increasingly that of an ideal system—"ideal gas"—with little or no correlations; and (iii) the mean survival time and mean relaxation time of a diffusing species in the packings increase with increasing degrees of polydispersivity.

  5. New bounds for multi-dimensional packing

    OpenAIRE

    Seiden, S.; Stee, van, Rob

    2001-01-01

    New upper and lower bounds are presented for a multi-dimensional generalization of bin packing called box packing. Several variants of this problem, including bounded space box packing, square packing, variable sized box packing and resource augmented box packing are also studied. The main results, stated for d=2, are as follows: A new upper bound of 2.66013 for online box packing, a new $14/9 + varepsilon$ polynomial time offline approximation algorithm for square packing, a new upper bound ...

  6. Perfect arborescence packing in preflow mincut graphs

    Energy Technology Data Exchange (ETDEWEB)

    Gabow, H.N. [Univ. of Colorado, Boulder, CO (United States)

    1996-12-31

    In a digraph with distinguished vertex a, for any vertex v {ne} a let {lambda}(v) equal the value of a maximum flow from a to v. A perfect packing of a-arborescences contains each vertex in {lambda}(v) arborescences and contains some fixed vertex in every arborescence. Determining if an arbitrary graph has a perfect packing is NP-complete. We present the most general known condition that guarantees the existence of a perfect packing: each vertex v {ne} a is separated from a by a set that has in-degree {lambda}(v) and out-degree no greater. This result is based on other useful properties of such graphs, e.g., they always have a pair of edges that can be {open_quotes}split off{close_quotes} preserving, values. We show a perfect packing can be found in O(nm{sup 2}) time, where n (m) is the number of vertices (edges). If the graph has a capacity function the time is the same as computing O(n{sup 2}) maximum network flows. We also show a preflow mincut graph has a fractional perfect packing using only m + n - 2 distinct arborescences.

  7. Coalescence preference in dense packing of bubbles

    Science.gov (United States)

    Kim, Yeseul; Gim, Bopil; Gim, Bopil; Weon, Byung Mook

    2015-11-01

    Coalescence preference is the tendency that a merged bubble from the contact of two original bubbles (parent) tends to be near to the bigger parent. Here, we show that the coalescence preference can be blocked by densely packing of neighbor bubbles. We use high-speed high-resolution X-ray microscopy to clearly visualize individual coalescence phenomenon which occurs in micro scale seconds and inside dense packing of microbubbles with a local packing fraction of ~40%. Previous theory and experimental evidence predict a power of -5 between the relative coalescence position and the parent size. However, our new observation for coalescence preference in densely packed microbubbles shows a different power of -2. We believe that this result may be important to understand coalescence dynamics in dense packing of soft matter. This work (NRF-2013R1A22A04008115) was supported by Mid-career Researcher Program through NRF grant funded by the MEST and also was supported by Ministry of Science, ICT and Future Planning (2009-0082580) and by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry and Education, Science and Technology (NRF-2012R1A6A3A04039257).

  8. Wolf Pack Algorithm for Unconstrained Global Optimization

    Directory of Open Access Journals (Sweden)

    Hu-Sheng Wu

    2014-01-01

    Full Text Available The wolf pack unites and cooperates closely to hunt for the prey in the Tibetan Plateau, which shows wonderful skills and amazing strategies. Inspired by their prey hunting behaviors and distribution mode, we abstracted three intelligent behaviors, scouting, calling, and besieging, and two intelligent rules, winner-take-all generation rule of lead wolf and stronger-survive renewing rule of wolf pack. Then we proposed a new heuristic swarm intelligent method, named wolf pack algorithm (WPA. Experiments are conducted on a suit of benchmark functions with different characteristics, unimodal/multimodal, separable/nonseparable, and the impact of several distance measurements and parameters on WPA is discussed. What is more, the compared simulation experiments with other five typical intelligent algorithms, genetic algorithm, particle swarm optimization algorithm, artificial fish swarm algorithm, artificial bee colony algorithm, and firefly algorithm, show that WPA has better convergence and robustness, especially for high-dimensional functions.

  9. Packing anchored rectangles

    CERN Document Server

    Dumitrescu, Adrian

    2011-01-01

    Let $S$ be a set of $n$ points in the unit square $[0,1]^2$, one of which is the origin. We construct $n$ pairwise interior-disjoint axis-aligned empty rectangles such that the lower left corner of each rectangle is a point in $S$, and the rectangles jointly cover at least a positive constant area (about 0.09). This is a first step towards the solution of a longstanding conjecture that the rectangles in such a packing can jointly cover an area of at least 1/2.

  10. Packing ellipsoids with overlap

    CERN Document Server

    Uhler, Caroline

    2012-01-01

    The problem of packing ellipsoids of different sizes and shapes into an ellipsoidal container so as to minimize a measure of overlap between ellipsoids is considered. A bilevel optimization formulation is given, together with an algorithm for the general case and a simpler algorithm for the special case in which all ellipsoids are in fact spheres. Convergence results are proved and computational experience is described and illustrated. The motivating application - chromosome organization in the human cell nucleus - is discussed briefly, and some illustrative results are presented.

  11. New bounds for multi-dimensional packing

    NARCIS (Netherlands)

    S. Seiden; R. van Stee (Rob)

    2001-01-01

    textabstractNew upper and lower bounds are presented for a multi-dimensional generalization of bin packing called box packing. Several variants of this problem, including bounded space box packing, square packing, variable sized box packing and resource augmented box packing are also studied. The

  12. New bounds for multi-dimensional packing

    NARCIS (Netherlands)

    Seiden, S.; Stee, R. van

    2001-01-01

    New upper and lower bounds are presented for a multi-dimensional generalization of bin packing called box packing. Several variants of this problem, including bounded space box packing, square packing, variable sized box packing and resource augmented box packing are also studied. The main results,

  13. Photocatalytic activities of tin(IV) oxide surface-modified titanium(IV) dioxide show a strong sensitivity to the TiO 2 crystal form

    OpenAIRE

    Jin, Qiliang; Fujishima, Musashi; Nolan, Michael; Iwaszuk, Anna; Tada, Hiroaki

    2012-01-01

    Surface modification of rutile TiO2 with extremely small SnO2 clusters gives rise to a great increase in its UV light activity for degradation of model organic water pollutants, while the effect is much smaller for anatase TiO2. This crystal form sensitivity is rationalized in terms of the difference in the electronic modification of TiO2 through the interfacial Sn−O−Ti bonds. The increase in the density of states near the conduction band minimum of rutile by hybridization with the SnO2 clust...

  14. Two typical structure patterns in jammed monodisperse disk packings at high densities

    Science.gov (United States)

    Yuan, Ye; Jin, Weiwei; Liu, Lufeng; Li, Shuixiang

    2016-11-01

    We generate a large number of monodisperse disk packings in two dimensions via geometric-based packing algorithms including the relaxation algorithm and the Torquato-Jiao algorithm. Using the geometric-structure approach, a clear boundary of the geometrical feasible region in the order map is found which quite differs from that of the jammed region. For a certain packing density higher than 0.83, the crystalline degree varies in different packing samples. We find that the local hexatic order may increase in two fairly different ways as the system densifies. Therefore, two typical non-equilibrium jammed patterns, termed polycrystal and distorted crystal, are defined at high packing densities. Furthermore, their responses to isotropic compression are investigated using a compression-relaxation molecular dynamic protocol. The distorted crystal pattern is more stable than the polycrystal one with smaller displacements despite its low occurrence frequency. The results are helpful in understanding the structure and phase transition of disk packings.

  15. Cavity approach to sphere packing in Hamming space.

    Science.gov (United States)

    Ramezanpour, A; Zecchina, R

    2012-02-01

    In this paper we study the hard sphere packing problem in the Hamming space by the cavity method. We show that both the replica symmetric and the replica symmetry breaking approximations give maximum rates of packing that are asymptotically the same as the lower bound of Gilbert and Varshamov. Consistently with known numerical results, the replica symmetric equations also suggest a crystalline solution, where for even diameters the spheres are more likely to be found in one of the subspaces (even or odd) of the Hamming space. These crystalline packings can be generated by a recursive algorithm which finds maximum packings in an ultrametric space. Finally, we design a message passing algorithm based on the cavity equations to find dense packings of hard spheres. Known maximum packings are reproduced efficiently in nontrivial ranges of dimensions and number of spheres. © 2012 American Physical Society

  16. Cell packing structures

    KAUST Repository

    Pottmann, Helmut

    2015-03-03

    This paper is an overview of architectural structures which are either composed of polyhedral cells or closely related to them. We introduce the concept of a support structure of such a polyhedral cell packing. It is formed by planar quads and obtained by connecting corresponding vertices in two combinatorially equivalent meshes whose corresponding edges are coplanar and thus determine planar quads. Since corresponding triangle meshes only yield trivial structures, we focus on support structures associated with quad meshes or hex-dominant meshes. For the quadrilateral case, we provide a short survey of recent research which reveals beautiful relations to discrete differential geometry. Those are essential for successfully initializing numerical optimization schemes for the computation of quad-based support structures. Hex-dominant structures may be designed via Voronoi tessellations, power diagrams, sphere packings and various extensions of these concepts. Apart from the obvious application as load-bearing structures, we illustrate here a new application to shading and indirect lighting. On a higher level, our work emphasizes the interplay between geometry, optimization, statics, and manufacturing, with the overall aim of combining form, function and fabrication into novel integrated design tools.

  17. ExactPack Documentation

    Energy Technology Data Exchange (ETDEWEB)

    Singleton, Jr., Robert [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Israel, Daniel M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Doebling, Scott William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Woods, Charles Nathan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kaul, Ann [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Walter, Jr., John William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rogers, Michael Lloyd [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-05-09

    For code verification, one compares the code output against known exact solutions. There are many standard test problems used in this capacity, such as the Noh and Sedov problems. ExactPack is a utility that integrates many of these exact solution codes into a common API (application program interface), and can be used as a stand-alone code or as a python package. ExactPack consists of python driver scripts that access a library of exact solutions written in Fortran or Python. The spatial profiles of the relevant physical quantities, such as the density, fluid velocity, sound speed, or internal energy, are returned at a time specified by the user. The solution profiles can be viewed and examined by a command line interface or a graphical user interface, and a number of analysis tools and unit tests are also provided. We have documented the physics of each problem in the solution library, and provided complete documentation on how to extend the library to include additional exact solutions. ExactPack’s code architecture makes it easy to extend the solution-code library to include additional exact solutions in a robust, reliable, and maintainable manner.

  18. Close packing density of polydisperse hard spheres.

    Science.gov (United States)

    Farr, Robert S; Groot, Robert D

    2009-12-28

    The most efficient way to pack equally sized spheres isotropically in three dimensions is known as the random close packed state, which provides a starting point for many approximations in physics and engineering. However, the particle size distribution of a real granular material is never monodisperse. Here we present a simple but accurate approximation for the random close packing density of hard spheres of any size distribution based upon a mapping onto a one-dimensional problem. To test this theory we performed extensive simulations for mixtures of elastic spheres with hydrodynamic friction. The simulations show a general (but weak) dependence of the final (essentially hard sphere) packing density on fluid viscosity and on particle size but this can be eliminated by choosing a specific relation between mass and particle size, making the random close packed volume fraction well defined. Our theory agrees well with the simulations for bidisperse, tridisperse, and log-normal distributions and correctly reproduces the exact limits for large size ratios.

  19. Bottom-Left Placement Theorem for Rectangle Packing

    CERN Document Server

    Huang, Wenqi; Chen, Duanbing

    2011-01-01

    This paper proves a bottom-left placement theorem for the rectangle packing problem, stating that if it is possible to orthogonally place n arbitrarily given rectangles into a rectangular container without overlapping, then we can achieve a feasible packing by successively placing a rectangle onto a bottom-left corner in the container. This theorem shows that even for the real-parameter rectangle packing problem, we can solve it after finite times of bottom-left placement actions. Based on this theorem, we might develop efficient heuristic algorithms for solving the rectangle packing problem.

  20. Haphazard Packing of Unequal Spheres

    Institute of Scientific and Technical Information of China (English)

    叶大年; 张金民

    1991-01-01

    Haphazard packing of equal and unequal spheres can be performed for the spheres of molecular sieve material with a density of 1.80.The packing of such spheres in air is equivalent to that of nat-ural grains in water.Packing concentrations of equal spheres have been obtained for different pac-king intensities.Unequal spheres can be regarded as equal ones in a wide range of diameter ratios,so far as the packing concentration is concerned.A threshold of diameter ratio exists at 0.70,be-low which the packing concentration is expected to increase.The variation curves of concentration vs.diameter ratio were established in the experiment.The result will help us to understand the process of sedimentation and the concentration of voids in sedimentary rocks.

  1. Effects of Degree of Enzymatic Interesterification on the Physical Properties of Margarine Fats: Solid Fat Content, Crystallization Behavior, Crystal Morphology, and Crystal Network

    DEFF Research Database (Denmark)

    Zhang, Hong; Smith, Paul; Adler-Nissen, Jens

    2004-01-01

    In this study enzymatic-interesterified margarine fats with different conversion degrees were produced in a packed-bed reactor. The effects of conversion degree on the formation of free fatty acids and diacyglycerols, solid fat content, crystallization behavior, microstructure, and crystal network...... was observed for both the blend and products. Isothermal crystallization kinetics was characterized by the Fisher- Turnbull model. The highest free energy was observed for the blend. A small deformation with oscillation tests shows a significant difference between the blend and interesterified products...

  2. Method for dense packing discovery.

    Science.gov (United States)

    Kallus, Yoav; Elser, Veit; Gravel, Simon

    2010-11-01

    The problem of packing a system of particles as densely as possible is foundational in the field of discrete geometry and is a powerful model in the material and biological sciences. As packing problems retreat from the reach of solution by analytic constructions, the importance of an efficient numerical method for conducting de novo (from-scratch) searches for dense packings becomes crucial. In this paper, we use the divide and concur framework to develop a general search method for the solution of periodic constraint problems, and we apply it to the discovery of dense periodic packings. An important feature of the method is the integration of the unit-cell parameters with the other packing variables in the definition of the configuration space. The method we present led to previously reported improvements in the densest-known tetrahedron packing. Here, we use the method to reproduce the densest-known lattice sphere packings and the best-known lattice kissing arrangements in up to 14 and 11 dimensions, respectively, providing numerical evidence for their optimality. For nonspherical particles, we report a dense packing of regular four-dimensional simplices with density ϕ=128/219≈0.5845 and with a similar structure to the densest-known tetrahedron packing.

  3. Packing of crystalline structures of binary hard spheres: An analytical approach and application to amorphization

    NARCIS (Netherlands)

    Brouwers, H.J.H.

    2007-01-01

    The geometrical stability of the three lattices of the cubic crystal system, viz. face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc), consisting of bimodal discrete hard spheres, and the transition to amorphous packing is studied. First, the random close packing (rcp) fracti

  4. Packing of crystalline structures of binary hard spheres: an analytical approach and application to amorphisation

    NARCIS (Netherlands)

    Brouwers, Jos

    2007-01-01

    The geometrical stability of the three lattices of the cubic crystal system, viz. face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc), consisting of bimodal discrete hard spheres, and the transition to amorphous packing is studied. First, the random close packing (rcp)

  5. Optimal online bounded space multidimensional packing

    NARCIS (Netherlands)

    L. Epstein (Lea); R. van Stee (Rob)

    2003-01-01

    textabstractWe solve an open problem in the literature by providing an online algorithm for multidimensional bin packing that uses only bounded space. We show that it is optimal among bounded space algorithms for any dimension $d>1$. Its asymptotic performance ratio is $(Pi_{infty})^d$, where

  6. Hardness of approximation for strip packing

    DEFF Research Database (Denmark)

    Adamaszek, Anna Maria; Kociumaka, Tomasz; Pilipczuk, Marcin

    2017-01-01

    [SODA 2016] have recently proposed a (1.4 + ϵ)-approximation algorithm for this variant, thus showing that strip packing with polynomially bounded data can be approximated better than when exponentially large values are allowed in the input. Their result has subsequently been improved to a (4/3 + ϵ...

  7. Polarizable protein packing.

    Science.gov (United States)

    Ng, Albert H; Snow, Christopher D

    2011-05-01

    To incorporate protein polarization effects within a protein combinatorial optimization framework, we decompose the polarizable force field AMOEBA into low order terms. Including terms up to the third-order provides a fair approximation to the full energy while maintaining tractability. We represent the polarizable packing problem for protein G as a hypergraph and solve for optimal rotamers with the FASTER combinatorial optimization algorithm. These approximate energy models can be improved to high accuracy [root mean square deviation (rmsd) < 1 kJ mol(-1)] via ridge regression. The resulting trained approximations are used to efficiently identify new, low-energy solutions. The approach is general and should allow combinatorial optimization of other many-body problems. Copyright © 2011 Wiley Periodicals, Inc.

  8. Polarizable protein packing

    KAUST Repository

    Ng, Albert H.

    2011-01-24

    To incorporate protein polarization effects within a protein combinatorial optimization framework, we decompose the polarizable force field AMOEBA into low order terms. Including terms up to the third-order provides a fair approximation to the full energy while maintaining tractability. We represent the polarizable packing problem for protein G as a hypergraph and solve for optimal rotamers with the FASTER combinatorial optimization algorithm. These approximate energy models can be improved to high accuracy [root mean square deviation (rmsd) < 1 kJ mol -1] via ridge regression. The resulting trained approximations are used to efficiently identify new, low-energy solutions. The approach is general and should allow combinatorial optimization of other many-body problems. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 Copyright © 2011 Wiley Periodicals, Inc.

  9. Computational strain gradient crystal plasticity

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Kysar, Jeffrey W.

    2014-01-01

    of plane crystal plasticity are studied: pure shear of a single crystal between rigid platens as well as plastic deformation around cylindrical voids in hexagonal close packed and face centered cubic crystals. Effective in-plane constitutive slip parameters for plane strain deformation of specifically...

  10. An amino acid code for β-sheet packing structure.

    Science.gov (United States)

    Joo, Hyun; Tsai, Jerry

    2014-09-01

    To understand the relationship between protein sequence and structure, this work extends the knob-socket model in an investigation of β-sheet packing. Over a comprehensive set of β-sheet folds, the contacts between residues were used to identify packing cliques: sets of residues that all contact each other. These packing cliques were then classified based on size and contact order. From this analysis, the two types of four-residue packing cliques necessary to describe β-sheet packing were characterized. Both occur between two adjacent hydrogen bonded β-strands. First, defining the secondary structure packing within β-sheets, the combined socket or XY:HG pocket consists of four residues i, i+2 on one strand and j, j+2 on the other. Second, characterizing the tertiary packing between β-sheets, the knob-socket XY:H+B consists of a three-residue XY:H socket (i, i+2 on one strand and j on the other) packed against a knob B residue (residue k distant in sequence). Depending on the packing depth of the knob B residue, two types of knob-sockets are found: side-chain and main-chain sockets. The amino acid composition of the pockets and knob-sockets reveal the sequence specificity of β-sheet packing. For β-sheet formation, the XY:HG pocket clearly shows sequence specificity of amino acids. For tertiary packing, the XY:H+B side-chain and main-chain sockets exhibit distinct amino acid preferences at each position. These relationships define an amino acid code for β-sheet structure and provide an intuitive topological mapping of β-sheet packing.

  11. Form, symmetry and packing of biomacromolecules. II. Serotypes of human rhinovirus

    Science.gov (United States)

    Janner, A.

    2010-05-01

    The differentiation of the human rhinovirus into serotypes, all having very similar structures and the same architecture, is shown to be related to the packing of the viruses in the crystal and to its space-group symmetry.

  12. A selection-quotient process for packed word Hopf algebra

    CERN Document Server

    Duchamp, G H E; Tanasa, A

    2013-01-01

    In this paper, we define a Hopf algebra structure on the vector space spanned by packed words using a selection-quotient coproduct. We show that this algebra is free on its irreducible packed words. Finally, we give some brief explanations on the Maple codes we have used.

  13. Minimally packed phases in holography

    CERN Document Server

    Donos, Aristomenis

    2015-01-01

    We numerically construct asymptotically AdS black brane solutions of $D=4$ Einstein-Maxwell theory coupled to a pseudoscalar. The solutions are holographically dual to $d=3$ CFTs held at constant chemical potential and magnetic field that spontaneously break translation invariance leading to the spontaneous formation of abelian and momentum magnetisation currents flowing around the plaquettes of a periodic Bravais lattice. We analyse the three-dimensional moduli space of lattice solutions, which are generically oblique, and show that the free energy is minimised by the triangular lattice, associated with minimal packing of circles in the plane. The triangular structure persists at low temperatures indicating the existence of novel crystalline ground states.

  14. Two-dimensional photonic crystal surfactant detection.

    Science.gov (United States)

    Zhang, Jian-Tao; Smith, Natasha; Asher, Sanford A

    2012-08-07

    We developed a novel two-dimensional (2-D) crystalline colloidal array photonic crystal sensing material for the visual detection of amphiphilic molecules in water. A close-packed polystyrene 2-D array monolayer was embedded in a poly(N-isopropylacrylamide) (PNIPAAm)-based hydrogel film. These 2-D photonic crystals placed on a mirror show intense diffraction that enables them to be used for visual determination of analytes. Binding of surfactant molecules attaches ions to the sensor that swells the PNIPAAm-based hydrogel. The resulting increase in particle spacing red shifts the 2-D diffracted light. Incorporation of more hydrophobic monomers increases the sensitivity to surfactants.

  15. Formation of Hexagonal-Close Packed (HCP) Rhodium as a Size Effect.

    Science.gov (United States)

    Huang, Jing Lu; Li, Zhi; Duan, Hao Hong; Cheng, Zhi Ying; Li, Ya Dong; Zhu, Jing; Yu, Rong

    2017-01-18

    Previous studies on the structural and functional properties of rhodium are based on the face-centered-cubic (fcc) structure in the bulk form. Here we report the first discovery of the hexagonal-close packed (hcp) rhodium in the nanoparticle form. The hcp Rh can be directly synthesized by solvothermal reaction or by electron-beam induced decomposition of Rh monolayers. The hcp Rh nanoparticles are stable under electron beam irradiation. Compared with the fcc structure, the hcp Rh nanoparticles show a large lattice expansion (6% larger atomic volume). The first-principles calculations suggest that the lower surface energy of hcp Rh leads to the size effect in the crystal structure.

  16. Non-covalent interactions in 2-methylimidazolium copper(II) complex (MeImH)2[Cu(pfbz)4]: Synthesis, characterization, single crystal X-ray structure and packing analysis

    Science.gov (United States)

    Sharma, Raj Pal; Saini, Anju; Kumar, Santosh; Kumar, Jitendra; Sathishkumar, Ranganathan; Venugopalan, Paloth

    2017-01-01

    A new anionic copper(II) complex, (MeImH)2 [Cu(pfbz)4] (1) where, MeImH = 2-methylimidazolium and pfbz = pentafluorobenzoate has been isolated by reacting copper(II) sulfate pentahydrate, pentafluorobenzoic acid and 2-methylimidazole in ethanol: water mixture in 1:2:2 molar ratio. This complex 1 has been characterized by elemental analysis, thermogravimetric analysis, spectroscopic techniques (UV-Vis, FT-IR) and conductance measurements. The complex salt crystallizes in monoclinic crystal system with space group C2/c. Single crystal X-ray structure determination revealed the presence of discrete ions: [Cu(pfbz)4]2- anion and two 2-methylimidazolium cation (C4H7N2)+. The crystal lattice is stabilized by strong hydrogen bonding and F⋯F interactions between cationic-anionic and the anionic-anionic moieties respectively, besides π-π interactions.

  17. Packing Products: Polystyrene vs. Cornstarch

    Science.gov (United States)

    Starr, Suzanne

    2009-01-01

    Packing materials such as polystyrene take thousands of years to decompose, whereas packing peanuts made from cornstarch, which some companies are now using, can serve the same purpose, but dissolve in water. The author illustrates this point to her class one rainy day using the sculptures students made from polystyrene and with the cornstarch…

  18. Heuristics for Multidimensional Packing Problems

    DEFF Research Database (Denmark)

    Egeblad, Jens

    for a minimum height container required for the items. The main contributions of the thesis are three new heuristics for strip-packing and knapsack packing problems where items are both rectangular and irregular. In the two first papers we describe a heuristic for the multidimensional strip-packing problem...... for a three-dimensional knapsack packing problem involving furniture is presented in the fourth paper. The heuristic is based on a variety of techniques including tree-search, wall-building, and sequential placement. The solution process includes considerations regarding stability and load bearing strength...... paper. Ensuring that a loaded consignment of items are balanced throughout a container can reduce fuel consumption and prolong the life-span of vehicles. The heuristic can be used as a post-processing tool to reorganize an existing solution to a packing problem. A method for optimizing the placement...

  19. Fluid model for a partially packed dielectric barrier discharge plasma reactor

    Science.gov (United States)

    Gadkari, Siddharth; Tu, Xin; Gu, Sai

    2017-09-01

    In this work, a two-dimensional numerical fluid model is developed for a partially packed dielectric barrier discharge (DBD) in pure helium. Influence of packing on the discharge characteristics is studied by comparing the results of DBD with partial packing with those obtained for DBD with no packing. In the axial partial packing configuration studied in this work, the electric field strength was shown to be enhanced at the top surface of the spherical packing material and at the contact points between the packing and the dielectric layer. For each value of applied potential, DBD with partial packing showed an increase in the number of pulses in the current profile in the positive half cycle of the applied voltage, as compared to DBD with no packing. Addition of partial packing to the plasma-alone DBD also led to an increase in the electron and ion number densities at the moment of breakdown. The time averaged electron energy profiles showed that a much higher range of electron energy can be achieved with the use of partial packing as compared to no packing in a DBD, at the same applied power. The spatially and time averaged values over one voltage cycle also showed an increase in power density and electron energy on inclusion of partial packing in the DBD. For the applied voltage parameters studied in this work, the discharge was found to be consistently homogeneous and showed the characteristics of atmospheric pressure glow discharge.

  20. The generic geometry of helices and their close-packed structures

    DEFF Research Database (Denmark)

    Olsen, Kasper; Bohr, Jakob

    2010-01-01

    The formation of helices is an ubiquitous phenomenon for molecular structures whether they are biological, organic, or inorganic, in nature. Helical structures have geometrical constraints analogous to close packing of three-dimensional crystal structures. For helical packing the geometrical cons....... For double helices comparisons are made to the A,B, and Z forms of DNA. The helical geometry of the A form is nearly close-packed. The packing density for the B and Z form are found to be approximately equal to each other....

  1. Advanced Protein Crystallization Facility (APCF)

    Science.gov (United States)

    1998-01-01

    This section of the Life and Microgravity Spacelab (LMS) publication contains articles entitled: (1) Crystallization of EGFR-EGF; (2) Crystallization of Apocrustacyanin C1; (3) Crystallization and X-ray Analysis of 5S rRNA and the 5S rRNA Domain A; (4) Growth of Lysozyme Crystals at Low Nucleation Density; (5) Comparative Analysis of Aspartyl tRNA-synthetase and Thaumatin Crystals Grown on Earth and In Microgravity; (6) Lysosome Crystal Growth in the Advanced Protein Crystallization Facility Monitored via Mach-Zehnder Interferometry and CCD Video; (7) Analysis of Thaumatin Crystals Grown on Earth and in Microgravity; (8) Crystallization of the Nucleosome Core Particle; (9) Crystallization of Photosystem I; (10) Mechanism of Membrane Protein Crystal Growth: Bacteriorhodopsin-mixed Micelle Packing at the Consolution Boundary, Stabilized in Microgravity; (11) Crystallization in a Microgravity Environment of CcdB, a Protein Involved in the Control of Cell Death; and (12) Crystallization of Sulfolobus Solfataricus

  2. FROM THE PACKED TOWERS

    Directory of Open Access Journals (Sweden)

    Valderi D. Leite

    2013-01-01

    Full Text Available About 245 thousand tones of municipal solid w aste are collected daily in Brazil. Nearly 32 thousand tones of the collected amount are treated in sanitary landfill, which generates biogas and leachate as byproduct. The leachate resulting from sanitary landfill contains high concentration of carbonaceous and nitrogenized material. The crucial question is that the biodegradation of the carbonaceous material is difficult as long as the nitrogenized material is presen t in the form of ammoniacal nitrogen (NH 4 + , which compromises performance of biological tr eatment process. Therefore, a physical and chemical treatment of the leachate should be done before its biological treatment, especially for reduction of ammoniacal nitr ogen concentration and for propitiating the realization of application of biological treatment. The treatment of leachate requires specific consideration, which is not needed fo r other types of waste. In the specific case in this study, where ammoniacal nitrogen concentration was about 2,200 mgN L -1 and the BOD 5 /COD ratio was 0.3, the study of ammonia stripping process was performed. Ammonia stripping process was studied in pack ed towers of 35 L capacity each and the parameters investigated were pH, ratio of contact area/leach volume and the aeration time. One of the parameters that influenced most in efficiency of ammonia stripping process was pH of the leachate since it contributes in conversion of ammoniacal nitrogen from NH 4 + to NH 3 .

  3. Distinctive features arising in maximally random jammed packings of superballs.

    Science.gov (United States)

    Jiao, Y; Stillinger, F H; Torquato, S

    2010-04-01

    Dense random packings of hard particles are useful models of granular media and are closely related to the structure of nonequilibrium low-temperature amorphous phases of matter. Most work has been done for random jammed packings of spheres and it is only recently that corresponding packings of nonspherical particles (e.g., ellipsoids) have received attention. Here we report a study of the maximally random jammed (MRJ) packings of binary superdisks and monodispersed superballs whose shapes are defined by |x1|2p+...+|xd|2por=0.5) particles with square symmetry (d=2), or octahedral and cubic symmetry (d=3). In particular, for p=1 the particle is a perfect sphere (circular disk) and for p-->infinity the particle is a perfect cube (square). We find that the MRJ densities of such packings increase dramatically and nonanalytically as one moves away from the circular-disk and sphere point (p=1). Moreover, the disordered packings are hypostatic, i.e., the average number of contacting neighbors is less than twice the total number of degrees of freedom per particle, and yet the packings are mechanically stable. As a result, the local arrangements of particles are necessarily nontrivially correlated to achieve jamming. We term such correlated structures "nongeneric." The degree of "nongenericity" of the packings is quantitatively characterized by determining the fraction of local coordination structures in which the central particles have fewer contacting neighbors than average. We also show that such seemingly "special" packing configurations are counterintuitively not rare. As the anisotropy of the particles increases, the fraction of rattlers decreases while the minimal orientational order as measured by the tetratic and cubatic order parameters increases. These characteristics result from the unique manner in which superballs break their rotational symmetry, which also makes the superdisk and superball packings distinctly different from other known nonspherical hard

  4. Statistical mechanics of the lattice sphere packing problem.

    Science.gov (United States)

    Kallus, Yoav

    2013-06-01

    We present an efficient Monte Carlo method for the lattice sphere packing problem in d dimensions. We use this method to numerically discover de novo the densest lattice sphere packing in dimensions 9 through 20. Our method goes beyond previous methods, not only in exploring higher dimensions but also in shedding light on the statistical mechanics underlying the problem in question. We observe evidence of a phase transition in the thermodynamic limit d→∞. In the dimensions explored in the present work, the results are consistent with a first-order crystallization transition but leave open the possibility that a glass transition is manifested in higher dimensions.

  5. Valve stem and packing assembly

    Energy Technology Data Exchange (ETDEWEB)

    Wordin, J.J.

    1990-12-31

    A valve stem and packing assembly is provided in which a rotatable valve stem includes a first tractrix surface for sliding contact with a stem packing and also includes a second tractrix surface for sliding contact with a bonnet. Force is applied by means of a spring, gland flange, and gland on the stem packing so the stem packing seals to the valve stem and bonnet. This configuration serves to create and maintain a reliable seal between the stem packing and the valve stem. The bonnet includes a second complementary tractrix surface for contacting the second sliding tractrix surface, the combination serving as a journal bearing for the entire valve stem and packing assembly. The journal bearing so configured is known as a Schiele`s pivot. The Schiele`s pivot also serves to maintain proper alignment of the valve stem with respect to the bonnet. Vertical wear between the surfaces of the Schiele`s pivot is uniform at all points of contact between the second sliding tractrix surface and the second complementary tractrix surface of a bonnet. The valve stem is connected to a valve plug by means of a slip joint. The valve is opened and closed by rotating the valve stem. The slip joint compensates for wear on the Schiele`s pivot and on the valve plug. A ledge is provided on the valve bonnet for the retaining nut to bear against. The ledge prevents overtightening of the retaining nut and the resulting excessive friction between stem and stem packing.

  6. Show Time

    Institute of Scientific and Technical Information of China (English)

    2004-01-01

    <正> Story: Show Time!The whole class presents the story"Under the Sea".Everyone is so excited and happy.Both Leo and Kathy show their parentsthe characters of the play."Who’s he?"asks Kathy’s mom."He’s the prince."Kathy replies."Who’s she?"asks Leo’s dad."She’s the queen."Leo replieswith a smile.

  7. Snobbish Show

    Institute of Scientific and Technical Information of China (English)

    YIN PUMIN

    2010-01-01

    @@ The State Administration of Radio,Film and Television (SARFT),China's media watchdog,issued a new set of mles on June 9 that strictly regulate TV match-making shows,which have been sweeping the country's primetime programming. "Improper social and love values such as money worship should not be presented in these shows.Humiliation,verbal attacks and sex-implied vulgar content are not allowed" the new roles said.

  8. Evolution of the dense packings of spherotetrahedral particles: from ideal tetrahedra to spheres.

    Science.gov (United States)

    Jin, Weiwei; Lu, Peng; Li, Shuixiang

    2015-10-22

    Particle shape plays a crucial role in determining packing characteristics. Real particles in nature usually have rounded corners. In this work, we systematically investigate the rounded corner effect on the dense packings of spherotetrahedral particles. The evolution of dense packing structure as the particle shape continuously deforms from a regular tetrahedron to a sphere is investigated, starting both from the regular tetrahedron and the sphere packings. The dimer crystal and the quasicrystal approximant are used as initial configurations, as well as the two densest sphere packing structures. We characterize the evolution of spherotetrahedron packings from the ideal tetrahedron (s = 0) to the sphere (s = 1) via a single roundness parameter s. The evolution can be partitioned into seven regions according to the shape variation of the packing unit cell. Interestingly, a peak of the packing density Φ is first observed at s ≈ 0.16 in the Φ-s curves where the tetrahedra have small rounded corners. The maximum density of the deformed quasicrystal approximant family (Φ ≈ 0.8763) is slightly larger than that of the deformed dimer crystal family (Φ ≈ 0.8704), and both of them exceed the densest known packing of ideal tetrahedra (Φ ≈ 0.8563).

  9. Structure of desheptapeptide (B24-B30) insulin in a new crystal form

    Institute of Scientific and Technical Information of China (English)

    包素锦; 张季平; 常文瑞; 梁栋材

    1999-01-01

    The structure of desheptapeptide (B24-B30) insulin (DHPI) in a new crystal form (form B) has been determined and refined to 0.2 nm resolution. The crystals were obtained under the same crystallization condition as previously reported crystal form (form A). The overall structures of the two crystal forms are similar but obvious differences can be observed in crystal packing and local conformation. The crystal structures of the two forms show that the two independent molecules in an asymmetric unit from a DHPI dimer, and the dimer formation buries more than 18.20 and 16.95 nm~2 of solvent accessible surfaces for form A and form B DHPI, respectively, the largest among insulin and insulin analogs ever reported. Close examination at crystal packing shows that the dimer-forming surface of DHPI, namely Surface Ⅱ, is normally present in the association of insulin and insulin analogs in their crystal structures. The results demonstrate that Surface Ⅱ is crucially important for the formation of two crystal form

  10. Compactness Theorems for Geometric Packings

    OpenAIRE

    Martin, Greg

    2000-01-01

    Moser asked whether the collection of rectangles of dimensions 1 x 1/2, 1/2 x 1/3, 1/3 x 1/4, ..., whose total area equals 1, can be packed into the unit square without overlap, and whether the collection of squares of side lengths 1/2, 1/3, 1/4, ... can be packed without overlap into a rectangle of area pi^2/6-1. Computational investigations have been made into packing these collections into squares of side length 1+epsilon and rectangles of area pi^2/6-1+epsilon, respectively, and one can c...

  11. Aspiration of Nasopore nasal packing.

    Science.gov (United States)

    Smith, Jonathan; Reddy, Ekambar

    2017-10-04

    We present a case of postoperative Nasopore aspiration in an otherwise fit and well 11-year-old. An endoscopic adenoidectomy had been performed without incident and Nasopore packing placed into each nasal cavity. Immediately after extubation, there was marked hypoxia, tachypnoea and high clinical suspicion of pack aspiration. The patient returned to theatre for emergency rigid bronchoscopy and retrieval of nasal packing. © BMJ Publishing Group Ltd (unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

  12. EROBATIC SHOW

    Institute of Scientific and Technical Information of China (English)

    2016-01-01

    Visitors look at plane models of the Commercial Aircraft Corp. of China, developer of the count,s first homegrown large passenger jet C919, during the Singapore Airshow on February 16. The biennial event is the largest airshow in Asia and one of the most important aviation and defense shows worldwide. A number of Chinese companies took part in the event during which Okay Airways, the first privately owned aidine in China, signed a deal to acquire 12 Boeing 737 jets.

  13. Highly efficient capillary columns packed with superficially porous particles via sequential column packing.

    Science.gov (United States)

    Treadway, James W; Wyndham, Kevin D; Jorgenson, James W

    2015-11-27

    Highly efficient capillary columns packed with superficially porous particles were created for use in ultrahigh pressure liquid chromatography. Superficially porous particles around 1.5μm in diameter were packed into fused silica capillary columns with 30, 50, and 75μm internal diameters. To create the columns, several capillary columns were serially packed from the same slurry, with packing progress plots being generated to follow the packing of each column. Characterization of these columns using hydroquinone yielded calculated minimum reduced plate heights as low as 1.24 for the most efficient 30μm internal diameter column, corresponding to over 500,000plates/m. At least one highly efficient column (minimum reduced plate height less than 2) was created for all three of the investigated column inner diameters, with the smallest diameter columns having the highest efficiency. This study proves that highly efficient capillary columns can be created using superficially porous particles and shows the efficiency potential of these particles.

  14. Domain Discretization and Circle Packings

    DEFF Research Database (Denmark)

    Dias, Kealey

    A circle packing is a configuration of circles which are tangent with one another in a prescribed pattern determined by a combinatorial triangulation, where the configuration fills a planar domain or a two-dimensional surface. The vertices in the triangulation correspond to centers of circles......, and edges correspond to two circles (having centers corresponding to the endpoints of the edge) being tangent to each other. This circle packing creates a rigid structure having an underlying geometric triangulation, where the centers of circles again correspond to vertices in the triangulation......, and the edges are geodesic segments (Euclidean, hyperbolic, or spherical) connecting centers of circles that are tangent to each other. Three circles that are mutually tangent form a face of the triangulation. Since circle packing is closely related to triangulation, circle packing methods can be applied...

  15. The pursuit of perfect packing

    CERN Document Server

    Weaire, Denis

    2008-01-01

    Coauthored by one of the creators of the most efficient space packing solution, the Weaire-Phelan structure, The Pursuit of Perfect Packing, Second Edition explores a problem of importance in physics, mathematics, chemistry, biology, and engineering: the packing of structures. Maintaining its mathematical core, this edition continues and revises some of the stories from its predecessor while adding several new examples and applications. The book focuses on both scientific and everyday problems ranging from atoms to honeycombs. It describes packing models, such as the Kepler conjecture, Voronoï decomposition, and Delaunay decomposition, as well as actual structure models, such as the Kelvin cell and the Weaire-Phelan structure. The authors discuss numerous historical aspects and provide biographical details on influential contributors to the field, including emails from Thomas Hales and Ken Brakke. With examples from physics, crystallography, engineering, and biology, this accessible and whimsical bo...

  16. Grain neighbour effects on twin transmission in hexagonal close-packed materials

    Science.gov (United States)

    Arul Kumar, M.; Beyerlein, I. J.; McCabe, R. J.; Tomé, C. N.

    2016-12-01

    Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip. We show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.

  17. Pattern formations and optimal packing.

    Science.gov (United States)

    Mityushev, Vladimir

    2016-04-01

    Patterns of different symmetries may arise after solution to reaction-diffusion equations. Hexagonal arrays, layers and their perturbations are observed in different models after numerical solution to the corresponding initial-boundary value problems. We demonstrate an intimate connection between pattern formations and optimal random packing on the plane. The main study is based on the following two points. First, the diffusive flux in reaction-diffusion systems is approximated by piecewise linear functions in the framework of structural approximations. This leads to a discrete network approximation of the considered continuous problem. Second, the discrete energy minimization yields optimal random packing of the domains (disks) in the representative cell. Therefore, the general problem of pattern formations based on the reaction-diffusion equations is reduced to the geometric problem of random packing. It is demonstrated that all random packings can be divided onto classes associated with classes of isomorphic graphs obtained from the Delaunay triangulation. The unique optimal solution is constructed in each class of the random packings. If the number of disks per representative cell is finite, the number of classes of isomorphic graphs, hence, the number of optimal packings is also finite.

  18. Topological and metrical property characterization of radical subunits for ternary hard sphere crystals

    Directory of Open Access Journals (Sweden)

    Lin Wang

    2016-01-01

    Full Text Available Quantitative characterization on the topological and metrical properties of radical subunits (polyhedra for two new ternary hard sphere crystals was studied. These two ideal crystalline structures are numerically constructed by filling small and medium spheres into interstices (corresponding to regular tetrahedral and octahedral pores of perfect face centered cubic (FCC and hexagonal close packed (HCP crystals formed by the packing of large spheres. Topological properties such as face number, edge number, vertex number of each radical polyhedron (RP, edge number of each RP face and metrical properties such as volume, surface area, total perimeter and pore volume of each RP, area and perimeter of each RP face were analyzed and compared. The results show that even though the overall packing densities for FCC and HCP ternary crystals are the same, different characteristics of radical polyhedra for corresponding spheres in these two crystals can be identified. That is, in the former structure RPs are more symmetric than those in the latter; the orientations of corresponding RP in the latter are twice as many as that in the former. Moreover, RP topological and metrical properties in the HCP ternary crystal are much more complicated than those in the FCC ternary crystal. These differences imply the structure and property differences of these two ternary crystals. Analyses of RPs provide intensive understanding of pores in the structure.

