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Sample records for crystal packing interactions

  1. 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

  2. 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 [Br 2 C 6 H 2 (OC n H 2n + 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.

  3. Discrimination between biological interfaces and crystal-packing contacts

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    Yuko Tsuchiya

    2008-11-01

    Full Text Available Yuko Tsuchiya1, Haruki Nakamura2, Kengo Kinoshita1,31Institute of Medical Science, The University of Tokyo, 4-6-1 Shirokanedai, Minatoku, Tokyo, 108-8639, Japan; 2Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, 565-0871, Japan; 3Bioinformatics Research and Development, JST, 4-1-8 Honcho, Kawaguchi, Saitama, 332-0012, JapanAbstract: A discrimination method between biologically relevant interfaces and artificial crystal-packing contacts in crystal structures was constructed. The method evaluates protein-protein interfaces in terms of complementarities for hydrophobicity, electrostatic potential and shape on the protein surfaces, and chooses the most probable biological interfaces among all possible contacts in the crystal. The method uses a discriminator named as “COMP”, which is a linear combination of the complementarities for the above three surface features and does not correlate with the contact area. The discrimination of homo-dimer interfaces from symmetry-related crystal-packing contacts based on the COMP value achieved the modest success rate. Subsequent detailed review of the discrimination results raised the success rate to about 88.8%. In addition, our discrimination method yielded some clues for understanding the interaction patterns in several examples in the PDB. Thus, the COMP discriminator can also be used as an indicator of the “biological-ness” of protein-protein interfaces.Keywords: protein-protein interaction, complementarity analysis, homo-dimer interface, crystal-packing contact, biological interfaces

  4. Ultratight crystal packing of a 10 kDa protein

    Energy Technology Data Exchange (ETDEWEB)

    Trillo-Muyo, Sergio [Molecular Biology Institute of Barcelona, Spanish Research Council CSIC, Barcelona Science Park, c/Baldiri Reixac 15-21, 08028 Barcelona (Spain); Jasilionis, Andrius [Vilnius University, M. K. Čiurlionio 21/27, 03101 Vilnius (Lithuania); Domagalski, Marcin J. [University of Virginia, 1340 Jefferson Park Avenue, Charlottesville, VA 22908-0736 (United States); Chruszcz, Maksymilian [University of South Carolina, 631 Sumter Street, Columbia, SC 29208 (United States); Minor, Wladek [University of Virginia, 1340 Jefferson Park Avenue, Charlottesville, VA 22908-0736 (United States); Kuisiene, Nomeda [Vilnius University, M. K. Čiurlionio 21/27, 03101 Vilnius (Lithuania); Arolas, Joan L.; Solà, Maria; Gomis-Rüth, F. Xavier, E-mail: xgrcri@ibmb.csic.es [Molecular Biology Institute of Barcelona, Spanish Research Council CSIC, Barcelona Science Park, c/Baldiri Reixac 15-21, 08028 Barcelona (Spain)

    2013-03-01

    The crystal structure of the C-terminal domain of a putative U32 peptidase from G. thermoleovorans is reported; it is one of the most tightly packed protein structures reported to date. While small organic molecules generally crystallize forming tightly packed lattices with little solvent content, proteins form air-sensitive high-solvent-content crystals. Here, the crystallization and full structure analysis of a novel recombinant 10 kDa protein corresponding to the C-terminal domain of a putative U32 peptidase are reported. The orthorhombic crystal contained only 24.5% solvent and is therefore among the most tightly packed protein lattices ever reported.

  5. Crystal structure and packing analysis of nitrofurantoin N,N-dimethylformamide solvate

    Energy Technology Data Exchange (ETDEWEB)

    Cvetkovski, A., E-mail: aleksandar.cvetkovski@ugd.edu.mk [University Goce Delcev, Faculty of Medical Sciences, Krste Misirkov bb (Macedonia, The Former Yugoslav Republic of); Ferretti, V. [University of Ferrara, Department of Chemical and Pharmaceutical Sciences (Italy)

    2016-07-15

    The N, N′-dimethylformamide solvated crystal of the drug nitrofurantoin has been prepared and analysed by single-crystal X-ray diffraction. The two co-crystallized molecules, in the 1 : 1 stoichiometric ratio, are linked by a medium/strong N–H···O hydrogen bond (N···O is 2.759 (3) Å) and a weaker C–H···O interaction to form isolated supramolecular adducts, that in turn are packed into the lattice framework mainly through C–H···O hydrogen bonds. Two-dimensional fingerprint plots of Hirshfeld surfaces are used to visualize, analyze and compare intermolecular interactions found in the title compound and in similar structures.

  6. Packing motifs as predictors of the propensity of antibody fragments to crystallize

    Science.gov (United States)

    Edmundson, Allen B.; DeWitt, Christina R.; Goldsteen, Benjamin Z.; Ramsland, Paul A.

    1999-01-01

    A recurring theme in the crystallization of antibody fragments in our laboratory has been a packing pattern involving formation of intermolecular, antiparallel β-pleated sheets across two-fold axes. The most common motif is the antiparallel stacking of constant (C) domains of light (L) chain dimers or Fab molecules. Here, cross-molecule six-stranded sheets are produced by hydrogen-bonding interactions of three-residue polypeptide segments (triads), in the i, i+2 and i+4 positions of the final strands (designated 3-3) of the three-chain layers from two adjacent molecules. In the variable (V) domains the triads are supplied by the first strands (4-1) of the four-chain layers and the resulting cross-molecule sheets contain eight strands. The latter type of packing is more likely to be seen in crystals of Fv fragments (V domains only) than in those of L chain dimers or Fabs. Amongst the triads from either the V or C domains, there are on average four sets of backbone carbonyl and amide groups within hydrogen bonding distance (chain dimers, Fab and Fvs are likely to crystallize in these packing patterns.

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

    KAUST Repository

    Stevens, Loah A.; Goetz, Katelyn P.; Fonari, Alexandr; Shu, Ying; Williamson, Rachel M.; Bredas, Jean-Luc; Coropceanu, Veaceslav P.; Jurchescu, Oana D.; Collis, Gavin E.

    2015-01-01

    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.

  8. 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.

  9. 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.