  19. Topological and metrical property characterization of radical subunits for ternary hard sphere crystals

    Science.gov (United States)

    Wang, Lin; An, Xizhong; Wang, Defeng; Qian, Quan

    2016-01-01

    Quantitative characterization on the topological and metrical properties of radical subunits (polyhedra) for two new ternary hard sphere crystals was studied. These two ideal crystalline structures are numerically constructed by filling small and medium spheres into interstices (corresponding to regular tetrahedral and octahedral pores) of perfect face centered cubic (FCC) and hexagonal close packed (HCP) crystals formed by the packing of large spheres. Topological properties such as face number, edge number, vertex number of each radical polyhedron (RP), edge number of each RP face and metrical properties such as volume, surface area, total perimeter and pore volume of each RP, area and perimeter of each RP face were analyzed and compared. The results show that even though the overall packing densities for FCC and HCP ternary crystals are the same, different characteristics of radical polyhedra for corresponding spheres in these two crystals can be identified. That is, in the former structure RPs are more symmetric than those in the latter; the orientations of corresponding RP in the latter are twice as many as that in the former. Moreover, RP topological and metrical properties in the HCP ternary crystal are much more complicated than those in the FCC ternary crystal. These differences imply the structure and property differences of these two ternary crystals. Analyses of RPs provide intensive understanding of pores in the structure.

  20. The influence of the stereochemistry of alanine residue on the solid state conformation and crystal packing of opioid peptides containing D-Ala or L-Ala in message domain--XRD and NMR study.

    Science.gov (United States)

    Trzeciak-Karlikowska, Katarzyna; Bujacz, Anna; Ciesielski, Włodzimierz; Bujacz, Grzegorz D; Potrzebowski, Marek J

    2011-08-18

    In this work, an X-ray diffraction (XRD) and solid state NMR study of two tetrapeptides with different stereochemistry of alanine residue is presented using Tyr-(D-Ala)-Phe-Gly (1), an N-terminal sequence of opioid peptide dermorphin, and its biologically inactive analog Tyr-(L-Ala)-Phe-Gly (2). Single-crystal XRD proved that 1 crystallized under different conditions from exclusively one structure: a monoclinic crystal with P2(1) space group. In contrast, 2 very easily formed at least three crystallographic modifications, 2a (monoclinic P2(1)), 2b (orthorhombic P2(1)2(1)2) and 2c (tetragonal P4(1)2(1)2). Solid-state NMR spectroscopy was employed to investigate the structure and molecular dynamics of 1, 2a, and 2b. By employing different NMR experiments (dipolar dephasing and PILGRIM) and an analysis of the (13)C principal elements of the chemical shift tensor (CST), it was proven that the main skeleton of tetrapeptides is rigid, whereas significant differences in the molecular motion of the aromatic residues were observed. Comparing current data with those of previous studies (J. Phys. Chem. B2004, 108, 4535-4545 and Cryst. Growth Des. 2009, 9, 4050-4059), it can be assumed that an important preorganization mechanism anticipating the formation of peptide crystals containing D-Ala in sequence is the intramolecular CH-π interaction, which occurs for the amino acid with D stereochemistry. This effect may be responsible for the formation of only one crystallographic form of D-Ala peptides.

  1. Random close packing revisited: ways to pack frictionless disks.

    Science.gov (United States)

    Xu, Ning; Blawzdziewicz, Jerzy; O'Hern, Corey S

    2005-06-01

    We create collectively jammed (CJ) packings of 50-50 bidisperse mixtures of smooth disks in two dimensions (2D) using an algorithm in which we successively compress or expand soft particles and minimize the total energy at each step until the particles are just at contact. We focus on small systems in 2D and thus are able to find nearly all of the collectively jammed states at each system size. We decompose the probability P(phi) for obtaining a collectively jammed state at a particular packing fraction phi into two composite functions: (1) the density of CJ packing fractions rho(phi), which only depends on geometry, and (2) the frequency distribution beta(phi), which depends on the particular algorithm used to create them. We find that the function rho(phi) is sharply peaked and that beta(phi) depends exponentially on phi. We predict that in the infinite-system-size limit the behavior of P(phi) in these systems is controlled by the density of CJ packing fractions--not the frequency distribution. These results suggest that the location of the peak in P(phi) when N --> infinity can be used as a protocol-independent definition of random close packing.

  2. Valve stem and packing assembly

    Energy Technology Data Exchange (ETDEWEB)

    Wordin, J.J.

    1991-09-03

    A valve stem and packing assembly is provided in which a rotatable valve stem includes a first tractrix surface for sliding contact with a stem packing and also includes a second tractrix surface for sliding contact with a bonnet. Force is applied by means of a spring, gland flange, and gland on the stem packing so the stem packing seals to the valve stem and bonnet. This configuration serves to create and maintain a reliable seal between the stem packing and the valve stem. The bonnet includes a second complementary tractrix surface for contacting the second sliding tractrix surface, the combination serving as a journal bearing for the entire valve stem and packing assembly. The journal bearing so configured is known as a Schiele's pivot. The Schiele's pivot also serves to maintain proper alignment of the valve stem with respect to the bonnet. Vertical wear between the surfaces of the Schiele's pivot is uniform at all points of contact between the second sliding tractrix surface and the second complementary tractrix surface of a bonnet. The valve stem is connected to a valve plug by means of a slip joint. The valve is opened and closed by rotating the valve stem. The slip joint compensates for wear on the Schiele's pivot and on the valve plug. A ledge is provided on the valve bonnet for the retaining nut to bear against. The ledge prevents over tightening of the retaining nut and the resulting excessive friction between stem and stem packing. 2 figures.

  3. Valve stem and packing assembly

    Energy Technology Data Exchange (ETDEWEB)

    Wordin, John J. (Bingham County, ID)

    1991-01-01

    A valve stem and packing assembly is provided in which a rotatable valve stem includes a first tractrix surface for sliding contact with a stem packing and also includes a second tractrix surface for sliding contact with a bonnet. Force is applied by means of a spring, gland flange, and gland on the stem packing so the stem packing seals to the valve stem and bonnet. This configuration serves to create and maintain a reliable seal between the stem packing and the valve stem. The bonnet includes a second complementary tractrix surface for contacting the second sliding tractrix surface, the combination serving as a journal bearing for the entire valve stem and packing assembly. The journal bearing so configured is known as a Schiele's pivot. The Schiele's pivot also serves to maintain proper alignment of the valve stem with respect to the bonnet. Vertical wear between the surfaces of the Schiele's pivot is uniform at all points of contact between the second sliding tractrix surface and the second complementary tractrix surface of a bonnet. The valve stem is connected to a valve plug by means of a slip joint. The valve is opened and closed by rotating the valve stem. The slip joint compensates for wear on the Schiele's pivot and on the valve plug. A ledge is provided on the valve bonnet for the retaining nut to bear against. The ledge prevents overtightening of the retaining nut and the resulting excessive friction between stem and stem packing.

  4. Valve stem and packing assembly

    Energy Technology Data Exchange (ETDEWEB)

    Wordin, J.J.

    1990-01-01

    A valve stem and packing assembly is provided in which a rotatable valve stem includes a first tractrix surface for sliding contact with a stem packing and also includes a second tractrix surface for sliding contact with a bonnet. Force is applied by means of a spring, gland flange, and gland on the stem packing so the stem packing seals to the valve stem and bonnet. This configuration serves to create and maintain a reliable seal between the stem packing and the valve stem. The bonnet includes a second complementary tractrix surface for contacting the second sliding tractrix surface, the combination serving as a journal bearing for the entire valve stem and packing assembly. The journal bearing so configured is known as a Schiele's pivot. The Schiele's pivot also serves to maintain proper alignment of the valve stem with respect to the bonnet. Vertical wear between the surfaces of the Schiele's pivot is uniform at all points of contact between the second sliding tractrix surface and the second complementary tractrix surface of a bonnet. The valve stem is connected to a valve plug by means of a slip joint. The valve is opened and closed by rotating the valve stem. The slip joint compensates for wear on the Schiele's pivot and on the valve plug. A ledge is provided on the valve bonnet for the retaining nut to bear against. The ledge prevents overtightening of the retaining nut and the resulting excessive friction between stem and stem packing.

  5. 7 CFR 51.310 - Packing requirements.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing requirements. 51.310 Section 51.310... STANDARDS) United States Standards for Grades of Apples Packing Requirements § 51.310 Packing requirements... the contents. (e) Tolerances: In order to allow for variations incident to proper packing, not...

  6. 7 CFR 51.1270 - Packing.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing. 51.1270 Section 51.1270 Agriculture Regulations of the Department of Agriculture AGRICULTURAL MARKETING SERVICE (Standards, Inspections, Marketing... Standards for Summer and Fall Pears 1 Standard Pack § 51.1270 Packing. (a) Each package shall be packed...

  7. 7 CFR 51.1311 - Packing.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing. 51.1311 Section 51.1311 Agriculture Regulations of the Department of Agriculture AGRICULTURAL MARKETING SERVICE (Standards, Inspections, Marketing... Standards for Winter Pears 1 Standard Pack § 51.1311 Packing. (a) Each package shall be packed so that...

  8. Existence of isostatic, maximally random jammed monodisperse hard-disk packings.

    Science.gov (United States)

    Atkinson, Steven; Stillinger, Frank H; Torquato, Salvatore

    2014-12-30

    We generate jammed packings of monodisperse circular hard-disks in two dimensions using the Torquato-Jiao sequential linear programming algorithm. The packings display a wide diversity of packing fractions, average coordination numbers, and order as measured by standard scalar order metrics. This geometric-structure approach enables us to show the existence of relatively large maximally random jammed (MRJ) packings with exactly isostatic jammed backbones and a packing fraction (including rattlers) of [Formula: see text]. By contrast, the concept of random close packing (RCP) that identifies the most probable packings as the most disordered misleadingly identifies highly ordered disk packings as RCP in 2D. Fundamental structural descriptors such as the pair correlation function, structure factor, and Voronoi statistics show a strong contrast between the MRJ state and the typical hyperstatic, polycrystalline packings with [Formula: see text] that are more commonly obtained using standard packing protocols. Establishing that the MRJ state for monodisperse hard disks is isostatic and qualitatively distinct from commonly observed polycrystalline packings contradicts conventional wisdom that such a disordered, isostatic packing does not exist due to a lack of geometrical frustration and sheds light on the nature of disorder. This prompts the question of whether an algorithm may be designed that is strongly biased toward generating the monodisperse disk MRJ state.

  9. Scaling, crumpled wires, and genome packing in virions

    Science.gov (United States)

    de Holanda, V. H.; Gomes, M. A. F.

    2016-12-01

    The packing of a genome in virions is a topic of intense current interest in biology and biological physics. The area is dominated by allometric scaling relations that connect, e.g., the length of the encapsulated genome and the size of the corresponding virion capsid. Here we report scaling laws obtained from extensive experiments of packing of a macroscopic wire within rigid three-dimensional spherical and nonspherical cavities that can shed light on the details of the genome packing in virions. We show that these results obtained with crumpled wires are comparable to those from a large compilation of biological data from several classes of virions.

  10. Theory of amorphous packings of binary mixtures of hard spheres.

    Science.gov (United States)

    Biazzo, Indaco; Caltagirone, Francesco; Parisi, Giorgio; Zamponi, Francesco

    2009-05-15

    We extend our theory of amorphous packings of hard spheres to binary mixtures and more generally to multicomponent systems. The theory is based on the assumption that amorphous packings produced by typical experimental or numerical protocols can be identified with the infinite pressure limit of long-lived metastable glassy states. We test this assumption against numerical and experimental data and show that the theory correctly reproduces the variation with mixture composition of structural observables, such as the total packing fraction and the partial coordination numbers.

  11. Molecular packing in bone collagen fibrils prior to mineralization

    Science.gov (United States)

    Hsiao, Benjamin; Zhou, Hong-Wen; Burger, Christian; Chu, Benjamin; Glimcher, Melvin J.

    2012-02-01

    The three-dimensional packing of collagen molecules in bone collagen fibrils has been largely unknown because even in moderately mineralized bone tissues, the organic matrix structure is severely perturbed by the deposition of mineral crystals. During the past decades, the structure of tendon collagen (e.g. rat tail) --- a tissue that cannot mineralize in vivo, has been assumed to be representative for bone collagen fibrils. Small-angle X-ray diffraction analysis of the native, uncalcified intramuscular fish bone has revealed a new molecular packing scheme, significantly different from the quasi-hexagonal arrangement often found in tendons. The deduced structure in bone collagen fibrils indicates the presence of spatially discrete microfibrils, and an arrangement of intrafibrillar space to form ``channels'', which could accommodate crystals with dimensions typically found in bone apatite.

  12. Packing of crystalline structures of binary hard spheres: an analytical approach and application to amorphization.

    Science.gov (United States)

    Brouwers, H J H

    2007-10-01

    The geometrical stability of the three lattices of the cubic crystal system, viz. face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc), consisting of bimodal discrete hard spheres, and the transition to amorphous packing is studied. First, the random close packing (rcp) fraction of binary mixtures of amorphously packed spheres is recapitulated. Next, the packing of a binary mixture of hard spheres in randomly disordered cubic structures is analyzed, resulting in original analytical expressions for the unit cell volume and the packing fraction, and which are also valid for the other five crystal systems. The bimodal fcc lattice parameter appears to be in close agreement with empirical hard sphere data from literature, and this parameter could be used to distinguish the size mismatch effect from all other effects in distorted binary lattices of materials. Here, as a first model application, bimodal amorphous and crystalline fcc/bcc packing fractions are combined, yielding the optimum packing configuration, which depends on mixture composition and diameter ratio only. Maps of the closest packing mode are established and applied to colloidal mixtures of polydisperse spheres and to binary alloys of bcc, fcc, and hcp metals. The extensive comparison between the analytical expressions derived here and the published numerical and empirical data yields good agreement. Hence, it is seen that basic space-filling theories on "simple" noninteracting hard spheres are a valuable tool for the study of crystalline materials.

  13. Packing of crystalline structures of binary hard spheres: An analytical approach and application to amorphization

    Science.gov (United States)

    Brouwers, H. J. H.

    2007-10-01

    The geometrical stability of the three lattices of the cubic crystal system, viz. face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc), consisting of bimodal discrete hard spheres, and the transition to amorphous packing is studied. First, the random close packing (rcp) fraction of binary mixtures of amorphously packed spheres is recapitulated. Next, the packing of a binary mixture of hard spheres in randomly disordered cubic structures is analyzed, resulting in original analytical expressions for the unit cell volume and the packing fraction, and which are also valid for the other five crystal systems. The bimodal fcc lattice parameter appears to be in close agreement with empirical hard sphere data from literature, and this parameter could be used to distinguish the size mismatch effect from all other effects in distorted binary lattices of materials. Here, as a first model application, bimodal amorphous and crystalline fcc/bcc packing fractions are combined, yielding the optimum packing configuration, which depends on mixture composition and diameter ratio only. Maps of the closest packing mode are established and applied to colloidal mixtures of polydisperse spheres and to binary alloys of bcc, fcc, and hcp metals. The extensive comparison between the analytical expressions derived here and the published numerical and empirical data yields good agreement. Hence, it is seen that basic space-filling theories on “simple” noninteracting hard spheres are a valuable tool for the study of crystalline materials.

  14. WITHDRAWN: Commercial hospital discharge packs for breastfeeding women.

    Science.gov (United States)

    Donnelly, A; Snowden, H M; Renfrew, M J; Woolridge, M W

    2007-07-18

    Exclusive breastfeeding until around six months of age, followed by the introduction of solids with continued breastfeeding, is considered to be the optimal nutritional start for newborn infants. To determine whether the exclusivity and duration of breastfeeding is affected by giving mothers commercial discharge packs in hospital which contain artificial formula or promotional material for artificial formula. These packs are those which are commonly given to mothers on leaving hospital after giving birth (thus discharge packs). Comprehensive electronic search of the register of clinical trials maintained and updated by the Cochrane Pregnancy and Childbirth Group and CINAHL and MEDLINE. All randomised controlled trials with or without blinding to examine the effects of commercial discharge packs on breastfeeding. Consenting postpartum women who initiate breastfeeding while in hospital or immediately upon discharge. Commercial discharge packs which contain free samples of infant formula or promotional material versus non commercial discharge packs (specifically those from which free samples of infant formula have been removed or have been replaced with e.g. breast pads) or no pack. The proportion of women breastfeeding at six weeks and 3 months (13 weeks) postpartum.Other outcomes: Rates of breastfeeding at other fixed time points between 0 and 6 months postpartum. Data were extracted by one reviewer and checked by a second reviewer. Nine randomised controlled trials involving a total of 3730 women were analysed. The studies only included women from North America. The meta-analysis showed that when comparing commercial discharge packs with any of the controls (no intervention, non-commercial pack and combinations of these), exclusive breastfeeding was reduced at all time points in the presence of commercial hospital discharge packs. There was no evidence to support the conjecture that use of hospital discharge packs causes the early termination of non

  15. Body Packing: From Seizures to Laparotomy

    Directory of Open Access Journals (Sweden)

    Joanna M. Janczak

    2015-01-01

    Full Text Available Body packing is a common method for illegal drug trafficking. Complications associated with body packing can be severe and even lead to rapid death. Thus, a timely diagnosis is warranted. As most body packers initially do not show any symptoms, making a correct diagnosis can be rather challenging. We describe a case of a 41-year-old male, who was admitted with an epileptic seizure and who turned out to be a cocaine intoxicated body packer. Due to neurological and cardiovascular deterioration an emergency surgery was performed. Four bags of cocaine could be removed. We discuss the current management regimen in symptomatic and asymptomatic body packers and highlight pearls and pitfalls with diagnosis and treatment.

  16. On Approximating Four Covering and Packing Problems

    CERN Document Server

    Ashley, Mary; Berman, Piotr; Chaovalitwongse, Wanpracha; DasGupta, Bhaskar; Kao, Ming-Yang; 10.1016/j.jcss.2009.01.002

    2011-01-01

    In this paper, we consider approximability issues of the following four problems: triangle packing, full sibling reconstruction, maximum profit coverage and 2-coverage. All of them are generalized or specialized versions of set-cover and have applications in biology ranging from full-sibling reconstructions in wild populations to biomolecular clusterings; however, as this paper shows, their approximability properties differ considerably. Our inapproximability constant for the triangle packing problem improves upon the previous results; this is done by directly transforming the inapproximability gap of Haastad for the problem of maximizing the number of satisfied equations for a set of equations over GF(2) and is interesting in its own right. Our approximability results on the full siblings reconstruction problems answers questions originally posed by Berger-Wolf et al. and our results on the maximum profit coverage problem provides almost matching upper and lower bounds on the approximation ratio, answering a...

  17. Pattern Generation by Bubble Packing Method

    Directory of Open Access Journals (Sweden)

    Goel V.K.

    2013-06-01

    Full Text Available This paper presents a new computational method forornamental Pattern design. The work is a concerted effort ofevaluation of various methods and the comparatively betterprocess is used for designing keeping in mind the accuracyrequirement for such Indian traditional ethnic designs. The firststep in the process to apply the CAD tools to design the patterns.Small semantics (profile are made using the mathematicalmodelling to make different pattern. Geometric constraints suchas scaling, rotation, transformation etc. are applied to make andmodify the profiles. To create patterns, obtains node locationsthrough a physically based particle simulation, which we call'bubble packing. Bubbles are closely packed on the corners,edges and on the surface domain, and nodes are placed at thecenters of the bubbles. Experimental results show that ourmethod can create high quality ornamental patterns. Thefabrication of the ornaments is on rapid prototype machine.

  18. Helix-packing motifs in membrane proteins.

    Science.gov (United States)

    Walters, R F S; DeGrado, W F

    2006-09-12

    The fold of a helical membrane protein is largely determined by interactions between membrane-imbedded helices. To elucidate recurring helix-helix interaction motifs, we dissected the crystallographic structures of membrane proteins into a library of interacting helical pairs. The pairs were clustered according to their three-dimensional similarity (rmsd universe of common transmembrane helix-pairing motifs is relatively simple. The largest cluster, which comprises 29% of the library members, consists of an antiparallel motif with left-handed packing angles, and it is frequently stabilized by packing of small side chains occurring every seven residues in the sequence. Right-handed parallel and antiparallel structures show a similar tendency to segregate small residues to the helix-helix interface but spaced at four-residue intervals. Position-specific sequence propensities were derived for the most populated motifs. These structural and sequential motifs should be quite useful for the design and structural prediction of membrane proteins.

  19. Hard sphere packings within cylinders.

    Science.gov (United States)

    Fu, Lin; Steinhardt, William; Zhao, Hao; Socolar, Joshua E S; Charbonneau, Patrick

    2016-03-07

    Arrangements of identical hard spheres confined to a cylinder with hard walls have been used to model experimental systems, such as fullerenes in nanotubes and colloidal wire assembly. Finding the densest configurations, called close packings, of hard spheres of diameter σ in a cylinder of diameter D is a purely geometric problem that grows increasingly complex as D/σ increases, and little is thus known about the regime for D > 2.873σ. In this work, we extend the identification of close packings up to D = 4.00σ by adapting Torquato-Jiao's adaptive-shrinking-cell formulation and sequential-linear-programming (SLP) technique. We identify 17 new structures, almost all of them chiral. Beyond D ≈ 2.85σ, most of the structures consist of an outer shell and an inner core that compete for being close packed. In some cases, the shell adopts its own maximum density configuration, and the stacking of core spheres within it is quasiperiodic. In other cases, an interplay between the two components is observed, which may result in simple periodic structures. In yet other cases, the very distinction between the core and shell vanishes, resulting in more exotic packing geometries, including some that are three-dimensional extensions of structures obtained from packing hard disks in a circle.

  20. Dealing with Nonregular Shapes Packing

    Directory of Open Access Journals (Sweden)

    Bonfim Amaro Júnior

    2014-01-01

    Full Text Available This paper addresses the irregular strip packing problem, a particular two-dimensional cutting and packing problem in which convex/nonconvex shapes (polygons have to be packed onto a single rectangular object. We propose an approach that prescribes the integration of a metaheuristic engine (i.e., genetic algorithm and a placement rule (i.e., greedy bottom-left. Moreover, a shrinking algorithm is encapsulated into the metaheuristic engine to improve good quality solutions. To accomplish this task, we propose a no-fit polygon based heuristic that shifts polygons closer to each other. Computational experiments performed on standard benchmark problems, as well as practical case studies developed in the ambit of a large textile industry, are also reported and discussed here in order to testify the potentialities of proposed approach.

  1. Heuristics for Multidimensional Packing Problems

    DEFF Research Database (Denmark)

    Egeblad, Jens

    In this thesis we consider solution methods for packing problems. Packing problems occur in many different situations both directly in the industry and as sub-problems of other problems. High-quality solutions for problems in the industrial sector may be able to reduce transportation and production...... costs significantly. For packing problems in general are given a set of items and one of more containers. The items must be placed within the container such that some objective is optimized and the items do not overlap. Items and container may be rectangular or irregular (e.g. polygons and polyhedra......) and may be defined in any number of dimensions. Solution methods are based on theory from both computational geometry and operations research. The scientific contributions of this thesis are presented in the form of six papers and a section which introduces the many problem types and recent solution...

  2. The body-centered cubic structure of methyllithium tetramer crystal: staggered methyl conformation by electrostatic stabilization via intratetramer multipolarization.

    Science.gov (United States)

    Ohta, Yusuke; Demura, Akimitsu; Okamoto, Takuya; Hitomi, Haruko; Nagaoka, Masataka

    2006-06-29

    The methyllithium tetramer (CH3Li)4 structure in the bcc crystal has been theoretically optimized with the use of density functional theory calculations under the periodic boundary condition. The X-ray structure shows that the methyl-group conformation in tetramer in crystal takes the staggered form rather than the eclipsed form that is taken in the isolated tetramer, i.e., the crystal packing effect, and this has been reproduced for the first time. It is concluded that the staggered form is advantageous in crystal, as a whole, due to the larger electrostatic stabilization via the induced intratetramer multipolarization, although it should cause, simultaneously, smaller destabilization in intratetramer electronic energy.

  3. Use of the Primitive Unit Cell in Understanding Subtle Features of the Cubic Closest-Packed Structure

    Science.gov (United States)

    Hawkins, John A.; Rittenhouse, Jeffrey L.; Soper, Linda M.; Rittenhouse, Robert C.

    2008-01-01

    One of the most important crystal structures adopted by metals is characterized by the "abcabc"...stacking of close-packed layers. This structure is commonly referred to in textbooks as the cubic close-packed (ccp) or face-centered cubic (fcc) structure, since the entire lattice can be generated by replication of a face-centered cubic unit cell…

  4. А heuristic algorithm for two-dimensional strip packing problem

    OpenAIRE

    Dayong, Cao; Kotov, V.M.

    2011-01-01

    In this paper, we construct an improved best-fit heuristic algorithm for two-dimensional rectangular strip packing problem (2D-RSPP), and compare it with some heuristic and metaheuristic algorithms from literatures. The experimental results show that BFBCC could produce satisfied packing layouts than these methods, especially for the large problem of 50 items or more, BFBCC could get better results in shorter time.

  5. Cylinder valve packing nut studies

    Energy Technology Data Exchange (ETDEWEB)

    Blue, S.C. [Martin Marietta Energy Systems, Inc., Paducah, KY (United States)

    1991-12-31

    The design, manufacture, and use of cylinder valve packing nuts have been studied to improve their resistance to failure from stress corrosion cracking. Stress frozen photoelastic models have been analyzed to measure the stress concentrations at observed points of failure. The load effects induced by assembly torque and thermal expansion of stem packing were observed by strain gaging nuts. The effects of finishing operations and heat treatment were studied by the strain gage hole boring and X-ray methods. Modifications of manufacturing and operation practices are reducing the frequency of stress corrosion failures.

  6. Multi-scale modeling and experimental study of twin inception and propagation in hexagonal close-packed materials using a crystal plasticity finite element approach; part II: Local behavior

    Science.gov (United States)

    Abdolvand, Hamidreza; Daymond, Mark R.

    2013-03-01

    In-situ tensile tests are performed on Zircaloy-2 samples with various grain sizes to study twin inception and propagation. Orientation maps of some areas at the surface are measured before and after deformation, using the Electron BackScattered Diffraction (EBSD) technique. Strain fields of the same areas are determined using the digital image correlation technique and are compared with results from Crystal Plasticity Finite Element (CPFE) simulations. Different assumptions are made within the CPFE code to simulate twin propagation. It is observed that the predictions of different models does not really change from one model to another when statistical information on the twins is compared, yet local predictions for each grain, i.e. twin direction, twin variant selection, and twin inception site, do change. Also, it is shown that the twin Schmid factor can vary drastically within grains and that for those grains with a low tendency for twinning this variation may make them susceptible to twinning.

  7. A Controlled New Process of Pack Aluminization

    Institute of Scientific and Technical Information of China (English)

    HUANG Zhi-rong; MA Liu-bao; LI Pei-ning; XU Hong

    2004-01-01

    Aluminum diffusion coatings are often prepared by a pack aluminization technique, which is a specific variety of chemical vapor deposition (CVD) method. The coating process takes place in a bed containing a mixed powder that serves as a source of the coatings forming element. The phase composition of the diffusion layer obtained depends on the activity of the Al during the pack aluminization processing. In this work, the proportion of Al to special additive powder in the pack and the treatment temperature are adjusted to achieve the desired surface composition of aluminized layer. The aluminized 20 plain carbon steel and HK40 austenitic steel were investigated by optical microscopy (OM) , X-ray diffraction (XRD)and microsclerometer. The results showed that the desired FeAl, Fe3Al and NiAl were respectively formed on the 20 plain carbon steel and HK40 austenitic steel, and the aluminides FeAl3, Fe2Al5 or Ni2Al3, NiAl3 could be inhibited.

  8. A Controlled New Process of Pack Aluminization

    Institute of Scientific and Technical Information of China (English)

    HUANGZhi-rong; MALiu-bao; LIPei-ning; XUHong

    2004-01-01

    Aluminum diffusion coatings are often prepared by a pack aluminization technique, which is a specific variety of chemical vapor deposition (CVD) method. The coating process takes place in a bed containing a mixed powder that serves as a source of the coatings forming element. The phase composition of the diffusion layer obtained depends on the activity of the Al during the pack aluminization processing. In this work, the proportion of Al to special additive powder in the pack and the treatment temperature are adjusted to achieve the desired surface composition of aluminized layer. The aluminized 20 plain carbon steel and HK40 austenitic steel were investigated by optical microscopy (OM) , X-ray diffraction (XRD) and microsclerometer. The results showed that the desired FeAl, Fe3Al and NiAl were respectively formed on the 20 plain carbon steel and HK40 austenitic steel, and the aluminides FeAl3, Fe2Al5 or Ni2Al3, NiAl3 could be inhibited.

  9. Crystallizing hard-sphere glasses by doping with active particles.

    Science.gov (United States)

    Ni, Ran; Cohen Stuart, Martien A; Dijkstra, Marjolein; Bolhuis, Peter G

    2014-09-21

    Crystallization and vitrification are two different routes to form a solid. Normally these two processes suppress each other, with the glass transition preventing crystallization at high density (or low temperature). This is even true for systems of colloidal hard spheres, which are commonly used as building blocks for novel functional materials with potential applications, e.g. photonic crystals. By performing Brownian dynamics simulations of glassy systems consisting of mixtures of active and passive hard spheres, we show that the crystallization of such hard-sphere glasses can be dramatically promoted by doping the system with small amounts of active particles. Surprisingly, even hard-sphere glasses of packing fraction up to ϕ = 0.635 crystallize, which is around 0.5% below the random close packing at ϕ ≃ 0.64. Our results suggest a novel way of fabricating crystalline materials from (colloidal) glasses. This is particularly important for materials that get easily kinetically trapped in glassy states, and the crystal nucleation hardly occurs.

  10. The rheology of crystal-rich magmas (Kuno Award Lecture)

    Science.gov (United States)

    Huber, Christian; Aldin Faroughi, Salah; Degruyter, Wim

    2016-04-01

    The rheology of magmas controls not only eruption dynamics but also the rate of transport of magmas through the crust and to a large extent the rate of magma differentiation and degassing. Magma bodies stalled in the upper crust are known to spend most of their lifespan above the solidus at a high crystal content (Cooper and Kent, 2014; Huber et al., 2009), where the probability of melt extraction (crystal fractionation) is the greatest (Dufek and Bachmann, 2010). In this study, we explore a new theoretical framework to study the viscosity of crystal bearing magmas. Since the seminal work of A. Einstein and W. Sutherland in the early 20th century, it has been shown theoretically and tested experimentally that a simple self-similar behavior exist between the relative viscosity of dilute (low crystal content) suspensions and the particle volume fraction. The self-similar nature of that relationship is quickly lost as we consider crystal fractions beyond a few volume percent. We propose that the relative viscosity of crystal-bearing magmas can be fully described by two state variables, the intrinsic viscosity and the crowding factor (a measure of the packing threshold in the suspension). These two state variables can be measured experimentally under different conditions, which allows us to develop closure relationships in terms of the applied shear stress and the crystal shape and size distributions. We build these closure equations from the extensive literature on the rheology of synthetic suspensions, where the nature of the particle shape and size distributions is better constrained and apply the newly developed model to published experiments on crystal-bearing magmas. We find that we recover a self-similar behavior (unique rheology curve) up to the packing threshold and show that the commonly reported break in slope between the relative viscosity and crystal volume fraction around the expected packing threshold is most likely caused by a sudden change in the state

  11. Pack cementation coatings for alloys

    Energy Technology Data Exchange (ETDEWEB)

    He, Yi-Rong; Zheng, Minhui; Rapp, R.A. [Ohio State Univ., Columbus, OH (United States)

    1996-08-01

    The halide-activated pack cementation process was modified to produce a Ge-doped silicide diffusion coating on a Cr-Cr{sub 2}Nb alloy in a single processing step. The morphology and composition of the coating depended both on the composition of the pack and on the composition and microstructure of the substrate. Higher Ge content in the pack suppressed the formation of CrSi{sub 2} and reduced the growth kinetics of the coating. Ge was not homogeneously distributed in the coatings. In cyclic and isothermal oxidation in air at 700 and 1050{degrees}C, the Ge-doped silicide coating protected the Cr-Nb alloys from significant oxidation by the formation of a Ge-doped silica film. The codeposition and diffusion of aluminum and chromium into low alloy steel have been achieved using elemental Al and Cr powders and a two-step pack cementation process. Sequential process treatments at 925{degrees}C and 1150{degrees}C yield dense and uniform ferrite coatings, whose compositions are close to either Fe{sub 3}Al or else FeAl plus a lower Cr content, when processed under different conditions. The higher content of Al in the coatings was predicted by thermodynamic calculations of equilibrium in the gas phase. The effect of the particle size of the metal powders on the surface composition of the coating has been studied for various combinations of Al and Cr powders.

  12. Wire and Packing Tape Sandwiches

    Science.gov (United States)

    Rabinowitz, Sandy

    2009-01-01

    In this article, the author describes how students can combine craft wire with clear packing tape to create a two-dimensional design that can be bent and twisted to create a three-dimensional form. Students sandwich wire designs between two layers of tape. (Contains 1 online resource.)

  13. Jammed lattice sphere packings

    OpenAIRE

    Kallus, Yoav; Marcotte, Étienne; Torquato, Salvatore

    2013-01-01

    We generate and study an ensemble of isostatic jammed hard-sphere lattices. These lattices are obtained by compression of a periodic system with an adaptive unit cell containing a single sphere until the point of mechanical stability. We present detailed numerical data about the densities, pair correlations, force distributions, and structure factors of such lattices. We show that this model retains many of the crucial structural features of the classical hard-sphere model and propose it as a...

  14. Coking technology using packed coal mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Kuznichenko, V.M.; Shteinberg, Eh.A.; Tolstoi, A.P. (Khar' kovskii Nauchno-Issledovatel' skii Uglekhimicheskii Institut, Kharkov (Ukrainian SSR))

    1991-08-01

    Discusses coking of packed coal charges in the FRG, USSR, France, India, Poland and Czechoslovakia. The following aspects are evaluated: types of weakly caking coals that are used as components of packed mixtures, energy consumption of packing, effects of coal mixture packing on coke oven design, number of coke ovens in a battery, heating temperature, coking time, coke properties, investment and operating cost. Statistical data that characterize the Saarberg packing process used in the FRG are analyzed. Packing coal mixtures for coking improves coke quality and reduces environmental pollution. 4 refs.

  15. The Maximum Resource Bin Packing Problem

    DEFF Research Database (Denmark)

    Boyar, J.; Epstein, L.; Favrholdt, L.M.

    2006-01-01

    Usually, for bin packing problems, we try to minimize the number of bins used or in the case of the dual bin packing problem, maximize the number or total size of accepted items. This paper presents results for the opposite problems, where we would like to maximize the number of bins used...... algorithms, First-Fit-Increasing and First-Fit-Decreasing for the maximum resource variant of classical bin packing. For the on-line variant, we define maximum resource variants of classical and dual bin packing. For dual bin packing, no on-line algorithm is competitive. For classical bin packing, we find...

  16. Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

    Science.gov (United States)

    Hylton, Rebecca K; Tizzard, Graham J; Threlfall, Terence L; Ellis, Amy L; Coles, Simon J; Seaton, Colin C; Schulze, Eric; Lorenz, Heike; Seidel-Morgenstern, Andreas; Stein, Matthias; Price, Sarah L

    2015-09-02

    Mandelic acids are prototypic chiral molecules where the sensitivity of crystallized forms (enantiopure/racemic compound/polymorphs) to both conditions and substituents provides a new insight into the factors that may allow chiral separation by crystallization. The determination of a significant number of single crystal structures allows the analysis of 13 enantiopure and 30 racemic crystal structures of 21 (F/Cl/Br/CH3/CH3O) substituted mandelic acid derivatives. There are some common phenyl packing motifs between some groups of racemic and enantiopure structures, although they show very different hydrogen-bonding motifs. The computed crystal energy landscape of 3-chloromandelic acid, which has at least two enantiopure and three racemic crystal polymorphs, reveals that there are many more possible structures, some of which are predicted to be thermodynamically more favorable as well as slightly denser than the known forms. Simulations of mandelic acid dimers in isolation, water, and toluene do not differentiate between racemic and enantiopure dimers and also suggest that the phenyl ring interactions play a major role in the crystallization mechanism. The observed crystallization behavior of mandelic acids does not correspond to any simple "crystal engineering rules" as there is a range of thermodynamically feasible structures with no distinction between the enantiopure and racemic forms. Nucleation and crystallization appear to be determined by the kinetics of crystal growth with a statistical bias, but the diversity of the mandelic acid crystallization behavior demonstrates that the factors that influence the kinetics of crystal nucleation and growth are not yet adequately understood.

  17. Automating the packing heuristic design process with genetic programming.

    Science.gov (United States)

    Burke, Edmund K; Hyde, Matthew R; Kendall, Graham; Woodward, John

    2012-01-01

    The literature shows that one-, two-, and three-dimensional bin packing and knapsack packing are difficult problems in operational research. Many techniques, including exact, heuristic, and metaheuristic approaches, have been investigated to solve these problems and it is often not clear which method to use when presented with a new instance. This paper presents an approach which is motivated by the goal of building computer systems which can design heuristic methods. The overall aim is to explore the possibilities for automating the heuristic design process. We present a genetic programming system to automatically generate a good quality heuristic for each instance. It is not necessary to change the methodology depending on the problem type (one-, two-, or three-dimensional knapsack and bin packing problems), and it therefore has a level of generality unmatched by other systems in the literature. We carry out an extensive suite of experiments and compare with the best human designed heuristics in the literature. Note that our heuristic design methodology uses the same parameters for all the experiments. The contribution of this paper is to present a more general packing methodology than those currently available, and to show that, by using this methodology, it is possible for a computer system to design heuristics which are competitive with the human designed heuristics from the literature. This represents the first packing algorithm in the literature able to claim human competitive results in such a wide variety of packing domains.

  18. Jammed lattice sphere packings.

    Science.gov (United States)

    Kallus, Yoav; Marcotte, Étienne; Torquato, Salvatore

    2013-12-01

    We generate and study an ensemble of isostatic jammed hard-sphere lattices. These lattices are obtained by compression of a periodic system with an adaptive unit cell containing a single sphere until the point of mechanical stability. We present detailed numerical data about the densities, pair correlations, force distributions, and structure factors of such lattices. We show that this model retains many of the crucial structural features of the classical hard-sphere model and propose it as a model for the jamming and glass transitions that enables exploration of much higher dimensions than are usually accessible.

  19. Jammed lattice sphere packings

    Science.gov (United States)

    Kallus, Yoav; Marcotte, Étienne; Torquato, Salvatore

    2013-12-01

    We generate and study an ensemble of isostatic jammed hard-sphere lattices. These lattices are obtained by compression of a periodic system with an adaptive unit cell containing a single sphere until the point of mechanical stability. We present detailed numerical data about the densities, pair correlations, force distributions, and structure factors of such lattices. We show that this model retains many of the crucial structural features of the classical hard-sphere model and propose it as a model for the jamming and glass transitions that enables exploration of much higher dimensions than are usually accessible.

  20. Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Liu, H.; Tse, J. S., E-mail: john.tse@usask.ca [Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5B2 (Canada); Hu, M. Y.; Bi, W.; Zhao, J.; Alp, E. E. [Advanced Photon Source, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439 (United States); Pasternak, M. [School of Physics and Astronomy, Tel Aviv University, Ramat Aviv (Israel); Taylor, R. D.; Lashley, J. C. [Los Alamos National Laboratory, PO Box 1663 Bikini Atoll Road, Los Alamos, New Mexico 87545 (United States)

    2015-10-28

    The pressure-induced amorphization and subsequent recrystallization of SnI{sub 4} have been investigated using first principles molecular dynamics calculations together with high-pressure {sup 119}Sn nuclear resonant inelastic x-ray scattering measurements. Above ∼8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ∼64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI{sub 4} under ambient conditions. Although high pressure structures of SnI{sub 4} were thought to be determined by random packing of equal-sized spheres, we detected electron charge transfer in each phase. This charge transfer results in a crystal structure packing determined by larger than expected iodine atoms.

  1. The benefits of hypopharyngeal packing in nasal surgery: a pilot study.

    LENUS (Irish Health Repository)

    Fennessy, B G

    2012-02-01

    BACKGROUND: Hypopharyngeal packs are used in nasal surgery to reduce the risk of aspiration and postoperative nausea and vomiting. Side effects associated with their use range from throat pain to retained packs postoperatively. AIM: To evaluate, as a pilot study, postoperative nausea\\/vomiting and throat pain scores for patients undergoing nasal surgery in whom a wet or dry hypopharyngeal pack was placed compared with patients who received no packing. METHODS: A randomized, double-blind prospective trial in a general ENT unit. RESULTS: The study failed to show a statistically significant difference between the three groups in terms of their postoperative nausea\\/vomiting and throat pain scores at 2 and 6 h postoperatively. This is the first study in which dry packs have been compared with wet and absent packs. CONCLUSION: Based on our findings, the authors recommend against placing hypopharyngeal packs for the purpose of preventing postoperative nausea and vomiting.

  2. The mechanical behaviour of packed particulates

    Energy Technology Data Exchange (ETDEWEB)

    Dutton, R

    1998-01-01

    Within the Canadian Nuclear Fuel Waste Management program, the central concept is to package used fuel in containers that would be deposited in an underground vault in a plutonic rock formation. To provide internal mechanical support for the container, the reference design specifies it to be filled with a matrix of compacted particulate material (called 'packed particulate'), such as quartz sand granules. The focus of this report is on the mechanical properties of the packed-particulate material, based on information drawn from the extant literature. We first consider the packing density of particulate matrices to minimize the remnant porosity and maximize mechanical stability under conditions of external pressure. Practical methods, involving vibratory packing, are reviewed and recommendations made to select techniques to achieve optimum packing density. The behaviour of particulates under compressive loading has been of interest to the powder metallurgy industry (i.e., the manufacture of products from pressed/sintered metal and ceramic powders) since the early decades of this century. We review the evidence showing that in short timescales, stress induced compaction occurs by particle shuffling and rearrangement, elastic distortion, plastic yielding and microfracturing. Analytical expressions are available to describe these processes in a semiquantitative fashion. Time-dependent compaction, mainly via creep mechanisms, is more complex. Much of the theoretical and experimental information is confined to higher temperatures (> 500 degrees C), where deformation rates are more rapid. Thus, for the relatively low ambient temperatures of the waste container ({approx}100 degrees C), we require analytical techniques to extrapolate the collective particulate creep behaviour. This is largely accomplished by employing current theories of creep deformation, particularly in the form of Deformation Mechanism Maps, which allow estimation of creep rates over a wide

  3. Monotropic smectic A to double layer smectic C transition of biphenyl containing liquid crystal acetylene

    Institute of Scientific and Technical Information of China (English)

    Zhen Qiang Yu; Cai Zhen Zhu; Zhe Zhang; Jian Hong Liu; Jacky W.Y. Lam; Ben Zhong Tang

    2011-01-01

    5-[(4'-Heptoxy-4-biphenylyl)carbonyloxy]-l-pentyne (A-3, 7) was synthesized and the phase structures and transitions were investigated by differential scanning calorimetry (DSC), wide angle X-ray diffraction (WAXD), polarized light microscopy (PLM) and the molecular packing in the crystal and liquid crystalline phases were simulated by molecular dynamic simulation. The results showed that the sample formed thermodynamically metastable SmA and SmC2 phases before crystallized during cooling and the crystal phase directly transformed into isotropic phase during heating.

  4. Protein packing interactions and polymorphy of chorismate lyase from E. Coli

    Science.gov (United States)

    Gallagher, Travis

    2001-11-01

    The enzyme chorismate lyase from E. coli crystallizes into three well characterized polymorphs in identical conditions. The Wild-type enzyme tends to aggregate, even in the presence of a reducing agent, and yields monoclinic crystals that grow in intricate clusters. Protein aggregation was largely eliminated by mutating the protein's two cysteines to serines. The double mutant retains full enzymatic activity and grows singly in two new forms: triclinic and orthorhombic. The triclinic crystals diffract to 0.9 Å resolution. A single-cysteine mutant that crystallizes in the orthorhombic form was used to determine the structure, enabling examination of the packing interactions at 2.0 Å resolution or better in all three forms. A novel system for labeling contacts is proposed, and relations between packing patterns and crystal properties are discussed. Diffraction resolution is found to correlate with coordination number and with the root-mean-square deviation from mean extent of the contacts. Implications for contact energies are considered.

  5. Consideration of grain packing in granular iron treatability studies.

    Science.gov (United States)

    Firdous, R; Devlin, J F

    2014-08-01

    Commercial granular iron (GI) is light steel that is used in Permeable Reactive Barriers (PRBs). Investigations into the reactivity of GI have focused on its chemical nature and relatively little direct work has been done to account for the effects of grain shape and packing. Both of these factors are expected to influence available grain surface area, which is known to correlate to reactivity. Commercial granular iron grains are platy and therefore pack in preferential orientations that could affect solution access to the surface. Three packing variations were investigated using Connelly Iron and trichloroethylene (TCE). Experimental kinetic data showed reaction rates 2-4 times higher when grains were packed with long axes preferentially parallel to flow (VP) compared to packings with long axes preferentially perpendicular to flow (HP) or randomly arranged (RP). The variations were found to be explainable by variations in reactive sorption capacities, i.e., sorption to sites where chemical transformations took place. The possibility that the different reactive sorption capacities were related to physical pore-scale differences was assessed by conducting an image analysis of the pore structure of sectioned columns. The analyses suggested that pore-scale factors - in particular the grain surface availability, reflected in the sorption capacity terms of the kinetic model used - could only account for a fraction of the observed reactivity differences between packing types. It is concluded that packing does affect observable reaction rates but that micro-scale features on the grain surfaces, rather than the pore scale characteristics, account for most of the apparent reactivity differences. This result suggests that treatability tests should consider the packing of columns carefully if they are to mimic field performance of PRBs to the greatest extent possible.

  6. Consideration of grain packing in granular iron treatability studies

    Science.gov (United States)

    Firdous, R.; Devlin, J. F.

    2014-08-01

    Commercial granular iron (GI) is light steel that is used in Permeable Reactive Barriers (PRBs). Investigations into the reactivity of GI have focused on its chemical nature and relatively little direct work has been done to account for the effects of grain shape and packing. Both of these factors are expected to influence available grain surface area, which is known to correlate to reactivity. Commercial granular iron grains are platy and therefore pack in preferential orientations that could affect solution access to the surface. Three packing variations were investigated using Connelly Iron and trichloroethylene (TCE). Experimental kinetic data showed reaction rates 2-4 times higher when grains were packed with long axes preferentially parallel to flow (VP) compared to packings with long axes preferentially perpendicular to flow (HP) or randomly arranged (RP). The variations were found to be explainable by variations in reactive sorption capacities, i.e., sorption to sites where chemical transformations took place. The possibility that the different reactive sorption capacities were related to physical pore-scale differences was assessed by conducting an image analysis of the pore structure of sectioned columns. The analyses suggested that pore-scale factors - in particular the grain surface availability, reflected in the sorption capacity terms of the kinetic model used - could only account for a fraction of the observed reactivity differences between packing types. It is concluded that packing does affect observable reaction rates but that micro-scale features on the grain surfaces, rather than the pore scale characteristics, account for most of the apparent reactivity differences. This result suggests that treatability tests should consider the packing of columns carefully if they are to mimic field performance of PRBs to the greatest extent possible.

  7. Packing in endoscopic sinus surgery: is it really required?

    Science.gov (United States)

    Eliashar, Ron; Gross, Menachem; Wohlgelernter, Jay; Sichel, Jean-Yves

    2006-02-01

    The aim of this study was to evaluate the routine use of packing or local hemostatic agents in endoscopic sinus surgery (ESS). Packing and/or hemostatic agents were used only when necessary in 100 consecutive adult ESS patients in a tertiary academic hospital. Necessity for packing the nose after excessive bleeding was analyzed in relation to demographic characteristics, medical history, previous surgeries, current surgical procedure, type of anesthesia, and amount of intraoperative bleeding. Three patients who required packing because of other reasons (such as bolstering of mucosa) were excluded from the study. The remaining 97 patients included 61 males and 36 females between the ages of 16 to 86 (mean 44). Forty-nine patients underwent only ESS, 40 ESSs associated with nasal polypectomy, and 8 underwent other endoscopic procedures. Fifty-four underwent the operation under general anesthesia and 43 under local anesthesia. Intraoperative blood loss was less than 30 mL in 82 patients (85%), 30 to 50 mL in 11 (11%), and more than 50 mL in 4 (4%). In 89 patients (92%), packing or a hemostatic agent was not used. No patient had bleeding complications postoperatively. A comparison between patients who required packing to those who did not showed that the only statistically significant associations related to general anesthesia (P = 0.0082) and to the amount of intraoperative bleeding (P postoperative complications, and cost of surgery.

  8. Comparing Online Algorithms for Bin Packing Problems

    DEFF Research Database (Denmark)

    Epstein, Leah; Favrholdt, Lene Monrad; Kohrt, Jens Svalgaard

    2012-01-01

    -order ratio to online algorithms for several common variants of the bin packing problem. We mainly consider pairs of algorithms that are not distinguished by the competitive ratio and show that the relative worst-order ratio prefers the intuitively better algorithm of each pair.......The relative worst-order ratio is a measure of the quality of online algorithms. In contrast to the competitive ratio, this measure compares two online algorithms directly instead of using an intermediate comparison with an optimal offline algorithm. In this paper, we apply the relative worst...

  9. Comparing Online Algorithms for Bin Packing Problems

    DEFF Research Database (Denmark)

    Epstein, Leah; Favrholdt, Lene Monrad; Kohrt, Jens Svalgaard

    2012-01-01

    The relative worst-order ratio is a measure of the quality of online algorithms. In contrast to the competitive ratio, this measure compares two online algorithms directly instead of using an intermediate comparison with an optimal offline algorithm. In this paper, we apply the relative worst-ord......-order ratio to online algorithms for several common variants of the bin packing problem. We mainly consider pairs of algorithms that are not distinguished by the competitive ratio and show that the relative worst-order ratio prefers the intuitively better algorithm of each pair....

  10. Radiative transfer in closely packed realistic regoliths

    Directory of Open Access Journals (Sweden)

    S. Vahidinia

    2011-09-01

    Full Text Available We have developed a regolith radiative transfer model (RRT based on a first-principles approach to regolith modeling that is essential for near-to-far infrared observations of grainy surfaces, and is readily configured to answer fundamental questions about popular models with which all remote observations of all airless solar system bodies with granular surfaces are currently interpreted. Our model accounts for wavelength-size regolith particles which are closely packed and can be heterogeneous in composition and arbitrarily shaped. Here we present preliminary results showing the role of porosity on layer reflectivity.

  11. Structural considerations on acridine/acridinium derivatives: Synthesis, crystal structure, Hirshfeld surface analysis and computational studies

    Science.gov (United States)

    Wera, Michał; Storoniak, Piotr; Serdiuk, Illia E.; Zadykowicz, Beata

    2016-02-01

    This article describes a detailed study of the molecular packing and intermolecular interactions in crystals of four derivatives of acridine, i.e. 9-methyl-, 9-ethyl, 9-bromomethyl- and 9-piperidineacridine (1, 2, 3 and 4, respectively) and three 10-methylacridinium salts containing the trifluoromethanesulphonate anion and 9-vinyl-, 9-bromomethyl, and 9-phenyl-10-methylacridinium cations (5, 6 and 7, respectively). The crystal structures of all of the compounds are stabilized by long-range electrostatic interactions, as well as by a network of short-range C-HṡṡṡO (in hydrates and salts 3 and 5-7, respectively), C-Hṡṡṡπ, π-π, C-Fṡṡṡπ and S-Oṡṡṡπ (in salts 5-7) interactions. Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, graphically exhibiting the differences in spatial arrangements of the acridine/acridinium derivatives under scrutiny here. Additionally, computational methods have been used to compare the intermolecular interactions in the crystal structures of the investigated compounds. Computations have confirmed the great contribution of dispersive interactions for crystal lattice stability in the case of 9-substituted acridine and electrostatic interactions for the crystal lattice stability in the case of 9-substituted 10-methylacridinium trifluoromethanesulphonates. The value of crystal lattice energy and the electrostatic contribution in the crystal lattice energy of monohydrated acridine derivatives have confirmed that these compounds have behave as acridinium derivatives.

  12. Fast Searching in Packed Strings

    DEFF Research Database (Denmark)

    Bille, Philip

    2009-01-01

    Given strings P and Q the (exact) string matching problem is to find all positions of substrings in Q matching P. The classical Knuth-Morris-Pratt algorithm [SIAM J. Comput., 1977] solves the string matching problem in linear time which is optimal if we can only read one character at the time....... However, most strings are stored in a computer in a packed representation with several characters in a single word, giving us the opportunity to read multiple characters simultaneously. In this paper we study the worst-case complexity of string matching on strings given in packed representation. Let m...... algorithm using time O(n/log(sigma) n + m + occ) Here occ is the number of occurrences of P in Q. For m = o(n) this improves the O(n) bound...

  13. Characteristics of fluidized-packed beds

    Science.gov (United States)

    Gabor, J. D.; Mecham, W. J.

    1968-01-01

    Study of fluidized-packed bed includes investigation of heat transfer, solids-gas mixing, and elutriation characteristics. A fluidized-packed bed is a system involving the fluidization of small particles in the voids of a packed bed of larger nonfluidized particles.

  14. Packing Superballs from Codes and Algebraic Curves

    Institute of Scientific and Technical Information of China (English)

    Li LIU; Chao Ping XING

    2008-01-01

    In the present paper, we make use of codes with good parameters and algebraic curves over finite fields with many rational points to construct dense packings of superballs. It turns out that our packing density is quite reasonable. In particular, we improve some values for the best-known lower bounds on packing density.

  15. Complications of balloon packing in epistaxis

    NARCIS (Netherlands)

    Vermeeren, Lenka; Derks, Wynia; Fokkens, Wytske; Menger, Dirk Jan

    2015-01-01

    Although balloon packing appears to be efficient to control epistaxis, severe local complications can occur. We describe four patients with local lesions after balloon packing. Prolonged balloon packing can cause damage to nasal mucosa, septum and alar skin (nasal mucosa, the cartilaginous skeleton

  16. 7 CFR 51.1527 - Standard pack.

    Science.gov (United States)

    2010-01-01

    ... package. The number of plums or prunes in California peach boxes or lug boxes shall not vary more than 4... Standards for Grades of Fresh Plums and Prunes Standard Pack § 51.1527 Standard pack. (a) Packing. (1) All... plums or prunes in the top layer of any package shall be reasonably representative in quality and...

  17. Random packing of colloids and granular matter

    NARCIS (Netherlands)

    Wouterse, A.

    2008-01-01

    This thesis deals with the random packing of colloids and granular matter. A random packing is a stable disordered collection of touching particles, without long-range positional and orientational order. Experimental random packings of particles with the same shape but made of different materials sh

  18. Packing defects into ordered structures

    DEFF Research Database (Denmark)

    Bechstein, R.; Kristoffersen, Henrik Høgh; Vilhelmsen, L.B.

    2012-01-01

    We have studied vicinal TiO2(110) surfaces by high-resolution scanning tunneling microscopy and density functional theory calculations. On TiO2 surfaces characterized by a high density of ⟨11̅ 1⟩ steps, scanning tunneling microscopy reveals a high density of oxygen-deficient strandlike adstructur...... because building material is available at step sites. The strands on TiO2(110) represent point defects that are densely packed into ordered adstructures....

  19. The crystal structure of a ternary complex of betaine aldehyde dehydrogenase from Pseudomonas aeruginosa Provides new insight into the reaction mechanism and shows a novel binding mode of the 2'-phosphate of NADP+ and a novel cation binding site.

    Science.gov (United States)

    González-Segura, Lilian; Rudiño-Piñera, Enrique; Muñoz-Clares, Rosario A; Horjales, Eduardo

    2009-01-16

    In the human pathogen Pseudomonas aeruginosa, the NAD(P)(+)-dependent betaine aldehyde dehydrogenase (PaBADH) may play the dual role of assimilating carbon and nitrogen from choline or choline precursors--abundant at infection sites--and producing glycine betaine and NADPH, potentially protective against the high-osmolarity and oxidative stresses prevalent in the infected tissues. Disruption of the PaBADH gene negatively affects the growth of bacteria, suggesting that this enzyme could be a target for antibiotic design. PaBADH is one of the few ALDHs that efficiently use NADP(+) and one of the even fewer that require K(+) ions for stability. Crystals of PaBADH were obtained under aerobic conditions in the presence of 2-mercaptoethanol, glycerol, NADP(+) and K(+) ions. The three-dimensional structure was determined at 2.1-A resolution. The catalytic cysteine (C286, corresponding to C302 of ALDH2) is oxidized to sulfenic acid or forms a mixed disulfide with 2-mercaptoethanol. The glutamyl residue involved in the deacylation step (E252, corresponding to E268 of ALDH2) is in two conformations, suggesting a proton relay system formed by two well-conserved residues (E464 and K162, corresponding to E476 and K178, respectively, of ALDH2) that connects E252 with the bulk water. In some active sites, a bound glycerol molecule mimics the thiohemiacetal intermediate; its hydroxyl oxygen is hydrogen bonded to the nitrogen of the amide groups of the side chain of the conserved N153 (N169 of ALDH2) and those of the main chain of C286, which form the "oxyanion hole." The nicotinamide moiety of the nucleotide is not observed in the crystal, and the adenine moiety binds in the usual way. A salt bridge between E179 (E195 of ALDH2) and R40 (E53 of ALDH2) moves the carboxylate group of the former away from the 2'-phosphate of the NADP(+), thus avoiding steric clashes and/or electrostatic repulsion between the two groups. Finally, the crystal shows two K(+) binding sites per subunit

  20. Anomalous enhanced emission from PbS quantum dots on a photonic-crystal microcavity

    Energy Technology Data Exchange (ETDEWEB)

    Luk, Ting Shan; Xiong, Shisheng; Chow, Weng W.; Miao, Xiaoyu; Subramania, Ganesh; Resnick, Paul J.; Fischer, Arthur J.; Brinker, Jeffrey C.

    2011-05-09

    We report up to 75 times enhancement in emission from lithographically produced photonic crystals with postprocessing close-packed colloidal quantum-dot incorporation. In our analysis, we use the emission from a close-packed free-standing film as a reference. After discounting the angular redistribution effect, our analysis shows that the observed enhancement is larger than the combined effects of Purcell enhancement and dielectric enhancement with the microscopic local field. The additional enhancement mechanisms, which are consistent with all our observations, are thought to be spectral diffusion mediated by phonons and local polarization fluctuations that allow off-resonant excitons to emit at the cavity wavelengths.

  1. Towards optimal packed string matching

    DEFF Research Database (Denmark)

    Ben-Kiki, Oren; Bille, Philip; Breslauer, Dany

    2014-01-01

    In the packed string matching problem, it is assumed that each machine word can accommodate up to α characters, thus an n-character string occupies n/α memory words.(a) We extend the Crochemore–Perrin constant-space O(n)-time string-matching algorithm to run in optimal O(n/α) time and even in real......-time, achieving a factor α speedup over traditional algorithms that examine each character individually. Our macro-level algorithm only uses the standard AC0 instructions of the word-RAM model (i.e. no integer multiplication) plus two specialized micro-level AC0 word-size packed-string instructions. The main word...... matching work.(b) We also consider the complexity of the packed string matching problem in the classical word-RAM model in the absence of the specialized micro-level instructions wssm and wslm. We propose micro-level algorithms for the theoretically efficient emulation using parallel algorithms techniques...

  2. Diffusion in Jammed Particle Packs.

    Science.gov (United States)

    Bolintineanu, Dan S; Grest, Gary S; Lechman, Jeremy B; Silbert, Leonardo E

    2015-08-21

    Using random walk simulations we explore diffusive transport through monodisperse sphere packings over a range of packing fractions ϕ in the vicinity of the jamming transition at ϕ(c). Various diffusion properties are computed over several orders of magnitude in both time and packing pressure. Two well-separated regimes of normal "Fickian" diffusion, where the mean squared displacement is linear in time, are observed. The first corresponds to diffusion inside individual spheres, while the latter is the long-time bulk diffusion. The intermediate anomalous diffusion regime and the long-time value of the diffusion coefficient are both shown to be controlled by particle contacts, which in turn depend on proximity to ϕ(c). The time required to recover normal diffusion t* scales as (ϕ-ϕ(c))(-0.5) and the long-time diffusivity D(∞)∼(ϕ-ϕ(c))0.5, or D(∞)∼1/t*. It is shown that the distribution of mean first passage times associated with the escape of random walkers between neighboring particles controls both t* and D(∞) in the limit ϕ→ϕ(c).

  3. A unified picture of the crystal structures of metals

    Science.gov (United States)

    Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

    1995-04-01

    THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

  4. Ionic Strength, Surface Charge, and Packing Density Effects on the Properties of Peptide Self-Assembled Monolayers.

    Science.gov (United States)

    Leo, Norman; Liu, Juan; Archbold, Ian; Tang, Yongan; Zeng, Xiangqun

    2017-02-28

    The various environmental parameters of packing density, ionic strength, and solution charge were examined for their effects on the properties of the immobilized peptide mimotope CH19 (CGSGSGSQLGPYELWELSH) that binds with the therapeutic antibody Trastuzumab (Herceptin) on a gold substrate. The immobilization of CH19 onto gold was examined with a quartz crystal microbalance (QCM). The QCM data showed the presence of intermolecular interactions resulting in the increase of viscoelastic properties of the peptide self-assembled monolayer (SAM). The CH19 SAM was diluted with CS7 (CGSGSGS) to decrease the packing density as CH19/CS7. The packing density and ionic strength parameters were evaluated by atomic force microscopy (AFM), ellipsometry, and QCM. AFM and ellipsometry showed a distinct conformational difference between CH19 and CH19/CS7, indicating a relationship between packing density and conformational state of the immobilized peptide. The CH19 SAM thickness was 40 Å with a rough topology, while the CH19/CS7 SAM thickness was 20 Å with a smooth topology. The affinity studies showed that the affinity of CH19 and CH19/CS7 to Trastuzumab were both on the order of 10(7) M(-1) in undiluted PBS buffer, while the dilution of the buffer by 1000× increased both SAMs affinities to Trastuzumab to the order of 10(15) M(-2) and changed the binding behavior from noncooperative to cooperative binding. This indicated that ionic strength had a more pronounced effect on binding properties of the CH19 SAM than packing density. Electrochemical impedance spectroscopy (EIS) was conducted on the CH19/CS7 SAM, which showed an increase in impedance after each EIS measurement cycle. Cyclic voltammetry on the CH19/CS7 SAM decreased impedance to near initial values. The impact of the packing density, buffer ionic strength, and local charge perturbation of the peptide SAM properties was interpreted based on the titratable sites in CH19 that could participate in the proton transfer and

  5. SAR imagery of the Grand Banks (Newfoundland) pack ice pack and its relationship to surface features

    Science.gov (United States)

    Argus, S. D.; Carsey, F. D.

    1988-01-01

    Synthetic Aperture Radar (SAR) data and aerial photographs were obtained over pack ice off the East Coast of Canada in March 1987 as part of the Labrador Ice Margin Experiment (LIMEX) pilot project. Examination of this data shows that although the pack ice off the Canadian East Coast appears essentially homogeneous to visible light imagery, two clearly defined zones of ice are apparent on C-band SAR imagery. To identify factors that create the zones seen on the radar image, aerial photographs were compared to the SAR imagery. Floe size data from the aerial photographs was compared to digital number values taken from SAR imagery of the same ice. The SAR data of the inner zone acquired three days apart over the melt period was also examined. The studies indicate that the radar response is governed by floe size and meltwater distribution.

  6. Optical anisotropy in packed isotropic spherical particles: indication of nanometer scale anisotropy in packing structure.

    Science.gov (United States)

    Yamaguchi, Kohei; Inasawa, Susumu; Yamaguchi, Yukio

    2013-02-28

    We investigated the origin of birefringence in colloidal films of spherical silica particles. Although each particle is optically isotropic in shape, colloidal films formed by drop drying demonstrated birefringence. While periodic particle structures were observed in silica colloidal films, no regular pattern was found in blended films of silica and latex particles. However, since both films showed birefringence, regular film structure patterns were not required to exhibit birefringence. Instead, we propose that nanometer-scale film structure anisotropy causes birefringence. Due to capillary flow from the center to the edge of a cast suspension, particles are more tightly packed in the radial direction. Directional packing results in nanometer-scale anisotropy. The difference in the interparticle distance between radial and circumferential axes was estimated to be 10 nm at most. Nanometer-scale anisotropy in colloidal films and the subsequent optical properties are discussed.

  7. Adhesive loose packings of small dry particles

    Science.gov (United States)

    Liu, Wenwei; Li, Shuiqing; Baule, Adrian; Makse, Hernán A.

    We explore adhesive loose packings of dry small spherical particles of micrometer size using 3D discrete-element simulations with adhesive contact mechanics. A dimensionless adhesion parameter ($Ad$) successfully combines the effects of particle velocities, sizes and the work of adhesion, identifying a universal regime of adhesive packings for $Ad>1$. The structural properties of the packings in this regime are well described by an ensemble approach based on a coarse-grained volume function that includes correlations between bulk and contact spheres. Our theoretical and numerical results predict: (i) An equation of state for adhesive loose packings that appears as a continuation from the frictionless random close packing (RCP) point in the jamming phase diagram; (ii) The existence of a maximal loose packing point at the coordination number $Z=2$ and packing fraction $\\phi=1/2^{3}$. Our results highlight that adhesion leads to a universal packing regime at packing fractions much smaller than the random loose packing, which can be described within a statistical mechanical framework. We present a general phase diagram of jammed matter comprising frictionless, frictional, adhesive as well as non-spherical particles, providing a classification of packings in terms of their continuation from the spherical frictionless RCP.

  8. Packing induced bistable phenomenon in granular flow:analysis from complex network perspective

    Institute of Scientific and Technical Information of China (English)

    胡茂彬; 刘启一; 孙王平; 姜锐; 吴清松

    2014-01-01

    The effects of packing configurations on the phase transition of straight granular chute flow with two bottlenecks are studied. The granular flow shows a dilute-to-dense flow transition when the channel width is varied, accompanied with a peculiar bistable phenomenon. The bistable phenomenon is induced by the initial packing config-uration of particles. When the packing is dense, the initial flux is small and will induce a dense flow. When the packing is loose, the initial flux is large and will induce a di-lute flow. The fabric network of granular packing is analyzed from a complex network perspective. The degree distribution shows quantitatively different characteristics for the configurations. A two-dimensional (2D) packing clustering coefficient is defined to better quantify the fabric network.

  9. Protein packing defects "heat up" interfacial water.

    Science.gov (United States)

    Sierra, María Belén; Accordino, Sebastián R; Rodriguez-Fris, J Ariel; Morini, Marcela A; Appignanesi, Gustavo A; Fernández Stigliano, Ariel

    2013-06-01

    Ligands must displace water molecules from their corresponding protein surface binding site during association. Thus, protein binding sites are expected to be surrounded by non-tightly-bound, easily removable water molecules. In turn, the existence of packing defects at protein binding sites has been also established. At such structural motifs, named dehydrons, the protein backbone is exposed to the solvent since the intramolecular interactions are incompletely wrapped by non-polar groups. Hence, dehydrons are sticky since they depend on additional intermolecular wrapping in order to properly protect the structure from water attack. Thus, a picture of protein binding is emerging wherein binding sites should be both dehydrons rich and surrounded by easily removable water. In this work we shall indeed confirm such a link between structure and dynamics by showing the existence of a firm correlation between the degree of underwrapping of the protein chain and the mobility of the corresponding hydration water molecules. In other words, we shall show that protein packing defects promote their local dehydration, thus producing a region of "hot" interfacial water which might be easily removed by a ligand upon association.

  10. Generation of Random Particle Packings for Discrete Element Models

    Science.gov (United States)

    Abe, S.; Weatherley, D.; Ayton, T.

    2012-04-01

    An important step in the setup process of Discrete Element Model (DEM) simulations is the generation of a suitable particle packing. There are quite a number of properties such a granular material specimen should ideally have, such as high coordination number, isotropy, the ability to fill arbitrary bounding volumes and the absence of locked-in stresses. An algorithm which is able to produce specimens fulfilling these requirements is the insertion based sphere packing algorithm originally proposed by Place and Mora, 2001 [2] and extended in this work. The algorithm works in two stages. First a number of "seed" spheres are inserted into the bounding volume. In the second stage the gaps between the "seed" spheres are filled by inserting new spheres in a way so they have D+1 (i.e. 3 in 2D, 4 in 3D) touching contacts with either other spheres or the boundaries of the enclosing volume. Here we present an implementation of the algorithm and a systematic statistical analysis of the generated sphere packings. The analysis of the particle radius distribution shows that they follow a power-law with an exponent ≈ D (i.e. ≈3 for a 3D packing and ≈2 for 2D). Although the algorithm intrinsically guarantees coordination numbers of at least 4 in 3D and 3 in 2D, the coordination numbers realized in the generated packings can be significantly higher, reaching beyond 50 if the range of particle radii is sufficiently large. Even for relatively small ranges of particle sizes (e.g. Rmin = 0.5Rmax) the maximum coordination number may exceed 10. The degree of isotropy of the generated sphere packing is also analysed in both 2D and 3D, by measuring the distribution of orientations of vectors joining the centres of adjacent particles. If the range of particle sizes is small, the packing algorithm yields moderate anisotropy approaching that expected for a face-centred cubic packing of equal-sized particles. However, once Rmin 2D and 3D. The analysis demonstrates that this space

  11. Nutritional contents of lunch packs of primary school children in nnewi, Nigeria.

    Science.gov (United States)

    Ugochukwu, Ef; Onubogu, Cu; Edokwe, Es; Okeke, Kn

    2014-07-01

    Lunch packs play a significant role in the nutritional status and academic performance of school children. Available data show a high prevalence of malnutrition among school-age children. The aim of this study is to document the nutritional contents of lunch packs of primary school children in Nnewi, Anambra state, Nigeria. A cross-sectional study was conducted among 1018 primary 1-6 pupils selected by stratified systematic random sampling from six primary schools, two each of private, - mission, - and government (public) - owned schools in Nnewi metropolis with the aid of the semi-structured questionnaire. Lunch packs of the pupils were examined. Majority of the pupils (77.8% [792/1018]) had lunch packs although about half of pupils in public schools had no lunch pack. Only 12.4% (98/792) and 19.2% (152/792) of pupils with lunch packs had balanced meals and fruits/vegetables in their lunch packs, respectively. The odds of not coming to school with packed lunch was about 13 and 12 times higher for mothers with no formal education or only primary education, respectively, compared with those with tertiary education. Type of school had a strong influence on possession and contents of lunch pack (χ(2) = 2.88, P nutritional contents of lunch packs.

  12. Nasal packing in sphenopalatine artery bleeding: therapeutic or harmful?

    Science.gov (United States)

    Sireci, F; Speciale, R; Sorrentino, R; Turri-Zanoni, M; Nicolotti, M; Canevari, F R

    2017-03-01

    The aim of this study is to present our management protocol of sphenopalatine artery bleeding, demonstrating that nasoendoscopic cautery (NC) was a more effective method than the nasal packing, in terms of shorter inpatient stay and reduced complications rate. We present ten posterior epistaxis not resolved by nasal packing. Tabotamp(®) was placed in the area of sphenopalatine foramen and/or in those parts of the posterior nasal cavity, where it was suspected that bleeding origins. In two cases, the bleeding was resolved in this way, instead eight cases needed of subperiosteal cauterization of sphenopalatine artery by Dessi bipolar forceps (MicroFrance(®)). 4 of these 8 patients evidenced a remarkable bleeding removing nasal packing (Hb before-nasal packing = 15 ± 0.69 versus Hb after-nasal packing = 13.3 ± 0.81; t student = 2.94; p value = 0.025). These four patients showed a deviation of the nasal septum ipsilateral to epistaxis, and according our experience, a traumatism of sphenopalatine area can be caused by Merocel(®) nasal packing in this condition. During follow-up, no recurrences of nasal bleeding have been observed in such patients. Nasal packing must be considered if posterior epistaxis is severe, but always taking into account the specific anatomy of patient and in particular septal spurs that can further compromise sphenopalatine artery. In our experience, the endoscopic endonasal cauterization of the sphenopalatine branches represented a safe and effective procedure.

  13. Parametric analysis of a packed bed thermal energy storage system

    Science.gov (United States)

    Ortega-Fernández, Iñigo; Loroño, Iñaki; Faik, Abdessamad; Uriz, Irantzu; Rodríguez-Aseguinolaza, Javier; D'Aguanno, Bruno

    2017-06-01

    Even if the packed bed thermal energy storage concept has been introduced as a promising technology in the concentrated solar power field in the last years, its full deployment in commercial plants presents a clear improvement potential. In order to overcome the under-development of this storage technology, this work attempts to show the great capabilities of packed bed heat storage units after a successful design and operational parametric optimization procedure. The obtained results show that a correct design of this type of facilities together with a successful operation method, allow to increase significantly the storage capacity reaching an overall efficiency higher than 80 %. The design guideline obtained as a result of this work could open new objectives and applications for the packed bed storage technology as it represents a cost-effective and highly performing storage alternative.

  14. Measured black carbon deposition on the Sierra Nevada snow pack and implication for snow pack retreat

    Directory of Open Access Journals (Sweden)

    O. L. Hadley

    2010-04-01

    Full Text Available Modeling studies show that the darkening of snow and ice by black carbon (BC deposition is a major factor for the rapid disappearance of arctic sea ice, mountain glaciers and snow packs. This study provides one of the first direct measurements for the efficient removal of black carbon from the atmosphere by snow and its subsequent deposition on the snow packs of California. The early melting of the snow packs in the Sierras is one of the contributing factors to the severe water problems in California. BC concentrations in falling snow were measured at two mountain locations and in rain at a coastal site. All three stations reveal large BC concentrations in precipitation, ranging from 1.7 ng/g to 12.9 ng/g. The BC concentrations in the air after the snow fall were negligible suggesting an extremely efficient removal of BC by snow. The data suggest that below cloud scavenging, rather than ice nuclei, was the dominant source of BC in the snow. A five-year comparison of BC, dust, and total fine aerosol mass concentrations at multiple sites reveals that the measurements made at the sampling sites were representative of large scale deposition in the Sierra Nevada. The relative concentration of iron and calcium in the mountain aerosol indicates that one-quarter to one-third of the BC may have been transported from Asia.

  15. Measured black carbon deposition on the Sierra Nevada snow pack and implication for snow pack retreat

    Directory of Open Access Journals (Sweden)

    O. L. Hadley

    2010-08-01

    Full Text Available Modeling studies show that the darkening of snow and ice by black carbon deposition is a major factor for the rapid disappearance of arctic sea ice, mountain glaciers and snow packs. This study provides one of the first direct measurements for the efficient removal of black carbon from the atmosphere by snow and its subsequent deposition to the snow packs of California. The early melting of the snow packs in the Sierras is one of the contributing factors to the severe water problems in California. BC concentrations in falling snow were measured at two mountain locations and in rain at a coastal site. All three stations reveal large BC concentrations in precipitation, ranging from 1.7 ng/g to 12.9 ng/g. The BC concentrations in the air after the snow fall were negligible suggesting an extremely efficient removal of BC by snow. The data suggest that below cloud scavenging, rather than ice nuclei, was the dominant source of BC in the snow. A five-year comparison of BC, dust, and total fine aerosol mass concentrations at multiple sites reveals that the measurements made at the sampling sites were representative of large scale deposition in the Sierra Nevada. The relative concentration of iron and calcium in the mountain aerosol indicates that one-quarter to one-third of the BC may have been transported from Asia.

  16. Measured Black Carbon Deposition on the Sierra Nevada Snow Pack and Implication for Snow Pack Retreat

    Energy Technology Data Exchange (ETDEWEB)

    Hadley, O.L.; Corrigan, C.E.; Kirchstetter, T.W.; Cliff, S.S.; Ramanathan, V.

    2010-01-12

    Modeling studies show that the darkening of snow and ice by black carbon deposition is a major factor for the rapid disappearance of arctic sea ice, mountain glaciers and snow packs. This study provides one of the first direct measurements for the efficient removal of black carbon from the atmosphere by snow and its subsequent deposition to the snow packs of California. The early melting of the snow packs in the Sierras is one of the contributing factors to the severe water problems in California. BC concentrations in falling snow were measured at two mountain locations and in rain at a coastal site. All three stations reveal large BC concentrations in precipitation, ranging from 1.7 ng/g to 12.9 ng/g. The BC concentrations in the air after the snow fall were negligible suggesting an extremely efficient removal of BC by snow. The data suggest that below cloud scavenging, rather than ice nuclei, was the dominant source of BC in the snow. A five-year comparison of BC, dust, and total fine aerosol mass concentrations at multiple sites reveals that the measurements made at the sampling sites were representative of large scale deposition in the Sierra Nevada. The relative concentration of iron and calcium in the mountain aerosol indicates that one-quarter to one-third of the BC may have been transported from Asia.

  17. Fermentative hydrogen production in packed-bed and packing-free upflow reactors.

    Science.gov (United States)

    Li, C; Zhang, T; Fang, H H P

    2006-01-01

    Fermentative hydrogen production from a synthetic wastewater containing 10 g/L of sucrose was studied in two upflow reactors at 26 degrees C for 400 days. One reactor was filled with packing rings (RP) and the other was packing free (RF). The effect of hydraulic retention time (HRT) from 2 h to 24 h was investigated. Results showed that, under steady state, the hydrogen production rate significantly increased from 0.63 L/L/d to 5.35 L/L/d in the RF when HRT decreased from 24 h to 2 h; the corresponding rates were 0.56 L/L/d to 6.17 L/L/d for the RP. In the RF, the hydrogen yield increased from 0.96 mol/mol-sucrose at 24 h of HRT to the maximum of 1.10 mol/mol-sucrose at 8 h of HRT, and then decreased to 0.68 mol/mol-sucrose at 2 h. In the RP, the yield increased from 0.86 mol/mol-sucrose at 24 h of HRT to the maximum of 1.22 mol/mol-sucrose at 14 h of HRT, and then decreased to 0.78 mol/mol-sucrose at 2 h. Overall, the reactor with packing was more effective than the one free of packing. In both reactors, sludge agglutinated into granules. The microbial community of granular sludge in RP was investigated using 16S rDNA based techniques. The distribution of bacterial cells and extracellular polysaccharides in hydrogen-producing granules was investigated by fluorescence-based techniques. Results indicated that most of the N-acetyl-galactosamine/galactose-containing extracellular polysaccharides were distributed on the outer layer of the granules with a filamentous structure.

  18. Controlled graphene oxide assembly on silver nanocube monolayers for SERS detection: dependence on nanocube packing procedure

    Directory of Open Access Journals (Sweden)

    Martina Banchelli

    2016-01-01

    Full Text Available Hybrid graphene oxide/silver nanocubes (GO/AgNCs arrays for surface-enhanced Raman spectroscopy (SERS applications were prepared by means of two procedures differing for the method used in the assembly of the silver nanocubes onto the surface: Langmuir–Blodgett (LB transfer and direct sequential physisorption of silver nanocubes (AgNCs. Adsorption of graphene oxide (GO flakes on the AgNC assemblies obtained with both procedures was monitored by quartz crystal microbalance (QCM technique as a function of GO bulk concentration. The experiment provided values of the adsorbed GO mass on the AgNC array and the GO saturation limit as well as the thickness and the viscoelastic properties of the GO film. Atomic force microscopy (AFM measurements of the resulting samples revealed that a similar surface coverage was achieved with both procedures but with a different distribution of silver nanoparticles. In the GO covered LB film, the AgNC distribution is characterized by densely packed regions alternating with empty surface areas. On the other hand, AgNCs are more homogeneously dispersed over the entire sensor surface when the nanocubes spontaneously adsorb from solution. In this case, the assembly results in less-packed silver nanostructures with higher inter-cube distance. For the two assembled substrates, AFM of silver nanocubes layers fully covered with GO revealed the presence of a homogeneous, flexible and smooth GO sheet folding over the silver nanocubes and extending onto the bare surface. Preliminary SERS experiments on adenine showed a higher SERS enhancement factor for GO on Langmuir–Blodgett films of AgNCs with respect to bare AgNC systems. Conversely, poor SERS enhancement for adenine resulted for GO-covered AgNCs obtained by spontaneous adsorption. This indicated that the assembly and packing of AgNCs obtained in this way, although more homogeneous over the substrate surface, is not as effective for SERS analysis.

  19. A computational investigation on random packings of sphere-spherocylinder mixtures

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Random packings of binary mixtures of spheres and spherocylinders with the same volume and the same diameter were simulated by a sphere assembly model and relaxation algorithm. Simulation results show that, independently of the component volume fraction, the mixture packing density increases and then decreases with the growth of the aspect ratio of spherocylinders, and the packing density reaches its maximum at the aspect ratio of 0.35. With the same volume particles, results show that the dependence of the mixture packing density on the volume fraction of spherocylinders is approximately linear. With the same diameter particles, the relationship between the mixture packing density and component volume fraction is also roughly linear for short spherocylinders, but when the aspect ratio of spherocylinders is greater than 1.6, the curves turn convex which means the packing of the mixture can be denser than either the sphere or spherocylinder packing alone. To validate the sphere assembly model and relaxation algorithm, binary mixtures of spheres and random packings of spherocylinders were also simulated. Simulation results show the packing densities of sphere mixtures agree with previous prediction models and the results of spherocylinders correspond with the simulation results in literature.

  20. Crystal structures of eight mono-methyl alkanes (C26–C32 via single-crystal and powder diffraction and DFT-D optimization

    Directory of Open Access Journals (Sweden)

    Lee Brooks

    2015-09-01

    Full Text Available The crystal structures of eight mono-methyl alkanes have been determined from single-crystal or high-resolution powder X-ray diffraction using synchrotron radiation. Mono-methyl alkanes can be found on the cuticles of insects and are believed to act as recognition pheromones in some social species, e.g. ants, wasps etc. The molecules were synthesized as pure S enantiomers and are (S-9-methylpentacosane, C26H54; (S-9-methylheptacosane and (S-11-methylheptacosane, C28H58; (S-7-methylnonacosane, (S-9-methylnonacosane, (S-11-methylnonacosane and (S-13-methylnonacosane, C30H62; and (S-9-methylhentriacontane, C32H66. All crystallize in space group P21. Depending on the position of the methyl group on the carbon chain, two packing schemes are observed, in which the molecules pack together hexagonally as linear rods with terminal and side methyl groups clustering to form distinct motifs. Carbon-chain torsion angles deviate by less than 10° from the fully extended conformation, but with one packing form showing greater curvature than the other near the position of the methyl side group. The crystal structures are optimized by dispersion-corrected DFT calculations, because of the difficulties in refining accurate structural parameters from powder diffraction data from relatively poorly crystalline materials.

  1. Crystal structures of eight mono-methyl alkanes (C26-C32) via single-crystal and powder diffraction and DFT-D optimization.

    Science.gov (United States)

    Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R; Fitch, Andrew

    2015-09-01

    The crystal structures of eight mono-methyl alkanes have been determined from single-crystal or high-resolution powder X-ray diffraction using synchrotron radiation. Mono-methyl alkanes can be found on the cuticles of insects and are believed to act as recognition pheromones in some social species, e.g. ants, wasps etc. The molecules were synthesized as pure S enantiomers and are (S)-9-methylpentacosane, C26H54; (S)-9-methylheptacosane and (S)-11-methylheptacosane, C28H58; (S)-7-methylnonacosane, (S)-9-methylnonacosane, (S)-11-methylnonacosane and (S)-13-methylnonacosane, C30H62; and (S)-9-methylhentriacontane, C32H66. All crystallize in space group P21. Depending on the position of the methyl group on the carbon chain, two packing schemes are observed, in which the molecules pack together hexagonally as linear rods with terminal and side methyl groups clustering to form distinct motifs. Carbon-chain torsion angles deviate by less than 10° from the fully extended conformation, but with one packing form showing greater curvature than the other near the position of the methyl side group. The crystal structures are optimized by dispersion-corrected DFT calculations, because of the difficulties in refining accurate structural parameters from powder diffraction data from relatively poorly crystalline materials.