  10. Social Interactions Sparked by Pictorial Warnings on Cigarette Packs

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    Marissa G. Hall

    2015-10-01

    Full Text Available The Message Impact Framework suggests that social interactions may offer smokers the opportunity to process pictorial warnings on cigarette packs more deeply. We aimed to describe adult smokers’ social interactions about pictorial cigarette pack warnings in two longitudinal pilot studies. In Pilot Study 1, 30 smokers used cigarette packs with one of nine pictorial warnings for two weeks. In Pilot Study 2, 46 smokers used cigarette packs with one of five pictorial warnings for four weeks. Nearly all smokers (97%/96% in Pilot Study 1/2 talked about the warnings with other people, with the most common people being friends (67%/87% and spouses/significant others (34%/42%. Pilot Study 2 found that 26% of smokers talked about the warnings with strangers. Discussions about the health effects of smoking and quitting smoking were more frequent during the first week of exposure to pictorial warnings than in the week prior to beginning the study (both p < 0.05. Pictorial warnings sparked social interactions about the warnings, the health effects of smoking, and quitting smoking, indicating that pictorial warnings may act as a social intervention reaching beyond the individual. Future research should examine social interactions as a potential mediator of the impact of pictorial warnings on smoking behavior.

  11. Do gray wolves (Canis lupus) support pack mates during aggressive inter-pack interactions?

    Science.gov (United States)

    Cassidy, Kira A; McIntyre, Richard T

    2016-09-01

    For group-living mammals, social coordination increases success in everything from hunting and foraging (Crofoot and Wrangham in Mind the Gap, Springer, Berlin, 2010; Bailey et al. in Behav Ecol Sociobiol 67:1-17, 2013) to agonism (Mosser and Packer in Anim Behav 78:359-370, 2009; Wilson et al. in Anim Behav 83:277-291, 2012; Cassidy et al. in Behav Ecol 26:1352-1360, 2015). Cooperation is found in many species and, due to its low costs, likely is a determining factor in the evolution of living in social groups (Smith in Anim Behav 92:291-304, 2014). Beyond cooperation, many mammals perform costly behaviors for the benefit of group mates (e.g., parental care, food sharing, grooming). Altruism is considered the most extreme case of cooperation where the altruist increases the fitness of the recipient while decreasing its own fitness (Bell in Selection: the mechanism of evolution. Oxford University Press, Oxford 2008). Gray wolf life history requires intra-pack familiarity, communication, and cooperation in order to succeed in hunting (MacNulty et al. in Behav Ecol doi: 10.1093/beheco/arr159 2011) and protecting group resources (Stahler et al. in J Anim Ecol 82: 222-234, 2013; Cassidy et al. in Behav Ecol 26:1352-1360, 2015). Here, we report 121 territorial aggressive inter-pack interactions in Yellowstone National Park between 1 April 1995 and 1 April 2011 (>5300 days of observation) and examine each interaction where one wolf interferes when its pack mate is being attacked by a rival group. This behavior was recorded six times (17.6 % of interactions involving an attack) and often occurred between dyads of closely related individuals. We discuss this behavior as it relates to the evolution of cooperation, sociality, and altruism.

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

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    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.

  13. 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.

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

    KAUST Repository

    Li, Jianbo; Liu, Yucheng; Ren, Xiaodong; Yang, Zhou; Li, Ruipeng; Su, Hang; Yang, Xiaoming; Xu, Junzhuo; Xu, Hua; Hu, Jian-Yong; Amassian, Aram; Zhao, Kui; Liu, Shengzhong Frank

    2017-01-01

    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.

  15. Impact of interaction range and curvature on crystal growth of particles confined to spherical surfaces

    NARCIS (Netherlands)

    Paquay, S.; Both, G.-J.; Van Der Schoot, P.P.A.M.

    2017-01-01

    When colloidal particles form a crystal phase on a spherical template, their packing is governed by the effective interaction between them and the elastic strain of bending the growing crystal. For example, if growth commences under appropriate conditions, and the isotropic crystal that forms

  16. CrystalCMP: an easy-to-use tool for fast comparison of molecular packing

    Czech Academy of Sciences Publication Activity Database

    Rohlíček, Jan; Skořepová, E.; Babor, M.; Čejka, J.

    2016-01-01

    Roč. 49, č. 6 (2016), s. 2172-2183 ISSN 0021-8898 R&D Projects: GA ČR GA16-10035S Institutional support: RVO:68378271 Keywords : comparison * similarity packing * crystal structure * computer programs Subject RIV: JC - Computer Hardware ; Software Impact factor: 3.720, year: 2014

  17. Face Centered Cubic and Hexagonal Close Packed Skyrmion Crystals in Centrosymmetric Magnets

    Science.gov (United States)

    Lin, Shi-Zeng; Batista, Cristian D.

    2018-02-01

    Skyrmions are disklike objects that typically form triangular crystals in two-dimensional systems. This situation is analogous to the so-called pancake vortices of quasi-two-dimensional superconductors. The way in which Skyrmion disks or "pancake Skyrmions" pile up in layered centrosymmetric materials is dictated by the interlayer exchange. Unbiased Monte Carlo simulations and simple stabilization arguments reveal face centered cubic and hexagonal close packed Skyrmion crystals for different choices of the interlayer exchange, in addition to the conventional triangular crystal of Skyrmion lines. Moreover, an inhomogeneous current induces a sliding motion of pancake Skyrmions, indicating that they behave as effective mesoscale particles.

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

    Science.gov (United States)

    Saluja, Hardeep; Mehanna, Ahmed; Panicucci, Riccardo; Atef, Eman

    2016-06-01

    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. 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.

  20. Grain Interactions in Crystal Plasticity

    International Nuclear Information System (INIS)

    Boyle, K.P.; Curtin, W.A.

    2005-01-01

    The plastic response of a sheet metal is governed by the collective response of the underlying grains. Intragranular plasticity depends on intrinsic variables such as crystallographic orientation and on extrinsic variables such as grain interactions; however, the role of the latter is not well understood. A finite element crystal plasticity formulation is used to investigate the importance of grain interactions on intragranular plastic deformation in initially untextured polycrystalline aggregates. A statistical analysis reveals that grain interactions are of equal (or more) importance for determining the average intragranular deviations from the applied strain as compared to the orientation of the grain itself. Furthermore, the influence of the surrounding grains is found to extend past nearest neighbor interactions. It is concluded that the stochastic nature of the mesoscale environment must be considered for a proper understanding of the plastic response of sheet metals at the grain-scale

  1. Crystals of Janus colloids at various interaction ranges

    Energy Technology Data Exchange (ETDEWEB)

    Preisler, Z. [Dipartimento di Fisica, Università di Roma “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma (Italy); Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); Vissers, T. [Dipartimento di Fisica, Università di Roma “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma (Italy); SUPA and School of Physics and Astronomy, The University of Edinburgh, James Clerk Maxwell Building, Peter Guthrie Tait Road, Edinburgh EH9 3FD (United Kingdom); Smallenburg, F. [Dipartimento di Fisica, Università di Roma “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma (Italy); Institut für Theoretische Physik II: Weiche Materie, Heinrich-Heine-Universität Düsseldorf, Universitätsstr. 1, 40225 Düsseldorf (Germany); Sciortino, F. [Dipartimento di Fisica, Università di Roma “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma (Italy)

    2016-08-14

    We investigate the effect of interaction range on the phase behaviour of Janus particles with a Kern-Frenkel potential. Specifically, we study interaction ranges Δ = 0.1σ, 0.3σ, 0.4σ, 0.5σ with σ the particle diameter, and use variable box shape simulations to predict crystal structures. We found that changing the interaction range beyond 0.2σ drastically increases the variety of possible crystal structures. In addition to close-packed structures, we find body-centered tetragonal and AA-stacked hexagonal crystals, as well as several lamellar crystals. For long interaction ranges and low temperatures, we also observe an extremely large number of metastable structures which compete with the thermodynamically stable ones. These competing structures hinder the detection of the lowest-energy crystal structures, and are also likely to interfere with the spontaneous formation of the ground-state structure. Finally, we determine the gas-liquid coexistence curves for several interaction ranges, and observe that these are metastable with respect to crystallization.

  2. Crystals of Janus colloids at various interaction ranges

    International Nuclear Information System (INIS)

    Preisler, Z.; Vissers, T.; Smallenburg, F.; Sciortino, F.

    2016-01-01

    We investigate the effect of interaction range on the phase behaviour of Janus particles with a Kern-Frenkel potential. Specifically, we study interaction ranges Δ = 0.1σ, 0.3σ, 0.4σ, 0.5σ with σ the particle diameter, and use variable box shape simulations to predict crystal structures. We found that changing the interaction range beyond 0.2σ drastically increases the variety of possible crystal structures. In addition to close-packed structures, we find body-centered tetragonal and AA-stacked hexagonal crystals, as well as several lamellar crystals. For long interaction ranges and low temperatures, we also observe an extremely large number of metastable structures which compete with the thermodynamically stable ones. These competing structures hinder the detection of the lowest-energy crystal structures, and are also likely to interfere with the spontaneous formation of the ground-state structure. Finally, we determine the gas-liquid coexistence curves for several interaction ranges, and observe that these are metastable with respect to crystallization.

  3. Shearing single crystal magnesium in the close-packed basal plane at different temperatures

    Science.gov (United States)

    Han, Ming; Li, Lili; Zhao, Guangming

    2018-05-01

    Shear behaviors of single crystal magnesium (Mg) in close-packed (0001) basal plane along the [ 1 bar 2 1 bar 0 ], [ 1 2 bar 10 ], [ 10 1 bar 0 ] and [ 1 bar 010 ] directions were studied using molecular dynamics simulations via EAM potential. The results show that both shear stress-strain curves along the four directions and the motion path of free atoms during shearing behave periodic characteristics. It reveals that the periodic shear displacement is inherently related to the crystallographic orientation in single crystal Mg. Moreover, different temperatures in a range from 10 to 750 K were considered, demonstrating that shear modulus decreases with increasing temperatures. The results agree well with the MTS model. It is manifested that the modulus is independent with the shear direction and the size of the atomic model. This work also demonstrates that the classical description of shear modulus is still effective at the nanoscale.

  4. 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.

  5. Decisive Interactions between the Heterocyclic Moiety and the Cluster Observed in Polyoxometalate-Surfactant Hybrid Crystals

    Directory of Open Access Journals (Sweden)

    Saki Otobe

    2015-04-01

    Full Text Available Inorganic-organic hybrid crystals were successfully obtained as single crystals by using polyoxotungstate anion and cationic dodecylpyridazinium (C12pda and dodecylpyridinium (C12py surfactants. The decatungstate (W10 anion was used as the inorganic component, and the crystal structures were compared. In the crystal comprising C12pda (C12pda-W10, the heterocyclic moiety directly interacted with W10, which contributed to a build-up of the crystal structure. On the other hand, the crystal consisting of C12py (C12py-W10 had similar crystal packing and molecular arrangement to those in the W10 crystal hybridized with other pyridinium surfactants. These results indicate the significance of the heterocyclic moiety of the surfactant to construct hybrid crystals with polyoxometalate anions.

  6. 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.

  7. Interactions between two beta-sheets. Energetics of beta/beta packing in proteins.

    Science.gov (United States)

    Chou, K C; Némethy, G; Rumsey, S; Tuttle, R W; Scheraga, H A

    1986-04-20

    The analysis of the interactions between regularly folded segments of the polypeptide chain contributes to an understanding of the energetics of protein folding. Conformational energy-minimization calculations have been carried out to determine the favorable ways of packing two right-twisted beta-sheets. The packing of two five-stranded beta-sheets was investigated, with the strands having the composition CH3CO-(L-Ile)6-NHCH3 in one beta-sheet and CH3CO-(L-Val)6-NHCH3 in the other. Two distinct classes of low-energy packing arrangements were found. In the class with lowest energies, the strands of the two beta-sheets are aligned nearly parallel (or antiparallel) with each other, with a preference for a negative orientation angle, because this arrangement corresponds to the best complementary packing of the two twisted saddle-shaped beta-sheets. In the second class, with higher interaction energies, the strands of the two beta-sheets are oriented nearly perpendicular to each other. While the surfaces of the two beta-sheets are not complementary in this arrangement, there is good packing between the corner of one beta-sheet and the interior part of the surface of the other, resulting in a favorable energy of packing. Both classes correspond to frequently observed orientations of beta-sheets in proteins. In proteins, the second class of packing is usually observed when the two beta-sheets are covalently linked, i.e. when a polypeptide strand passes from one beta-sheet to the other, but we have shown here that a large contribution to the stabilization of this packing arrangement arises from noncovalent interactions.

  8. A novel stibacarbaborane cluster with adjacent antimony atoms exhibiting unique pnictogen bond formation that dominates its crystal packing.