  2. Ab initio studies on the structure of and atomic interactions in cellulose III(I) crystals.

    Science.gov (United States)

    Ishikawa, Tetsuya; Hayakawa, Daichi; Miyamoto, Hitomi; Ozawa, Motoyasu; Ozawa, Tomonaga; Ueda, Kazuyoshi

    2015-11-19

    The crystal structure of cellulose III(I)was analyzed using first-principles density functional theory (DFT). The geometry was optimized using variable-cell relaxation, as implemented in Quantum ESPRESSO. The Perdew-Burke-Ernzerhof (PBE) functional with a correction term for long-range van der Waals interactions (PBE-D) reproduced the experimental structure well. By using the optimized crystal structure, the interactions existed among the cellulose chains in the crystal were precisely investigated using the NBO analysis. The results showed that the weak bonding nature of CH/O and the hydrogen bonding occur among glucose molecules in the optimized crystal structure. To investigate the strength of interaction, dimeric and trimeric glucose units were extracted from the crystal, and analyzed using MP2 ab initio counterpoise methods with BSSE correction. The results estimated the strength of the interactions. That is, the packed chains along with a-axis interacts with weak bonding nature of CH/O and dispersion interactions by -7.50 kcal/mol, and two hydrogen bonds of O2HO2…O6 and O6HO6…O2 connect the neighboring packed chains with -11.9 kcal/mol. Moreover, FMO4 calculation was also applied to the optimized crystal structure to estimate the strength of the interactions. These methods can well estimate the interactions existed in the crystal structure of cellulose III(I).

  3. Effective Thermal Conductivity of Adsorbent Packed Beds

    Science.gov (United States)

    Mori, Hideo; Hamamoto, Yoshinori; Yoshida, Suguru

    The effective thermal conductivity of adsorbent packed beds of granular zeolite 13X and granular silica gel A in the presence of stagnant steam or air was measured under different conditions of the adsorbent bed temperature, particle size and filler-gas pressure. The measured effective thermal conductivity showed to become smaller with decreasing particle size or decreasing pressure, but it was nearly independent of the bed temperature. When steam was the filler-gas, the rise in the thermal conductivity of the adsorbent particles due to steam adsorption led to the increase in the effective thermal conductivity of the bed, and this effect was not negligible at high steam pressure for the bed of large particle size. It was found that both the predictions of the effective thermal conductivity by the Hayashi et al.'s model and the Bauer-Schlünder model generally agreed well with the measurements, by considering the particle thermal conductivity rise due to steam adsorption. The thermal conductivity of a consolidated bed of granular zeolite 13X was also measured, and it was found to be much larger than that of the packed bed especially at lower pressure. The above prediction models underestimated the effective thermal conductivity of the consolidated bed.

  4. Structural characterization of submerged granular packings

    Science.gov (United States)

    Jakšić, Z. M.; Šćepanović, J. R.; Lončarević, I.; Budinski-Petković, Lj.; Vrhovac, S. B.; Belić, A.

    2014-12-01

    We consider the impact of the effective gravitational acceleration on microstructural properties of granular packings through experimental studies of spherical granular materials saturated within fluids of varying density. We characterize the local organization of spheres in terms of contact connectivity, distribution of the Delaunay free volumes, and the shape factor (parameter of nonsphericity) of the Voronoï polygons. The shape factor gives a clear physical picture of the competition between less and more ordered domains of particles in experimentally obtained packings. As the effective gravity increases, the probability distribution of the shape factor becomes narrower and more localized around the lowest values of the shape factor corresponding to regular hexagon. It is found that curves of the pore distributions are asymmetric with a long tail on the right-hand side, which progressively reduces while the effective gravity gets stronger for lower densities of interstitial fluid. We show that the distribution of local areas (Voronoï cells) broadens with decreasing value of the effective gravity due to the formation of lose structures such as large pores and chainlike structures (arches or bridges). Our results should be particularly helpful in testing the newly developed simulation techniques involving liquid-related forces associated with immersed granular particles.

  5. The crystal structure of the streptococcal collagen-like protein 2 globular domain from invasive M3-type group A Streptococcus shows significant similarity to immunomodulatory HIV protein gp41.

    Science.gov (United States)

    Squeglia, Flavia; Bachert, Beth; De Simone, Alfonso; Lukomski, Slawomir; Berisio, Rita

    2014-02-21

    The arsenal of virulence factors deployed by streptococci includes streptococcal collagen-like (Scl) proteins. These proteins, which are characterized by a globular domain and a collagen-like domain, play key roles in host adhesion, host immune defense evasion, and biofilm formation. In this work, we demonstrate that the Scl2.3 protein is expressed on the surface of invasive M3-type strain MGAS315 of Streptococcus pyogenes. We report the crystal structure of Scl2.3 globular domain, the first of any Scl. This structure shows a novel fold among collagen trimerization domains of either bacterial or human origin. Despite there being low sequence identity, we observed that Scl2.3 globular domain structurally resembles the gp41 subunit of the envelope glycoprotein from human immunodeficiency virus type 1, an essential subunit for viral fusion to human T cells. We combined crystallographic data with modeling and molecular dynamics techniques to gather information on the entire lollipop-like Scl2.3 structure. Molecular dynamics data evidence a high flexibility of Scl2.3 with remarkable interdomain motions that are likely instrumental to the protein biological function in mediating adhesive or immune-modulatory functions in host-pathogen interactions. Altogether, our results provide molecular tools for the understanding of Scl-mediated streptococcal pathogenesis and important structural insights for the future design of small molecular inhibitors of streptococcal invasion.

  6. Evolution of Voronoi/Delaunay Characterized Micro Structure with Transition from Loose to Dense Sphere Packing

    Science.gov (United States)

    An, Xi-Zhong

    2007-08-01

    Micro structures of equal sphere packing (ranging from loose to dense packing) generated numerically by discrete element method under different vibration conditions are characterized using Voronoi/Delaunay tessellation, which is applied on a wide range of packing densities. The analysis on micro properties such as the total perimeter, surface area, and the face number distribution of each Voronoi polyhedron, and the pore size distribution in each Voronoi/Delaunay subunit is systematically carried out. The results show that with the increasing density of sphere packing, the Voronoi/Delaunay pore size distribution is narrowed. That indicates large pores to be gradually substituted by small uniformed ones during densification. Meanwhile, the distributions of face number, total perimeter, and surface area of Voronoi polyhedra at high packing densities tend to be narrower and higher, which is in good agreement with those in random loose packing.

  7. Evolution of Voronoi/Delaunay Characterized Micro Structure with Transition from Loose to Dense Sphere Packing

    Institute of Scientific and Technical Information of China (English)

    AN Xi-Zhong

    2007-01-01

    @@ Micro structures of equal sphere packing (ranging from loose to dense packing) generated numerically by discrete element method under different vibration conditions are characterized using Voronoi/Delaunay tessellation, which is applied on a wide range of packing densities. The analysis on micro properties such as the total perimeter,surface area, and the face number distribution of each Voronoi polyhedron, and the pore size distribution in each Voronoi/Delaunay subunit is systematically carried out. The results show that with the increasing density of sphere packing, the Voronoi/Delaunay pore size distribution is narrowed. That indicates large pores to be gradually substituted by small uniformed ones during densification. Meanwhile, the distributions of face number,total perimeter, and surface area of Voronoi polyhedra at high packing densities tend to be narrower and higher,which is in good agreement with those in random loose packing.

  8. Goddard rattler-jamming mechanism for quantifying pressure dependence of elastic moduli of grain packs

    Energy Technology Data Exchange (ETDEWEB)

    Pride, Steven R.; Berryman, James G.

    2009-01-05

    An analysis is presented to show how it is possible for unconsolidated granular packings to obey overall non-Hertzian pressure dependence due to the imperfect and random spatial arrangements of the grains in these packs. With imperfect arrangement, some gaps that remain between grains can be closed by strains applied to the grain packing. As these gaps are closed, former rattler grains become jammed and new stress-bearing contacts are created that increase the elastic stiffness of the packing. By allowing for such a mechanism, detailed analytical expressions are obtained for increases in bulk modulus of a random packing of grains with increasing stress and strain. Only isotropic stress and strain are considered in this analysis. The model is shown to give a favorable fit to laboratory data on variations in bulk modulus due to variations in applied pressure for bead packs.

  9. Analysis of liquid crystal properties for photonic crystal fiber devices

    DEFF Research Database (Denmark)

    Weirich, Johannes; Lægsgaard, Jesper; Wei, Lei

    2009-01-01

    We analyze the bandgap structure of Liquid Crystal infiltrated Photonic Crystal Fibers depending on the parameters of the Liquid Crystals by means of finite element simulations. For a biased Liquid Crystal Photonic Crystal Fiber, we show how the tunability of the bandgap position depends...... on the Liquid Crystal parameters....

  10. The “Theoreticals” Pack

    CERN Document Server

    CERN Bulletin

    2011-01-01

    The Particle Zoo is a colourful set of hand-made soft toys representing the particles in the Standard Model and beyond. It includes a “theoreticals” pack where you can find yet undiscovered particles: the best-selling Higgs boson, the graviton, the tachyon, and dark matter. Supersymmetric particle soft toys are also available on demand. But what would happen to the zoo if Nature had prepared some unexpected surprises? Julie Peasley, the zookeeper, is ready to sew new smiling faces…   The "Theoreticals" pack in the Particle Zoo. There is only one place in the world where you can buy a smiling Higgs boson and it’s not at CERN, although this is where scientists hope to observe it. The blue star-shaped particle is the best seller of Julie Peasley’s Particle Zoo – a collection of tens of soft toys representing all sorts of particles, including composite and decaying particles.  Over the years Julie’s zoo ...

  11. Fast searching in packed strings

    DEFF Research Database (Denmark)

    Bille, Philip

    2011-01-01

    Given strings P and Q the (exact) string matching problem is to find all positions of substrings in Q matching P. The classical Knuth–Morris–Pratt algorithm [SIAM J. Comput. 6 (2) (1977) 323–350] solves the string matching problem in linear time which is optimal if we can only read one character...... at the time. However, most strings are stored in a computer in a packed representation with several characters in a single word, giving us the opportunity to read multiple characters simultaneously. In this paper we study the worst-case complexity of string matching on strings given in packed representation....... Let m⩽n be the lengths P and Q, respectively, and let σ denote the size of the alphabet. On a standard unit-cost word-RAM with logarithmic word size we present an algorithm using timeO(nlogσn+m+occ). Here occ is the number of occurrences of P in Q. For m=o(n) this improves the O(n) bound of the Knuth...

  12. Spectral Action Models of Gravity on Packed Swiss Cheese Cosmology

    CERN Document Server

    Ball, Adam

    2015-01-01

    We present a model of (modified) gravity on spacetimes with fractal structure based on packing of spheres, which are (Euclidean) variants of the Packed Swiss Cheese Cosmology models. As the action functional for gravity we consider the spectral action of noncommutative geometry, and we compute its asymptotic expansion on a space obtained as an Apollonian packing of 3-dimensional spheres inside a 4-dimensional ball. Using information from the zeta function of the Dirac operator of the spectral triple, we show that the leading terms in the asymptotic expansion of the spectral action consist of a zeta regularization of the divergent sum of the leading terms of the spectral actions of the individual spheres in the packing, which accounts for the contribution of the points 1 and 3 in the dimension spectrum (as in the case of a 3-sphere). There is also an additional term coming from the residue at the additional point in the dimension spectrum that corresponds to the packing constant. It detects the fractality of t...

  13. The progress in the study of Arctic pack ice ecology

    Institute of Scientific and Technical Information of China (English)

    何剑锋; 王桂忠; 蔡明红; 李少菁

    2004-01-01

    The sea ice community plays an important role in the Arctic marine ecosystem. Because of the predicted environmental changes in the Arctic environment and specifically related to sea ice, the Arctic pack ice biota has received more attention in recent years using modern ice-breaking research vessels. Studies show that the Arctic pack ice contains a diverse biota and besides ice algae, the bacterial and protozoan biomasses can be high. Surprisingly high primary production values were observed in the pack ice of the central Arctic Ocean. Occasionally biomass maximum were discovered in the interior of the ice floes, a habitat that had been ignored in most Arctic studies. Many scientific questions, which deserve special attention, remained unsolved due to logistic limitations and the sea ice characteristics. Little is know about the pack ice community in the central Arctic Ocean. Almost no data exists from the pack ice zone for the winter season. Concerning the abundance of bacteria and protozoa, more studies are needed to understand the microbial network within the ice and its role in material and energy flows. The response of the sea ice biota to global change will impact the entire Arctic marine ecosystem and a long-term monitoring program is needed. The techniques, that are applied to study the sea ice biota and the sea ice ecology, should be improved.

  14. The Maximum Resource Bin Packing Problem

    DEFF Research Database (Denmark)

    Boyar, J.; Epstein, L.; Favrholdt, L.M.

    2006-01-01

    algorithms, First-Fit-Increasing and First-Fit-Decreasing for the maximum resource variant of classical bin packing. For the on-line variant, we define maximum resource variants of classical and dual bin packing. For dual bin packing, no on-line algorithm is competitive. For classical bin packing, we find......Usually, for bin packing problems, we try to minimize the number of bins used or in the case of the dual bin packing problem, maximize the number or total size of accepted items. This paper presents results for the opposite problems, where we would like to maximize the number of bins used...... the competitive ratio of various natural algorithms. We study the general versions of the problems as well as the parameterized versions where there is an upper bound of on the item sizes, for some integer k....

  15. A Personified Annealing Algorithm for Circles Packing Problem

    Institute of Scientific and Technical Information of China (English)

    ZHANGDe-Fu; LIXin

    2005-01-01

    Circles packing problem is an NP-hard problem and is difficult to solve. In this paper, a hybrid search strategy for circles packing problem is discussed. A way of generating new configuration is presented by simulating the moving of elastic objects, which can avoid the blindness of simulated annealing search and make iteration process converge fast. Inspired by the life experiences of people,an effective personified strategy to jump out of local minima is given. Based on the simulated annealing idea and personification strategy, an effective personified annealing algorithm for circles packing problem is developed. Numerical experiments on benchmark problem instances show that the proposed algorithm outperforms the best algorithm in the literature.

  16. Experimental study of a rotating packed bed distillation column

    Directory of Open Access Journals (Sweden)

    J. V. S. Nascimento

    2009-03-01

    Full Text Available The purpose of this work was to study the mass transfer performance of rotating packed beds applying the "Higee" process. The operations were carried out with the n-hexane/n-heptane distilling system at atmospheric pressure and under total reflux conditions. The rotating speed could be varied between 300 and 2500 rpm, which provided centrifugal forces from 5 to 316 times the Earth's gravity. The effects of concentration, vapor velocity, rotating speed and packing type (two different Raschig ring sizes and structured wire mesh packing on mass transfer behavior were analyzed. Experimental results showed that the mass transfer coefficient depends on the liquid flow rates and rotating speed. The equipment had high separation efficiency in a reduced bed volume.

  17. Bin Completion Algorithms for Multicontainer Packing, Knapsack, and Covering Problems

    CERN Document Server

    Fukunaga, A S; 10.1613/jair.2106

    2011-01-01

    Many combinatorial optimization problems such as the bin packing and multiple knapsack problems involve assigning a set of discrete objects to multiple containers. These problems can be used to model task and resource allocation problems in multi-agent systems and distributed systms, and can also be found as subproblems of scheduling problems. We propose bin completion, a branch-and-bound strategy for one-dimensional, multicontainer packing problems. Bin completion combines a bin-oriented search space with a powerful dominance criterion that enables us to prune much of the space. The performance of the basic bin completion framework can be enhanced by using a number of extensions, including nogood-based pruning techniques that allow further exploitation of the dominance criterion. Bin completion is applied to four problems: multiple knapsack, bin covering, min-cost covering, and bin packing. We show that our bin completion algorithms yield new, state-of-the-art results for the multiple knapsack, bin covering,...

  18. Odd-even chain packing, molecular and thermal models for some long chain sodium(I) n-alkanoates

    Science.gov (United States)

    Nelson, Peter N.; Ellis, Henry A.

    2014-10-01

    A homologous series of sodium(I) n-alkanoates, NaCnH2n-1O2, with chain lengths n = 8-18, inclusive, have been synthesized and their structural and thermal properties investigated via Fourier Transform Infrared and Solid State 13C NMR spectroscopies, X-ray powder diffraction, Thermogravimetry, Differential Scanning Calorimetry, Polarizing light microscopy and variable temperature Infrared spectroscopy. The measurements show that metal-carboxylate coordination is via asymmetric chelating bidentate bonding with extensive carboxyl group inter-molecular interactions in which four oxygen atoms are bonded tetrahedrally to a sodium atom. Furthermore, the compounds crystallize in a monoclinic crystal system with the hydrocarbon chains in the fully extended all-trans conformation, advancing along the c-axis. Moreover, the chains are packed as tilted (θ ∼ 63°), non-overlapping, tail-to-tail lamellar bilayers that are not in the same plane, within a lamellar. Though these compounds are nearly isostructural, there are subtle differences in the packing of the hydrocarbon chains in the crystal lattice, resulting in odd-even alternation in the terminal methyl group asymmetric stretching vibration and chemical shift. These differences arise from the relative vertical distances between hydrocarbon planes within the lamellar; such that, for odd-chain compounds, larger inter-planar distances result in less efficient packing in the crystal lattice and hence, lower inter-planar van der Waals interactions between hydrocarbon chains. Thermal traces, for all compounds, show several partially reversible solid-solid pre-melting transitions associated with different degrees of gauche conformers in the alkyl chains. The reversible gauche-trans isomerism, of the methylene groups, is kinetically controlled; hence, super-cooling of the melt and other transitions, are observed for all compounds. The kinetics of chain reversion follow the exponential law of nucleation, though complicated by

  19. L1-norm packings from function fields

    Institute of Scientific and Technical Information of China (English)

    LI Hongli

    2005-01-01

    In this paper, we study some packings in a cube, namely, how to pack n points in a cube so as to maximize the minimal distance. The distance is induced by the L1-norm which is analogous to the Hamming distance in coding theory. Two constructions with reasonable parameters are obtained, by using some results from a function field including divisor class group, narrow ray class group, and so on. We also present some asymptotic results of the two packings.

  20. Crystal structures of the all-cysteinyl-coordinated D14C variant of Pyrococcus furiosus ferredoxin: [4Fe–4S] ↔ [3Fe–4S] cluster conversion

    DEFF Research Database (Denmark)

    Løvgreen, Monika Nøhr; Martic, Maja; Windahl, Michael S.

    2011-01-01

    molecules have different crystal packing and intramolecular disulfide bond conformation. The crystal packing reveals a β-sheet interaction between A molecules in adjacent asymmetric units, whereas B molecules are packed as monomers in a less rigid position next to the A–A extended β-sheet dimers...

  1. Structural signature and contact force distributions in the simulated three-dimensional sphere packs subjected to uniaxial compression

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Packing of spherical particles in a three-dimensional cylindrical container is simulated by using Discrete Element Method.The packed bed of spheres is also subjected to vertical compression which results in a dense compact.Microstructures of the packing during compaction are examined in detail in terms of the contact number,deviator fabric,and radial distribution function.Furthermore,contact force distributions are measured at different locations in the pack,i.e.the centre,the side wall,and the base(or bottom wall) of the container.The simulations show that random close packing(RCP) tends to exist in the centre of the pack,while ordered packing structures exist near the container’s walls.The uniaxial compression doesn’t seem to alter the packing structure in the pack centre remarkably,but to reduce the structural anisotropy of the packing close to the container’s base.The simulated results have also helped to establish the correlations between packing structures and contact force distributions.Further,it is shown that small contact force distributions are sensitive to local packing structures.The simulated results are shown to be consistent with the recent experimental and simulation findings.

  2. Random close packing of polydisperse jammed emulsions

    Science.gov (United States)

    Brujic, Jasna

    2010-03-01

    Packing problems are everywhere, ranging from oil extraction through porous rocks to grain storage in silos and the compaction of pharmaceutical powders into tablets. At a given density, particulate systems pack into a mechanically stable and amorphous jammed state. Theoretical frameworks have proposed a connection between this jammed state and the glass transition, a thermodynamics of jamming, as well as geometric modeling of random packings. Nevertheless, a simple underlying mechanism for the random assembly of athermal particles, analogous to crystalline ordering, remains unknown. Here we use 3D measurements of polydisperse packings of emulsion droplets to build a simple statistical model in which the complexity of the global packing is distilled into a local stochastic process. From the perspective of a single particle the packing problem is reduced to the random formation of nearest neighbors, followed by a choice of contacts among them. The two key parameters in the model, the available space around a particle and the ratio of contacts to neighbors, are directly obtained from experiments. Remarkably, we demonstrate that this ``granocentric'' view captures the properties of the polydisperse emulsion packing, ranging from the microscopic distributions of nearest neighbors and contacts to local density fluctuations and all the way to the global packing density. Further applications to monodisperse and bidisperse systems quantitatively agree with previously measured trends in global density. This model therefore reveals a general principle of organization for random packing and lays the foundations for a theory of jammed matter.

  3. Random packing of spheres in Menger sponge.

    Science.gov (United States)

    Cieśla, Michał; Barbasz, Jakub

    2013-06-07

    Random packing of spheres inside fractal collectors of dimension 2 algorithm. The paper focuses mainly on the measurement of random packing saturation limit. Additionally, scaling properties of density autocorrelations in the obtained packing are analyzed. The RSA kinetics coefficients are also measured. Obtained results allow to test phenomenological relation between random packing saturation density and collector dimension. Additionally, performed simulations together with previously obtained results confirm that, in general, the known dimensional relations are obeyed by systems having non-integer dimension, at least for d < 3.

  4. SPECTRUM OF DIRECTED KIRKMAN PACKING DESIGNS

    Institute of Scientific and Technical Information of China (English)

    ZhangYan; DuBeiliang

    2003-01-01

    The problem studied in this article is the directed Kirkman packing, the resolvable directed packing which requires all blocks to be of size three except that ,each resolution class should contain either one block of size two(when v=2(mod 3)) or one block of size four (when v=l (mod 3)). A directed Kirkman packing design DKPD(v) is a resolvable directed packing of a v-set by the maximum possible number of resolution classes of this type. This article investigates the spectrum of DKPD(v) and it is found that it contains all positive integers v≥3 and v≠5,6.

  5. Anthraphane: An Anthracene-Based, Propeller-Shaped D(3h)-Symmetric Hydrocarbon Cyclophane and Its Layered Single Crystal Structures.

    Science.gov (United States)

    Servalli, Marco; Trapp, Nils; Wörle, Michael; Klärner, Frank-Gerrit

    2016-03-18

    The novel hydrocarbon propeller-shaped D3h-symmetric cyclophane (3), "anthraphane", was prepared through a revisited and optimized gram-scale synthesis of the key building block anthracene-1,8-ditriflate 7. Anthraphane has a high tendency to crystallize and single crystals in size ranges of 100-200 μm are easily obtained from different solvents. The crystallization behavior of 3 was extensively studied to unravel packing motifs and determine whether the packing can be steered into a desired direction, so to allow topochemical photopolymerization. SC-XRD shows that anthraphane packs in layers irrespective of the solvent used for crystallization. However, within the layers, intermolecular arrangements and π-π interactions of the anthracene units vary strongly. Four interaction motifs for the anthracene moieties are observed and discussed in detail: two types of exclusively edge-to-face (etf), a mixture of edge-to-face and face-to-face (ftf), and no anthracene-anthracene interaction at all. To elucidate why an exclusive ftf stacking was not observed, electrostatic potential surface (EPS) calculations with the semiempirical PM3 method were performed. They show qualitatively that the anthracene faces bear a strong negative surface potential, which may be the cause for this cyclophane to avoid ftf interactions. This combined crystallographic and computational study provides valuable insights on how to create all-ftf packings.

  6. Close Columnar Packing of Triangulenium Ions in Langmuir Films

    DEFF Research Database (Denmark)

    Simonsen, Jens B.; Kjær, Kristian; Howes, Paul

    2009-01-01

    tilt and inferred a large anisotropy in the smearing/thermal displacement along the pi-pi stacking and lamellar packing directions. Specular X-ray reflectivity (SXR) was used to confirm the model derived from the GIXD data and elucidate the average position of the disordered PF6- ions, showing...

  7. A study on the consumer's perception of front-of-pack nutrition labeling

    Science.gov (United States)

    Kim, Woo Kyoung

    2009-01-01

    The goal of this research is to investigate the present situation for front of pack labeling in Korea and the perception of consumers for the new system of labeling, front of pack labeling, based on the consumer survey. We investigated the number of processed foods with front of pack labeling in one retailer in Youngin-si. And we also surveyed 1,019 participants nationwide whose ages were from 20 to 49; the knowledge of nutrition labeling, the knowledge of 'front of pack labeling', and the opinion about the labeling system. The data were analyzed using SAS statistics program. The results were as follows: 13.4% of processed foods had front of pack labeling, and 16.8% of the consumers always checked the nutrition labeling, while 32.7% of the consumers seldom checked it. In addition, 44.3% of the consumers think that 'front of pack labeling' is necessary, and 58.3% of the consumers think it is important to show the percentage of daily value as a way of 'front of pack labeling'. However, 32% of the consumer think the possibility of 'front of pack labeling' is slim. Meanwhile, 58.3% of the consumers think that it is important to have the color difference according to contents. The number of favorite nutrients in the front of pack was four or five. It seems that the recognition of current nutrition labeling has the influence on the willingness of using the future 'front of pack labeling'. Along with our study, the policy for 'front of pack labeling' has to be updated and improved constantly since 'front of pack labeling' helps consumer understand nutrition facts. PMID:20098583

  8. Generic Packing Detection Using Several Complexity Analysis for Accurate Malware Detection

    Directory of Open Access Journals (Sweden)

    Dr. Mafaz Mohsin Khalil Al-Anezi

    2014-01-01

    Full Text Available The attackers do not want their Malicious software (or malwares to be reviled by anti-virus analyzer. In order to conceal their malware, malware programmers are getting utilize the anti reverse engineering techniques and code changing techniques such as the packing, encoding and encryption techniques. Malware writers have learned that signature based detectors can be easily evaded by “packing” the malicious payload in layers of compression or encryption. State-of-the-art malware detectors have adopted both static and dynamic techniques to recover the payload of packed malware, but unfortunately such techniques are highly ineffective. If the malware is packed or encrypted, then it is very difficult to analyze. Therefore, to prevent the harmful effects of malware and to generate signatures for malware detection, the packed and encrypted executable codes must initially be unpacked. The first step of unpacking is to detect the packed executable files. The objective is to efficiently and accurately distinguish between packed and non-packed executables, so that only executables detected as packed will be sent to an general unpacker, thus saving a significant amount of processing time. The generic method of this paper show that it achieves very high detection accuracy of packed executables with a low average processing time. In this paper, a packed file detection technique based on complexity measured by several algorithms, and it has tested using a packed and unpacked dataset of file type .exe. The preliminary results are very promising where achieved high accuracy with enough performance. Where it achieved about 96% detection rate on packed files and 93% detection rate on unpacked files. The experiments also demonstrate that this generic technique can effectively prepared to detect unknown, obfuscated malware and cannot be evaded by known evade techniques.

  9. Simulation of lithium ion battery replacement in a battery pack for application in electric vehicles

    Science.gov (United States)

    Mathew, M.; Kong, Q. H.; McGrory, J.; Fowler, M.

    2017-05-01

    The design and optimization of the battery pack in an electric vehicle (EV) is essential for continued integration of EVs into the global market. Reconfigurable battery packs are of significant interest lately as they allow for damaged cells to be removed from the circuit, limiting their impact on the entire pack. This paper provides a simulation framework that models a battery pack and examines the effect of replacing damaged cells with new ones. The cells within the battery pack vary stochastically and the performance of the entire pack is evaluated under different conditions. The results show that by changing out cells in the battery pack, the state of health of the pack can be consistently maintained above a certain threshold value selected by the user. In situations where the cells are checked for replacement at discrete intervals, referred to as maintenance event intervals, it is found that the length of the interval is dependent on the mean time to failure of the individual cells. The simulation framework as well as the results from this paper can be utilized to better optimize lithium ion battery pack design in EVs and make long term deployment of EVs more economically feasible.

  10. Shape effects on the random-packing density of tetrahedral particles.

    Science.gov (United States)

    Zhao, Jian; Li, Shuixiang; Jin, Weiwei; Zhou, Xuan

    2012-09-01

    Regular tetrahedra have been demonstrated recently giving high packing density in random configurations. However, it is unknown whether the random-packing density of tetrahedral particles with other shapes can reach an even higher value. A numerical investigation on the random packing of regular and irregular tetrahedral particles is carried out. Shape effects of rounded corner, eccentricity, and height on the packing density of tetrahedral particles are studied. Results show that altering the shape of tetrahedral particles by rounding corners and edges, by altering the height of one vertex, or by lateral displacement of one vertex above its opposite face, all individually have the effect of reducing the random-packing density. In general, the random-packing densities of irregular tetrahedral particles are lower than that of regular tetrahedra. The ideal regular tetrahedron should be the shape which has the highest random-packing density in the family of tetrahedra, or even among convex bodies. An empirical formula is proposed to describe the rounded corner effect on the packing density, and well explains the density deviation of tetrahedral particles with different roundness ratios. The particles in the simulations are verified to be randomly packed by studying the pair correlation functions, which are consistent with previous results. The spherotetrahedral particle model with the relaxation algorithm is effectively applied in the simulations.

  11. School meal sociality or lunch pack individualism?

    DEFF Research Database (Denmark)

    Andersen, Sidse Schoubye; Holm, Lotte; Baarts, Charlotte

    2015-01-01

    The present article specifies and broadens our understanding of the concept of commensality by investigating what it means to ‘share a meal’. The study utilizes a school meal intervention carried out in Denmark in 2011/2012. It shows how different types of school meal arrangement influence...... to school. The study discusses commensality by examining and comparing lunchtime interactions within the same group of children in the two contrasting meal situations. The results fail to confirm the conventional view that shared meals have greater social impacts and benefits than eating individualized...... foods. The article argues that the social entrepreneurship involved in sharing individual lunch packs might even outweigh some of the benefits of shared meals where everyone is served the same food....

  12. Confined disordered strictly jammed binary sphere packings

    Science.gov (United States)

    Chen, D.; Torquato, S.

    2015-12-01

    Disordered jammed packings under confinement have received considerably less attention than their bulk counterparts and yet arise in a variety of practical situations. In this work, we study binary sphere packings that are confined between two parallel hard planes and generalize the Torquato-Jiao (TJ) sequential linear programming algorithm [Phys. Rev. E 82, 061302 (2010), 10.1103/PhysRevE.82.061302] to obtain putative maximally random jammed (MRJ) packings that are exactly isostatic with high fidelity over a large range of plane separation distances H , small to large sphere radius ratio α , and small sphere relative concentration x . We find that packing characteristics can be substantially different from their bulk analogs, which is due to what we term "confinement frustration." Rattlers in confined packings are generally more prevalent than those in their bulk counterparts. We observe that packing fraction, rattler fraction, and degree of disorder of MRJ packings generally increase with H , though exceptions exist. Discontinuities in the packing characteristics as H varies in the vicinity of certain values of H are due to associated discontinuous transitions between different jammed states. When the plane separation distance is on the order of two large-sphere diameters or less, the packings exhibit salient two-dimensional features; when the plane separation distance exceeds about 30 large-sphere diameters, the packings approach three-dimensional bulk packings. As the size contrast increases (as α decreases), the rattler fraction dramatically increases due to what we call "size-disparity" frustration. We find that at intermediate α and when x is about 0.5 (50-50 mixture), the disorder of packings is maximized, as measured by an order metric ψ that is based on the number density fluctuations in the direction perpendicular to the hard walls. We also apply the local volume-fraction variance στ2(R ) to characterize confined packings and find that these

  13. Incorporating two different chromophores onto a silicon atom: the crystal structure and photophysical properties of 9-{4-[(9,9-dimethyl-9H-fluoren-2-yl)dimethylsilyl]phenyl}-9H-carbazole.

    Science.gov (United States)

    Lee, Ah-Rang; Han, Won-Sik

    2015-03-01

    The crystal structure of the title bifunctional silicon-bridged compound, C(35)H(31)NSi, (I), has been determined. The compound crystallizes in the centrosymmetric space group P2(1)/c. In the crystal structure, the pairs of aryl rings in the two different chromophores, i.e. 9-phenyl-9H-carbazole and 9,9-dimethyl-9H-fluorene, are positioned orthogonally. In the crystal packing, no classical hydrogen bonding is observed. UV-Vis absorption and fluorescence emission spectra show that the central Si atom successfully breaks the electronic conjugation between the two different chromophores, and this was further analysed by density functional theory (DFT) calculations.

  14. Particle-size distribution and packing fraction of geometric random packings

    NARCIS (Netherlands)

    Brouwers, H.J.H.

    2006-01-01

    This paper addresses the geometric random packing and void fraction of polydisperse particles. It is demonstrated that the bimodal packing can be transformed into a continuous particle-size distribution of the power law type. It follows that a maximum packing fraction of particles is obtained when t

  15. Multilayer Photonic Crystal for Spectral Narrowing of Emission

    Directory of Open Access Journals (Sweden)

    Zhanfang LIU

    2017-08-01

    Full Text Available Multilayer colloidal crystal has been prepared by the layer-by-layer deposition of silica microspheres on a glass slide. Each layer is a slab consisting of a fcc close-packed colloidal arrays. By properly choosing the sizes of spheres, the whole spectral feature of multilayer colloidal crystal can be tuned. Here, we engineered a multilayer superlattice structure with an effective passband between two stop bands. This gives a strong narrowing effect on emission spectrum. With the stop bands at the shortwave and longwave edges of emission spectrum, the passband in the central wavelength region can be regarded as a strong decrease of suppression effect and enhancement of a narrow wavelength region of emission. The spectral narrowing modification effect of suitably engineered colloidal crystals shows up their importance in potential application as optical filters and lasing devices.DOI: http://dx.doi.org/10.5755/j01.ms.23.3.16320

  16. On maximum cycle packings in polyhedral graphs

    Directory of Open Access Journals (Sweden)

    Peter Recht

    2014-04-01

    Full Text Available This paper addresses upper and lower bounds for the cardinality of a maximum vertex-/edge-disjoint cycle packing in a polyhedral graph G. Bounds on the cardinality of such packings are provided, that depend on the size, the order or the number of faces of G, respectively. Polyhedral graphs are constructed, that attain these bounds.

  17. BIPP (BISMUTH IODINE PARAFFINE PASTE PACK REVISITED

    Directory of Open Access Journals (Sweden)

    Balasubramanian Thiagarajan

    2011-09-01

    Full Text Available This review article takes a new look at the use of BIPP pack following nasal and ear surgeries. It lists the advantages and pitfalls of using this packing material. Pubmed search revealed very little material on this topic hence I compiled existing data to bring out an article.

  18. Meromorphic Vector Fields and Circle Packings

    DEFF Research Database (Denmark)

    Dias, Kealey

    to structurally stable vector fields, there is an underlying dynamically defined triangulation of the plane. Circle packings are a means to realize such a given combinatorial structure. About 20 years ago, W. Thurston suggested applying circle packings to obtain approximations to Riemann mappings. This gave rise...

  19. Improved lower bound for online strip packing

    NARCIS (Netherlands)

    Harren, Rolf; Kern, Walter

    2012-01-01

    In the two-dimensional strip packing problem a number of rectangles have to be packed without rotation or overlap into a strip such that the height of the strip used is minimal. The width of the rectangles is bounded by 1 and the strip has width 1 and infinite height. We study the online version of

  20. 7 CFR 29.1048 - Packing.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing. 29.1048 Section 29.1048 Agriculture Regulations of the Department of Agriculture AGRICULTURAL MARKETING SERVICE (Standards, Inspections, Marketing... Type 92) § 29.1048 Packing. A lot of tobacco consisting of a number of packages submitted as...

  1. 7 CFR 29.6031 - Packing.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing. 29.6031 Section 29.6031 Agriculture Regulations of the Department of Agriculture AGRICULTURAL MARKETING SERVICE (Standards, Inspections, Marketing... INSPECTION Standards Definitions § 29.6031 Packing. A lot of tobacco consisting of a number of...

  2. 7 CFR 29.3538 - Packing.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing. 29.3538 Section 29.3538 Agriculture Regulations of the Department of Agriculture AGRICULTURAL MARKETING SERVICE (Standards, Inspections, Marketing... Type 95) § 29.3538 Packing. A lot of tobacco consisting of a number of packages submitted as...

  3. Difference packing arrays and systematic authentication codes

    Institute of Scientific and Technical Information of China (English)

    2004-01-01

    In this paper, a type of combinatorial design (called difference packing array)is proposed and used to give a construction of systematic authentication codes. Taking advantage of this construction, some new series of systematic authentication codes are obtainable in terms of existing difference packing arrays.

  4. 7 CFR 29.2541 - Packing.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing. 29.2541 Section 29.2541 Agriculture Regulations of the Department of Agriculture AGRICULTURAL MARKETING SERVICE (Standards, Inspections, Marketing...-Cured Tobacco (u.s. Types 22, 23, and Foreign Type 96) § 29.2541 Packing. A lot of tobacco consisting...

  5. 7 CFR 29.3048 - Packing.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing. 29.3048 Section 29.3048 Agriculture Regulations of the Department of Agriculture AGRICULTURAL MARKETING SERVICE (Standards, Inspections, Marketing... Packing. A lot of tobacco consisting of a number of packages submitted as one definite unit for...

  6. 7 CFR 29.2289 - Packing.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Packing. 29.2289 Section 29.2289 Agriculture Regulations of the Department of Agriculture AGRICULTURAL MARKETING SERVICE (Standards, Inspections, Marketing... Packing. A lot of tobacco consisting of a number of packages submitted as one definite unit for...

  7. Pack formation in cycling and orienteering.

    Science.gov (United States)

    Ackland, G J; Butler, D

    2001-09-13

    In cycling and orienteering competitions, competitors can become bunched into packs, which may mask an individual's true ability. Here we model this process with a view to determining when competitors' times are determined more by others than by their own ability. Our results may prove useful in helping to stage events so that pack formation can be avoided.

  8. Monitoring three-dimensional packings in microgravity.

    NARCIS (Netherlands)

    Yu, Peidong; Frank-Richter, Stefan; Börngen, Alexander; Sperl, Matthias

    2014-01-01

    We present results from experiments with granular packings in three dimensions in microgravity as realized on parabolic flights. Two different techniques are employed to monitor the inside of the packings during compaction: (1) X-ray radiography is used to measure in transmission the integrated fluc

  9. On contact numbers in random rod packings

    NARCIS (Netherlands)

    Wouterse, A.; Luding, Stefan; Philipse, A.P.

    2009-01-01

    Random packings of non-spherical granular particles are simulated by combining mechanical contraction and molecular dynamics, to determine contact numbers as a function of density. Particle shapes are varied from spheres to thin rods. The observed contact numbers (and packing densities) agree well

  10. 7 CFR 51.1217 - Standard pack.

    Science.gov (United States)

    2010-01-01

    ... be ring faced and tightly packed with sufficient bulge to prevent any appreciable movement of the... the box. (d) Peaches packed in other type boxes such as wire-bound boxes and fiber-board boxes may be... than 10 percent of the packages in any lot may not meet these requirements. (i) “Well filled”...

  11. Crystallization of Self-Propelled Hard Discs

    Science.gov (United States)

    Briand, G.; Dauchot, O.

    2016-08-01

    We experimentally study the crystallization of a monolayer of vibrated discs with a built-in polar asymmetry, a model system of active liquids, and contrast it with that of vibrated isotropic discs. Increasing the packing fraction ϕ , the quasicontinuous crystallization reported for isotropic discs is replaced by a transition, or a crossover, towards a "self-melting" crystal. Starting from the liquid phase and increasing the packing fraction, clusters of dense hexagonal-ordered packed discs spontaneously form, melt, split, and merge, leading to a highly intermittent and heterogeneous dynamics. For a packing fraction larger than ϕ*, a few large clusters span the system size. The cluster size distribution is monotonically decreasing for ϕ ϕ*, and is a power law at the transition. The system is, however, never dynamically arrested. The clusters permanently melt from place to place, forming droplets of an active liquid which rapidly propagate across the system. This self-melting crystalline state subsists up to the highest possible packing fraction, questioning the stability of the crystal for active discs unless it is at ordered close packing.

  12. Synthesis, crystal structure, Hirshfeld surface analysis, electronic structure through DFT study and fluorescence properties of a new anthracene based organic tecton

    Science.gov (United States)

    Pal, Nilasish; Singha, Debabrata; Jana, Atish Dipankar

    2017-10-01

    A new organic molecule 9,10-bis((2-(pyridin-2-yl)-1H-imidazol-1-yl)methyl)anthracene (APIM) has been synthesized. Crystal structure analysis of the molecular solid reveals that CH⋯π and π⋯π interactions are the molecular packing forces in the solid state. Thermal analysis of the molecular solid shows relatively higher decomposition temperature of the crystalline molecular solid that correlates well with the cooperative nature of CH⋯π and π⋯π interactions. Density Functional Theory (DFT) optimized structure of the molecule closely correlates with that found in the crystal. DFT optimizations also lead to the similar CH⋯π and π⋯π interaction motifs that are found within the crystal. Hirshfeld surface analysis provides detailed insight into the relative importance of various weak forces in the molecular packing. Study of the fluorescence behavior of the molecules shows quenching in the presence of metal ions.

  13. Dissecting the roles of local packing density and longer-range effects in protein sequence evolution

    CERN Document Server

    Shahmoradi, Amir

    2015-01-01

    What are the structural determinants of protein sequence evolution? A number of site-specific structural characteristics have been proposed, most of which are broadly related to either the density of contacts or the solvent accessibility of individual residues. Most importantly, there has been disagreement in the literature over the relative importance of solvent accessibility and local packing density for explaining site-specific sequence variability in proteins. We show here that this discussion has been confounded by the definition of local packing density. The most commonly used measures of local packing, such as the contact number and the weighted contact number, represent by definition the combined effects of local packing density and longer-range effects. As an alternative, we here propose a truly local measure of packing density around a single residue, based on the Voronoi cell volume. We show that the Voronoi cell volume, when calculated relative to the geometric center of amino-acid side chains, be...

  14. 7 CFR 51.2840 - Export packing requirements.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Export packing requirements. 51.2840 Section 51.2840...) Export Packing Requirements § 51.2840 Export packing requirements. Onions specified as meeting Export Packing Requirements shall be packed in containers having a net capacity of 25 kilograms (approximately...