    Science.gov (United States)

    Holub, Josef; Melichar, Petr; Růžičková, Zdeňka; Vrána, Jan; Wann, Derek A; Fanfrlík, Jindřich; Hnyk, Drahomír; Růžička, Aleš

    2017-10-17

    We have prepared nido-7,8,9,11-Sb 2 C 2 B 7 H 9 , the first cluster with simultaneous Sb-B, Sb-C and Sb-Sb atom pairs with interatomic separations with magnitudes that approach the respective sums of covalent radii. However, the length of the Sb-Sb separation in this cluster is slightly less than the sum of the covalent radii. Quantum chemical analysis has revealed that the crystal packing of nido-7,8,9,11-Sb 2 C 2 B 7 H 9 is predominantly dictated by pnictogen (Pn) bonding, an unconventional σ-hole interaction. Indeed, the interaction energy of a very strong Sb 2 H-B Pn-bond in the nido-7,8,9,11-Sb 2 C 2 B 7 H 9 dimer exceeds -6.0 kcal mol -1 . This is a very large value and is comparable to the strengths of known Pn-bonds in Cl 3 Pnπ complexes (Pn = As, Sb).

  9. Role of Steric Hindrance in the Crystal Packing of Z′ = 4 Superstructure of Trimethyltin Hydroxide

    KAUST Repository

    Dey, S.

    2018-01-22

    The roomerature crystal structure of trimethyltin hydroxide, (CH)SnOH, has been described by Anderson et al. [Cryst. Growth Des. 2011, 11, 820-826] as a 2a × 2b × 8c, 32-fold superstructure. We report a a × b × 8c, eight-fold superstructure with orthorhombic P2cn symmetry and Z′ = 4. Structured diffuse scattering observed at the positions of presumed superlattice reflections along a∗ and b∗ might have appeared as Bragg reflections in the experiment by Anderson et al. Alternatively, Anderson et al. and the present work might have studied different polymorphs of (CH)SnOH. Crystalline (CH)SnOH constitutes polymeric chains arranged parallel to c. In the eight-fold superstructure at 220 K, the polymeric chains possess a distorted zigzag arrangement of linked linear O-Sn-O units with bent angle at oxygen of ∼139.2°. This structure is essentially different from the 8-helical arrangement in the published 32-fold superstructure model. The origin of the distorted zigzag structure is explained by steric hindrance between hydrogen atoms of adjacent hydroxy groups and (CH)Sn groups. Frustration in the packing of the chains is determined by steric hindrance between methyl groups of neighboring chains, which prevents the formation of interchain C-H···O hydrogen bonds.

  10. Impact of interaction range and curvature on crystal growth of particles confined to spherical surfaces

    Science.gov (United States)

    Paquay, Stefan; Both, Gert-Jan; van der Schoot, Paul

    2017-07-01

    When colloidal particles form a crystal phase on a spherical template, their packing is governed by the effective interaction between them and the elastic strain of bending the growing crystal. For example, if growth commences under appropriate conditions, and the isotropic crystal that forms reaches a critical size, growth continues via the incorporation of defects to alleviate elastic strain. Recently, it was experimentally found that, if defect formation is somehow not possible, the crystal instead continues growing in ribbons that protrude from the original crystal. Here we report on computer simulations in which we observe both the formation of ribbons at short interaction ranges and packings that incorporate defects if the interaction is longer-ranged. The ribbons only form above some critical crystal size, below which the nucleus is disk-shaped. We find that the scaling of the critical crystal size differs slightly from the one proposed in the literature, and we argue that this is because the actual morphology transition is caused by the competition between line tension and elastic stress, rather than the competition between chemical potential and elastic stress.

  11. Hydrodynamic interactions in active colloidal crystal microrheology.

    Science.gov (United States)

    Weeber, R; Harting, J

    2012-11-01

    In dense colloids it is commonly assumed that hydrodynamic interactions do not play a role. However, a found theoretical quantification is often missing. We present computer simulations that are motivated by experiments where a large colloidal particle is dragged through a colloidal crystal. To qualify the influence of long-ranged hydrodynamics, we model the setup by conventional Langevin dynamics simulations and by an improved scheme with limited hydrodynamic interactions. This scheme significantly improves our results and allows to show that hydrodynamics strongly impacts the development of defects, the crystal regeneration, as well as the jamming behavior.

  12. 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

  13. Analysis of wall-packed-bed thermal interactions

    International Nuclear Information System (INIS)

    Gorbis, Z.R.; Tillack, M.S.; Tehranian, F.; Abdou, M.A.

    1995-01-01

    One of the major issues remaining for ceramic breeder blankets involves uncertainties in heat transfer and thermomechanical interactions within the breeder and multiplier regions. Particle bed forms are considered in many reactor blanket designs for both the breeder and Be multiplier. The effective thermal conductivity of beds and the wall-bed thermal conductance are still not adequately characterized, particularly under the influence of mechanical stresses. The problem is particularly serious for the wall conductance between Be and its cladding, where the uncertainty can be greater than 50%. In this work, we describe a new model for the wall-bed conductance that treats the near-wall region as a finite-width zone. The model includes an estimate of the region porosity based on the number of contact points, and the contact area for smooth surfaces. It solves the heat conduction in a near-wall unit cell. The model is verified with existing data and used to predict the range of wall conductances expected in future simulation experiments and in reactor applications. (orig.)

  14. Interaction of antimicrobial preservatives with blow-fill-seal packs: correlating sorption with solubility parameters.

    Science.gov (United States)

    Amin, Aeshna; Dare, Manish; Sangamwar, Abhay; Bansal, Arvind Kumar

    2012-01-01

    The aim of this work was to study the interaction of four commonly used ophthalmic antimicrobial preservatives [benzyl alcohol (BA), chlorbutol (CBL), benzalkonium chloride (BKC), and chlorhexidine gluconate (CG)] with Blow-Fill-Seal (BFS) packs. Effect of packaging material [low-density polyethylene (LDPE), polypropylene (PP)], humidity (25% RH, 75% RH) and concentration (0.5, 1.0, 2.0 mM BA/CBL in LDPE) was studied. BKC and CG gave negligible loss (<4%) in BFS packs over a period of 3 months. BA and CBL, however, gave marked losses in LDPE (ca. 70-90%) and PP (ca. 7-25%) packs. Humidity did not have any effect on the sorption loss of any preservative. Loss of BA switched from Case II to anomalous behavior with increasing initial concentration. A two-stage sorption behavior was inherent at all concentrations. Loss of CBL followed anomalous behavior with biphasic kinetics of loss. It was concluded that all the four preservatives were appropriate for use in PP BFS packs. However, only BKC and CG were amenable to be used in LDPE BFS packs. Lastly, an empirical expression consisting of the "solubility parameter distance" and "molar volume" of preservatives was developed to correlate the preservative loss in LDPE with the physicochemical properties of the preservatives.

  15. Hydrodynamic interactions in active colloidal crystal microrheology

    OpenAIRE

    Weeber, R; Harting, JDR Jens

    2012-01-01

    In dense colloids it is commonly assumed that hydrodynamic interactions do not play a role. However, a found theoretical quantification is often missing. We present computer simulations that are motivated by experiments where a large colloidal particle is dragged through a colloidal crystal. To qualify the influence of long-ranged hydrodynamics, we model the setup by conventional Langevin dynamics simulations and by an improved scheme with limited hydrodynamic interactions. This scheme signif...

  16. Photon-phonon interaction in photonic crystals

    International Nuclear Information System (INIS)

    Ueta, T

    2010-01-01

    Photon-phonon interaction on the analogy of electron-phonon interaction is considered in one-dimensional photonic crystal. When lattice vibration is artificially introduced to the photonic crystal, a governing equation of electromagnetic field is derived. A simple model is numerically analysed and the following novel phenomena are found out. The lattice vibration generates the light of frequency which added the integral multiple of the vibration frequency to that of the incident wave and also amplifies the incident wave resonantly. On a resonance, the amplification factor increases very rapidly with the number of layers increases. Resonance frequencies change with the phases of lattice vibration. The amplification phenomenon is analytically discussed for low frequency of the lattice vibration.

  17. TVB-EduPack - An interactive learning and scripting platform for The Virtual Brain

    Directory of Open Access Journals (Sweden)

    Henrik eMatzke

    2015-11-01

    Full Text Available The Virtual Brain (TVB; www.thevirtualbrain.org is a neuroinformatics platform for full brain network simulation based on individual anatomical connectivity data. The framework addresses clinical and neuroscientific questions by simulating multi-scale neural dynamics that range from local population activity to large-scale brain function and related macroscopic signals like electroencephalography and functional magnetic resonance imaging. TVB is equipped with a graphical and a command-line interface to create models that capture the characteristic biological variability to predict the brain activity of individual subjects. To enable researchers from various backgrounds a quick start into TVB and brain network modelling in general, we developed an educational module: TVB-EduPack. EduPack offers two educational functionalities that seamlessly integrate into TVB’s graphical user interface (GUI: (i interactive tutorials introduce GUI elements, guide through the basic mechanics of software usage and develop complex use-case scenarios; animations, videos and textual descriptions transport essential principles of computational neuroscience and brain modelling; (ii an automatic script generator records model parameters and produces input files for TVB’s Python programming interface; thereby, simulation configurations can be exported as scripts that allow flexible customization of the modelling process and self-defined batch- and post-processing applications while benefitting from the full power of the Python language and its toolboxes. This article covers the implementation of TVB-EduPack and its integration into TVB architecture. Like TVB, EduPack is an open source community project that lives from the participation and contribution of its users. TVB-EduPack can be obtained as part of TVB from thevirtualbrain.org.

  18. Transit Duration Variations due to Secular Interactions in Systems with Tightly-packed Inner Planets

    Science.gov (United States)

    Boley, Aaron; Van Laerhoven, Christa; Granados Contreras, A. Paula

    2018-04-01

    Secular interactions among planets in multi-planet systems will lead to variations in orbital inclinations and to the precession of orbital nodes. Taking known system architectures at face value, we calculate orbital precession rates for planets in tightly-packed systems using classical second-order secular theory, in which the orientation of the orbits can be described as a vector sum of eigenmodes and the eigenstructure is determined only by the masses and semi-major axes of the planets. Using this framework, we identify systems that have fast precession frequencies, and use those systems to explore the range of transit duration variation that could occur using amplitudes that are consistent with tightly-packed planetary systems. We then further assess how transit duration variations could be used in practice.

  19. Ray tracing method for simulation of laser beam interaction with random packings of powders

    Science.gov (United States)

    Kovalev, O. B.; Kovaleva, I. O.; Belyaev, V. V.

    2018-03-01

    Selective laser sintering is a technology of rapid manufacturing of a free form that is created as a solid object by selectively fusing successive layers of powder using a laser. The motivation of this study is due to the currently insufficient understanding of the processes and phenomena of selective laser melting of powders whose time scales differ by orders of magnitude. To construct random packings from mono- and polydispersed solid spheres, the algorithm of their generation based on the discrete element method is used. A numerical method of ray tracing is proposed that is used to simulate the interaction of laser radiation with a random bulk packing of spherical particles and to predict the optical properties of the granular layer, the extinction and absorption coefficients, depending on the optical properties of a powder material.

  20. Vacancy formation energies in close-packed crystals correlated with melting temperature via thermodynamics and liquid structure

    International Nuclear Information System (INIS)

    Rashid, R.I.M.A.; March, N.H.

    1988-08-01

    In earlier work, the vacancy formation energy E v in close-packed crystals, in units of the thermal energy k B T m at the melting temperature T m , has been connected with compressibility and specific heats, plus terms dependent on the liquid structure at T m . Here, this connection has been examined quantitatively for (a) the insulating condensed rare gases Ne, Ar and Kr, and (b) a variety of close-packed metals. For case (a), E v /k B T m can be calculated directly from thermodynamic data to obtain agreement with experiment for Ar and Kr, though not for Ne. A 'residual' contribution is estimated for Ar and Kr from diffraction and computer experiments on the density dependence of the liquid pair correlation function and is shown to be very small. Agreement is less impressive for case (b) for the eight close-packed metals for which all data required is known, the thermodynamic formula giving an average value E v /k B T m =7.8+-1.1 whereas experiment yields 9.4+-1.8. However, for the body-centred cubic alkalis the thermodynamic average value of 4.5+-0.5 is much lower than the experimental value 11.5+-2.0 consistent with the known role of ionic relaxation round the vacancy in such open structures. (author). 16 refs, 2 tabs

  1. Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

    KAUST Repository

    Sutton, Christopher; Risko, Chad; Bredas, Jean-Luc

    2015-01-01

    Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π

  2. Specific features of the crystal packing that enable styryl dyes of the pyridine series to undergo the solid-phase [2 + 2] photocycloaddition including the process with single crystal retention

    International Nuclear Information System (INIS)

    Kuz'mina, L. G.; Vedernikov, A. I.; Sazonov, S. K.; Lobova, N. A.; Loginov, P. S.; Howard, J. A. K.; Alfimov, M. V.; Gromov, S. P.