  15. Frac-and-pack stimulation: Application, design, and field experience

    Energy Technology Data Exchange (ETDEWEB)

    Roodhart, L.P.; Fokker, P.A.; Davies, D.R.; Shlyapobersky, J.; Wong, G.K.

    1994-03-01

    This paper discusses the criteria for selecting wells to be frac-and-packed. The authors show how systematic study of the inflow performance can be used to assess the potential of frac-and-packed wells, to identify the controlling factors, and to optimize design parameters. They also show that fracture conductivity is often the key to successful treatment. This conductivity depends largely on proppant size; formation permeability damage around the created fracture has less effect. Appropriate allowance needs to be made for flow restrictions caused by the presence of the perforations, partial penetration, and non-Darcy effects. They describe the application of the overpressure-calibrated hydraulic fracture model in frac-and-pack treatment design, and discuss some operational considerations with reference to field examples. The full potential of this promising new completion method can be achieved only if the design is tailored to the individual well. This demands high-quality input data, which can be obtained only from a calibration test. This paper presents their strategy for frac-and-pack design, drawing on examples from field experience. They also point out several areas that the industry needs to address, such as the sizing of proppant in soft formations and the interaction between fracturing fluids and resin in resin-coated proppant.

  16. Efficiency of various lattices from hard ball to soft ball: theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulation.

    Science.gov (United States)

    Li, Youyong; Lin, Shiang-Tai; Goddard, William A

    2004-02-18

    Self-assembled supramolecular organic liquid crystal structures at nanoscale have potential applications in molecular electronics, photonics, and porous nanomaterials. Most of these structures are formed by aggregation of soft spherical supramolecules, which have soft coronas and overlap each other in the packing process. Our main focus here is to study the possible packing mechanisms via molecular dynamics simulations at the atomistic level. We consider the relative stability of various lattices packed by the soft dendrimer balls, first synthesized and characterized by Percec et al. (J. Am. Chem. Soc. 1997, 119, 1539) with different packing methods. The dendrons, which form the soft dendrimer balls, have the character of a hard aromatic region from the point of the cone to the edge with C(12) alkane "hair". After the dendrons pack into a sphere, the core of the sphere has the hard aromatic groups, while the surface is covered with the C(12) alkane "hair". In our studies, we propose three ways to organize the hair on the balls, Smooth/Valentino balls, Sticky/Einstein balls, and Asymmetric/Punk balls, which lead to three different packing mechanisms, Slippery, Sticky, and Anisotropic, respectively. We carry out a series of molecular dynamics (MD) studies on three plausible crystal structures (A15, FCC, and BCC) as a function of density and analyze the MD based on the vibrational density of state (DoS) method to extract the enthalpy, entropy, and free energies of these systems. We find that anisotropic packed A15 is favored over FCC, BCC lattices. Our predicted X-ray intensities of the best structures are in excellent agreement with experiment. "Anisotropic ball packing" proposed here plays an intermediate role between the enthalpy-favored "disk packing" and entropy-favored "isotropic ball packing", which explains the phase transitions at different temperatures. Free energies of various lattices at different densities are essentially the same, indicating that the

  17. An experimental comparison of some heuristics for cardinality constrained bin packing problem

    Directory of Open Access Journals (Sweden)

    Maja Remic

    2012-01-01

    Full Text Available Background: Bin packing is an NPhard optimization problem of packing items of given sizes into minimum number of capacitylimited bins. Besides the basic problem, numerous other variants of bin packing exist. The cardinality constrained bin packing adds an additional constraint that the number of items in a bin must not exceed a given limit Nmax. Objectives: Goal of the paper is to present a preliminary experimental study which demostrates adaptations of the new algorithms to the general cardinality constrained bin packing problem. Methods/Approach: Straightforward modifications of First Fit Decreasing (FFD, Refined First Fit (RFF and the algorithm by Zhang et al. for the bin packing problem are compared to four cardinality constrained bin packing problem specific algorithms on random lists of items with 0%, 10%, 30% and 50% of large items. The behaviour of all algorithms when cardinality constraint Nmax increases is also studied. Results: Results show that all specific algorithms outperform the general algorithms on lists with low percentage of big items. Conclusions: One of the specific algorithms performs better or equally well even on lists with high percentage of big items and is therefore of significant interest. The behaviour when Nmax increases shows that specific algorithms can be used for solving the general bin packing problem as well.

  18. Structural Elucidation of α-Cyclodextrin-Succinic Acid Pseudo Dodecahydrate: Expanding the Packing Types of α-Cyclodextrin Inclusion Complexes

    Directory of Open Access Journals (Sweden)

    Sofiane Saouane

    2015-12-01

    Full Text Available This paper reports a new packing type of α-cyclodextrin inclusion complexes, obtained here with succinic acid under low-temperature crystallization conditions. The structure of the 1:1 complex is characterized by heavy disorder of the guest, the solvent, and part of the host. The crystal packing belongs to the known channel-type structure; the basic structural unit is composed of cyclodextrin trimers, as opposed to the known isolated molecular or dimeric constructs, packed along the c-axis. Each trimer is made of crystallographically independent molecules assembled in a stacked vase-like cluster. A multi-temperature single-crystal X-ray diffraction analysis reveals the presence of dynamic disorder.

  19. Random-close packing limits for monodisperse and polydisperse hard spheres.

    Science.gov (United States)

    Baranau, Vasili; Tallarek, Ulrich

    2014-06-07

    We investigate how the densities of inherent structures, which we refer to as the closest jammed configurations, are distributed for packings of 10(4) frictionless hard spheres. A computational algorithm is introduced to generate closest jammed configurations and determine corresponding densities. Closest jamming densities for monodisperse packings generated with high compression rates using Lubachevsky-Stillinger and force-biased algorithms are distributed in a narrow density range from φ = 0.634-0.636 to φ≈ 0.64; closest jamming densities for monodisperse packings generated with low compression rates converge to φ≈ 0.65 and grow rapidly when crystallization starts with very low compression rates. We interpret φ≈ 0.64 as the random-close packing (RCP) limit and φ≈ 0.65 as a lower bound of the glass close packing (GCP) limit, whereas φ = 0.634-0.636 is attributed to another characteristic (lowest typical, LT) density φLT. The three characteristic densities φLT, φRCP, and φGCP are determined for polydisperse packings with log-normal sphere radii distributions.

  20. Consumer perceptions of cigarette pack design in France: a comparison of regular, limited edition and plain packaging.

    Science.gov (United States)

    Gallopel-Morvan, Karine; Moodie, Crawford; Hammond, David; Eker, Figen; Beguinot, Emmanuelle; Martinet, Yves

    2012-09-01

    In the face of comprehensive bans on the marketing of tobacco products, packaging has become an increasingly important promotional tool for the tobacco industry. A ban on the use of branding on tobacco packaging, known as 'plain' packaging, has emerged as a promising regulatory strategy. The current study sought to examine perceptions of cigarette packaging among adults in France. Adult smokers and non-smokers (N=836) were surveyed using computer-assisted personal interviewing to assess perceptions of pack design by comparing 'regular' branded packs and 'limited edition' packs (with novel designs or innovations) with 'plain' versions of these packs with all branding, including colour, removed. Plain packs (PP) were less likely than regular packs, and particularly limited edition packs, to be considered attractive, attention grabbing and likely to motivate youth purchase. PPs were also rated as the most effective in convincing non-smokers not to start and smokers to reduce consumption and quit. Logistic regression showed that smokers motivated to quit, in comparison to smokers not motivated to quit, were significantly more likely to consider the PPs as the packs most likely to motivate cessation. Novel cigarette packaging, in the form of limited edition packs, had the highest ratings of consumer appeal, ahead of regular branded packs and also PPs. Interestingly, PPs were perceived to be the packs most likely to promote cessation among those adults with quitting intentions. Plain packaging, therefore, may be a means of helping existing adult smokers motivated to quit to do so.

  1. Hawking Colloquium Packed CERN Auditoriums

    CERN Multimedia

    2006-01-01

    Stephen Hawking's week long visit to CERN included an 'exceptional CERN colloquium' which filled six auditoriums. Stephen Hawking during his visit to the ATLAS experiment. Stephen Hawking, Lucasian Professor of Cambridge University, visited the Theory Unit of the Physics Department from 24 September to 1 October 2006. As part of his visit, he gave two lectures in the main auditorium - a theoretical seminar on 'The Semi-Classical Birth of The Universe', attended by about 120 specialists; and a colloquium titled 'The Origin of The Universe'. As a key public figure in theoretical physics, his presence was eagerly awaited on both occasions. Those who wanted to attend the colloquium had to arrive early and be equipped with plenty of patience. An hour before it was due to begin, the 400 capacity of the main auditorium was already full. The lecture, simultaneously broadcast to five other fully packed CERN auditoriums, was attended by an estimated total of 850. Stephen Hawking attracted a large CERN crowd, filling ...

  2. Topological aspects of lanthanide-adipate-aqua compounds: Close packed and open framework structures

    Science.gov (United States)

    Chowdhuri, Durga Sankar; Kumar Jana, Swapan; Hazari, Debdoot; Zangrando, Ennio; Dalai, Sudipta

    2013-07-01

    A search in the Cambridge Structural Database (CSD) for lanthanide complexes with adipate [OOC(CH2)4COO]2- and aqua ligands retrieved a fair number of compounds. To this dataset a new lanthanum metal-organic framework, {[La2(adip)3(H2O)2] (1) (adipH2=adipic acid), synthesised and structurally characterized in these labs, was included. The crystal structures of these coordination polymers, of general formulation [Ln2(adip)3(H2O)x], exhibit a variety of topologies and dimensionality, which were clustered in different classes and described in detail. It was explored that the majority of these evidences the presence of metal chains or dinuclear Ln2 entities (separated in both cases by 4.0-4.8 Å), where lanthanide ions are differently connected by carboxylate groups with chelating or oxygen-bridging mode. The different amount of coordinated water molecules appear to affect the solid state networks. Moreover the crystal packing of these compounds shows peculiar aspects and examples were reported in the literature where the long alkyl chain of adipate connectors give rise to interpenetrated structures, or to porous material where lattice water or neutral larger molecules are clathrated.

  3. A method for dense packing discovery

    CERN Document Server

    Kallus, Yoav; Gravel, Simon

    2010-01-01

    The problem of packing a system of particles as densely as possible is foundational in the field of discrete geometry and is a powerful model in the material and biological sciences. As packing problems retreat from the reach of solution by analytic constructions, the importance of an efficient numerical method for conducting de novo (from-scratch) searches for dense packings becomes crucial. In this paper, we use the divide and concur framework to develop a general search method for the solution of periodic constraint problems, and we apply it to the discovery of dense periodic packings. An important feature of the method is the integration of the unit cell parameters with the other packing variables in the definition of the configuration space. The method we present led to improvements in the densest-known tetrahedron packing which are reported in [arXiv:0910.5226]. Here, we use the method to reproduce the densest known lattice sphere packings and the best known lattice kissing arrangements in up to 14 and ...

  4. Equilibrium crystal phases of triblock Janus colloids

    Science.gov (United States)

    Reinhart, Wesley F.; Panagiotopoulos, Athanassios Z.

    2016-09-01

    Triblock Janus colloids, which are colloidal spheres decorated with attractive patches at each pole, have recently generated significant interest as potential building blocks for functional materials. Their inherent anisotropy is known to induce self-assembly into open structures at moderate temperatures and pressures, where they are stabilized over close-packed crystals by entropic effects. We present a numerical investigation of the equilibrium phases of triblock Janus particles with many different patch geometries in three dimensions, using Monte Carlo simulations combined with free energy calculations. In all cases, we find that the free energy difference between crystal polymorphs is less than 0.2 kBT per particle. By varying the patch fraction and interaction range, we show that large patches stabilize the formation of structures with four bonds per patch over those with three. This transition occurs abruptly above a patch fraction of 0.30 and has a strong dependence on the interaction range. Furthermore, we find that a short interaction range favors four bonds per patch, with longer range increasingly stabilizing structures with only three bonds per patch. By quantifying the effect of patch geometry on the stability of the equilibrium crystal structures, we provide insights into the fundamental design rules for constructing complex colloidal crystals.

  5. Destabilization of confined granular packings due to fluid flow

    Science.gov (United States)

    Monloubou, Martin; Sandnes, Bjørnar

    2016-04-01

    Fluid flow through granular materials can cause fluidization when fluid drag exceeds the frictional stress within the packing. Fluid driven failure of granular packings is observed in both natural and engineered settings, e.g. soil liquefaction and flowback of proppants during hydraulic fracturing operations. We study experimentally the destabilization and flow of an unconsolidated granular packing subjected to a point source fluid withdrawal using a model system consisting of a vertical Hele-Shaw cell containing a water-grain mixture. The fluid is withdrawn from the cell at a constant rate, and the emerging flow patterns are imaged in time-lapse mode. Using Particle Image Velocimetry (PIV), we show that the granular flow gets localized in a narrow channel down the center of the cell, and adopts a Gaussian velocity profile similar to those observed in dry grain flows in silos. We investigate the effects of the experimental parameters (flow rate, grain size, grain shape, fluid viscosity) on the packing destabilization, and identify the physical mechanisms responsible for the observed complex flow behaviour.

  6. Frustration and single crystal morphology of isotactic poly(2-vinylpyridine)

    NARCIS (Netherlands)

    Okihara, T; Cartier, L; van Ekenstein, GORA; Lotz, B

    1999-01-01

    The crystal structure of isotactic poly(2-vinylpyridine) (iP2VP) established in 1977 by Puterman et al. is shown to conform to a recently proposed frustrated packing scheme which involves three isochiral three-fold helices packed in a trigonal unit-cell, and observed in a number of polymers and biop

  7. Integral packing of trees and branchings

    Energy Technology Data Exchange (ETDEWEB)

    Trubin, V.A.

    1995-09-01

    This article continues the discussion of the author`s results on strictly polynomial algorithms for network strength problems (it is assumed that the reader is familiar with the previous publications). It considers the problem of optimal integral packing of spanning trees in a graph and proposes a strictly polynomial algorithm for the solution of this problem. The spanning tree packing and network covering algorithms described produce noninteger solutions. However, the Tutte-Nash-Williams theorem provides a good characterization for the solution of the corresponding problems for trees with integral cardinalities. Interger solutions can be obtained by Cunningham`s general algorithm, which produces an integer solution for the problem of packing of bases of a polymatroid polyhedron. This algorithm, however, is characterized by high time complexity. Moreover, the number of packed bases (in our case, spanning trees) in Seriver`s modification is double the theoretical minimum. In this paper, we apply the results to propose on O(n{sup 2} mp) algorithm for the problem of integral packing of spanning trees, where n and m respectively are the number of vertices and edges in the graph G and p is the time complexity of the maximum flow problem on G. The algorithm constructs a basis solution, so that the optimal solution contains a minimum number of spanning trees of nonzero cardinalities. In other words, the number of nonzero components forming the optimal packing does not exceed n. The proposed algorithm is easily modified for the solution of problems of minimum integral packing and covering described elswhere, and its elaboration for the present case is left to the reader. The spanning tree packing problem is transformed into a similar problem for digraphs, specifically, the problem of packing branchings into a given digraph with a distinguished root. A good characterization of this problem is provided by the Edmonds theorem.

  8. Modular vaccine packaging increases packing efficiency.

    Science.gov (United States)

    Norman, Bryan A; Rajgopal, Jayant; Lim, Jung; Gorham, Katrin; Haidari, Leila; Brown, Shawn T; Lee, Bruce Y

    2015-06-17

    Within a typical vaccine supply chain, vaccines are packaged into individual cylindrical vials (each containing one or more doses) that are bundled together in rectangular "inner packs" for transport via even larger groupings such as cold boxes and vaccine carriers. The variability of vaccine inner pack and vial size may hinder efficient vaccine distribution because it constrains packing of cold boxes and vaccine carriers to quantities that are often inappropriate or suboptimal in the context of country-specific vaccination guidelines. We developed in Microsoft Excel (Microsoft Corp., Redmond, WA) a spreadsheet model that evaluated the impact of different packing schemes for the Benin routine regimen plus the introduction of the Rotarix vaccine. Specifically, we used the model to compare the current packing scheme to that of a proposed modular packing scheme. Conventional packing of a Dometic RCW25 that aims to maximize fully-immunized children (FICs) results in 123 FICs and a packing efficiency of 81.93% compared to a maximum of 155 FICs and 94.1% efficiency for an alternative modular packaging system. Our analysis suggests that modular packaging systems could offer significant advantages over conventional vaccine packaging systems with respect to space efficiency and potential FICs, when they are stored in standard vaccine carrying devices. This allows for more vaccines to be stored within the same volume while also simplifying the procedures used by field workers to pack storage devices. Ultimately, modular packaging systems could be a simple way to help increase vaccine coverage worldwide. Copyright © 2015. Published by Elsevier Ltd.

  9. Analysis of liquid crystal properties for photonic crystal fiber devices

    DEFF Research Database (Denmark)

    Weirich, Johannes; Lægsgaard, Jesper; Wei, Lei;

    2009-01-01

    We analyze the bandgap structure of Liquid Crystal infiltrated Photonic Crystal Fibers depending on the parameters of the Liquid Crystals by means of finite element simulations. For a biased Liquid Crystal Photonic Crystal Fiber, we show how the tunability of the bandgap position depends on the L...

  10. Slanted stacking faults and persistent face centered cubic crystal growth in sedimentary colloidal hard sphere crystals

    NARCIS (Netherlands)

    Hilhorst, J.; Wolters, J. R.; Petukhov, A.V.

    2010-01-01

    Hard sphere crystal growth is a delicate interplay between kinetics and thermodynamics, where the former is commonly thought to favour a random hexagonal close packed structure and the latter leads to a face centered cubic crystal. In this article, we discuss the influence of slanted stacking faults

  11. A Novel Quantum Inspired Cuckoo Search Algorithm for Bin Packing Problem

    Directory of Open Access Journals (Sweden)

    Abdesslem Layeb

    2012-05-01

    Full Text Available The Bin Packing Problem (BPP is one of the most known combinatorial optimization problems. This problem consists to pack a set of items into a minimum number of bins. There are several variants of this problem; the most basic problem is the one-dimensional bin packing problem (1-BPP. In this paper, we present a new approach based on the quantum inspired cuckoo search algorithm to deal with the 1-BPP problem. The contribution consists in defining an appropriate quantum representation based on qubit representation to represent bin packing solutions. The second contribution is proposition of a new hybrid quantum measure operation which uses first fit heuristic to pack no filled objects by the standard measure operation. The obtained results are very encouraging and show the feasibility and effectiveness of the proposed approach.

  12. A Recursive Formulation of Cholesky Factorization of a Matrix in Packed Storage Format

    DEFF Research Database (Denmark)

    Andersen, Bjarne Stig; Gustavson, Fred; Wasniewski, Jerzy

    2001-01-01

    A new compact way to store a symmetric or triangular matrix called RPF for Recursive Packed Format is fully described. Novel ways to transform RPF to and from standard packed format are included. A new algorithm, called RPC for Recursive Packed Cholesky that operates on the RPF format is presented...... matrix. Second, RPC gives a level-3 implementation of Cholesky factorization whereas standard packed implementations are only level 2. Hence, the performance of our RPC implementation is decidedly superior. Third, unlike fixed block size algorithms, RPC requires no block size tuning parameter. We present...... performance measurements on several current architectures that demonstrate improvements over the traditional packed routines. Also SMP parallel computations on the IBM SMP computer are made. The graphs that are attached in the appendix of the paper, show that the RPC algorithms are superior by a factor...

  13. Effects of hydrodynamic interaction on random adhesive loose packings of micron-sized particles

    Directory of Open Access Journals (Sweden)

    Liu Wenwei

    2017-01-01

    Full Text Available Random loose packings of monodisperse spherical micron-sized particles under a uniform flow field are investigated via an adhesive discrete-element method with the two-way coupling between the particles and the fluid. Characterized by a dimensionless adhesion parameter, the packing fraction follows the similar law to that without fluid, but results in larger values due to the hydrodynamic compression. The total pressure drop through the packed bed shows a critical behaviour at the packing fraction of ϕ ≈ 0.22 in the present study. The normalized permeability of the packed bed for different parameters increases with the increase of porosities and is also in consistent with the Kozeny-Carman equation.

  14. Effects of hydrodynamic interaction on random adhesive loose packings of micron-sized particles

    Science.gov (United States)

    Liu, Wenwei; Tao, Ran; Chen, Sheng; Zhang, Huang; Li, Shuiqing

    2017-06-01

    Random loose packings of monodisperse spherical micron-sized particles under a uniform flow field are investigated via an adhesive discrete-element method with the two-way coupling between the particles and the fluid. Characterized by a dimensionless adhesion parameter, the packing fraction follows the similar law to that without fluid, but results in larger values due to the hydrodynamic compression. The total pressure drop through the packed bed shows a critical behaviour at the packing fraction of ϕ ≈ 0.22 in the present study. The normalized permeability of the packed bed for different parameters increases with the increase of porosities and is also in consistent with the Kozeny-Carman equation.

  15. A honeycomb-tube packing medium and its application to column flotation

    Institute of Scientific and Technical Information of China (English)

    ZHANG Min; SHI Chang-sheng; LIU Jiong-tian; ZHAI Ai-feng

    2009-01-01

    We address problems in the development of large-scale flotation columns that use short cylinders. As a starting point, we investigated the packing medium to identify a highly efficient internal packing for the flotation column. The chosen packing was a honeycomb structure with an aperture diameter of 80 mm, a web thickness of 0.80 mm, a film height of 1000 mm, packed into a 400 mm diameter space, which completely filled the vessel at optimal cost. The column consisted of a modular ring of single-hole hexagonal honeycomb tube packing made from atactic polyproplene (PP-R). The packing was tested in a cyclonic, static mi-cro-bubble flotation column. Computational fluid dynamic modeling was used to analyze the flotation fluid in a honeycomb tube packed flotation column. Our results show that the fluid axial movement was maximized and that the transverse fluid velocities were zero in the vicinity of axial flow. Using the honeycomb tube packing for copper sulfide flotation we observed that the average concentration in the product was increased to 25.41%, from an average feed concentration of 0.729%, with an average recovery of 92.92%. The demands of on-site industrial production were met.

  16. AFPTAS results for common variants of bin packing: A new method to handle the small items

    CERN Document Server

    Epstein, Leah

    2009-01-01

    We consider two well-known natural variants of bin packing, and show that these packing problems admit asymptotic fully polynomial time approximation schemes (AFPTAS). In bin packing problems, a set of one-dimensional items of size at most 1 is to be assigned (packed) to subsets of sum at most 1 (bins). It has been known for a while that the most basic problem admits an AFPTAS. In this paper, we develop methods that allow to extend this result to other variants of bin packing. Specifically, the problems which we study in this paper, for which we design asymptotic fully polynomial time approximation schemes, are the following. The first problem is "Bin packing with cardinality constraints", where a parameter k is given, such that a bin may contain up to k items. The goal is to minimize the number of bins used. The second problem is "Bin packing with rejection", where every item has a rejection penalty associated with it. An item needs to be either packed to a bin or rejected, and the goal is to minimize the nu...

  17. Visual nesting system for irregular cutting-stock problem based on rubber band packing algorithm

    Directory of Open Access Journals (Sweden)

    Xiaoping Liao

    2016-05-01

    Full Text Available This article deals with the packing problem of irregular items allocated into a rectangular sheet to minimize the waste. Conventional solution is not visual during the packing process. It obtains a reasonable and relatively satisfactory solution between the nesting time and nesting solution. This article adopts a physical method that uses rubber band packing algorithm to simulate a rubber band wrapping those packing irregular items. The simulation shows a visual and fast packing process. The resultant rubber band force is applied in the packing items to translate, rotate, and slide them to make the area decrease and obtain a high packing density. An improved analogy QuickHull algorithm is presented to obtain extreme points of rubber band convex hull. An adaptive module could set a variable rubber band force and a variable time step to make a proper convergence and no intersection. A quick convex decomposition method is used to solve the problem of concave polygon. A plural vector expression approach is adopted to calculate the resultant vector of the rubber band force. Several cases are compared with the benchmark problems to prove rubber band packing algorithm performance.

  18. Frustrated polymer crystal structures

    Science.gov (United States)

    Lotz, B.; Strasbourg, 67083

    1997-03-01

    Several crystal structures or polymorphs of chiral or achiral polymers and biopolymers with three fold conformation of the helix have been found to conform to a common and -with one exception(Puterman, M. et al, J. Pol. Sci., Pol. Phys. Ed., 15, 805 (1977))- hitherto unsuspected packing scheme. The trigonal unit-cell contains three isochiral helices; the azimuthal setting of one helix differs significantly from that of the other two, leading to a so-called frustrated packing scheme, in which the environment of conformationally identical helices differs. Two variants of the frustrated scheme are analyzed. Similarities with frustrated two dimensional magnetic systems are underlined. Various examples of frustration in polymer crystallography are illustrated via the elucidation or reinterpretation of crystal phases or polymorphs of polyolefins, polyesters, cellulose derivatives and polypeptides. Structural manifestations (including AFM evidence) and morphological consequences of frustration are presented, which help diagnose the existence of this original packing of polymers.(Work done with L. Cartier, D. Dorset, S. Kopp, T. Okihara, M. Schumacher, W. Stocker.)

  19. High performance liquid chromatography column packings with deliberately broadened particle size distribution: relation between column performance and packing structure.

    Science.gov (United States)

    Liekens, Anuschka; Billen, Jeroen; Sherant, Ron; Ritchie, Harald; Denayer, Joeri; Desmet, Gert

    2011-09-23

    The effect of the addition of 25%, 50% and 75% (weight percent, wt%) of larger particles (resp. 3 and 5 μm) to a commercial batch of 1.9 μm particles has been investigated as an academic exercise to study the effects of particle size distribution on the kinetic performance of packed bed columns in a magnified way. Comparing the performance of the different mixtures in a kinetic plot, it could be irrefutably shown that the addition of larger particles to a commercial batch of small particles cannot be expected to lead to an improved kinetic performance. Whereas the addition of 25 wt% of larger particles still only has a minor negative effect, a significantly deteriorated performance is obtained when 50 or 75 wt% of larger particles are added. In this case, separation impedance number increases up to 200% were observed. Studying the packing structure through computational packing simulations, together with the experimental determination of the external porosity, helped in understanding the obtained results. This showed that small particles tend to settle in the flow-through pores surrounding the larger particles, leading to very high packing densities (external porosities as low as 32% were observed) and also negatively influencing the column permeability as well as the band broadening (because of the broadened flow-through pore size range).

  20. Effect of long-range repulsive Coulomb interactions on packing structure of adhesive particles.

    Science.gov (United States)

    Chen, Sheng; Li, Shuiqing; Liu, Wenwei; Makse, Hernán A

    2016-02-14

    The packing of charged micron-sized particles is investigated using discrete element simulations based on adhesive contact dynamic model. The formation process and the final obtained structures of ballistic packings are studied to show the effect of interparticle Coulomb force. It is found that increasing the charge on particles causes a remarkable decrease of the packing volume fraction ϕ and the average coordination number 〈Z〉, indicating a looser and chainlike structure. Force-scaling analysis shows that the long-range Coulomb interaction changes packing structures through its influence on particle inertia before they are bonded into the force networks. Once contact networks are formed, the expansion effect caused by repulsive Coulomb forces are dominated by short-range adhesion. Based on abundant results from simulations, a dimensionless adhesion parameter Ad*, which combines the effects of the particle inertia, the short-range adhesion and the long-range Coulomb interaction, is proposed and successfully scales the packing results for micron-sized particles within the latest derived adhesive loose packing (ALP) regime. The structural properties of our packings follow well the recent theoretical prediction which is described by an ensemble approach based on a coarse-grained volume function, indicating some kind of universality in the low packing density regime of the phase diagram regardless of adhesion or particle charge. Based on the comprehensive consideration of the complicated inter-particle interactions, our findings provide insight into the roles of short-range adhesion and repulsive Coulomb force during packing formation and should be useful for further design of packings.

  1. Hard, soft, and sticky spheres for dynamical studies of disordered colloidal packings

    Science.gov (United States)

    Gratale, Matthew Daniel

    This thesis describes experiments which explore the role of interparticle interactions as a means to alter, and control, the properties of dense colloidal packings. The first set of experiments studied phonon modes in two-dimensional colloidal crystals composed of soft microgel particles with hard polystyrene particle dopants distributed randomly on the triangular lattice. By mixing hard and soft spheres we obtain close-packed lattices of spheres with random bond strength disorder, textit{i.e.,} the effective springs coupling nearest-neighbors are either very stiff, very soft, or of intermediate stiffness. Video microscopy, particle tracking, and covariance matrix techniques are employed to derive the phonon modes of the corresponding ``shadow'' crystals, thereby enabling us to study how bond strength disorder affects vibrational properties. Hard and soft particles participate equally in low frequency phonon modes, and the samples exhibit Debye-like density of states behavior characteristic of crystals at low frequency. For mid- and high-frequency phonons, the relative participation of hard versus soft particles in each mode is found to vary systematically with dopant concentration. The second set of experiments investigated depletion interaction potentials between micron-size colloidal particles induced by nanometer-scale micelles composed of the surfactant hexaethylene glycol monododecyl ether (C12E6). The strength and range of the depletion interaction is revealed to arise from variations in shape anisotropy of the rod-like surfactant micelles. This shape anisotropy increases with increasing sample temperature. By fitting the colloidal interaction potentials to theoretical models, we extract the rod-like micelle length and shape anisotropy as a function of temperature. This work introduces micelle shape anisotropy as a means to control interparticle interactions in colloidal suspensions, and shows how interparticle depletion potentials of micron-scale objects

  2. Crystal structure of 3-bromo-2-hydroxybenzoic acid

    Directory of Open Access Journals (Sweden)

    Gerhard Laus

    2015-05-01

    Full Text Available Mutual carboxyl–carboxyl O—H...O hydrogen bonds link the molecules of the title compound, C7H5BrO3, into centrosymmetric dimers which display a central R22(8 ring motif. In addition, there is an intramolecular hydroxyl–carboxyl O—H...O interaction present. A comparison with the crystal structures of 59 other substituted derivatives of salicylic acid shows that both the centrosymmetric carboxyl–carboxyl O—H...O dimer and the stacking mode of molecules along the short a axis observed in the title structure are frequent packing motifs in this set.

  3. Consumer preferences for front-of-pack calories labelling

    Science.gov (United States)

    van Kleef, Ellen; van Trijp, Hans; Paeps, Frederic; Fernández-Celemín, Laura

    2008-01-01

    Objective In light of the emerging obesity pandemic, front-of-pack calories labels may be an important tool to assist consumers in making informed healthier food choices. However, there is little prior research to guide key decisions on whether caloric content should be expressed in absolute terms or relative to recommended daily intake, whether it should be expressed in per serving or per 100 g and whether the information should be further brought alive for consumers in terms of what the extra calorie intake implies in relation to activity levels. The present study aimed at providing more insight into consumers’ appreciation of front-of-pack labelling of caloric content of food products and their specific preferences for alternative execution formats for such information in Europe. Design For this purpose, eight executions of front-of-pack calorie flags were designed and their appeal and information value were extensively discussed with consumers through qualitative research in four different countries (Germany, The Netherlands, France and the UK). Results The results show that calories are well-understood and that participants were generally positive about front-of-pack flags, particularly when flags are uniform across products. The most liked flags are the simpler flags depicting only the number of calories per serving or per 100 g, while more complex flags including references to daily needs or exercise and the flag including a phrase referring to balanced lifestyle were least preferred. Some relevant differences between countries were observed. Although participants seem to be familiar with the notion of calories, they do not seem to fully understand how to apply them. Conclusion From the results, managerial implications for the design and implementation of front-of-pack calorie labelling as well as important directions for future research are discussed. PMID:17601362

  4. Random perfect lattices and the sphere packing problem.

    Science.gov (United States)

    Andreanov, A; Scardicchio, A

    2012-10-01

    Motivated by the search for best lattice sphere packings in Euclidean spaces of large dimensions we study randomly generated perfect lattices in moderately large dimensions (up to d=19 included). Perfect lattices are relevant in the solution of the problem of lattice sphere packing, because the best lattice packing is a perfect lattice and because they can be generated easily. Their number, however, grows superexponentially with the dimension, so to get an idea of their properties we propose to study a randomized version of the generating algorithm and to define a random ensemble with an effective temperature in a way reminiscent of a Monte Carlo simulation. We therefore study the distribution of packing fractions and kissing numbers of these ensembles and show how as the temperature is decreased the best known packers are easily recovered. We find that, even at infinite temperature, the typical perfect lattices are considerably denser than known families (like A(d) and D(d)), and we propose two hypotheses between which we cannot distinguish in this paper: one in which they improve the Minkowsky bound φ~2(-(0.84±0.06)d), and a competitor in which their packing fraction decreases superexponentially, namely, φ~d(-ad) but with a very small coefficient a=0.06±0.04. We also find properties of the random walk which are suggestive of a glassy system already for moderately small dimensions. We also analyze local structure of network of perfect lattices conjecturing that this is a scale-free network in all dimensions with constant scaling exponent 2.6±0.1.

  5. Packing of ganglioside-phospholipid monolayers

    DEFF Research Database (Denmark)

    Majewski, J.; Kuhl, T.L.; Kjær, K.

    2001-01-01

    DPPE monolayer and does not distort the hexagonal in-plane unit cell or out-of-plane two-dimensional (2-D) packing compared with a pure DPPE monolayer. The oligosaccharide headgroups were found to extend normally from the monolayer surface, and the incorporation of these glycolipids into DPPE...... monolayers did not affect hydrocarbon tail packing (fluidization or condensation of the hydrocarbon region). This is in contrast to previous investigations of lipopolymer-lipid mixtures, where the packing structure of phospholipid monolayers was greatly altered by the inclusion of lipids bearing hydrophilic...... polymer groups. Indeed, the lack of packing disruptions by the oligosaccharide groups indicates that protein-GM, interactions, including binding, insertion, chain fluidization, and domain formation (lipid rafts), can be studied in 2-D monolayers using scattering techniques....

  6. Geometrical families of mechanically stable granular packings

    Science.gov (United States)

    Gao, Guo-Jie; Blawzdziewicz, Jerzy; O'Hern, Corey S.

    2009-12-01

    We enumerate and classify nearly all of the possible mechanically stable (MS) packings of bidipserse mixtures of frictionless disks in small sheared systems. We find that MS packings form continuous geometrical families, where each family is defined by its particular network of particle contacts. We also monitor the dynamics of MS packings along geometrical families by applying quasistatic simple shear strain at zero pressure. For small numbers of particles (N16 , we observe an increase in the period and random splittings of the trajectories caused by bifurcations in configuration space. We argue that the ratio of the splitting and contraction rates in large systems will determine the distribution of MS-packing geometrical families visited in steady state. This work is part of our long-term research program to develop a master-equation formalism to describe macroscopic slowly driven granular systems in terms of collections of small subsystems.

  7. Electroosmotic Driving Liquid Using Nanosilica Packed Column

    Institute of Scientific and Technical Information of China (English)

    Ling Xin CHEN; Guo An LUO; Tao WEN

    2005-01-01

    The electroosmotic pump (EOP) using nanosilica particles packed-bed column was experimentally studied. The relationship between flowrate, pressure and applied voltage of the pump, and pressure-flowrate (P-Q) characteristic were investigated.

  8. Software For Nearly Optimal Packing Of Cargo

    Science.gov (United States)

    Fennel, Theron R.; Daughtrey, Rodney S.; Schwaab, Doug G.

    1994-01-01

    PACKMAN computer program used to find nearly optimal arrangements of cargo items in storage containers, subject to such multiple packing objectives as utilization of volumes of containers, utilization of containers up to limits on weights, and other considerations. Automatic packing algorithm employed attempts to find best positioning of cargo items in container, such that volume and weight capacity of container both utilized to maximum extent possible. Written in Common LISP.

  9. Prolonged storage of packed red blood cells for blood transfusion.

    Science.gov (United States)

    Martí-Carvajal, Arturo J; Simancas-Racines, Daniel; Peña-González, Barbra S

    2015-07-14

    ('prolonged' or 'older') versus packed red blood cells with < 21 days storage ('fresh'). We pooled data to assess the effect of prolonged storage on death from any cause. The confidence in the results from these trials was very low, due to the bias in their design and their limited sample sizes.The estimated effect of packed red blood cells with ≥ 21 days storage versus packed red blood cells with < 21 days storage for the outcome death from any cause was imprecise (5/45 [11.11%] versus 2/46 [4.34%]; RR 2.36; 95% CI 0.65 to 8.52; I(2): 0%, P = 0.26, very low quality of evidence). Trial sequential analysis, with only two trials, shows that we do not yet have convincing evidence that older packed red blood cells induce a 20% relative risk reduction of death from any cause compared with fresher packed red blood cells. No trial included other outcomes of interest specified in this review, namely transfusion-related acute lung injury, postoperative infections, and adverse events. The safety profile is unknown. Recognising the limitations of the review, relating to the size and nature of the included trials, this Cochrane Review provides no evidence to support or reject the use of packed red blood cells for blood transfusion which have been stored for ≥ 21 days ('prolonged' or 'older') compared with those stored for < 21 days ('fresh'). These results are based on three small single centre trials with high risks of bias. There is insufficient evidence to determine the effects of fresh or older packed red blood cells for blood transfusion. Therefore, we urge readers to interpret the trial results with caution. The results from four large ongoing trials will help to inform future updates of this review.

  10. Pharyngeal Packing during Rhinoplasty: Advantages and Disadvantages

    Directory of Open Access Journals (Sweden)

    Majid Razavi

    2015-11-01

    Full Text Available Introduction: Controversy remains as to the advantages and disadvantages of pharyngeal packing during septorhinoplasty. Our study investigated the effect of pharyngeal packing on postoperative nausea and vomiting and sore throat following this type of surgery or septorhinoplasty.   Materials and Methods: This clinical trial was performed on 90 American Society of Anesthesiologists (ASA I or II patients who were candidates for septorhinoplasty. They were randomly divided into two groups. Patients in the study group had received pharyngeal packing while those in the control group had not. The incidence of nausea and vomiting and sore throat based on the visual analog scale (VAS was evaluated postoperatively in the recovery room as well as at 2, 6 and 24 hours.   Results: The incidence of postoperative nausea and vomiting (PONV was 12.3%, with no significant difference between the study and control groups. Sore throat was reported in 50.5% of cases overall (56.8% on pack group and 44.4% on control. Although the severity of pain was higher in the study group at all times, the incidence in the two groups did not differ significantly.   Conclusion: The use of pharyngeal packing has no effect in reducing the incidence of nausea and vomiting and sore throat after surgery. Given that induced hypotension is used as the routine method of anesthesia in septorhinoplasty surgery, with a low incidence of hemorrhage and a high risk of unintended retention of pharyngeal packing, its routine use is not recommended for this procedure.

  11. Packing of elastic wires in flexible shells

    Science.gov (United States)

    Vetter, R.; Wittel, F. K.; Herrmann, H. J.

    2015-11-01

    The packing problem of long thin filaments that are injected into confined spaces is of fundamental interest for physicists and biologists alike. How linear threads pack and coil is well known only for the ideal case of rigid containers, though. Here, we force long elastic rods into flexible spatial confinement borne by an elastic shell to examine under which conditions recently acquired knowledge on wire packing in rigid spheres breaks down. We find that unlike in rigid cavities, friction plays a key role by giving rise to the emergence of two distinct packing patterns. At low friction, the wire densely coils into an ordered toroidal bundle with semi-ellipsoidal cross-section, while at high friction, it packs into a highly disordered, hierarchic structure. These two morphologies are shown to be separated by a continuous phase transition. Our findings demonstrate the dramatic impact of friction and confinement elasticity on filamentous packing and might drive future research on such systems in physics, biology and even medical technology toward including these mutually interacting effects.

  12. Voronoia: analyzing packing in protein structures.

    Science.gov (United States)

    Rother, Kristian; Hildebrand, Peter Werner; Goede, Andrean; Gruening, Bjoern; Preissner, Robert

    2009-01-01

    The packing of protein atoms is an indicator for their stability and functionality, and applied in determining thermostability, in protein design, ligand binding and to identify flexible regions in proteins. Here, we present Voronoia, a database of atomic-scale packing data for protein 3D structures. It is based on an improved Voronoi Cell algorithm using hyperboloid interfaces to construct atomic volumes, and to resolve solvent-accessible and -inaccessible regions of atoms. The database contains atomic volumes, local packing densities and interior cavities calculated for 61 318 biological units from the PDB. A report for each structure summarizes the packing by residue and atom types, and lists the environment of interior cavities. The packing data are compared to a nonredundant set of structures from SCOP superfamilies. Both packing densities and cavities can be visualized in the 3D structures by the Jmol plugin. Additionally, PDB files can be submitted to the Voronoia server for calculation. This service performs calculations for most full-atomic protein structures within a few minutes. For batch jobs, a standalone version of the program with an optional PyMOL plugin is available for download. The database can be freely accessed at: http://bioinformatics.charite.de/voronoia.

  13. Surface-Induced Optimal Packing of Two-Dimensional Molecular Networks

    Science.gov (United States)

    Copie, Guillaume; Cleri, Fabrizio; Makoudi, Younes; Krzeminski, Christophe; Berthe, Maxime; Cherioux, Frédéric; Palmino, Frank; Grandidier, Bruno

    2015-02-01

    High-density packing in organic crystals is usually associated with an increase of the coordination between molecules. Such a concept is not necessarily extended to two-dimensional molecular networks self-assembled on a solid surface, for which we demonstrate the key role of the surface in inducing the optimal packing. By a combination of scanning tunneling microscopy experiments and multiscale computer simulations, we study the phase transition between two polymorphs. We find that, contrary to intuition, the structure with the lowest packing fraction corresponds to the highest molecular coordination number, due to the competition between surface and intermolecular forces. Having the lowest free energy, this structure spreads out as the most stable polymorph over a wide range of molecular concentrations.