    2008-01-01

    The crystal packing of a number of styryl dyes of the pyridine series is analyzed. The structures of three dyes and three [2 + 2] photocycloaddition (PCA) products, 1,2,3,4-tetrasubstituted cyclobutanes, obtained in single crystals are determined by X-ray diffraction. Stacks of planar organic cations are characteristic of styryl dye packings. The proceeding of the PCA reaction as a single crystal-to-single crystal transformation in the syn head-to-head stacks is in principle impossible. The syn head-to-tail stacking packings are favorable for the PCA reactions resulting in the centrosymmetric rctt isomers of cyclobutane. The stacking packings, in which molecules are related by the twofold axes (the anti arrangement of molecules), are also favorable for PCA in single crystals. In this case, the products are the rtct isomers of cyclobutane. The presence of the I - counterions in a packing is a factor impeding the PCA reaction, because the secondary I-H-C bonds increase the rigidity of the crystal lattice. The conditions necessary for proceeding the PCA reactions in styryl dyes as single crystal-to-single crystal processes are as follows: (1) the stacks split into pairs of organic cations (dimers) with the d distances within 4.2 A in a dimer and d exceeding 4.2 A between the dimers; and (2) the dimers are surrounded by flexible shells consisting of anions, solvate molecules, or flexible moieties of the organic cations themselves.

  3. Simulations of wave propagation and disorder in 3D non-close-packed colloidal photonic crystals with low refractive index contrast.

    Science.gov (United States)

    Glushko, O; Meisels, R; Kuchar, F

    2010-03-29

    The plane-wave expansion method (PWEM), the multiple-scattering method (MSM) and the 3D finite-difference time-domain method (FDTD) are applied for simulations of propagation of electromagnetic waves through 3D colloidal photonic crystals. The system investigated is not a "usual" artificial opal with close-packed fcc lattice but a dilute bcc structure which occurs due to long-range repulsive interaction between electrically charged colloidal particles during the growth process. The basic optical properties of non-close-packed colloidal PhCs are explored by examining the band structure and reflection spectra for a bcc lattice of silica spheres in an aqueous medium. Finite size effects and correspondence between the Bragg model, band structure and reflection spectra are discussed. The effects of size, positional and missing-spheres disorder are investigated. In addition, by analyzing the results of experimental work we show that the fabricated structures have reduced plane-to-plane distance probably due to the effect of gravity during growth.

  4. Molecular packing and magnetic properties of lithium naphthalocyanine crystals: hollow channels enabling permeability and paramagnetic sensitivity to molecular oxygen

    Science.gov (United States)

    Pandian, Ramasamy P.; Dolgos, Michelle; Marginean, Camelia; Woodward, Patrick M.; Hammel, P. Chris; Manoharan, Periakaruppan T.; Kuppusamy, Periannan

    2009-01-01

    The synthesis, structural framework, magnetic and oxygen-sensing properties of a lithium naphthalocyanine (LiNc) radical probe are presented. LiNc was synthesized in the form of a microcrystalline powder using a chemical method and characterized by electron paramagnetic resonance (EPR) spectroscopy, magnetic susceptibility, powder X-ray diffraction analysis, and mass spectrometry. X-Ray powder diffraction studies revealed a structural framework that possesses long, hollow channels running parallel to the packing direction. The channels measured approximately 5.0 × 5.4 Å2 in the two-dimensional plane perpendicular to the length of the channel, enabling diffusion of oxygen molecules (2.9 × 3.9 Å2) through the channel. The powdered LiNc exhibited a single, sharp EPR line under anoxic conditions, with a peak-to-peak linewidth of 630 mG at room temperature. The linewidth was sensitive to surrounding molecular oxygen, showing a linear increase in pO2 with an oxygen sensitivity of 31.2 mG per mmHg. The LiNc microcrystals can be further prepared as nano-sized crystals without the loss of its high oxygen-sensing properties. The thermal variation of the magnetic properties of LiNc, such as the EPR linewidth, EPR intensity and magnetic susceptibility revealed the existence of two different temperature regimes of magnetic coupling and hence differing columnar packing, both being one-dimensional antiferromagnetic chains but with differing magnitudes of exchange coupling constants. At a temperature of ∼50 K, LiNc crystals undergo a reversible phase transition. The high degree of oxygen-sensitivity of micro- and nano-sized crystals of LiNc, combined with excellent stability, should enable precise and accurate measurements of oxygen concentration in biological systems using EPR spectroscopy. PMID:19809598

  5. Modeling of ultrafast THz interactions in molecular crystals

    DEFF Research Database (Denmark)

    Pedersen, Pernille Klarskov; Clark, Stewart J.; Jepsen, Peter Uhd

    2014-01-01

    In this paper we present a numerical study of terahertz pulses interacting with crystals of cesium iodide. We model the molecular dynamics of the cesium iodide crystals with the Density Functional Theory software CASTEP, where ultrafast terahertz pulses are implemented to the CASTEP software...... to interact with molecular crystals. We investigate the molecular dynamics of cesium iodide crystals when interacting with realistic terahertz pulses of field strengths from 0 to 50 MV/cm. We find nonlinearities in the response of the CsI crystals at field strengths higher than 10 MV/cm....

  6. The infrared transmission through gold films on ordered two-dimensional non-close-packed colloidal crystals

    International Nuclear Information System (INIS)

    Ju Jing; Zhou Yuqin; Dong Gangqiang

    2014-01-01

    We studied the infrared transmission properties of gold films on ordered two-dimensional non-close-packed polystyrene (PS) colloidal crystal. The gold films consist of gold half-shells on the PS spheres and gold film with 2D arrays of holes on the glass substrate. An extraordinary optical transmission phenomenon could be found in such a structure. Simulations with the finite-difference time-domain method were also employed to get the transmission spectra and electric field distribution. The transmission response of the samples can be adjusted by controlling the thickness of the gold films. Angle-resolved measurements were performed using polarized light to obtain more information about the surface plasmon polariton resonances of the gold films. As the angle changes, the transmission spectra change a lot. The transmission spectra of p-polarized light have quite different properties compared to those of s-polarized light. (semiconductor physics)

  7. Role of Steric Hindrance in the Crystal Packing of Z′ = 4 Superstructure of Trimethyltin Hydroxide

    KAUST Repository

    Dey, S.; Schö nleber, A.; Mondal, S.; Ali, S. I.; van Smaalen, S.

    2018-01-01

    The roomerature crystal structure of trimethyltin hydroxide, (CH)SnOH, has been described by Anderson et al. [Cryst. Growth Des. 2011, 11, 820-826] as a 2a × 2b × 8c, 32-fold superstructure. We report a a × b × 8c, eight-fold superstructure

  8. The Strength of Binary Junctions in Hexagonal Close-Packed Crystals

    Science.gov (United States)

    2014-03-01

    equilib- rium, on either slip plane, the dislocation on that plane intersects both triple points at the same angle with the junc- tion line, regardless...electronic properties of threading dislocations in wide band-gap gallium nitride (a wurtzite crystal structure consisting of two interpenetrating hcp...yield surface was composed of individual points , it pro- vided insight on the resistance of the lock to breaking as a result of the applied stresses. Via

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

    International Nuclear Information System (INIS)

    Agarkar, Vinod B.; Kimani, Serah W.; Cowan, Donald A.; Sayed, Muhammed F.-R.; Sewell, B. Trevor

    2006-01-01

    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 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

  10. The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics

    Czech Academy of Sciences Publication Activity Database

    Fanfrlík, Jindřich; Přáda, A.; Padělková, Z.; Pecina, Adam; Macháček, Jan; Lepšík, Martin; Holub, Josef; Růžička, A.; Hnyk, Drahomír; Hobza, Pavel

    2014-01-01

    Roč. 53, č. 38 (2014), s. 10139-10142 ISSN 1433-7851 R&D Projects: GA ČR GBP208/12/G016; GA ČR GAP208/10/2269 Grant - others:GA MŠk(CZ) ED2.1.00/03.0058; GA MŠk(CZ) ED1.1.00/02.0070; GA MŠk(CZ) LM2011033 Program:ED; ED Institutional support: RVO:61388963 ; RVO:61388980 Keywords : boranes * chalcogen bonds * crystal structures * sulfur * X-ray diffraction Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 11.261, year: 2014

  11. 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.

  12. Interactions between an alpha-helix and a beta-sheet. Energetics of alpha/beta packing in proteins.

    Science.gov (United States)

    Chou, K C; Némethy, G; Rumsey, S; Tuttle, R W; Scheraga, H A

    1985-12-05

    Conformational energy computations have been carried out to determine the favorable ways of packing a right-handed alpha-helix on a right-twisted antiparallel or parallel beta-sheet. Co-ordinate transformations have been developed to relate the position and orientation of the alpha-helix to the beta-sheet. The packing was investigated for a CH3CO-(L-Ala)16-NHCH3 alpha-helix interacting with five-stranded beta-sheets composed of CH3CO-(L-Val)6-NHCH3 chains. All internal and external variables for both the alpha-helix and the beta-sheet were allowed to change during energy minimization. Four distinct classes of low-energy packing arrangements were found for the alpha-helix interacting with both the parallel and the anti-parallel beta-sheet. The classes differ in the orientation of the axis of the alpha-helix relative to the direction of the strands of the right-twisted beta-sheet. In the class with the most favorable arrangement, the alpha-helix is oriented along the strands of the beta-sheet, as a result of attractive non-bonded side-chain-side-chain interactions along the entire length of the alpha-helix. A class with nearly perpendicular orientation of the helix axis to the strands is also of low energy, because it allows similarly extensive attractive interactions. In the other two classes, the helix is oriented diagonally relative to the strands of the beta-sheet. In one of them, it interacts with the convex surface near the middle of the saddle-shaped twisted beta-sheet. In the other, it is oriented along the concave diagonal of the beta-sheet and, therefore, it interacts only with the corner regions of the sheet, so that this packing is energetically less favorable. The packing arrangements involving an antiparallel and a parallel beta-sheet are generally similar, although the antiparallel beta-sheet has been found to be more flexible. The major features of 163 observed alpha/beta packing arrangements in 37 proteins are accounted for in terms of the computed

  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. 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. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. Pair Interaction of Dislocations in Two-Dimensional Crystals

    Science.gov (United States)

    Eisenmann, C.; Gasser, U.; Keim, P.; Maret, G.; von Grünberg, H. H.

    2005-10-01

    The pair interaction between crystal dislocations is systematically explored by analyzing particle trajectories of two-dimensional colloidal crystals measured by video microscopy. The resulting pair energies are compared to Monte Carlo data and to predictions derived from the standard Hamiltonian of the elastic theory of dislocations. Good agreement is found with respect to the distance and temperature dependence of the interaction potential, but not regarding the angle dependence where discrete lattice effects become important. Our results on the whole confirm that the dislocation Hamiltonian allows a quantitative understanding of the formation and interaction energies of dislocations in two-dimensional crystals.

  16. Approaching an experimental electron density model of the biologically active trans -epoxysuccinyl amide group-Substituent effects vs. crystal packing

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Ming W.; Stewart, Scott G.; Sobolev, Alexandre N.; Dittrich, Birger; Schirmeister, Tanja; Luger, Peter; Hesse, Malte; Chen, Yu-Sheng; Spackman, Peter R.; Spackman, Mark A.; Grabowsky, Simon (Heinrich-Heine); (Freie); (UC); (Bremen); (JG-UM); (UWA)

    2017-01-24

    The trans-epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small active ingredients in relation to their biological activity. Here, the synthesis and the electronic properties of the smallest possible active site model compound are reported to close the gap between the unknown experimental electron density of trans-epoxysuccinyl amides and the well-known function of related drugs. Intramolecular substituent effects are separated from intermolecular crystal packing effects on the electron density, which allows us to predict the conditions under which an experimental electron density investigation on trans-epoxysuccinyl amides will be possible. In this context, the special importance of the carboxylic acid function in the model compound for both crystal packing and biological activity is revealed through the novel tool of model energy analysis.

  17. Interaction distances in oxides, sulfides and selenides with face-centered packing

    International Nuclear Information System (INIS)

    Kesler, Ya.A.

    1993-01-01

    Concept of characteristic distances (CD) was specified with account of the principle of topologically face-centered anion packing: calculation method was presented and boundary conditions of CD concept applicability were considered. Tables of CD in oxides, sulfides and selenides, obtained in result of self-consistent calculations on the basis of experimental crystallographic data, are presented. Pair correlations between CD in oxides, sulfides and selenides were considered, their relationship with cation electron structure was established. Peculiarities of chemical bond in oxides, sulfides and selenides with face-centered anion packing were discussed

  18. Non-Covalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals

    KAUST Repository

    Ryno, Sean

    2016-05-18

    Non-covalent interactions determine in large part the thermodynamic aspects of molecular packing in organic crystals. Using a combination of symmetry-adapted perturbation theory (SAPT) and classical multipole electrostatics, we describe the interaction potential energy surfaces for dimers of the oligoacene family, from benzene to hexacene. An analysis of these surfaces and a thorough assessment of dimers extracted from the reported crystal structures underline that high-order interactions (i.e., three-body non-additive interactions) must be considered in order to rationalize the details of the crystal structures. A comparison of the SAPT electrostatic energy with the multipole interaction energy demonstrates the importance of the contribution of charge penetration, which is shown to account for up to 50% of the total interaction energy in dimers extracted from the experimental single crystals; in the case of the most stable co-facial model dimers, this contribution is even larger than the total interaction energy. Our results highlight the importance of taking account of charge penetration in studies of the larger oligoacenes.