  14. PCR detection of psychrophilic Clostridium spp. causing 'blown pack' spoilage of vacuum-packed chilled meats.

    Science.gov (United States)

    Broda, D M; Boerema, J A; Bell, R G

    2003-01-01

    To develop a practical molecular procedure that directly, without isolation, and specifically detects the presence of clostridia which cause 'blown pack' spoilage of vacuum-packed meat. Primer sets and PCR amplification procedures were developed that detect the presence of 16S rDNA gene and/or 16S-23S rDNA internal transcribed spacer fragments of 'blown pack' causing clostridia in meat. The specificity of the developed procedures was evaluated with DNA obtained from close phylogenetic neighbours of 'blown pack' causing clostridia, food clostridia and common meat spoilage microorganisms. The sensitivity of detection was assessed in non-enriched and low-temperature-enriched beef mince inoculated with serially diluted pure cultures of Clostridium estertheticum DSMZ 8809T and Cl. gasigenes DB1AT. The efficacy of detection procedures was evaluated for naturally contaminated vacuum-packed meat samples. Three primer sets, 16SE, 16SDB and EISR, produced amplicons of the expected size with DNA templates from target clostridia, but failed to yield PCR products with DNAs from any other microorganisms tested. With 16SE and 16SDB primers, minimum levels of detection were 104 CFU g(-1) for non-enriched, and 102 CFU g(-1) for enriched meat samples. Based on the established specificity of these primers, as well as DNA sequencing of amplicons, Cl. gasigenes was confirmed as the causative agent of 'blown pack' spoilage in two packs, and Cl. estertheticum as the causative agent in the third. The developed method can be used for rapid detection of 'blown pack' causing clostridia in commercial blown packs, or following low temperature enrichment, for detection of these microorganisms in meat containing as few as 100 clostridial cells per gram. The paper reports practical procedures that can be used for rapid confirmation of the causative agents of clostridial 'blown pack' spoilage in commercial spoiled packs, or for detection of psychrophilic clostridia in epidemiological trace back of

  15. A posteriori design of crystal contacts to improve the X-ray diffraction properties of a small RNA enzyme

    Energy Technology Data Exchange (ETDEWEB)

    MacElrevey, Celeste [Department of Biochemistry and Biophysics, University of Rochester School of Medicine and Dentistry, Rochester, New York 14642 (United States); Spitale, Robert C. [Department of Chemistry, Biological Chemistry Cluster, River Campus Box 270216, University of Rochester, Rochester, New York 14627-0216 (United States); Krucinska, Jolanta [Department of Biochemistry and Biophysics, University of Rochester School of Medicine and Dentistry, Rochester, New York 14642 (United States); Wedekind, Joseph E., E-mail: joseph.wedekind@rochester.edu [Department of Biochemistry and Biophysics, University of Rochester School of Medicine and Dentistry, Rochester, New York 14642 (United States); Department of Chemistry, Biological Chemistry Cluster, River Campus Box 270216, University of Rochester, Rochester, New York 14627-0216 (United States)

    2007-07-01

    Insertion of a dangling 5′-uracil and incorporation of synthetic linkers at the domain interface of a minimal hairpin ribozyme have been investigated as means of favorably influencing crystal packing. These modifications lead to changes in the ribozyme’s structural elements that mimic packing within a natural four-way helical junction, thereby providing an example of how knowledge-based design can be used to enhance the diffraction properties of a tertiarily folded RNA. The hairpin ribozyme is a small catalytic RNA comprising two helix–loop–helix domains linked by a four-way helical junction (4WJ). In its most basic form, each domain can be formed independently and reconstituted without a 4WJ to yield an active enzyme. The production of such minimal junctionless hairpin ribozymes is achievable by chemical synthesis, which has allowed structures to be determined for numerous nucleotide variants. However, abasic and other destabilizing core modifications hinder crystallization. This investigation describes the use of a dangling 5′-U to form an intermolecular U·U mismatch, as well as the use of synthetic linkers to tether the loop A and B domains, including (i) a three-carbon propyl linker (C3L) and (ii) a nine-atom triethylene glycol linker (S9L). Both linker constructs demonstrated similar enzymatic activity, but S9L constructs yielded crystals that diffracted to 2.65 Å resolution or better. In contrast, C3L variants diffracted to 3.35 Å and exhibited a 15 Å expansion of the c axis. Crystal packing of the C3L construct showed a paucity of 6{sub 1} contacts, which comprise numerous backbone to 2′-OH hydrogen bonds in junctionless and S9L complexes. Significantly, the crystal packing in minimal structures mimics stabilizing features observed in the 4WJ hairpin ribozyme structure. The results demonstrate how knowledge-based design can be used to improve diffraction and overcome otherwise destabilizing defects.

  16. Fabricating colloidal crystals and construction of ordered nanostructures

    Directory of Open Access Journals (Sweden)

    Sun Zhiqiang

    2006-01-01

    Full Text Available AbstractColloidal crystals of polymeric or inorganic microspheres are of extensive interest due to their potential applications in such as sensing, optics, photonic bandgap and surface patterning. The article highlights a set of approaches developed in our group, which are efficient to prepare colloidal crystals with ordered voids, patterned colloidal crystals on non-planar surfaces, heterogeneous colloidal crystals of different building blocks, colloidal crystals composed of non-spherical polyhedrons, and colloidal crystals of non-close-packed colloidal microspheres in particular. The use of these colloidal crystals as templates for different microstructures range from nanoscale to micron-scale is also summarized.

  17. Electrochemical modelling of Li-ion battery pack with constant voltage cycling

    Science.gov (United States)

    Ashwin, T. R.; McGordon, A.; Jennings, P. A.

    2017-02-01

    In a battery pack, cell-to-cell chemical variation, or the variation in operating conditions, can possibly lead to current imbalance which can accelerate pack ageing. In this paper, the Pseudo-Two-Dimensional(P2D) porous electrode model is extended to a battery pack layout, to predict the overall behaviour and the cell-to-cell variation under constant voltage charging and discharging. The algorithm used in this model offers the flexibility in extending the layout to any number of cells in a pack, which can be of different capacities, chemical characteristics and physical dimensions. The coupled electro-thermal effects such as differential cell ageing, temperature variation, porosity change and their effects on the performance of the pack, can be predicted using this modelling algorithm. The pack charging voltage is found to have an impact on the performance as well as the SEI layer growth. Numerical studies are conducted by keeping the cells at different thermal conditions and the results show the necessity to increase the heat transfer coefficient to cool the pack, compared to single cell. The results show that the thermal imbalance has more impact than the change in inter-connecting resistance on the split current distribution, which accelerates the irreversible porous filling and ageing.

  18. Introduction of Pack Test for Participative Environmental Monitoring and Environmental Education for Sustainability in Malaysia

    Directory of Open Access Journals (Sweden)

    Muhammad Faiz Bin Abd Rahman

    2011-06-01

    Full Text Available Pack Test which provided by Kyoritsu Chemical-Check Lab. Corporation has been assumed as a professional easy-to-use onsite water quality checker. The aim of this study is to examine the possibility of application of Pack Test in Malaysia, and to assess the required matters during introduction processes. Two workshops were sampled to prove the potential function of Pack Test in environmental education and participative environmental monitoring. Two hours lecture of Universiti Teknologi Malaysia (UTM was facilitated as a workshop by author on September 23, 2010, and then the author has assisted a workshop in Putrajaya on October 9, 2010. Questionnaire forms were applied to test as if peoples feeling are positive or not towards Pack Test as preliminary research. Water quality parameters were simultaneously measured by Pack Test, such as, COD, NO3-, CI-, and NH4+ in UTM, pH and NO3- were measured in Putrajaya workshop, respectively. Participant�s feeling in the both workshops showed strong positive potential for Pack Test. Results of water qualities from UTM workshop had big variation in COD and NO3-. Considering the reason, the UTM workshop was conducted without proper support for both facilitator and participant. Participants were able to classify the water quality level in a short time. As for the Putrajaya workshop, with deep support and well skilled instruction by facilitator team, the data showed small variation i.e. good and consistent water quality result. It was obvious that Pack Test was always applicable to assess water environment and it was well functioned as user friendly easy-to-use water quality checker. Thereby the role of Pack Test was segregated from conventional standard methods. The participant�s feeling to Pack Test was strong positive for implementation and to improve public environmental awareness. Simultaneously, they were feeling that peoples can participate more effectively in water environment issues by Pack Test. It

  19. Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals

    Directory of Open Access Journals (Sweden)

    Masae Takahashi

    2014-03-01

    Full Text Available The development of terahertz technology in the last few decades has made it possible to obtain a clear terahertz (THz spectrum. THz vibrations clearly show the formation of weak bonds in crystals. The simultaneous progress in the code of first-principles calculations treating noncovalent interactions has established the position of THz spectroscopy as a powerful tool for detecting the weak bonding in crystals. In this review, we are going to introduce, briefly, the contribution of weak bonds in the construction of molecular crystals first, and then, we will review THz spectroscopy as a powerful tool for detecting the formation of weak bonds and will show the significant contribution of advanced computational codes in treating noncovalent interactions. From the second section, following the Introduction, to the seventh section, before the conclusions, we describe: (1 the crystal packing forces, the hydrogen-bonded networks and their contribution to the construction of organic crystals; (2 the THz vibrations observed in hydrogen-bonded molecules; (3 the computational methods for analyzing the THz vibrations of hydrogen-bonded molecules; (4 the dispersion correction and anharmonicity incorporated into the first-principles calculations and their effect on the peak assignment of the THz spectrum (5 the temperature dependence; and (6 the polarization dependence of the THz spectrum.

  20. Structural searches using isopointal sets as generators: densest packings for binary hard sphere mixtures.

    Science.gov (United States)

    Hudson, Toby S; Harrowell, Peter

    2011-05-18

    Algorithms to search for crystal structures that optimize some extensive property (energy, volume, etc) typically make use of random particle reorganizations in the context of one or more numerical techniques such as simulated annealing, genetic algorithms or biased random walks, applied to the coordinates of every particle in the unit cell, together with the cell angles and lengths. In this paper we describe the restriction of such searches to predefined isopointal sets, breaking the problem into countable sub-problems which exploit crystal symmetries to reduce the dimensionality of the search space. Applying this method to the search for maximally packed mixtures of hard spheres of two sizes, we demonstrate that the densest packed structures can be identified by searches within a couple of isopointal sets. For the A(2)B system, the densest known packings over the entire tested range 0.2 < r(A)/r(B) < 2.5, including some improvements on previous optima, can all be identified by searches within a single isopointal set. In the case of the AB composition, searches of two isopointal sets generate the densest packed structures over the radius ratio range 0.2 < r(A)/r(B) < 5.0.

  1. Spherical colloidal photonic crystals.

    Science.gov (United States)

    Zhao, Yuanjin; Shang, Luoran; Cheng, Yao; Gu, Zhongze

    2014-12-16

    CONSPECTUS: Colloidal photonic crystals (PhCs), periodically arranged monodisperse nanoparticles, have emerged as one of the most promising materials for light manipulation because of their photonic band gaps (PBGs), which affect photons in a manner similar to the effect of semiconductor energy band gaps on electrons. The PBGs arise due to the periodic modulation of the refractive index between the building nanoparticles and the surrounding medium in space with subwavelength period. This leads to light with certain wavelengths or frequencies located in the PBG being prohibited from propagating. Because of this special property, the fabrication and application of colloidal PhCs have attracted increasing interest from researchers. The most simple and economical method for fabrication of colloidal PhCs is the bottom-up approach of nanoparticle self-assembly. Common colloidal PhCs from this approach in nature are gem opals, which are made from the ordered assembly and deposition of spherical silica nanoparticles after years of siliceous sedimentation and compression. Besides naturally occurring opals, a variety of manmade colloidal PhCs with thin film or bulk morphology have also been developed. In principle, because of the effect of Bragg diffraction, these PhC materials show different structural colors when observed from different angles, resulting in brilliant colors and important applications. However, this angle dependence is disadvantageous for the construction of some optical materials and devices in which wide viewing angles are desired. Recently, a series of colloidal PhC materials with spherical macroscopic morphology have been created. Because of their spherical symmetry, the PBGs of spherical colloidal PhCs are independent of rotation under illumination of the surface at a fixed incident angle of the light, broadening the perspective of their applications. Based on droplet templates containing colloidal nanoparticles, these spherical colloidal PhCs can be

  2. 27 CFR 24.308 - Bottled or packed wine record.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Bottled or packed wine... BUREAU, DEPARTMENT OF THE TREASURY LIQUORS WINE Records and Reports § 24.308 Bottled or packed wine record. A proprietor who bottles, packs, or receives bottled or packed beverage wine in bond shall...

  3. A Harmonic Algorithm for the 3D Strip Packing Problem

    NARCIS (Netherlands)

    N. Bansal (Nikhil); X. Han; K. Iwama; M. Sviridenko; G. Zhang (Guochuan)

    2013-01-01

    htmlabstractIn the three-dimensional (3D) strip packing problem, we are given a set of 3D rectangular items and a 3D box $B$. The goal is to pack all the items in $B$ such that the height of the packing is minimized. We consider the most basic version of the problem, where the items must be packed

  4. 48 CFR 1846.672-6 - Packing list instructions.

    Science.gov (United States)

    2010-10-01

    ... 48 Federal Acquisition Regulations System 6 2010-10-01 2010-10-01 true Packing list instructions... ADMINISTRATION CONTRACT MANAGEMENT QUALITY ASSURANCE Material Inspection and Receiving Reports 1846.672-6 Packing list instructions. Copies of the MIRR may be used as a packing list. The packing list copies shall...

  5. 46 CFR 160.043-6 - Marking and packing.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 6 2010-10-01 2010-10-01 false Marking and packing. 160.043-6 Section 160.043-6... Marking and packing. (a) General. Jackknives specified by this subpart shall be stamped or otherwise... opener. (c) Packing. Each jackknife, complete with lanyard attached, shall be packed in a heat-sealed...

  6. Packing parameters effect on injection molding of polypropylene nanostructured surfaces

    DEFF Research Database (Denmark)

    Calaon, Matteo; Tosello, Guido; Hansen, Hans Nørgaard

    2012-01-01

    having a diameter of 500 nm was employed. The tool insert surface was produced using chemical-based-batch techniques such aluminum anodization and nickel electroplating. During the injection molding process, polypropylene (PP) was employed as material and packing phase parameters (packing time, packing...... to the polymer part was mainly influenced by packing pressure level and distance from the gate....

  7. HEMA/MMA/EDMA packing material evaluation for size exclusion chromatography (SEC

    Directory of Open Access Journals (Sweden)

    Cristina Duarte Vianna-Soares

    2005-03-01

    Full Text Available HEMA/MMA/EDMA (2-hydroxyethyl methacrylate/methyl methacrylate/ethyleneglycol methacrylate copolymer beads have been synthesized for use in aqueous SEC. This porous chromatographic support consisted of a large average particle size (250 µm and contained macropores with a median pore size of approximately 880 Å. The material was packed in glass and stainless columns to assess their chromatographic performance. The packed columns were calibrated using narrow molecular weight (MW distribution standards (dextran and exhibited a range of molecular weight separation between 40,000 and 2,000,000 daltons. The packing material showed the ability to separate large molecules through the size exclusion mechanism.

  8. The close-packed triple helix as a possible new structural motif for collagen

    CERN Document Server

    Bohr, Jakob

    2010-01-01

    The one-dimensional problem of selecting the triple helix with the highest volume fraction is solved and hence the condition for a helix to be close-packed is obtained. The close-packed triple helix is shown to have a pitch angle of $v_{CP} =43.3 ^\\circ$. Contrary to the conventional notion, we suggest that close packing form the underlying principle behind the structure of collagen, and the implications of this suggestion are considered. Further, it is shown that the unique zero-twist structure with no strain-twist coupling is practically identical to the close-packed triple helix. Some of the difficulties for the current understanding of the structure of collagen are reviewed: The ambiguity in assigning crystal structures for collagen-like peptides, and the failure to satisfactorily calculate circular dichroism spectra. Further, the proposed new geometrical structure for collagen is better packed than both the 10/3 and the 7/2 structure. A feature of the suggested collagen structure is the existence of a ce...

  9. Test-bed’s Development of the Packed Bed with Both Revolution&Rotation’s High Gravity

    Science.gov (United States)

    Zhang, Chongpeng; Dong, Zhiqiang; He, Bianhua

    2017-06-01

    Rotating packed bed is a chemical reactor which used the effect of rotating centrifugal force to be equivalent in the gravity field. To increase the fluid flow time in bed, to extend the controlled process in bed’s reaction and to strengthen the role of influencing factor, a new type of rotating packed bed is proposed in the paper which is running on the revolution platform. Unfortunately, the bad synergy effect of revolution&rotation in packed bed has induced the serious vibration problem. Through optimizing the mass center of packed bed and disposing local weight, the stability of the operation of the bench was more improved. The stability of the operation of the bench was that more improved the bed’s vibration amplitude was analyzed by using the ANSYS. The results show that the test-bed of both the Revolution&Rotation’s Packed bed is a practical project in the Rotating packed bed’s development.

  10. Quasistatic packings of droplets in flat microfluidic channels

    Science.gov (United States)

    Kadivar, Erfan

    2016-02-01

    As observed in recent experiments, monodisperse droplets self-assemble spontaneously in different ordered packings. In this work, we present a numerical study of the droplet packings in the flat rectangular microfluidic channels. Employing the boundary element method, we numerically solve the Stokes equation in two-dimension and investigate the appearance of droplet packing and transition between one and two-row packings of monodisperse emulsion droplets. By calculating packing force applied on the droplet interface, we investigate the effect of flow rate, droplet size, and surface tension on the packing configurations of droplets and transition between different topological packings.

  11. Construction of optimal supersaturated designs by the packing method

    Institute of Scientific and Technical Information of China (English)

    FANG; Kaitai; GE; Gennian; LIU; Minqian

    2004-01-01

    A supersaturated design is essentially a factorial design with the equal occurrence of levels property and no fully aliased factors in which the number of main efits potential in factor screening experiments. A packing design is an important object in combinatorial design theory. In this paper, a strong link between the two apparently unrelated kinds of designs is shown. Several criteria for comparing supersaturated designs are proposed, their properties and connections with other existing criteria are discussed.A combinatorial approach, called the packing method, for constructing optimal supersaturated designs is presented, and properties of the resulting designs are also investigated.Comparisons between the new designs and other existing designs are given, which show that our construction method and the newly constructed designs have good properties.

  12. Damped Arrow-Hurwicz algorithm for sphere packing

    Science.gov (United States)

    Degond, Pierre; Ferreira, Marina A.; Motsch, Sebastien

    2017-03-01

    We consider algorithms that, from an arbitrarily sampling of N spheres (possibly overlapping), find a close packed configuration without overlapping. These problems can be formulated as minimization problems with non-convex constraints. For such packing problems, we observe that the classical iterative Arrow-Hurwicz algorithm does not converge. We derive a novel algorithm from a multi-step variant of the Arrow-Hurwicz scheme with damping. We compare this algorithm with classical algorithms belonging to the class of linearly constrained Lagrangian methods and show that it performs better. We provide an analysis of the convergence of these algorithms in the simple case of two spheres in one spatial dimension. Finally, we investigate the behaviour of our algorithm when the number of spheres is large in two and three spatial dimensions.

  13. Generating Private Recommendations Efficiently Using Homomorphic Encryption and Data Packing

    DEFF Research Database (Denmark)

    Erkin, Zekeriya; Veugen, Thijs; Toft, Tomas

    2012-01-01

    security only against malicious third parties, but not the service provider. This creates a serious privacy risk for the users. In this paper, we aim to protect the private data against the service provider while preserving the functionality of the system. We propose encrypting private data and processing...... them under encryption to generate recommendations. By introducing a semitrusted third party and using data packing, we construct a highly efficient system that does not require the active participation of the user. We also present a comparison protocol, which is the first one to the best of our...... knowledge, that compares multiple values that are packed in one encryption. Conducted experiments show that this work opens a door to generate private recommendations in a privacy-preserving manner...

  14. Direct contact condensation in packed beds

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yi; Klausner, James F.; Mei, Renwei; Knight, Jessica [Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, FL 32611 (United States)

    2006-12-15

    A diffusion driven desalination process was recently described where a very effective direct contact condenser with a packed bed is used to condense water vapor out of an air/vapor mixture. A laboratory scale direct contact condenser has been fabricated as a twin tower structure with two stages, co-current and countercurrent. Experiments have been operated in each stage with respective saturated air inlet temperatures of 36, 40 and 43{sup o}C. The temperature and humidity data have been collected at the inlet and exit of the packed bed for different water to air mass flow ratios that vary between 0 and 2.5. A one-dimensional model based on conservation principles has been developed, which predicts the variation of temperature, humidity, and condensation rate through the condenser stages. Agreement between the model and experiments is very good. It is observed that the countercurrent flow stage condensation effectiveness is significantly higher than that for the co-current stage. The condensation heat and mass transfer rates were found to decrease when water blockages occur within the packed bed. Using high-speed digital cinematography, it was observed that this problem can occur at any operating condition, and is dependent on the packing surface wetting characteristics. This observation is used to explain the requirement for two different empirical constants, depending on packing diameter, suggested by Onda for the air side mass transfer coefficient correlation. (author)

  15. Phenomenological Anisotropic Study of Surface Finish in Pack Rolling

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    A phenomenological anisotropic model has been presented for the surface roughness modeling of pack rolling. The model is an assembly of grains in different orientations and sizes. The grain size is assumed to be in log-normal distribution. To model the macro anisotropic mechanical behavior of the grains induced by the slip deformation, the grains are assumed as isolated anisotropic units. The units have different mechanic behavior, and depend on the crystallographic orientations and the external loading as well as the interaction of the adjunctive grains. In the paper,the material properties of the grains are assumed as uniform distributions. The roughness of the contact surfaces depends on the distribution types and the scatters of the distributions. It is found that the initial roughness of the contact surfaces has a little influence on the surface roughness when the rolling deformation is large. The comparison between the phenomenological model and crystallographic model shows that the phenomenological model can also give out a reasonable result, while it only takes much less CPU time. The agreement between the single sheet model and the pack rolling model shows that in a certain degree the pack rolling model can be replaced by the single sheet model to decrease the CPU time.

  16. Gradient packing bed bio-filter for landfill methane mitigation.

    Science.gov (United States)

    Obulisamy, Parthiba Karthikeyan; Sim Yan May, Jane; Rajasekar, Balasubramanian

    2016-10-01

    We assessed the suitability of various biogenic materials for development of a gradient packed bed bio-filter to mitigate the methane (CH4) emission from landfills. Five different biogenic materials (windrow compost-WC; vermicompost-VC; landfill top cover-LTC; landfill bottom soil-LBS; and river soil sediment-SS) were screened. Among these materials, the VC showed a better CH4 oxidation potential (MOP) of 12.6μg CH4 gdw(-1)h(-1). Subsequently, the VC was used as a packing material along with wood chips in proto-type bio-filters. Wood chips were mixed at 5-15% to form three distinct gradients in a test bio-filter. Under the three different CH4 loading rates of 33, 44 and 55 gCH4 m(-3)h(-1), the achieved MOPs were 31, 41, and 47gCH4 m(-3)h(-1), respectively. The gradient packed bed bio-filter is effective for landfill CH4 mitigation than the conventional bio-filter as the latter shows gas channeling effects with poor MOPs.

  17. Nematic director-induced switching of assemblies of hexagonally packed gold nanorods.

    Science.gov (United States)

    Thomas, Michael R; Klein, Susanne; Greasty, Robert J; Mann, Stephen; Perriman, Adam W; Richardson, Robert M

    2012-08-22

    Self-assembled disc-shaped clusters of hexagonally packed, thiol-functionalized gold nanorods are prepared and dispersed in thermotropic nematic liquid crystals. The resultant hybrid complex fluids exhibit colloidal anisotropy with very high orientational order and are characterized by SAXS as shown in the figure. Precise, reconfigurable control of the cluster orientation at very low electric field strengths (0.18 V μm(-1) ) is achieved.

  18. Hydrodynamic impact of particle shape in slurry packed liquid chromatography columns

    DEFF Research Database (Denmark)

    Lottes, F.; Arlt, W.; Minceva, M.;

    2009-01-01

    We report on a series of flow velocity and efficiency profiles, which were measured across the cross section of preparative chromatographic columns packed with different stationary phase materials using computed tomography. It is shown that this non-invasive technique is very useful for visualiza......We report on a series of flow velocity and efficiency profiles, which were measured across the cross section of preparative chromatographic columns packed with different stationary phase materials using computed tomography. It is shown that this non-invasive technique is very useful...... for visualization of the inner part of a packed column and measurement of the spatial resolved column packing properties. For evaluation of the influence of the particle shape on the velocity distribution and column performance, irregular and spherical reversed phases were studied in detail. The results showed...... a decreasing velocity towards the column wall most certainly due to a lower permeability. This effect was much less pronounced in the case of spherical particles, indicating a more homogenous packing structure. The influence of the column packing pressure, as a possible measure for improvement of the packing...

  19. Bending and elongation effects on the random packing of curved spherocylinders.

    Science.gov (United States)

    Meng, Lingyi; Li, Shuixiang; Lu, Peng; Li, Teng; Jin, Weiwei

    2012-12-01

    Studies on the macroscopic and microscopic packing properties of nonconvex particles are scarce. As a common concave form, the curved spherocylinder is used in the simulations, and its bending and elongation effects on the random packings are investigated numerically with sphere assembly models and a relaxation algorithm. The aspect ratio is demonstrated to be the main factor regarding the packing density. However, at certain aspect ratios of low densities around 0.3-0.4, the density of curved spherocylinders may increase by 15% more than that of the straight ones, indicating that bending is also a contributor to the packing density. The excluded volume of the curved spherocylinder decreases with the increase of the bending angle, indicating that the excluded volume is applicable in explaining the bending effect on the packing density variation of nonconvex particles. The packings are verified to be randomly distributed in orientation with no significant layering or in-plane order. The local arrangements are further analyzed from the radial distribution function and contact results. The results show that the random packings of nonconvex particles have significant differences and richer characteristics on both the macroscopic and microscopic properties compared with convex objects.

  20. Trend analysis of performance parameters of pre-packed columns for protein chromatography over a time span of ten years.

    Science.gov (United States)

    Scharl, Theresa; Jungreuthmayer, Christian; Dürauer, Astrid; Schweiger, Susanne; Schröder, Tim; Jungbauer, Alois

    2016-09-23

    Pre-packed small scale chromatography columns are increasingly used for process development, for determination of design space in bioprocess development, and for post-licence process verifications. The packing quality of 30,000 pre-packed columns delivered to customers over a period 10 years has been analyzed by advanced statistical tools. First, the data were extracted and checked for inconsistencies, and then were tabulated and made ready for statistical processing using the programming language Perl (https://www.perl.org/) and the statistical computing environment R (https://www.r-project.org/). Reduced HETP and asymmetry were plotted over time to obtain a trend of packing quality over 10 years. The obtained data were used as a visualized coefficient of variation analysis (VCVA), a process that has often been applied in other industries such as semiconductor manufacturing. A typical fluctuation of reduced HETP was seen. A Tsunami effect in manufacturing, the effect of propagation of manufacturing deviations leading to out-of-specification products, was not observed with these pre-packed columns. Principal component analysis (PCA) showed that all packing materials cluster. Our data analysis showed that the current commercially available chromatography media used for biopharmaceutical manufacturing can be reproducibly and uniformly packed in polymer-based chromatography columns, which are designed for ready-to-use purposes. Although the number of packed columns has quadrupled over one decade the packing quality has remained stable.

  1. Deterioration of organic packing materials commonly used in air biofiltration: effect of VOC-packing interactions.

    Science.gov (United States)

    Lebrero, Raquel; Estrada, José M; Muñoz, Raúl; Quijano, Guillermo

    2014-05-01

    The abiotic deterioration of three conventional organic packing materials used in biofiltration (compost, wood bark and Macadamia nutshells) caused by their interaction with toluene (used as a model volatile organic compound) was here studied. The deterioration of the materials was evaluated in terms of structural damage, release of co-substrates and increase of the packing biodegradability. After 21 days of exposure to toluene, all packing materials released co-substrates able to support microbial growth, which were not released by the control materials not exposed to toluene. Likewise, the exposure to toluene increased the packing material biodegradability by 26% in wood bark, 20% in compost and 17% in Macadamia nutshells. Finally, scanning electron microscopy analysis confirmed the deterioration in the structure of the packing materials evaluated due to the exposure to toluene, Macadamia nutshells being the material with the highest resistance to volatile organic compound attack.

  2. Crystal structure of pseudoguainolide

    Directory of Open Access Journals (Sweden)

    Noureddine Beghidja

    2015-03-01

    Full Text Available The lactone ring in the title molecule, C15H22O3 (systematic name: 3,4a,8-trimethyldodecahydroazuleno[6,5-b]furan-2,5-dione, assumes an envelope conformation with the methine C atom adjacent to the the methine C atom carrying the methyl substituent being the flap atom. The other five-membered ring adopts a twisted conformation with the twist being about the methine–methylene C—C bond. The seven-membered ring is based on a twisted boat conformation. No specific interactions are noted in the the crystal packing.

  3. Safety considerations for fabricating lithium battery packs

    Science.gov (United States)

    Ciesla, J. J.

    1986-09-01

    Lithium cell safety is a major issue with both manufacturers and end users. Most manufacturers have taken great strides to develop the safest cells possible while still maintaining performance characteristics. The combining of lithium cells for higher voltages, currents, and capacities requires the fabricator of lithium battery packs to be knowledgable about the specific electrochemical system being used. Relatively high rate, spirally wound (large surface area) sulfur oxychloride cells systems, such as Li/Thionyl or Sulfuryl chloride are considered. Prior to the start of a design of a battery pack, a review of the characterization studies for the cells should be conducted. The approach for fabricating a battery pack might vary with cell size.

  4. Generalized network improvement and packing problems

    CERN Document Server

    Holzhauser, Michael

    2016-01-01

    Michael Holzhauser discusses generalizations of well-known network flow and packing problems by additional or modified side constraints. By exploiting the inherent connection between the two problem classes, the author investigates the complexity and approximability of several novel network flow and packing problems and presents combinatorial solution and approximation algorithms. Contents Fractional Packing and Parametric Search Frameworks Budget-Constrained Minimum Cost Flows: The Continuous Case Budget-Constrained Minimum Cost Flows: The Discrete Case Generalized Processing Networks Convex Generalized Flows Target Groups Researchers and students in the fields of mathematics, computer science, and economics Practitioners in operations research and logistics The Author Dr. Michael Holzhauser studied computer science at the University of Kaiserslautern and is now a research fellow in the Optimization Research Group at the Department of Mathematics of the University of Kaiserslautern.

  5. Sellar reconstruction without intrasellar packing after endoscopic surgery of pituitary macroadenomas is better than its reputation

    Directory of Open Access Journals (Sweden)

    Ismail, Mostafa

    2016-06-01

    Full Text Available Objectives: Sellar reconstruction with intrasellar packing following endoscopic resection of pituitary macroadenomas remains a subject of clinical and radiological discussion particularly, when an intraoperative cerebrospinal fluid (CSF leakage is absent. This study was conducted to contribute our experience with sellar reconstruction after a standard endoscopic surgery of pituitary macroadenomas without intraoperative CSF leakage to the ongoing discussion between techniques with and without intrasellar packing.Methods: A consecutive series of 47 pituitary macroadenomas undergoing excision via a standard endoscopic endonasal transsphenoidal surgery (EETS without evident intraoperative CSF leakage were retrospectively evaluated over a 10-months mean follow-up period. According to the sellar reconstruction technique, three groups could be identified: Group A – with no intrasellar packing, Group B – with haemostatic materials packing, and Group C – with abdominal fat packing. Postoperative clinical and radiological assessments of the three groups were documented and analyzed for differences in outcome.Results: Postoperative clinical assessment did not differ significantly between the three groups. In group A, postoperative CSF leakage, sphenoid sinusitis and empty sella syndrome were not observed. However, a significant difference in radiological assessment could be identified; the interpretation of sellar contents in postoperative MRI of group A succeeded earlier and more reliably than in other groups with intrasellar packing. Conclusions: There is no difference in the incidence of postoperative CSF leakage and empty sella syndrome among the various reconstructive techniques with and without intrasellar packing, irrespective of size and extension of the pituitary adenoma. Sellar reconstruction without intrasellar packing following a standard EETS is not inferior to other techniques with packing and even shows more radiological advantages

  6. Crystal structure and Raman spectra of rubidium hydrogen squarate

    Science.gov (United States)

    Georgopoulos, Stéfanos L.; Diniz, Renata; Rodrigues, Bernardo L.; de Oliveira, Luiz F. C.

    2005-05-01

    Rubidium hydrogen squarate (RbHC 4O 4, RbHSQ) crystallized in monoclinic space group P2 1/ c. This compound form a short asymmetric intermolecular hydrogen bond whose O-O distance is 2.482(4) Å. The hydrogen squarate anions are forming head-to-tail infinite chain hydrogen-bonding motifs. A long interplanar separation (4.15 Å) indicates that a weak π interaction occurs between hydrogen squarate anions in RbHSQ. The hydrogen bond and cation-anion interactions are the predominant driving forces in the crystal packing. The Raman spectrum of RbHSQ shows an average behaviour between squaric acid and squarate dianion, however, the vibrational modes at ca. 1800 cm -1 (CO stretching mode) and in the region 1500-1700 cm -1 (CO+CC stretching modes) are the most affected by the presence of strong hydrogen bonding interactions.

  7. Application of Genetic Algorithm for the Bin Packing Problem with a New Representation Scheme

    Directory of Open Access Journals (Sweden)

    N. Mohamadi

    2010-10-01

    Full Text Available The Bin Packing Problem (BPP is to find the minimum number of binsneeded to pack a given set of objects of known sizes so that they donot exceed the capacity of each bin. This problem is known to beNP-Hard [5]; hence many heuristic procedures for its solution havebeen suggested. In this paper we propose a new representation schemeand solve the problem by a Genetic Algorithm. Limited computationalresults show the efficiency of this scheme.

  8. Application of Genetic Algorithm for the Bin Packing Problem with a New Representation Scheme

    OpenAIRE

    N. Mohamadi

    2010-01-01

    The Bin Packing Problem (BPP) is to find the minimum number of binsneeded to pack a given set of objects of known sizes so that they donot exceed the capacity of each bin. This problem is known to beNP-Hard [5]; hence many heuristic procedures for its solution havebeen suggested. In this paper we propose a new representation schemeand solve the problem by a Genetic Algorithm. Limited computationalresults show the efficiency of this scheme.

  9. SPATIAL STATISTICS FOR SIMULATED PACKINGS OF SPHERES

    Directory of Open Access Journals (Sweden)

    Alexander Bezrukov

    2011-05-01

    Full Text Available This paper reports on spatial-statistical analyses for simulated random packings of spheres with random diameters. The simulation methods are the force-biased algorithm and the Jodrey-Tory sedimentation algorithm. The sphere diameters are taken as constant or following a bimodal or lognormal distribution. Standard characteristics of spatial statistics are used to describe these packings statistically, namely volume fraction, pair correlation function of the system of sphere centres and spherical contact distribution function of the set-theoretic union of all spheres. Furthermore, the coordination numbers are analysed.

  10. Imaging of drug smuggling by body packing.

    Science.gov (United States)

    Sica, Giacomo; Guida, Franco; Bocchini, Giorgio; Iaselli, Francesco; Iadevito, Isabella; Scaglione, Mariano

    2015-02-01

    Body packing, pushing, and stuffing are hazardous practices with complex medicolegal and social implications. A radiologist plays both a social and a medicolegal role in their assessment, and it should not be limited only to the identification of the packages but must also provide accurate information about their number and their exact location so as to prevent any package remains in the body packer. Radiologists must also be able to recognize the complications associated with these risky practices. Imaging assessment of body packing is performed essentially through plain abdominal X-ray and computed tomography scans. Ultrasound and magnetic resonance imaging, although with some advantages, actually have a limited use.

  11. Packing Transitions in Nanosized Li Clusters

    CERN Document Server

    Sung, M W; Weare, J H; Sung, Ming Wen; Kawai, Ryoichi; Weare, John H.

    1994-01-01

    Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern based on interpenetrating 13-atom icosahedra and similar to that of Na and K appears. This pattern persists until at N=55, where another transition to a structure based on a Mackay icosahedron occurs. For clusters of size 55 and 147, the optimized FCC structure representative of the bulk is still slightly higher in energy than the optimal MIC. (RK-94-03)

  12. Lattice approaches to packed column simulations

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    This work presents a review of the findings into the ability of a digitally based particle packing algorithm, called DigiPac, to predict bed structure in a variety of packed columns, for a range of generic pellet shapes frequently used in the chemical and process engineering industries.Resulting macroscopic properties are compared with experimental data derived from both invasive and non-destructive measurement techniques.Additionally, fluid velocity distributions, through samples of the resulting bed structures, are analysed using lattice Boltzmann method (LBM) simulations and are compared against experimental data from the literature.

  13. Non-Crystallographic Symmetry in Packing Spaces

    Directory of Open Access Journals (Sweden)

    Valery G. Rau

    2013-01-01

    Full Text Available In the following, isomorphism of an arbitrary finite group of symmetry, non-crystallographic symmetry (quaternion groups, Pauli matrices groups, and other abstract subgroups, in addition to the permutation group, are considered. Application of finite groups of permutations to the packing space determines space tilings by policubes (polyominoes and forms a structure. Such an approach establishes the computer design of abstract groups of symmetry. Every finite discrete model of the real structure is an element of symmetry groups, including non-crystallographic ones. The set packing spaces of the same order N characterizes discrete deformation transformations of the structure.

  14. Particle size and packing characterization by diffuse light transmission

    Institute of Scientific and Technical Information of China (English)

    Henrik Ehlers; Jyrki Hein(a)m(a)ki; Jouko Yliruusi

    2012-01-01

    Particle size,packing density and blend composition of glass ballotini,microcrystalline cellulose pellets and theophylline granules were studied by diffuse light transmission.Diffuse visible light was directed to the sample and the intensity of the light transmitted to the opposite side of the sample was measured through a diffusing lens using a phototransistor.Light transmission was found to decrease with decreasing particle size and with increasing packing density.There was a correlation,though somewhat irregular,between light transmission and particle size for glass ballotini and microcrystalline cellulose pellets,and a strong near-linear correlation between light transmission and particle size for theophylline granules.The effect of packing density on light transmission was significant.Differentiating the composition of binary blends of microcrystalline cellulose pellets and glass ballotini and blends of theophylline granules was found possible on the basis of light transmission.The method proposed showed potential as a rapid,simple and inexpensive analytical tool for basic process diagnostics.

  15. Crystal engineering: A brief overview

    Indian Academy of Sciences (India)

    Gautam R Desiraju

    2010-09-01

    Crystal structures of organic and metal-organic compounds have been determined in enormous numbers over the past century, and at the time of writing this review, the Cambridge Structural Database has just crossed the half million mark. The possibility of designing a particular crystal packing is, however, of more recent origin and the subject of crystal engineering has addressed this possibility, more or less systematically, during the past 30 years. Crystal engineering demands a detailed and thorough knowledge of intermolecular interactions, which act as the supramolecular glue that binds molecules into crystals. It also requires systematic strategies for the design of a crystal, the architectural blueprint as it were. Finally, this enterprise needs to be geared towards a useful property in that the crystal that is being designed is a functional one. All these features of the subject are directly or indirectly connected with the fact that there is a very large database of known crystal structures that is available to the crystal engineer. This review attempts to briefly survey the current scenario in this expanding subject.

  16. Crystals in crystals

    DEFF Research Database (Denmark)

    Christensen, Claus H.; Schmidt, I.; Carlsson, A.;

    2005-01-01

    A major factor governing the performance of catalytically active particles supported on a zeolite carrier is the degree of dispersion. It is shown that the introduction of noncrystallographic mesopores into zeolite single crystals (silicalite-1, ZSM-5) may increase the degree of particle dispersion...... of the zeolite particles, particularly after thermal treatment. When using mesoporous zeolites, the particles were evenly distributed throughout the mesopore system of the zeolitic support, even after calcination, leading to nanocrystals within mesoporous zeolite single crystals....

  17. Schedulability-Driven Frame Packing for Multi-Cluster Distributed Embedded Systems

    DEFF Research Database (Denmark)

    Pop, Paul; Eles, Petru; Peng, Zebo

    2003-01-01

    We present an approach to frame packing for multi-cluster distributed embedded systems consisting of time-triggered and event-triggered clusters, interconnected via gateways. In our approach, the application messages are packed into frames such that the application is schedulable. Thus, we have...... also proposed a schedulability analysis for applications consisting of mixed event-triggered and time-triggered processes and messages, and a worst case queuing delay analysis for the gateways, responsible for routing inter-cluster traffic. Optimization heuristics for frame packing aiming at producing...... a schedulable system have been proposed. Extensive experiments and a real-life example show the efficiency of our frame-packing approach....

  18. Experimental Study on Local Mass Transfer of Structured Packing with the Method of Flow Visualization

    Institute of Scientific and Technical Information of China (English)

    张燕来; 朱慧铭; 尹秋响

    2011-01-01

    A chromochemical reactive mass transfer technique has been employed to study local mass transfer characteristics of structured packing. This technology adopted by experiment is an Ammonia Adsorption Method (AAM) that yields the surface distribution of transferred mass by analyzing the color distribution on a filter paper with the results of the color chemical reaction. A digital image processing technology is applied for data visualiza-tion. The three-dimensional plot of the local mass transfer coefficients shows that there exist three peak values on different positions of a unit cell of structured packing. In order to improve mass transfer efficiency of the structured packing, one piece of baffle is added between packing sheets. As a result, the average mass transfer coefficient increases by (10 20)% and the pressure drop decreases by (15-55)%.

  19. Forced Convection Heat Transfer in Plate Channels Filled with Packed Beds or Sintered Porous Media

    Institute of Scientific and Technical Information of China (English)

    姜培学; 李勐; 任泽霈

    2002-01-01

    In the present work, forced convection heat transfer in plate channels filled with metallic or non-metallic particles (packed beds) or sintered porous media is simulated numerically using a thermal non-equilibrium model. The numerical simulation results are compared with experimental data. The difference between convection heat transfer in packed beds and in sintered porous media and the effects of the boundary condition assumptions are investigated. The results show that the numerical simulation of convection heat transfer of air or water in packed beds using the local thermal non-equilibrium model and the variable porosity model agrees well with the experimental data. The convection heat transfer coefficient in sintered porous media is much higher than that in packed beds. In the numerical simulation of convection heat transfer in sintered porous media, the boundary conditions on the wall should be that the particle temperatures are equal to the fluid temperature.

  20. Schedulability-Driven Frame Packing for Multi-Cluster Distributed Embedded Systems

    DEFF Research Database (Denmark)

    Pop, Paul; Eles, Petru; Peng, Zebo

    We present an approach to frame packing for multi-cluster distributed embedded systems consisting of time-triggered and event-triggered clusters, interconnected via gateways. In our approach, the application messages are packed into frames such that the application is schedulable. Thus, we have...... also proposed a schedulability analysis for applications consisting of mixed event-triggered and time-triggered processes and messages, and a worst case queuing delay analysis for the gateways, responsible for routing inter-cluster traffic. Optimization heuristics for frame packing aiming at producing...... a schedulable system have been proposed. Extensive experiments and a real-life example show the efficiency of our frame-packing approach....

  1. Schedulability-Driven Frame Packing for Multi-Cluster Distributed Embedded Systems

    DEFF Research Database (Denmark)

    Pop, Paul; Eles, Petru; Peng, Zebo

    2003-01-01

    We present an approach to frame packing for multi-cluster distributed embedded systems consisting of time-triggered and event-triggered clusters, interconnected via gateways. In our approach, the application messages are packed into frames such that the application is schedulable. Thus, we have...... also proposed a schedulability analysis for applications consisting of mixed event-triggered and time-triggered processes and messages, and a worst case queuing delay analysis for the gateways, responsible for routing inter-cluster traffic. Optimization heuristics for frame packing aiming at producing...... a schedulable system have been proposed. Extensive experiments and a real-life example show the efficiency of our frame-packing approach....

  2. Liquid Cooling of Tractive Lithium Ion Batteries Pack with Nanofluids Coolant.

    Science.gov (United States)

    Li, Yang; Xie, Huaqing; Yu, Wei; Li, Jing

    2015-04-01

    The heat generated from tractive lithium ion batteries during discharge-charge process has great impacts on the performances of tractive lithium ion batteries pack. How to solve the thermal abuse in tractive lithium ion batteries pack becomes more and more urgent and important for future development of electrical vehicles. In this work, TiO2, ZnO and diamond nanofluids are prepared and utilized as coolants in indirect liquid cooling of tractive lithium ion batteries pack. The results show that nanofluids present superior cooling performance to that of pure fluids and the diamond nanofluid presents relatively excellent cooling abilities than that of TiO2 and ZnO nanofluids. During discharge process, the temperature distribution of batteries in batteries pack is uniform and stable, due to steady heat dissipation by indirect liquid cooling. It is expected that nanofluids could be considered as a potential alternative for indirect liquid cooling in electrical vehicles.

  3. Toward a robust model of packing and scale-up for chromatographic beds. 1. Mechanical compression.

    Science.gov (United States)

    Keener, Ronald N; Maneval, James E; Fernandez, Erik J

    2004-01-01

    The packing of compressible biochromatographic resins at large scale suffers from a poor understanding of how column packing method, resin properties, and column geometry impact column performance. To improve understanding, we develop and evaluate a one-dimensional, continuum mechanics model of column packing by mechanical compression. We show that the model can quantitatively predict the change in bed height, applied stress, and internal axial porosity profile without adjustable parameters when the modulus and wall friction coefficients are determined independently. The model possesses theoretical relationships for wall support and resin rigidity that should enable it to describe the mechanical compression of any biochromatographic resin for any column diameter. Moreover, this framework could provide a path to analogous models for flow packing and dynamic axial compression.

  4. Computational Modelling of Particle Packing in Concrete

    NARCIS (Netherlands)

    He, H.

    2010-01-01

    Physical particle packing is becoming a hot topic in concrete technology as more and more types of granular materials are used in concrete either for ecological or for engineering purposes. Although various analytical methods have been developed for optimum mixture design, comprehensive information

  5. Improved Lower Bound for Online Strip Packing

    NARCIS (Netherlands)

    Harren, Rolf; Kern, Walter

    We study the online strip packing problem and derive an improved lower bound of Ͽ ≥ 2.589... for the competitive ratio of this problem. The construction is based on modified “Brown-Baker-Katseff sequences‿ (Brown et al. in Acta Inform. 18:207–225, 1982) using only two types of rectangles. In

  6. Indexing Volumetric Shapes with Matching and Packing.

    Science.gov (United States)

    Koes, David Ryan; Camacho, Carlos J

    2015-04-01

    We describe a novel algorithm for bulk-loading an index with high-dimensional data and apply it to the problem of volumetric shape matching. Our matching and packing algorithm is a general approach for packing data according to a similarity metric. First an approximate k-nearest neighbor graph is constructed using vantage-point initialization, an improvement to previous work that decreases construction time while improving the quality of approximation. Then graph matching is iteratively performed to pack related items closely together. The end result is a dense index with good performance. We define a new query specification for shape matching that uses minimum and maximum shape constraints to explicitly specify the spatial requirements of the desired shape. This specification provides a natural language for performing volumetric shape matching and is readily supported by the geometry-based similarity search (GSS) tree, an indexing structure that maintains explicit representations of volumetric shape. We describe our implementation of a GSS tree for volumetric shape matching and provide a comprehensive evaluation of parameter sensitivity, performance, and scalability. Compared to previous bulk-loading algorithms, we find that matching and packing can construct a GSS-tree index in the same amount of time that is denser, flatter, and better performing, with an observed average performance improvement of 2X.

  7. An approximation algorithm for square packing

    NARCIS (Netherlands)

    R. van Stee (Rob)

    2004-01-01

    textabstractWe consider the problem of packing squares into bins which are unit squares, where the goal is to minimize the number of bins used. We present an algorithm for this problem with an absolute worst-case ratio of 2, which is optimal provided P != NP.

  8. Computational Modelling of Particle Packing in Concrete

    NARCIS (Netherlands)

    He, H.

    2010-01-01

    Physical particle packing is becoming a hot topic in concrete technology as more and more types of granular materials are used in concrete either for ecological or for engineering purposes. Although various analytical methods have been developed for optimum mixture design, comprehensive information

  9. Bacteriological Survey of AFD (Meat Packing Plant

    Directory of Open Access Journals (Sweden)

    T. N. Rawal

    1974-04-01

    Full Text Available The paper describes the manufacturing process of freeze dried mutton from slaughtering to packing and makes an assessment of microbial build-up on equipment, hands of workers and environment in which the mutton comes in contact during processing.

  10. Bin Packing via Discrepancy of Permutations

    CERN Document Server

    Eisenbrand, Friedrich; Rothvoß, Thomas

    2010-01-01

    A well studied special case of bin packing is the 3-partition problem, where n items of size >1/4 have to be packed in a minimum number of bins of capacity one. The famous Karmarkar-Karp algorithm transforms a fractional solution of a suitable LP relaxation for this problem into an integral solution that requires at most O(log n) additional bins. The three-permutations-conjecture of Beck is the following. Given any 3 permutations on n symbols, one can color the symbols red and blue, such that in any interval of any of those permutations, the number of red and blue symbols differs only by a constant. Beck's conjecture is well known in the field of discrepancy theory. We establish a surprising connection between bin packing and Beck's conjecture: If the latter holds true, then the additive integrality gap of the 3-partition linear programming relaxation is bounded by a constant. This result indicates that improving approximability results for bin packing requires a better understanding of discrepancy theory.

  11. Simple Cloud Chambers Using Gel Ice Packs

    Science.gov (United States)

    Kamata, Masahiro; Kubota, Miki

    2012-01-01

    Although cloud chambers are highly regarded as teaching aids for radiation education, school teachers have difficulty in using cloud chambers because they have to prepare dry ice or liquid nitrogen before the experiment. We developed a very simple and inexpensive cloud chamber that uses the contents of gel ice packs which can substitute for dry…

  12. 7 CFR 920.13 - Pack.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Pack. 920.13 Section 920.13 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN CALIFORNIA...

  13. Robust algorithm to generate a diverse class of dense disordered and ordered sphere packings via linear programming.

    Science.gov (United States)

    Torquato, S; Jiao, Y

    2010-12-01

    We have formulated the problem of generating dense packings of nonoverlapping, nontiling nonspherical particles within an adaptive fundamental cell subject to periodic boundary conditions as an optimization problem called the adaptive-shrinking cell (ASC) formulation [S. Torquato and Y. Jiao, Phys. Rev. E 80, 041104 (2009)]. Because the objective function and impenetrability constraints can be exactly linearized for sphere packings with a size distribution in d-dimensional Euclidean space R(d), it is most suitable and natural to solve the corresponding ASC optimization problem using sequential-linear-programming (SLP) techniques. We implement an SLP solution to produce robustly a wide spectrum of jammed sphere packings in R(d) for d=2, 3, 4, 5, and 6 with a diversity of disorder and densities up to the respective maximal densities. A novel feature of this deterministic algorithm is that it can produce a broad range of inherent structures (locally maximally dense and mechanically stable packings), besides the usual disordered ones (such as the maximally random jammed state), with very small computational cost compared to that of the best known packing algorithms by tuning the radius of the influence sphere. For example, in three dimensions, we show that it can produce with high probability a variety of strictly jammed packings with a packing density anywhere in the wide range [0.6, 0.7408...], where π/√18 = 0.7408... corresponds to the density of the densest packing. We also apply the algorithm to generate various disordered packings as well as the maximally dense packings for d=2, 4, 5, and 6. Our jammed sphere packings are characterized and compared to the corresponding packings generated by the well-known Lubachevsky-Stillinger (LS) molecular-dynamics packing algorithm. Compared to the LS procedure, our SLP protocol is able to ensure that the final packings are truly jammed, produces disordered jammed packings with anomalously low densities, and is appreciably

  14. Vacuum Packed Mini-Raft.

    Science.gov (United States)

    1974-12-16

    the cloth, seam tapes, and attachments to shrink or pucker at any point on the life raft. —4— The life raft shall be free from any congealed mass of...be cut in strict accordance with the patterns, developed by the Engineering Department, which show seam allowance , size , shape and location of the...to the flow of the carbon dioxide gas or bir restriction by any component . The carbon dioxide shall enter the main tubes only. All the seams

  15. Two-Dimensional Bipyramid Plasmonic Nanoparticle Liquid Crystalline Superstructure with Four Distinct Orientational Packing Orders.

    Science.gov (United States)

    Shi, Qianqian; Si, Kae Jye; Sikdar, Debabrata; Yap, Lim Wei; Premaratne, Malin; Cheng, Wenlong

    2016-01-26

    Anisotropic plasmonic nanoparticles have been successfully used as constituent elements for growing ordered nanoparticle arrays. However, orientational control over their spatial ordering remains challenging. Here, we report on a self-assembled two-dimensional (2D) nanoparticle liquid crystalline superstructure (NLCS) from bipyramid gold nanoparticles (BNPs), which showed four distinct orientational packing orders, corresponding to horizontal alignment (H-NLCS), circular arrangement (C-NLCS), slanted alignment (S-NLCS), and vertical alignment (V-NLCS) of constituent particle building elements. These packing orders are characteristic of the unique shape of BNPs because all four packing modes were observed for particles with various sizes. Nevertheless, only H-NLCS and V-NLCS packing orders were observed for the free-standing ordered array nanosheets formed from a drying-mediated self-assembly at the air/water interface of a sessile droplet. This is due to strong surface tension and the absence of particle-substrate interaction. In addition, we found the collective plasmonic coupling properties mainly depend on the packing type, and characteristic coupling peak locations depend on particle sizes. Interestingly, surface-enhanced Raman scattering (SERS) enhancements were heavily dependent on the orientational packing ordering. In particular, V-NLCS showed the highest Raman enhancement factor, which was about 77-fold greater than the H-NLCS and about 19-fold greater than C-NLCS. The results presented here reveal the nature and significance of orientational ordering in controlling plasmonic coupling and SERS enhancements of ordered plasmonic nanoparticle arrays.

  16. Barrier properties of k-mer packings

    Science.gov (United States)

    Lebovka, N.; Khrapatiy, S.; Vygornitskyi; Pivovarova, N.

    2014-08-01

    This work discusses numerical studies of the barrier properties of k-mer packings by the Monte Carlo method. The studied variants of regular and non-regular arrangements on a square lattice included models of random sequential adsorption (RSA) and random deposition (RD). The discrete problem of diffusion through the bonds of a square lattice was considered. The k-mers were perfectly oriented perpendicular to the diffusion direction and blocked certain fraction of bonds fb against diffusion. The barrier efficiency was estimated by calculation of the ratio D/Do where D is diffusion coefficient in direction perpendicular to the orientation of k-mers and Do is the same value for diffusion on the square lattice without blocked bonds, i.e., at fb=0. The value of k varied from 1 to 512 and different lattice sizes up to L=8192 lattice units were used. For dense packings (p=1), the obtained D/Do versus fb dependences deviated from the theoretical prediction of effective medium (EM) theory and deviation was the most obvious for the regular non-staggered arrangement. For loose RSA and RD packings, the percolation like-behavior of D/Do with threshold at fb=p∞ was observed and the data evidenced that their barrier properties at large values of k may be more effective than those of some dense packings. Such anomalous behavior can reflect the details of k-mer spatial organization (aggregation) and structure of pores in RD and RSA packings. The contradictions between simulation data and predictions of EM theory were also discussed.

  17. Characterization of maximally random jammed sphere packings. II. Correlation functions and density fluctuations

    Science.gov (United States)

    Klatt, Michael A.; Torquato, Salvatore

    2016-08-01

    In the first paper of this series, we introduced Voronoi correlation functions to characterize the structure of maximally random jammed (MRJ) sphere packings across length scales. In the present paper, we determine a variety of different correlation functions that arise in rigorous expressions for the effective physical properties of MRJ sphere packings and compare them to the corresponding statistical descriptors for overlapping spheres and equilibrium hard-sphere systems. Such structural descriptors arise in rigorous bounds and formulas for effective transport properties, diffusion and reactions constants, elastic moduli, and electromagnetic characteristics. First, we calculate the two-point, surface-void, and surface-surface correlation functions, for which we derive explicit analytical formulas for finite hard-sphere packings. We show analytically how the contact Dirac delta function contribution to the pair correlation function g2(r ) for MRJ packings translates into distinct functional behaviors of these two-point correlation functions that do not arise in the other two models examined here. Then we show how the spectral density distinguishes the MRJ packings from the other disordered systems in that the spectral density vanishes in the limit of infinite wavelengths; i.e., these packings are hyperuniform, which means that density fluctuations on large length scales are anomalously suppressed. Moreover, for all model systems, we study and compute exclusion probabilities and pore size distributions, as well as local density fluctuations. We conjecture that for general disordered hard-sphere packings, a central limit theorem holds for the number of points within an spherical observation window. Our analysis links problems of interest in material science, chemistry, physics, and mathematics. In the third paper of this series, we will evaluate bounds and estimates of a host of different physical properties of the MRJ sphere packings that are based on the

  18. Effect of Bending on the Electrical Characteristics of Flexible Organic Single Crystal-based Field-effect Transistors.

    Science.gov (United States)

    Ho, Man-Tzu; Tao, Yu-Tai

    2016-11-07

    The charge transport in an organic semiconductor depends highly on the molecular packing in the crystal, which influences the electronic coupling immensely. However, in soft electronics, in which organic semiconductors play a critical role, the devices will be bent or folded repeatedly. The effect of bending on the crystal packing and thus the charge transport is crucial to the performance of the device. In this manuscript, we describe the protocol to bend a single crystal of 5,7,12,16-tetrachloro-6,13-diazapentacene (TCDAP) in the field-effect transistor configuration and to obtain reproducible I-V characteristics upon bending the crystal. The results show that bending a field-effect transistor prepared on a flexible substrate results in nearly reversible yet opposite trends in charge mobility, depending on the bending direction. The mobility increases when the device is bent toward the top gate/dielectric layer (upward, compressive state) and decreases when bent toward the crystal/substrate side (downward, tensile state). The effect of bending curvature was also observed, with greater mobility change resulting from higher bending curvature. It is suggested that the intermolecular π-π distance changes upon bending, thereby influencing the electronic coupling and the subsequent carrier transport ability.

  19. Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

    KAUST Repository

    Wang, Haitao

    2014-01-01

    The molecular aggregation structure of 5,5′-bis(naphthalen-2-yl)-2,2′-bi(1,3,4-oxadiazole) (BOXD-NP) was studied by computing the intermolecular interaction potential energy surface (PES) at density functional theory level based on a dimer model. All B3LYP, CAM-B3LYP and M062x functionals can yield a reliable isolated molecular geometry. The conformation of BOXD-NP obtained with all methods is perfectly planar, indicating good conjugation ability between oxadiazole and naphthalene rings. The vibrational frequencies of BOXD-NP were also calculated using the B3LYP/6-311+G∗∗ method, which showed great consistency with the experimental observations and makes the assignments of the IR spectra more solid. It was revealed that the lowest excited state of BOXD-NP should be assigned as a highly allowed π-π∗ state by TD-DFT calculation. Considering the non-covalent interactions in molecular aggregates, the M062x functional was applied in the construction of the PES. Besides the packing structure found in the crystals, PES also predicted several stable structures, indicating that PES has great ability in guiding molecular self-assembly. Symmetry Adapted Perturbation Theory (SAPT) analysis on these energy-minimum molecular stacking structures revealed that London dispersion forces are the strongest attractive component in the binding. This journal is

  20. Modified strip packing heuristics for the rectangular variable-sized bin packing problem

    Directory of Open Access Journals (Sweden)

    FG Ortmann

    2010-06-01

    Full Text Available Two packing problems are considered in this paper, namely the well-known strip packing problem (SPP and the variable-sized bin packing problem (VSBPP. A total of 252 strip packing heuristics (and variations thereof from the literature, as well as novel heuristics proposed by the authors, are compared statistically by means of 1170 SPP benchmark instances in order to identify the best heuristics in various classes. A combination of new heuristics with a new sorting method yields the best results. These heuristics are combined with a previous heuristic for the VSBPP by the authors to find good feasible solutions to 1357 VSBPP benchmark instances. This is the largest statistical comparison of algorithms for the SPP and the VSBPP to the best knowledge of the authors.

  1. Mass transfer characteristics in a rotating packed bed with split packing

    Institute of Scientific and Technical Information of China (English)

    Youzhi Liu; Deyin Gu; Chengcheng Xu; Guisheng Qi; Weizhou Jiao

    2015-01-01

    The rotating packed bed (RPB) with split packing is a novel gas–liquid contactor, which intensifies the mass transfer processes controlled by gas-side resistance. To assess its efficacy, the mass transfer characteristics with adjacent rings in counter-rotation and co-rotation modes in a split packing RPB were studied experimentally. The physical absorption system NH3–H2O was used for characterizing the gas volumetric mass transfer coeffi-cient (kyae) and the effective interfacial area (ae) was determined by chemical absorption in the CO2–NaOH sys-tem. The variation in kyae and ae with the operating conditions is also investigated. The experimental results indicated that kyae and ae for counter-rotation of the adjacent packing rings in the split packing RPB were higher than those for co-rotation, and both counter-rotation and co-rotation of the split packing RPB were superior over conventional RPBs under the similar operating conditions.

  2. Crystal science fundamentals

    OpenAIRE

    Ramachandran, V.; Halfpenny, PJ; Roberts, KJ

    2017-01-01

    The fundamentals of crystal science notably crystallography, crystal chemistry, crystal defects, crystal morphology and the surface chemistry of crystals are introduced with particular emphasis on organic crystals.

  3. Crystallization kinetics of colloidal binary mixtures with depletion attraction.

    Science.gov (United States)

    Kozina, Anna; Díaz-Leyva, Pedro; Palberg, Thomas; Bartsch, Eckhard

    2014-12-21

    In this work the crystallization kinetics of colloidal binary mixtures with attractive interaction potential (Asakura-Oosawa) has been addressed. Parameters such as fraction of crystals, linear crystal dimension and crystal packing have been quantified in order to understand how the crystal formation is driven in terms of the depth of the attractive potential and the composition of the binary mixture (described by the number ratio). It was found that inside the eutectic triangle, crystallization is mainly governed by nucleation and the crystal packing is close to the close-packing of hard spheres. Moving out from the eutectic triangle towards small component results in the crystallization of small spheres. Enrichment of the eutectic mixture with large component results in the crystallization of both large and small spheres, however, the kinetics are completely different from those of the eutectic composition. Crosslinked polystyrene microgels with nearly hard sphere interactions were used as model systems. Attraction was introduced by addition of linear polystyrene. The time evolution of crystallization has been followed by static light scattering.

  4. Appolonian Packing and Fractal Shape of Grains Improving Geomechanical Properties in Engineering Geology

    Science.gov (United States)

    Hecht, C. A.

    Fractal packing and highly irregular shaped particles increase the mechanical properties of rocks and building materials. This suggests that fractal methods are good tools for modeling particle mixes with efficient properties like maximum strength and maximum surface area or minimum porosity and minimum permeability. However gradings and packings are calculated by ``Euclidean'' disk models and sphere models. Surprisingly even the simplest models are far more complex than they appear. The fractal ``Appolonian packing model'' is proposed as the most universal two-dimensional packing model. However the inhomogeneity of gradings and the irregularity of natural grain shapes and surfaces are not reflected by these models. Consequently calculations are often far from empirical observations and experimental results. A thorough quantification of packings and gradings is important for many reasons and still a matter of intense investigation and controversial discussion. This study concentrates on fractal models for densely packed non-cohesive rocks, crushed mineral assemblages, concrete and asphalt mixtures. A summary of fractal grain size distributions with linear cumulative curves on log-log plots is presented for these mixtures. It is shown that fractal two-dimensional and three-dimensional models for dense packings reflect different physical processes of material mixing or geological deposition. The results from shear-box experiments on materials with distinct grain size distributions show a remarkable increase of the mechanical strength from non-fractal to fractal mixtures. It is suggested that fractal techniques need more systematical application and correlation with results from material testing experiments in engineering geology. The purpose of future work should lead towards the computability of dense packings of angular particles in three dimensions.

  5. Crystallization Growth of Single Crystal Cu by ContinuousCasting

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Crystallization growth of single-crystal Cu by continuous casting has been investigated using selfdesigned horizontal continuous casting equipment and XRD. Experimental results showed that the crystallization plane of (311), (220) and (111) were eliminated sequentially in evolutionary process. The final growth plane of crystal was (200), the direction of crystallization was [100],the growth direction of both sides of the rod inclined to axis, and the degree of deviation of direction [100] from the crystal axis was less than 10. In order to produce high quality single crystal, the solid-liquid interface morphology must be smooth, even be planar.

  6. 29 CFR 784.135 - “Packing.”

    Science.gov (United States)

    2010-07-01

    ... 29 Labor 3 2010-07-01 2010-07-01 false âPacking.â 784.135 Section 784.135 Labor Regulations... First Processing, Canning, Or Packing of Marine Products Under Section 13(a)(5) § 784.135 “Packing.” The packing of the various named marine products at sea as an incident to, or in conjunction with, the...

  7. Routing Trains Through Railway Junctions: A New Set Packing Approach

    DEFF Research Database (Denmark)

    Lusby, Richard; Larsen, Jesper; Ryan, David

    The problem of routing trains through railway junctions is an integral part of railway operations. Large junctions are highly interconnected networks of track where multiple railway lines meet, intersect, and split. The number of possible routings makes this a very complicated problem. Here we show...... how the problem can be formulated as a set packing model. To exploit the structure of the problem we present a solution procedure which entails solving the dual of this formulation through the dynamic addition of violated cuts (primal variables). A discussion of the variable (train path) generation...

  8. How to beat the sphere-packing bound with feedback

    OpenAIRE

    Sahai, Anant

    2006-01-01

    The sphere-packing bound $E_{sp}(R)$ bounds the reliability function for fixed-length block-codes. For symmetric channels, it remains a valid bound even when strictly causal noiseless feedback is allowed from the decoder to the encoder. To beat the bound, the problem must be changed. While it has long been known that variable-length block codes can do better when trading-off error probability with expected block-length, this correspondence shows that the {\\em fixed-delay} setting also present...

  9. Packing Effect of Excluded Volume on Hard-Sphere Colloids

    Institute of Scientific and Technical Information of China (English)

    肖长明; 金国钧; 马余强

    2001-01-01

    We apply the principle of maximum entropy to consider the excluded volume effect on the phase separation of binary mixtures consisting of hard spheres with two different diameters. We show that a critical volume fraction of hard spheres exists locating the packing of large spheres. In particular, through numerical calculation, we have found that the critical volume fraction becomes lower when the ratio α = σ1/σ2 of large-to-small sphere diameters increases, but becomes higher when the ratio of the large sphere volume fraction to the total volume fraction of large and small spheres increases.

  10. Structural, quantum chemical, vibrational and thermal studies of a hydrogen bonded zwitterionic co-crystal (nicotinic acid: pyrogallol)

    Science.gov (United States)

    Prabha, E. Arockia Jeya Yasmi; Kumar, S. Suresh; Athimoolam, S.; Sridhar, B.

    2017-02-01

    In the present work, a new co-crystal of nicotinic acid with pyrogallol (NICPY) has been grown in the zwitterionic form and the corresponding structural, vibrational, thermal, solubility and anti-cancer characteristics have been reported. The single crystal X-ray diffraction analysis confirms that the structural molecular packing of the crystal stabilized through N-H⋯O and O-H⋯O hydrogen bond. The stabilization energy of the hydrogen bond motifs were calculated in the solid state. Vibrational spectral studies such as Fourier transform-infrared (FT-IR) and FT-Raman were adopted to understand the zwitterionic co-crystalline nature of the compound, which has been compared with theoretically calculated vibrational frequencies. The thermal stability of the grown co-crystal was analyzed by TG/DTA study. The solubility of the NICPY co-crystal was investigated in water at different temperature and compared with that of the nicotinic acid, which is the parent compound of NICPY co-crystal. The grown crystals were treated with human cervical cancer cell line (HeLa) to analyze the cytotoxicity of NICPY crystals and compared with the parent compound, which shows that NICPY has moderate activity against human cervical cancer cell line.

  11. Is incest common in gray wolf packs?

    Science.gov (United States)

    Smith, D.; Meier, T.; Geffen, E.; Mech, L.D.; Burch, J.W.; Adams, L.G.; Wayne, R.K.

    1997-01-01

    Wolf packs generally consist of a breeding pair and their maturing offspring that help provision and protect pack young. Because the reproductive tenure in wolves often is short, reproductively mature offspring might replace their parents, resulting in sibling or parent-offspring matings. To determine the extent of incestuous pairings, we measure relatedness based on variability in 20 microsatellite loci of mated pairs, parent-offspring pairs and siblings in two populations of gray wolves. Our 16 sampled mated pairs had values of relatedness not overlapping those of known parent-offspring or sibling dyads, which is consistent with their being unrelated or distantly related. These results suggest that full siblings or a parent and their offspring rarely mate and that incest avoidance is an important constraint on gray wolf behavioral ecology.

  12. Packing and Disorder in Substituted Fullerenes

    KAUST Repository

    Tummala, Naga Rajesh

    2016-07-15

    Fullerenes are ubiquitous as electron-acceptor and electron-transport materials in organic solar cells. Recent synthetic strategies to improve the solubility and electronic characteristics of these molecules have translated into a tremendous increase in the variety of derivatives employed in these applications. Here, we use molecular dynamics (MD) simulations to examine the impact of going from mono-adducts to bis- and tris-adducts on the structural, cohesive, and packing characteristics of [6,6]-phenyl-C60-butyric acid methyl ester (PCBM) and indene-C60. The packing configurations obtained at the MD level then serve as input for density functional theory calculations that examine the solid-state energetic disorder (distribution of site energies) as a function of chemical substitution. The variations in structural and site-energy disorders reflect the fundamental materials differences among the derivatives and impact the performance of these materials in thin-film electronic devices.

  13. 27 CFR 24.255 - Bottling or packing wine.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Bottling or packing wine..., DEPARTMENT OF THE TREASURY LIQUORS WINE Storage, Treatment and Finishing of Wine Bottling, Packing, and Labeling of Wine § 24.255 Bottling or packing wine. (a) General. Proprietors of a bonded wine premises and...

  14. 48 CFR 552.211-87 - Export packing.

    Science.gov (United States)

    2010-10-01

    ... 48 Federal Acquisition Regulations System 4 2010-10-01 2010-10-01 false Export packing. 552.211-87... FORMS SOLICITATION PROVISIONS AND CONTRACT CLAUSES Text of Provisions and Clauses 552.211-87 Export packing. As prescribed in 511.204(b)(7), insert the following clause: Export Packing (JAN 2010) (a...

  15. 48 CFR 552.211-75 - Preservation, Packaging and Packing.

    Science.gov (United States)

    2010-10-01

    ... and Packing. 552.211-75 Section 552.211-75 Federal Acquisition Regulations System GENERAL SERVICES....211-75 Preservation, Packaging and Packing. As prescribed in 511.204(b)(2), insert the following clause: Preservation, Packaging, and Packing (FEB 1996) Unless otherwise specified, all items shall...

  16. 7 CFR 319.37-9 - Approved packing material.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 5 2010-01-01 2010-01-01 false Approved packing material. 319.37-9 Section 319.37-9..., and Other Plant Products 1,2 § 319.37-9 Approved packing material. Any restricted article at the time of importation or offer for importation into the United States shall not be packed in a...

  17. 48 CFR 211.272 - Alternate preservation, packaging, and packing.

    Science.gov (United States)

    2010-10-01

    ..., packaging, and packing. 211.272 Section 211.272 Federal Acquisition Regulations System DEFENSE ACQUISITION... Requirements Documents 211.272 Alternate preservation, packaging, and packing. Use the provision at 252.211-7004, Alternate Preservation, Packaging, and Packing, in solicitations which include...

  18. 75 FR 31283 - Clarification of Parachute Packing Authorization

    Science.gov (United States)

    2010-06-03

    ... Federal Aviation Administration 14 CFR Part 65 RIN 2120-AJ08 Clarification of Parachute Packing...) was expressly limited to packing a main parachute of a dual-parachute system for personal use...'' situations, parachute packing must be accomplished by or overseen by an appropriate current...

  19. 48 CFR 452.247-73 - Packing for Overseas Shipment.

    Science.gov (United States)

    2010-10-01

    ... 48 Federal Acquisition Regulations System 4 2010-10-01 2010-10-01 false Packing for Overseas Shipment. 452.247-73 Section 452.247-73 Federal Acquisition Regulations System DEPARTMENT OF AGRICULTURE... Packing for Overseas Shipment. As prescribed in 447.305-10(c), insert the following clause: Packing...

  20. 48 CFR 452.247-72 - Packing for Domestic Shipment.

    Science.gov (United States)

    2010-10-01

    ... 48 Federal Acquisition Regulations System 4 2010-10-01 2010-10-01 false Packing for Domestic Shipment. 452.247-72 Section 452.247-72 Federal Acquisition Regulations System DEPARTMENT OF AGRICULTURE... Packing for Domestic Shipment. As prescribed in 447.305-10(b), insert the following clause: Packing...

  1. 7 CFR 51.2927 - Marking and packing requirements.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Marking and packing requirements. 51.2927 Section 51... STANDARDS) United States Standards for Grades of Apricots Marking and Packing Requirements § 51.2927 Marking and packing requirements. The minimum size or numerical count of the apricots in any package shall...

  2. 48 CFR 852.214-73 - Alternate packaging and packing.

    Science.gov (United States)

    2010-10-01

    ... packing. 852.214-73 Section 852.214-73 Federal Acquisition Regulations System DEPARTMENT OF VETERANS....214-73 Alternate packaging and packing. As prescribed in 814.201-6(b)(3), insert the following provision: Alternate Packaging and Packing (JAN 2008) The bidder's offer must clearly indicate the...

  3. 48 CFR 552.211-77 - Packing List.

    Science.gov (United States)

    2010-10-01

    ... 48 Federal Acquisition Regulations System 4 2010-10-01 2010-10-01 false Packing List. 552.211-77... FORMS SOLICITATION PROVISIONS AND CONTRACT CLAUSES Text of Provisions and Clauses 552.211-77 Packing List. As prescribed in 511.204(c), insert the following clause: Packing List (FEB 1996) (a) A...

  4. 36 CFR 1002.16 - Horses and pack animals.

    Science.gov (United States)

    2010-07-01

    ... 36 Parks, Forests, and Public Property 3 2010-07-01 2010-07-01 false Horses and pack animals. 1002... AND RECREATION § 1002.16 Horses and pack animals. The following are prohibited: (a) The use of animals other than those designated as “pack animals” for purposes of transporting equipment. (b) The use...

  5. 36 CFR 34.10 - Saddle and pack animals.

    Science.gov (United States)

    2010-07-01

    ... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Saddle and pack animals. 34... INTERIOR EL PORTAL ADMINISTRATIVE SITE REGULATIONS § 34.10 Saddle and pack animals. The use of saddle and pack animals is prohibited without a permit from the Superintendent....

  6. 36 CFR 2.16 - Horses and pack animals.

    Science.gov (United States)

    2010-07-01

    ... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Horses and pack animals. 2.16... RESOURCE PROTECTION, PUBLIC USE AND RECREATION § 2.16 Horses and pack animals. The following are prohibited: (a) The use of animals other than those designated as “pack animals” for purposes of...

  7. CoolPack – Simulation tools for refrigeration systems

    DEFF Research Database (Denmark)

    Jakobsen, Arne; Rasmussen, Bjarne D.; Andersen, Simon Engedal

    1999-01-01

    CoolPack is a collection of programs used for energy analysis and optimisation of refrigeration systems. CoolPack is developed at the Department of Energy Engineering at the Technical University of Denmark. The Danish Energy Agency finances the project. CoolPack is freeware and can be downloaded...

  8. Partitioning And Packing Equations For Parallel Processing

    Science.gov (United States)

    Arpasi, Dale J.; Milner, Edward J.

    1989-01-01

    Algorithm developed to identify parallelism in set of coupled ordinary differential equations that describe physical system and to divide set into parallel computational paths, along with parts of solution proceeds independently of others during at least part of time. Path-identifying algorithm creates number of paths consisting of equations that must be computed serially and table that gives dependent and independent arguments and "can start," "can end," and "must end" times of each equation. "Must end" time used subsequently by packing algorithm.

  9. Flaming Pear Creative Pack1.0

    Institute of Scientific and Technical Information of China (English)

    Kane

    2003-01-01

    Flaming Pear是个一直给我留下深刻印象的软件开发公司。我以前评论过很多这个公司的插件,每一次都是不错的经历。同样的优良传统同样体现在Flaming Pear的新品Creative Pack1.0

  10. Sensory Analysis of Stored Tray Pack Foods

    Science.gov (United States)

    1989-12-01

    Milk chocolate brown. ODOR: Sweet, typical of heat processed milk cocoa . FLAVOR: Sweet, full milk cocoa flavor. TEXTURE: Smooth, medium thick...7B DEGREES 100 DEGREES 6. DESSERTS Chocolate Pudding There was no significant finding with this Tray Pack item. Marble Cake At 70°F, the effect...and 6 months. The main effect of temperature on acceptability of this item was not significant. Chocolate Cake At 70°F, there was a significant

  11. Effects of Nasopore Packing on Dacryocystorhinostomy

    OpenAIRE

    Jang, Sun Young; Lee, Kyou Ho; Lee, Sang Yeul; Yoon, Jin Sook

    2013-01-01

    Purpose To investigate the effects of placement of the absorbable packing material Nasopore at the anastomosis site of newly formed mucosal flaps on postoperative re-bleeding, discomfort, and on the success rate of dacryocystorhinostomy (DCR). Methods A review of the medical records of patients with primary acquired nasolacrimal duct obstruction that underwent external or endonasal DCR by a single surgeon was performed. The degree of re-bleeding, discomfort, and postoperative results, includi...

  12. New AFM Techniques for Investigating Molecular Growth Mechanisms of Protein Crystals

    Science.gov (United States)

    Li, Huayu; Nadarajah, Arunan; Konnert, John H.; Pusey, Marc L.

    1998-01-01

    Atomic Force Microscopy (AFM) has emerged as a powerful technique for investigating protein crystal growth. Earlier AFM studies were among the first to demonstrate that these crystals grew by dislocation and 2D nucleation growth mechanisms [1]. These investigations were restricted to the micron range where only surface features, such as dislocation hillocks and 2D islands are visible. Most AFM instruments can scan at higher resolutions and have the potential to resolve individual protein molecules at nanometer ranges. Such scans are essential for determining the molecular packing arrangements on crystal faces and for probing the growth process at the molecular level. However, at this resolution the AFM tip influences the image produced, with the resulting image being a convolution of the tip shape and the surface morphology [2]. In most studies this problem is resolved by deconvoluting the image to obtain the true surface morphology. Although deconvolution routines work reasonably well for simple one- dimensional shapes, for complex surfaces this approach does not produce accurate results. In this study we devised a new approach which takes advantage of the precise molecular order of crystal surfaces, combined with the knowledge of individual molecular shapes from the crystallographic data of the protein and the AFM tip shape. This information is used to construct expected theoretical AFM images by convoluting the tip shape with the constructed crystal surface shape for a given surface packing arrangement. By comparing the images from actual AFM scans with the constructed ones for different possible surface packing arrangements, the correct packing arrangement can be conclusively determined. This approach was used in this study to determine the correct one from two possible packing arrangements on (I 10) faces of tetragonal lysozyme crystals. Another novel AFM technique was also devised to measure the dimension of individual growth units of the crystal faces

  13. Conical wave propagation and diffraction in two-dimensional hexagonally packed granular lattices.

    Science.gov (United States)

    Chong, C; Kevrekidis, P G; Ablowitz, M J; Ma, Yi-Ping

    2016-01-01

    Linear and nonlinear mechanisms for conical wave propagation in two-dimensional lattices are explored in the realm of phononic crystals. As a prototypical example, a statically compressed granular lattice of spherical particles arranged in a hexagonal packing configuration is analyzed. Upon identifying the dispersion relation of the underlying linear problem, the resulting diffraction properties are considered. Analysis both via a heuristic argument for the linear propagation of a wave packet and via asymptotic analysis leading to the derivation of a Dirac system suggests the occurrence of conical diffraction. This analysis is valid for strong precompression, i.e., near the linear regime. For weak precompression, conical wave propagation is still possible, but the resulting expanding circular wave front is of a nonoscillatory nature, resulting from the complex interplay among the discreteness, nonlinearity, and geometry of the packing. The transition between these two types of propagation is explored.

  14. Thermodynamics of the hexagonal close-packed iron-nitrogen system from first-principles

    DEFF Research Database (Denmark)

    Bakkedal, Morten Bjørn

    is assumed fixed.The models are developed entirely from first-principles calculations based on fundamen-tal quantum mechanical calculation through the density functional theory approach with the atomic numbers and crystal structures as the only input parameters. A complete thermody-namic description should......First-principles thermodynamic models are developed for the hexagonal close-packed ε-Fe-N system. The system can be considered as a hexagonal close-packed host lattice of iron atoms and with the nitrogen atoms residing on a sublattice formed by the octahedral interstices. The iron host lattice......, at least in principle, include vibrational as well as configurational contributions. As both contributions are computationally very demanding in first-principles calculations, the present work is divided in two parts, with a detailed accounts of each of these contributions.Vibrational degrees of freedom...

  15. A HARMONIC ALGORITHM FOR THE 3D STRIP PACKING PROBLEM

    OpenAIRE

    Bansal, Nikhil; Han, X.; Iwama, K.; Sviridenko, M.; Zhang, Guochuan

    2013-01-01

    htmlabstractIn the three-dimensional (3D) strip packing problem, we are given a set of 3D rectangular items and a 3D box $B$. The goal is to pack all the items in $B$ such that the height of the packing is minimized. We consider the most basic version of the problem, where the items must be packed with their edges parallel to the edges of $B$ and cannot be rotated. Building upon Caprara's work for the two-dimensional (2D) bin packing problem, we obtain an algorithm that, given any $\\epsilon>0...

  16. High-throughput crystallization screening.

    Science.gov (United States)

    Skarina, Tatiana; Xu, Xiaohui; Evdokimova, Elena; Savchenko, Alexei

    2014-01-01

    Protein structure determination by X-ray crystallography is dependent on obtaining a single protein crystal suitable for diffraction data collection. Due to this requirement, protein crystallization represents a key step in protein structure determination. The conditions for protein crystallization have to be determined empirically for each protein, making this step also a bottleneck in the structure determination process. Typical protein crystallization practice involves parallel setup and monitoring of a considerable number of individual protein crystallization experiments (also called crystallization trials). In these trials the aliquots of purified protein are mixed with a range of solutions composed of a precipitating agent, buffer, and sometimes an additive that have been previously successful in prompting protein crystallization. The individual chemical conditions in which a particular protein shows signs of crystallization are used as a starting point for further crystallization experiments. The goal is optimizing the formation of individual protein crystals of sufficient size and quality to make them suitable for diffraction data collection. Thus the composition of the primary crystallization screen is critical for successful crystallization.Systematic analysis of crystallization experiments carried out on several hundred proteins as part of large-scale structural genomics efforts allowed the optimization of the protein crystallization protocol and identification of a minimal set of 96 crystallization solutions (the "TRAP" screen) that, in our experience, led to crystallization of the maximum number of proteins.

  17. Stability of orientationally disordered crystal structures of colloidal hard dumbbells.

    Science.gov (United States)

    Marechal, Matthieu; Dijkstra, Marjolein

    2008-06-01

    We study the stability of orientationally disordered crystal phases in a suspension of colloidal hard dumbbells using Monte Carlo simulations. For dumbbell bond length L/sigmafcc structure for a large part of the stable plastic crystal regime. In addition, we study the stability of an orientationally disordered aperiodic crystal structure in which the spheres of the dumbbells are on a random-hexagonal-close-packed lattice, and the dumbbells are formed by taking random pairs of neighboring spheres. Using free-energy calculations, we determine the fluid-aperiodic crystal and periodic-aperiodic crystal coexistence regions for L/sigma>0.88 .

  18. Modelling of Packed Co Nanorods for Hard Magnetic Applications

    Directory of Open Access Journals (Sweden)

    Toson P.

    2014-07-01

    Full Text Available We present a numerical algorithm based on the bullet physics library to generate densely packed (39% - 41% structures of high-aspect-ratio nanorods for finite element micromagnetic simulations. The coercivities µ0Hc of the corresponding Cobalt nanorod structures vary between 0.50T and 0.67T, depending on the overall orientation of nanorods, which is in good agreement with experimental results. The simulations make it possible to estimate the coercivity loss due to incoherent reversal processes (27% as well as the gain due to shape anisotropy (59%. Our calculations show permanent magnets consisting of packed Co nanorods with an energy density product (BHmax of 83kJ/m3. We estimate that this value can be increased to 103kJ/m3 by increasing the packing density from 40% to 45%. Another way to optimize (BHmax is the usage of novel materials. By varying the anisotropy constant K1 and the saturation polarisation JS we found lower limits for these parameters to reach a certain energy density product. To increase (BHmax to 160 kJ/m3, K1 and JS have to be in the order of 450kJ/m3 and 2.25T, respectively. The thermal stability of this approach was verified by elastic band calculations. Cobalt nanorods with a diameter of 10nm and a height of 50nm are thermally stable at room temperature, but problematic at 900K. Doubling the nanorods' height to 100nm increases that limit considerably.

  19. Granule Size Distribution and Porosity of Granule Packing

    Institute of Scientific and Technical Information of China (English)

    DAI Shu-hua; SHEN Feng-man; YU Ai-bing

    2008-01-01

    The granule size distribution and the porosity of the granule packing process were researched.For realizing the optimizing control of the whole sintering production process,researchers must know the factors influencing the granule size distribution and the porosity.Therefore,tests were carried out in the laboratory with regard to the influences of the size and size distribution of raw materials and the total moisture content on the size and size distribution of granule.Moreover,tests for finding out the influences of the moisture content and the granule volume fraction on the porosity were also carried out.The results show that (1) the raw material has little influence on granulation when its size is in the range of 0.51 mm to 1.0 mm;(2) the influence of the material size on granule size plays a dominant role,and in contrast,the moisture content creates a minor effect on granule size;(3) in binary packing system,with the increase in the constituent volume fraction,the porosity initially increases and then decreases,and there is a minimum value on the porosity curve of the binary mixture system;(4) the minimum value of the porosity in binary packing system occurs at different locations for different moisture contents,and this value shifts from right to left on the porosity curve with increasing the moisture content;(5) the addition of small granules to the same size component cannot create a significant influence on the porosity,whereas the addition of large granules to the same system can greatly change the porosity.

  20. Implicit motivational impact of pictorial health warning on cigarette packs.

    Directory of Open Access Journals (Sweden)

    Eliane Volchan

    Full Text Available OBJECTIVE: The use of pictorial warning labels on cigarette packages is one of the provisions included in the first ever global health treaty by the World Health Organization against the tobacco epidemic. There is substantial evidence demonstrating the effectiveness of graphic health warning labels on intention to quit, thoughts about health risks and engaging in cessation behaviors. However, studies that address the implicit emotional drives evoked by such warnings are still underexplored. Here, we provide experimental data for the use of pictorial health warnings as a reliable strategy for tobacco control. METHODS: Experiment 1 pre-tested nineteen prototypes of pictorial warnings to screen for their emotional impact. Participants (n = 338 were young adults balanced in gender, smoking status and education. Experiment 2 (n = 63 tested pictorial warnings (ten that were stamped on packs. We employed an innovative set-up to investigate the impact of the warnings on the ordinary attitude of packs' manipulation, and quantified judgments of warnings' emotional strength and efficacy against smoking. FINDINGS: Experiment 1 revealed that women judged the warning prototypes as more aversive than men, and smokers judged them more aversive than non-smokers. Participants with lower education judged the prototypes more aversive than participants with higher education. Experiment 2 showed that stamped warnings antagonized the appeal of the brands by imposing a cost to manipulate the cigarette packs, especially for smokers. Additionally, participants' judgments revealed that the more aversive a warning, the more it is perceived as effective against smoking. CONCLUSIONS: Health warning labels are one of the key components of the integrated approach to control the global tobacco epidemic. The evidence presented in this study adds to the understanding of how implicit responses to pictorial warnings may contribute to behavioral change.

  1. Numerical Simulation of Random Close Packing with Tetrahedra

    Institute of Scientific and Technical Information of China (English)

    LI Shui-Xiang; ZHAO Jian; ZHOU Xuan

    2008-01-01

    The densest packing of tetrahedra is still an unsolved problem.Numerical simulations of random close packing of tetrahedra are carried out with a sphere assembly model and improved relaxation algorithm. The packing density and average contact number obtained for random close packing of regular tetrahedra is 0.6817 and 7.21respectively,while the values of spheres are 0.6435 and 5.95.The simulation demonstrates that tetrahedra can be randomly packed denser than spheres.Random close packings of tetrahedra with a range of height are simulated as well.We find that the regular tetrahedron might be the optimal shape which gives the highest packing density of tetrahedra.

  2. Interaction between Proppant Packing, Reservoir Depletion, and Fluid Flow in Pore Space

    Science.gov (United States)

    Fan, M.; McClure, J. E.; Han, Y.; Chen, C.

    2016-12-01

    In the oil and gas industry, the performance of proppant pack in hydraulically created fractures has a significant influence on fracture conductivity. A better understanding of proppant transport and deposition pattern in a hydraulic fracture is vital for effective and economical production within oil and gas reservoirs. In this research, a numerical modeling approach, combining Particle Flow Code (PFC) and GPU-enhanced lattice Boltzmann simulator (GELBS), is adopted to advance the understanding of the interaction between proppant particle packing, depletion of reservoir formation, and transport of reservoir flow through the pore space. In this numerical work flow, PFC is used to simulate effective stress increase and proppant particle movement and rearrangement under increasing mechanical loading. The pore structure of the proppant pack evolves subsequently and the geometrical data are output for lattice Boltzmann (LB) simulation of proppant pack permeability. Three different proppant packs with fixed particle concentration and 12/18, 16/30, and 20/40 mesh sizes are generated. These proppant packs are compressed with specified loading stress and their subsequent geometries are used for fluid flow simulations. The simulation results are in good agreement with experimental observations, e.g., the conductivity of proppant packs decreases with increasing effective stress. Three proppant packs with the same average diameter were generated using different coefficients of variation (COVs) for the proppant diameter (namely cov5%, cov20%, and cov30%). By using the coupled PFC-LBM work flow, the proppant pack permeability as functions of effective stress and porosity is investigated. The results show that the proppant pack with a higher proppant diameter COV has lower permeability and porosity under the same effective stress, because smaller particles fill in the pore space between bigger particles. The relationship between porosity and permeability is also consistent with

  3. Enhancing ubiquitin crystallization through surface-entropy reduction.

    Science.gov (United States)

    Loll, Patrick J; Xu, Peining; Schmidt, John T; Melideo, Scott L

    2014-10-01

    Ubiquitin has many attributes suitable for a crystallization chaperone, including high stability and ease of expression. However, ubiquitin contains a high surface density of lysine residues and the doctrine of surface-entropy reduction suggests that these lysines will resist participating in packing interactions and thereby impede crystallization. To assess the contributions of these residues to crystallization behavior, each of the seven lysines of ubiquitin was mutated to serine and the corresponding single-site mutant proteins were expressed and purified. The behavior of these seven mutants was then compared with that of the wild-type protein in a 384-condition crystallization screen. The likelihood of obtaining crystals varied by two orders of magnitude within this set of eight proteins. Some mutants crystallized much more readily than the wild type, while others crystallized less readily. X-ray crystal structures were determined for three readily crystallized variants: K11S, K33S and the K11S/K63S double mutant. These structures revealed that the mutant serine residues can directly promote crystallization by participating in favorable packing interactions; the mutations can also exert permissive effects, wherein crystallization appears to be driven by removal of the lysine rather than by addition of a serine. Presumably, such permissive effects reflect the elimination of steric and electrostatic barriers to crystallization.

  4. Phononic crystals of poroelastic spheres

    Science.gov (United States)

    Alevizaki, A.; Sainidou, R.; Rembert, P.; Morvan, B.; Stefanou, N.

    2016-11-01

    An extension of the layer-multiple-scattering method to phononic crystals of poroelastic spheres immersed in a fluid medium is developed. The applicability of the method is demonstrated on specific examples of close-packed fcc crystals of submerged water-saturated meso- and macroporous silica microspheres. It is shown that, by varying the pore size and/or the porosity, the transmission, reflection, and absorption spectra of finite slabs of these crystals are significantly altered. Strong absorption, driven by the slow waves in the poroelastic material and enhanced by multiple scattering, leads to negligible transmittance over an extended frequency range, which might be useful for practical applications in broadband acoustic shielding. The results are analyzed by reference to relevant phononic dispersion diagrams in the viscous and inertial coupling limits, and a consistent interpretation of the underlying physics is provided.

  5. Dependence of crystallization of Brownian particles by sedimentation on the force direction

    Science.gov (United States)

    Sato, Masahide; Yusuf Hakim Widianto, Muhammad; Kanatsu, Youhei

    2015-11-01

    The formation of a large close-packed colloidal crystal with the fcc structure was observed during the sedimentation of colloidal particles in an inverted pyramidal pit [S. Matsuo et al., Appl. Phys. Lett. 82, 4285 (2003)]. Carrying out Brownian dynamics simulations, we confirmed that large grains with the fcc structure are formed when the apex angle of the inverted pyramidal container is suitable and the force direction is parallel to the the center axis [Y. Kanatsu and M. Sato, J. Phys. Soc. Jpn. 84, 044601 (2015)]. To form a high-quality colloidal crystal without defects, it is important to investigate in detail how the quality of a colloidal crystal is affected by the force direction and container shape. In this paper, we focus on the effect of the force direction on crystal quality and investigate how the ratio of the number of the hcp structured particles, Nhcp, to that of fcc structured particles, Nfcc, is affected by the force direction. In our simulation, the ratio of Nfcc to Nhcp is hardly changed when the force direction deviates from the central axis: Nfcc is much larger than Nhcp irrespective of the force direction. Thus, our results show that the crystal structure is insensitive to the force direction in forming a colloidal crystal by sedimentation in an inverted pyramidal container.

  6. Reply to comments on the inter-planar structures and lamellar packing of short and long chain zinc (II) n-alkanoates

    Science.gov (United States)

    Nelson, Peter N.; Ellis, Henry A.; Taylor, Richard A.

    2014-07-01

    The room temperature structure of zinc carboxylates from the butanoate to eicosanoate, adduced from single crystal and powder diffraction, solid state 13C NMR and FT-Infrared spectroscopies, density measurements and molecular calculations show carboxyl moieties coordinated to tetrahedral zinc (II) atoms via bridging bidentate bonding. The hydrocarbon chains exist in the fully extended all-trans conformation and are tilted at ca. 60° with respect to the metal planes. Moreover, the compounds crystallize in a monoclinic crystal system where the a axis is the principal axis, irrespective of chain length. Furthermore, whilst the short chain homologues (nc hydrocarbon chains are arranged as “overlapping” lamellar bilayers, which are not in the same plane. Odd-even alternation in the infrared, solid state 13C NMR, density and melting point data is due to greater intra-lamellar inter-planar van der Waals interactions as a result of different packing intimacies between odd and even chain compounds. However, for short chain compounds, nc hydrocarbon chain do not overlap; hence, odd-even alternation is not observed for these compounds.

  7. Role of layer packing for the electronic properties of the organic superconductor (BEDT-TTF ) 2Ag (CF3)4(TCE )

    Science.gov (United States)

    Altmeyer, Michaela; Valentí, Roser; Jeschke, Harald O.

    2015-06-01

    The charge-transfer compound (BEDT-TTF ) 2Ag (CF3)4(TCE ) crystallizes in three polymorphs with different alternating layers: While a phase with a κ packing motif has a low superconducting transition temperature of Tc=2.6 K , two phases with higher Tc of 9.5 and 11 K are multilayered structures consisting of α' and κ layers. We investigate these three systems within density functional theory and find that the α' layer shows different degrees of charge order for the two κ -α' systems and directly influences the electronic behavior of the conducting κ layer. We discuss the origin of the distinct behavior of the three polymorphs and propose a minimal tight-binding Hamiltonian for the description of these systems based on projective molecular Wannier functions.

  8. Liner surface improvements for low friction piston ring packs

    Science.gov (United States)

    Anderberg, C.; Dimkovski, Z.; Rosén, B.-G.

    2014-01-01

    The development of engine components in the automotive industry is governed by several constraints such as environmental legislation and customer expectations. About a half of the frictional losses in an internal combustion engine come from the interactions between the piston assembly and cylinder liner surface. The tribological considerations in the contact between the piston ring and cylinder liner have attracted much attention over the past few decades. Many non-conventional cylinder liner finishes have been, and are being, developed with the aim to reduce friction losses and oil consumption, but the effects of the surface finish on piston ring pack performance is not well understood. One way of reducing friction in the cylinder system is to reduce the tangential load from the piston ring pack, focusing on the oil control ring. However, the side-effect of this is a disappointingly increased oil consumption. In this study a number of different cylinder liner surface specifications were developed and implemented in test engines with the aim of maintaining the level for oil consumption when decreasing the tangential load for the piston ring pack. To improve our understanding of the result, the same surfaces were evaluated in elastic and elasto-plastic rough contact and hydrodynamic flow simulation models. It is shown that oil consumption is strongly related to surface texture on the cylinder liners and at lower speeds (900-1200 rpm), a ‘rougher surface’ with a high core (e.g. Sk) and valley roughness (e.g. Svk) results in higher oil consumption. At the medium speed range (1200-3600 rpm), oil consumption continues to dominate for the ‘rough’ surfaces but with a visible influence of a lower oil consumption for a decreased roughness within the ‘rough’ surface group. ‘Smooth’ surfaces with a ‘smooth’ core (Sk), irrespective of the valley component (Svk), show similar oil consumption. For engine speeds above 3600 rpms, an increase in plateau

  9. Unlimited niche packing in a Lotka-Volterra competition game.

    Science.gov (United States)

    Cressman, Ross; Halloway, Abdel; McNickle, Gordon G; Apaloo, Joe; Brown, Joel S; Vincent, Thomas L

    2017-08-01

    A central question in the study of ecology and evolution is: "Why are there so many species?" It has been shown that certain forms of the Lotka-Volterra (L-V) competition equations lead to an unlimited number of species. Furthermore, these authors note how any change in the nature of competition (the competition kernel) leads to a finite or small number of coexisting species. Here we build upon these works by further investigating the L-V model of unlimited niche packing as a reference model and evolutionary game for understanding the environmental factors restricting biodiversity. We also examine the combined eco-evolutionary dynamics leading up to the species diversity and traits of the ESS community in both unlimited and finite niche-packing versions of the model. As an L-V game with symmetric competition, we let the strategies of individuals determine the strength of the competitive interaction (like competes most with like) and also the carrying capacity of the population. We use a mixture of analytic proofs (for one and two species systems) and numerical simulations. For the model of unlimited niche packing, we show that a finite number of species will evolve to specific convergent stable minima of the adaptive landscape (also known as species archetypes). Starting with a single species, faunal buildup can proceed either through species doubling as each diversity-specific set of minima are reached, or through the addition of species one-by-one by randomly assigning a speciation event to one of the species. Either way it is possible for an unlimited number or species to evolve and coexist. We examine two simple and biologically likely ways for breaking the unlimited niche-packing: (1) some minimum level of competition among species, and (2) constrain the fundamental niche of the trait space to a finite interval. When examined under both ecological and evolutionary dynamics, both modifications result in convergent stable ESSs with a finite number of species

  10. Enantioseparation of omeprazole--effect of different packing particle size on productivity.

    Science.gov (United States)

    Enmark, Martin; Samuelsson, Jörgen; Forssén, Patrik; Fornstedt, Torgny

    2012-06-01

    Enantiomeric separation of omeprazole has been extensively studied regarding both product analysis and preparation using several different chiral stationary phases. In this study, the preparative chiral separation of omeprazole is optimized for productivity using three different columns packed with amylose tris (3,5-dimethyl phenyl carbamate) coated macroporous silica (5, 10 and 25 μm) with a maximum allowed pressure drop ranging from 50 to 400 bar. This pressure range both covers low pressure process systems (50-100 bar) and investigates the potential for allowing higher pressure limits in preparative applications in a future. The process optimization clearly show that the larger 25 μm packing material show higher productivity at low pressure drops whereas with increasing pressure drops the smaller packing materials have substantially higher productivity. Interestingly, at all pressure drops, the smaller packing material result in lower solvent consumption (L solvent/kg product); the higher the accepted pressure drop, the larger the gain in reduced solvent consumption. The experimental adsorption isotherms were not identical for the different packing material sizes; therefore all calculations were recalculated and reevaluated assuming identical adsorption isotherms (with the 10 μm isotherm as reference) which confirmed the trends regarding productivity and solvent consumption.

  11. Multifractal Analysis of Local Packing Entropies for Recurrence Time%局部回归时间Packing熵的重分形分析

    Institute of Scientific and Technical Information of China (English)

    郭春霞

    2014-01-01

    We consider the multifractal analysis of local packing entropies for recurrence time.Futhermore we show the connections between the packing topological entropy and (q,τ)-Packing entropy for level set Kα.%利用packing维数这一工具定义水平集Kα的(q,τ)-packing熵,并给出对于水平集Kα的packing熵与(q,τ)-packing二者之间的关系。

  12. Heroin crystal nephropathy.

    Science.gov (United States)

    Bautista, Josef Edrik Keith; Merhi, Basma; Gregory, Oliver; Hu, Susie; Henriksen, Kammi; Gohh, Reginald

    2015-06-01

    In this paper we present an interesting case of acute kidney injury and severe metabolic alkalosis in a patient with a history of heavy heroin abuse. Urine microscopy showed numerous broomstick-like crystals. These crystals are also identified in light and electron microscopy. We hypothesize that heroin crystalizes in an alkaline pH, resulting in tubular obstruction and acute kidney injury. Management is mainly supportive as there is no known specific therapy for this condition. This paper highlights the utility of urine microscopy in diagnosing the etiology of acute kidney injury and proposes a novel disease called heroin crystal nephropathy.

  13. Airborne asbestos exposures associated with gasket and packing replacement: a simulation study and meta-analysis.

    Science.gov (United States)

    Madl, Amy K; Hollins, Dana M; Devlin, Kathryn D; Donovan, Ellen P; Dopart, Pamela J; Scott, Paul K; Perez, Angela L

    2014-08-01

    Exposures to airborne asbestos during the removal and installation of internal gaskets and packing associated with a valve overhaul were characterized and compared to published data according to different variables (e.g., product, equipment, task, tool, setting, duration). Personal breathing zone and area samples were collected during twelve events simulating gasket and packing replacement, clean-up and clothing handling. These samples were analyzed using PCM and TEM methods and PCM-equivalent (PCME) airborne asbestos concentrations were calculated. A meta-analysis was performed to compare these data with airborne asbestos concentrations measured in other studies involving gaskets and packing. Short-term mechanic and assistant airborne asbestos concentrations during valve work averaged 0.013f/cc and 0.008f/cc (PCME), respectively. Area samples averaged 0.008f/cc, 0.005f/cc, and 0.003f/cc (PCME) for center, bystander, and remote background, respectively. Assuming a tradesman conservatively performs 1-3 gasket and/or packing replacements daily, an average 8-h TWA was estimated to be 0.002-0.010f/cc (PCME). Combining these results in a meta-analysis of the published exposure data showed that the majority of airborne asbestos exposures during work with gaskets and packing fall within a consistent and low range. Significant differences in airborne concentrations were observed between power versus manual tools and removal versus installation tasks. Airborne asbestos concentrations resulting from gasket and packing work during a valve overhaul are consistent with historical exposure data on replacement of asbestos-containing gasket and packing materials involving multiple variables and, in nearly all plausible scenarios, result in average airborne asbestos concentrations below contemporaneous occupational exposure limits for asbestos.

  14. The Health Show

    OpenAIRE

    Swann, David

    2011-01-01

    Dr David Swann interviewed on The Health Show, Series 1, Episode 5, 2011 for BBC World about the award-winning 21st Century Nursing Bag. BBC World News reaches 241million people every week, available in 296 million homes, 1.8 million hotel rooms and has the highest average viewership on a weekday of any international news channel. The Health Show is a new 26-part series for BBC World News covering the most important news stories from around the world.

  15. Numerical Simulation and Experimental Study on Temperature Distribution of Self-Lubricating Packing Rings in Reciprocating Compressors

    Directory of Open Access Journals (Sweden)

    Jia Xiaohan

    2016-01-01

    Full Text Available The nonuniform abrasion failure and high-temperature thermal failure of packing rings have a significant influence on compressor reliability, particularly that of oil-free compressors. In this study, a test rig was constructed to measure the dynamic temperature of packing rings under different operational conditions in an oil-free reciprocating compressor. The dynamic axial and radial temperature distributions of the packing rings were obtained using an innovative internal temperature testing device that kept the thermocouples and packing box relatively static during compressor operation. A three-dimensional heat transfer model was also developed to analyze the temperature distribution of the packing boxes, piston rod, and cylinder during such operation. Good agreement was observed between the simulation results and experimental data, which showed an average relative error of less than 2.35%. The results indicate that the pressure ratio exerts a significant effect on the axial temperature distribution and determines which packing ring reaches the maximum temperature. They also show the average temperature to rise with an increase in the rotational speed and to fall with an improvement in the external cooling conditions. Finally, the material of the packing rings was found to affect the temperature gradient from their inner to outer surface.

  16. Fabrication of Photonic Crystal Structures on Flexible Organic Light-Emitting Diodes by Using Nano-Imprint and PDMS Mold

    Directory of Open Access Journals (Sweden)

    Ho Ting-Lin

    2016-01-01

    Full Text Available In this paper, nanoimprint lithography was used to create a photonic crystals structure film in organic light-emitting diode (OLED component, and then compare the efficiency of components whether with nanostructure or not. By using two different kinds of mold, such as silicon mold and PDMS mold, the nano structures in PMMA (molecular weight of 350K were fabricated. Nanostructures in period of 403.53nm with silicon mold and nano structures in period of 385.64nm with PDMS mold as photonic crystal films were fabricated and were integrated into OLED. In experimental results, the OLED without photonic crystal films (with packing behaves 193.3cd/m2 for luminous intensity, 3.481cd/A for lightening efficiency (ηL and 0.781 lm/W for lightening power (ηP where V is 14V and I is 5.5537mA; the OLED with photonic crystal films (with packing behaves 241.6cd/m2 for luminous intensity, 4.173cd/A for lightening efficiency (ηL and 0.936 lm/W for lightening power (ηP where voltage of 14V and current (I of 5.7891mA, which shows that the latter perform is well.

  17. Packed fluidized bed blanket for fusion reactor

    Science.gov (United States)

    Chi, John W. H.

    1984-01-01

    A packed fluidized bed blanket for a fusion reactor providing for efficient radiation absorption for energy recovery, efficient neutron absorption for nuclear transformations, ease of blanket removal, processing and replacement, and on-line fueling/refueling. The blanket of the reactor contains a bed of stationary particles during reactor operation, cooled by a radial flow of coolant. During fueling/refueling, an axial flow is introduced into the bed in stages at various axial locations to fluidize the bed. When desired, the fluidization flow can be used to remove particles from the blanket.

  18. Molecular Packing in Network-Forming Collagens

    Directory of Open Access Journals (Sweden)

    Carlo Knupp

    2003-01-01

    Full Text Available Collagen is the most abundant protein among vertebrates and occurs in virtually all multicellular animals. Collagen molecules are classified into 21 different types and differ in their sequence, weight, structure, and function, but they can be broadly subdivided into families. Type IV, VI, VIII, X, and dogfish egg case collagens belong to the network-forming family. Here, we summarise what is known about the way these collagen molecules pack to form networks. In addition the main structural characteristics of the network-forming collagens are compared and discussed.

  19. Importance of packing in spiral defect chaos

    Indian Academy of Sciences (India)

    Kapilanjan Krishna

    2008-04-01

    We develop two measures to characterize the geometry of patterns exhibited by the state of spiral defect chaos, a weakly turbulent regime of Rayleigh-Bénard convection. These describe the packing of contiguous stripes within the pattern by quantifying their length and nearest-neighbor distributions. The distributions evolve towards unique distribution with increasing Rayleigh number that suggests power-law scaling for the dynamics in the limit of infinite system size. The techniques are generally applicable to patterns that are reducible to a binary representation.

  20. Sugar exported: sugar packed in containers

    Directory of Open Access Journals (Sweden)

    José Alberto Yemal

    2010-04-01

    Full Text Available This paper presents a study in the port sector specialized in handling of bagged sugar. Sugar has always been exported in bags of 50 kg, placed directly in the holds of ships for general cargo. It appears that this form of transport has become obsolete now, the market for the direct form of transport of sugar packed in containers. Companies involved in this type of port handling need understand the reasons that are influencing this new mode of transportation as a way to fit and remain active and competitive in the industry.

  1. Demonstration of Crystal Structure.

    Science.gov (United States)

    Neville, Joseph P.

    1985-01-01

    Describes an experiment where equal parts of copper and aluminum are heated then cooled to show extremely large crystals. Suggestions are given for changing the orientation of crystals by varying cooling rates. Students are more receptive to concepts of microstructure after seeing this experiment. (DH)

  2. Influence of deuteration and fluorination on the supramolecular architecture of pyridine N-oxide crystals.

    Science.gov (United States)

    Shishkin, Oleg V; Shishkina, Svitlana V; Maleev, Andrey V; Zubatyuk, Roman I; Vasylyeva, Vera; Merz, Klaus

    2013-03-18

    To understand how deuterium and fluorine substituents influence the supramolecular architecture of pyridine N-oxide crystals, the crystal structure of 3-fluoropyridine N-oxide (PNO-3F) was determined and the crystal packing motives of non-deuterated pyridine-N-oxide (PNO), partial-deuterated pyridine-N-oxide (PNO-D) and PNO-3F were analyzed based on ab initio quantum-chemical calculations of the intermolecular interaction energy, using the MP2/6-311G(d,p) method. The appearance of the weak-directing substituents deuterium and fluorine leads to significant changes in the crystal organization of the isotropic packing of PNO molecules.

  3. Hexagonal Close-Packed ^4{He} as Crystalline Multilayered Polytype: An Alternative for `Supersolid' or `Glassy-Like' Phase

    Science.gov (United States)

    Chishko, K. A.; Antsygina, T. N.; Poltavskaya, M. I.

    2017-01-01

    We apply the model of a crystalline polytype built of close-packed 2D monoatomic basal planes with triangular lattice to interpret the anomalous thermodynamical and mechanical properties of solid hexagonal close-packed (HCP) ^4{He} . The polytype is a 3D stack of the basal planes, and its structure can be built from the simplest periodic packing (HCP, FCC, 4H, 5H, 6R, ldots etc.) up to random stacking fault system (RSFS) totally aperiodic in only c-direction perpendicular to the basal planes. RSFS is a crystal without microscopic translation symmetry along c-axis, i.e., entirely disordered in only one spatial direction. Despite of packing disorder, c-direction remains the crystallographic axis of third order at arbitrary sequence of the 2D plates in the whole stack. In a long-wave limit the HCP polytype can be treated as 3D anisotropic continuum, as a result its phonon spectrum and Helmholtz free energy have been calculated. The temperature dependence of the phonon pressure is calculated theoretically and compared with experimental data. A quantitative agreement between the theory and the experiment is achieved. Mechanical properties of ^4{He} crystals in the framework of the polytype model are briefly discussed.

  4. The effect of nanoparticle packing on capacitive electrode performance.

    Science.gov (United States)

    Lee, Younghee; Noh, Seonmyeong; Kim, Min-Sik; Kong, Hye Jeong; Im, Kyungun; Kwon, Oh Seok; Kim, Sungmin; Yoon, Hyeonseok

    2016-06-09

    Nanoparticles pack together to form macro-scale electrodes in various types of devices, and thus, optimization of the nanoparticle packing is a prerequisite for the realization of a desirable device performance. In this work, we provide in-depth insight into the effect of nanoparticle packing on the performance of nanoparticle-based electrodes by combining experimental and computational findings. As a model system, polypyrrole nanospheres of three different diameters were used to construct pseudocapacitive electrodes, and the performance of the electrodes was examined at various nanosphere diameter ratios and mixed weight fractions. Two numerical algorithms are proposed to simulate the random packing of the nanospheres on the electrode. The binary nanospheres exhibited diverse, complicated packing behaviors compared with the monophasic packing of each nanosphere species. The packing of the two nanosphere species with lower diameter ratios at an optimized composition could lead to more dense packing of the nanospheres, which in turn could contribute to better device performance. The dense packing of the nanospheres would provide more efficient transport pathways for ions because of the reduced inter-nanosphere pore size and enlarged surface area for charge storage. Ultimately, it is anticipated that our approach can be widely used to define the concept of "the best nanoparticle packing" for desirable device performance.

  5. An efficient block-discriminant identification of packed malware

    Indian Academy of Sciences (India)

    Smita Naval; Vijay Laxmi; Manoj Singh Gaur; P Vinod

    2015-08-01

    Advanced persistent attacks, incorporated by sophisticated malware, are on the rise against hosts, user applications and utility software. Modern malware hide their malicious payload by applying packing mechanism. Packing tools instigate code encryption to protect the original malicious payload. Packing is employed in tandem with code obfuscation/encryption/compression to create malware variants. Despite being just a variant of known malware, the packed malware invalidates the traditional signature based malware detection as packing tools create an envelope of packer code around the original base malware. Therefore, unpacking becomes a mandatory phase prior to anti-virus scanning for identifying the known malware hidden behind packing layers. Existing techniques of unpacking solutions increase execution overhead of AV scanners in terms of time. This paper illustrates an easy to use approach which works in two phases to reduce this overhead. The first phase (ESCAPE) discriminates the packed code from the native code (non-packed) by using random block entropy. The second phase (PEAL) validates inferences of ESCAPE by employing bi-classification (packed vs native) model using relevant hex byte features extracted blockwise. The proposed approach is able to shrink the overall execution time of AV scanners by filtering out native samples and avoiding excessive unpacking overhead. Our method has been evaluated against a set consisting of real packed instances of malware and benign programs.

  6. Best-fit bin-packing with random order

    Energy Technology Data Exchange (ETDEWEB)

    Kenyon, C. [CNRS, Lyon (France)

    1996-12-31

    Best-fit is the best known algorithm for on-line bin-packing, in the sense that no algorithm is known to behave better both in the worst case (when Best-fit has performance ratio 1.7) and in the average uniform case, with items drawn uniformly in the interval (then Best-fit has expected wasted space O(n{sup 1/2}(log n){sup 3/4})). In practical applications, Best-fit appears to perform within a few percent of optimal. In this paper, in the spirit of previous work in computational geometry, we study the expected performance ratio, taking the worst-case multiset of items L, and assuming that the elements of L are inserted in random order, with all permutations equally likely. We show a lower bound of 1.08 ... and an upper bound of 1.5 on the random order performance ratio of Best-fit. The upper bound contrasts with the result that in the worst case, any (deterministic or randomized) on-line bin-packing algorithm has performance ratio at least 1.54.

  7. A Fashion Show

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    <正>Story: The yearly fashion show day.The children take turns to walk on the stage and show the class their favorite clothes.Now it’s Joe’s and Phoebe’s turn.Joe walks on the stage and says,“My shorts are blue.Do you like my blue shorts?”On the other side of the stage, Phoebe is wearing her favorite pink skirt.“My skirt is pink.Do you like my pink skirt?”asks

  8. Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

    Energy Technology Data Exchange (ETDEWEB)

    Wei Gu; Garcia, A.E.; Schoenborn, B.P. [Los Alamos National Laboratory, NM (United States)

    1994-12-31

    Molecular dynamics simulations were performed on CO myoglobin to evaluate the stability of the bound water molecules as determined in a neutron diffraction analysis. The myoglobin structure derived from the neutron analysis provided the starting coordinate set used in the simulations. The simulations show that only a few water molecules are tightly bound to protein atoms, while most solvent molecules are labile, breaking and reforming hydrogen bonds. Comparison between myoglobin in solution and in a single crystal highlighted some of the packing effects on the solvent structure and shows that water solvent plays an indispensable role in protein dynamics and structural stability. The described observations explain some of the differences in the experimental results of protein hydration as observed in NMR, neutron and X-ray diffraction studies.

  9. Tuning the crystal polymorphs of organic semiconductor towards high performance organic transistors (Conference Presentation)

    Science.gov (United States)

    Zhen, Yonggang; He, Ping; Yi, Yuanping; Hu, Wenping

    2016-11-01

    Generally, the differences in crystal polymorph exhibit different narrow band structures, electron-phonon coupling, optoelectronic characteristics and charge transport properties, thus leading to different device performances of organic semiconductors for application in organic field-effect transistors (OFETs). Nowadays it still remains a big challenge to control organic crystal polymorph because the slight non-directional intermolecular interactions lead to the very small differences instructure and energy of cystal phases with several alternative packing arrangements. Therefore, the control of the crystal polymorphism towards high device performance has become a crucial issue in the field of organic semiconductors. Thienoacenes have been intensively investigated as very promising organic semiconductors with high stability and superior mobility for OFETs in the last decade. However, scare studies focused on the crystal polymorph of thienoacenes. Herein, we report the controllable growth of different crystal phases of dihexyl-substituted dibenzo[d,d']thieno[3,2-b;4,5-b']dithiophene (C6-DBTDT), which was synthesized in a new, facile and efficient method. Furthermore, OFETs based on microribbon-shaped β phase crystals showed the hole mobility up to 18.9 cm2 V-1 s-1, which is one of the highest value for p-type organic semiconductors measured under ambient conditions, while platelet-shaped α phase crystals displayed the lower hole mobility of 8.5 cm2 V-1 s-1. We clearly demonstrated that the selective growth of different crystal polymorph for C6-DBTDT can be achieved by using different substrate and solvents. The simple drop-cast fabrication with controllable crystal phase and air operation stability would open the possibility of thienoacene derivatives in the construction of micro- and nanoelectronics.

  10. On not showing scalps

    DEFF Research Database (Denmark)

    Marselis, Randi Lorenz

    2016-01-01

    proposed by Janet Marstine, the editor of the Routledge Companion to Museum Ethics, I show how the museum succeeded in engaging users in questions of museum ethics. However, this specific debate on human remains in museums developed into an encounter between a global, museological discourse...

  11. Violence and TV Shows

    OpenAIRE

    ÖZTÜRK, Yrd. Doç. Dr. Şinasi

    2008-01-01

    This study aims to discuss theories on theviolent effects of TV shows on viewers, especiallyon children. Therefore, this study includes a briefdiscussion of definitions of violence, discussionof violence theories, main results of researcheson televised violence, measuring TV violence,perception of televised violence, individualdifferences and reactions to TV violence,aggressiveness and preferences for TV violence.

  12. Honored Teacher Shows Commitment.

    Science.gov (United States)

    Ratte, Kathy

    1987-01-01

    Part of the acceptance speech of the 1985 National Council for the Social Studies Teacher of the Year, this article describes the censorship experience of this honored social studies teacher. The incident involved the showing of a videotape version of the feature film entitled "The Seduction of Joe Tynan." (JDH)

  13. A Visionary Show

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Seduction. Distinction. Relax. Pulsation. These are the "style universes" on display at Première Vision, heralded as "The World’s Premiere Fabric Show." Started more than 35 years ago by 15 French weavers, Première Vision has expanded beyond its

  14. Honored Teacher Shows Commitment.

    Science.gov (United States)

    Ratte, Kathy

    1987-01-01

    Part of the acceptance speech of the 1985 National Council for the Social Studies Teacher of the Year, this article describes the censorship experience of this honored social studies teacher. The incident involved the showing of a videotape version of the feature film entitled "The Seduction of Joe Tynan." (JDH)

  15. Effects of packing rates of cubic-shaped polyurethane foam carriers on the microbial community and the removal of organics and nitrogen in moving bed biofilm reactors.

    Science.gov (United States)

    Feng, Quan; Wang, Yuxiao; Wang, Tianmin; Zheng, Hao; Chu, Libing; Zhang, Chong; Chen, Hongzhang; Kong, Xiuqin; Xing, Xin-Hui

    2012-08-01

    The effects of packing rates (20%, 30%, and 40%) of polyurethane foam (PUF) to the removal of organics and nitrogen were investigated by continuously feeding artificial sewage in three aerobic moving bed biofilm reactors. The results indicated that the packing rate of the PUF carriers had little influence on the COD removal efficiency (81% on average). However, ammonium removal was affected by the packing rates, which was presumably due to the different relative abundances of nitrifying bacteria. A high ammonium removal efficiency of 96.3% at a hydraulic retention time of 5h was achieved in 40% packing rate reactor, compared with 37.4% in 20% packing rate. Microprofiles of dissolved oxygen and nitrate revealed that dense biofilm limits the DO transfer distance and nitrate diffusion. Pyrosequencing analysis of the biofilm showed that Proteobacteria, Bacteroidetes and Verrucomicrobia were the three most abundant phyla, but the proportions of the microbial community varied with the packing rate of the PUF carriers.

  16. Structured packing in revamping a topping

    Energy Technology Data Exchange (ETDEWEB)

    Spekuljak, Zvonko; Monella, Horacio [SIT Ingenieria S.R.L., Santa Fe (Argentina); Carosio, Eduardo [REPSOL Yacimientos Petroliferos Fiscales S.A. (Argentina); Lara, Cesar Javier

    2000-07-01

    The Topping column had conventional gas-liquid plates, and live steam was no possible to inject, because of the substantial black colour in the distillates. The target was to increase the distillates ratio, in order to reduce the light components in the bottom stream and the asphalt content in the middle distillates. Revamping involves the Flash, the Slop-wash and the Bottom zones. In the Flash zone was arranged a flow distributor to segregate liquid-vapor phases and predistributed the vapor phase. In the Slop-wash bed a combination of Structured Packing and inertial drop capture proprietary Structured Geometry was installed. The column Bottom was filled with a proprietary Structured Grid. A chimneys tray is the actual liquid distributor on the grid bed. The main results of the revamping are: The light hydrocarbon in bottom stream reduction was 40%. The expected value in the project was 20%. Incrementation of medium distillates was 126 m{sup 3}. The expected value was 100 m{sup 3}. Colour reduction in G.O.V. from >8 to <3 ASTM 1500. Temperature reduction in Transfer Line 10 deg C. Structured packings and the appropriate auxiliaries devices allow to obtain significant improvements in Topping columns. The repayment time of the revamp is very satisfactory. (author)

  17. Biodiesel production in packed-bed reactors using lipase-nanoparticle biocomposite.

    Science.gov (United States)

    Wang, Xia; Liu, Xueying; Zhao, Chuanming; Ding, Yi; Xu, Ping

    2011-05-01

    The development of appropriate reactors is crucial for the production of biodiesel. In this study, a packed-bed reactor system using lipase-Fe(3)O(4) nanoparticle biocomposite catalyst was successfully developed for biodiesel production based on soybean oil methanolysis. Emulsification before methanolysis improved the reaction rate. The lipase-nanoparticle biocomposite showed high activity and stability in the single-packed-bed reactor at an optimal flow rate (0.25 mL min(-1)). After 240 h of reaction, the conversion rate was sustained as high as 45%. The conversion rate and stability achieved using the four-packed-bed reactor were much higher than those achieved using the single-packed-bed reactor. The conversion of biodiesel was maintained at a high rate of over 88% for 192 h, and it only slightly declined to approximately 75% after 240 h of reaction. The packed-bed reactor system, therefore, has a great potential for achieving the design and operation of enzymatic biodiesel production on the industrial scale.

  18. Multi-Objective Predictive Balancing Control of Battery Packs Based on Predictive Current

    Directory of Open Access Journals (Sweden)

    Wenbiao Li

    2016-04-01

    Full Text Available Various balancing topology and control methods have been proposed for the inconsistency problem of battery packs. However, these strategies only focus on a single objective, ignore the mutual interaction among various factors and are only based on the external performance of the battery pack inconsistency, such as voltage balancing and state of charge (SOC balancing. To solve these problems, multi-objective predictive balancing control (MOPBC based on predictive current is proposed in this paper, namely, in the driving process of an electric vehicle, using predictive control to predict the battery pack output current the next time. Based on this information, the impact of the battery pack temperature caused by the output current can be obtained. Then, the influence is added to the battery pack balancing control, which makes the present degradation, temperature, and SOC imbalance achieve balance automatically due to the change of the output current the next moment. According to MOPBC, the simulation model of the balancing circuit is built with four cells in Matlab/Simulink. The simulation results show that MOPBC is not only better than the other traditional balancing control strategies but also reduces the energy loss in the balancing process.

  19. Effect of Solid Particle Properties on Heat Transfer and Pressure Drop in Packed Duct

    Directory of Open Access Journals (Sweden)

    Muthanna L. Abdulla

    2013-01-01

    Full Text Available This work examines numerically the effects of particle size, particle thermal conductivity and inlet velocity of forced convection heat transfer in uniformly heated packed duct. Four packing material (Aluminum, Alumina, Glass and Nylon with range of thermal conductivity (from200 W/m.K for Aluminum to 0.23 W/m.K for Nylon, four particle diameters (1, 3, 5 and 7 cm, inlet velocity ( 0.07, 0.19 and 0.32 m/s and constant heat flux ( 1000, 2000 and 3000 W/ m 2 were investigated. Results showed that heat transfer (average Nusselt number Nuav increased with increasing packing conductivity; inlet velocity and heat flux, but decreased with increasing particle size.Also, Aluminum average Nusselt number is about (0.85,2.2 and 3.1 times than Alumina, glass and Nylon respectively. From optimization between heat transfer and pressure drop through packed duct, it is found thatfinest ratio (Nuav / ?p equal to (19.12 at (Dp = 7 cm, inlet velocity = 0.07 m/ s and 3000 W/m2 heat flux with Aluminum as packing material.

  20. Lorazepam, fluoxetine and packing therapy in an adolescent with pervasive developmental disorder and catatonia.

    Science.gov (United States)

    Consoli, Angèle; Gheorghiev, Charles; Jutard, Claire; Bodeau, Nicolas; Kloeckner, Anja; Pitron, Victor; Cohen, David; Bonnot, Olivier

    2010-12-01

    Packing therapy is an adjunct symptomatic treatment used for autism and/or catatonia. Here, we report the case of a 15-year-old boy with pervasive developmental disorder who developed catatonia. At admission, catatonic symptoms were severe and the patient required a feeding tube. Lorazepam up to 15 mg/day moderately improved the catatonic symptoms. On day 36 we added fluoxetine and on day 62 we added packing therapy (twice per week, 10 sessions). After three packing sessions, the patient showed a significant clinical improvement (Ppsychoanalysis and neuroscience. Indeed, better body representation following packing sessions, as shown in patient's drawing, paralleled clinical improvement, and supports the concept of embodied self. This concept may serve as a link between psychoanalysis and attachment theory, developmental psychology with the early description of "sense of self", and cognitive neurosciences that more and more support the concept of embodied cognition. Further clinical studies are necessary to clarify the efficacy and underlying mechanism of packing treatment and to understand how patient's experience may illustrate the concept of embodied self.