  19. Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

    KAUST Repository

    Sutton, Christopher

    2015-10-30

    Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

  20. Pairing interaction method in crystal field theory

    International Nuclear Information System (INIS)

    Dushin, R.B.

    1989-01-01

    Expressions, permitting to describe matrix elements of secular equation for metal-ligand pairs via parameters of the method of pairing interactions, genealogical coefficients and Clebsch-Gordan coefficients, are given. The expressions are applicable to any level or term of f n and d n configurations matrix elements for the terms of the maximum multiplicity of f n and d n configurations and also for the main levels of f n configurations are tabulated

  1. 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.

  2. 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; Cho, Eunkyung; Junk, Matthias J N; Gysel, Roman; Risko, Chad; Kim, Dongwook; Sweetnam, Sean; Miller, Chad E.; Richter, Lee J.; Kline, Regis Joseph; Heeney, Martin J.; McCulloch, Iain A.; Amassian, Aram; Acevedo-Feliz, Daniel; Knox, Christopher; Hansen, Michael Ryan; Dudenko, Dmytro V.; Chmelka, Bradley F.; Toney, Michael F.; Bré das, Jean Luc; McGehee, Michael D.

    2012-01-01

    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.

  3. The role of different nonspecific interactions and halogen contacts in the crystal structure organization of 5-chloroisatoic anhydride.

    Science.gov (United States)

    Pogoda, Dorota; Matera-Witkiewicz, Agnieszka; Listowski, Marcin; Janczak, Jan; Videnova-Adrabinska, Veneta

    2018-03-01

    The crystal structure of 6-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione (5-chloroisatoic anhydride), C 8 H 4 ClNO 3 , has been determined and analysed in terms of connectivity and packing patterns. The compound crystallizes in the noncentrosymmetric space group Pna2 1 with one molecule in the asymmetric unit. The role of different weak interactions is discussed with respect to three-dimensional network organization. Molecules are extended into one-dimensional helical arrangements, making use of N-H...O hydrogen bonds and π-π interactions. The helices are further organized into monolayers via weak C-H...O and lone pair-π interactions, and the monolayers are packed into a noncentrosymmetric three-dimensional architecture by C-Cl...π interactions and C-H...Cl and Cl...Cl contacts. A Hirshfeld surface (HS) analysis was carried out and two-dimensional (2D) fingerprint plots were generated to visualize the intermolecular interactions and to provide quantitative data for their relative contributions. In addition, tests of the antimicrobial activity and in vitro cytotoxity effects against fitoblast L929 were performed and are discussed.

  4. Insights into the crystal-packing effects on the spin crossover of [Fe(II)(1-bpp)](2+)-based materials.

    Science.gov (United States)

    Vela, Sergi; Novoa, Juan J; Ribas-Arino, Jordi

    2014-12-28

    Iron(II) complexes of the [Fe(II)(1-bpp2)](2+) type (1-bpp = 2,6-di(pyrazol-1-yl)pyridine) have been intensively investigated in the context of crystal engineering of switchable materials because their spin-crossover (SCO) properties dramatically depend on the counterions. Here, by means of DFT + U calculations at the molecular and solid state levels we provide a rationale for the different SCO behaviour of the BF4(-) and ClO4(-) salts of the parent complex; the former features Fe(II) complexes with a regular coordination geometry and undergoes a spin transition, whereas the Fe(II) complexes of the latter adopt a distorted structure and remain in the high-spin state at all temperatures. The different SCO behaviour of both salts can be explained on the basis of a combination of thermodynamic and kinetic effects. The shape of the SCO units at high temperature is thermodynamically controlled by the intermolecular interactions between the SCO units and counterions within the crystal. The spin trapping at low temperatures in the ClO4(-) salt, in turn, is traced back to a kinetic effect because our calculations have revealed the existence of a more stable polymorph having SCO units in their low-spin state that feature a regular structure. From the computational point of view, it is the first time that the U parameter is fine-tuned on the basis of CASPT2 calculations, thereby enabling an accurate description of the energetics of the spin transition at both molecular and solid-state levels.

  5. Inverse colloidal crystal membranes for hydrophobic interaction membrane chromatography.

    Science.gov (United States)

    Vu, Anh T; Wang, Xinying; Wickramasinghe, S Ranil; Yu, Bing; Yuan, Hua; Cong, Hailin; Luo, Yongli; Tang, Jianguo

    2015-08-01

    Hydrophobic interaction membrane chromatography has gained interest due to its excellent performance in the purification of humanized monoclonal antibodies. The membrane material used in hydrophobic interaction membrane chromatography has typically been commercially available polyvinylidene fluoride. In this contribution, newly developed inverse colloidal crystal membranes that have uniform pores, high porosity and, therefore, high surface area for protein binding are used as hydrophobic interaction membrane chromatography membranes for humanized monoclonal antibody immunoglobulin G purification. The capacity of the inverse colloidal crystal membranes developed here is up to ten times greater than commercially available polyvinylidene fluoride membranes with a similar pore size. This work highlights the importance of developing uniform pore size high porosity membranes in order to maximize the capacity of hydrophobic interaction membrane chromatography. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Interaction Heterogeneity can Favorably Impact Colloidal Crystal Nucleation

    Science.gov (United States)

    Jenkins, Ian C.; Crocker, John C.; Sinno, Talid

    2017-10-01

    Colloidal particles with short-ranged attractions, e.g., micron-scale spheres functionalized with single-stranded DNA oligomers, are susceptible to becoming trapped in disordered configurations even when a crystalline arrangement is the ground state. Moreover, for reasons that are not well understood, seemingly minor variations in the particle formulation can lead to dramatic changes in the crystallization outcome. We demonstrate, using a combination of equilibrium and nonequilibrium computer simulations, that interaction heterogeneity—variations in the energetic interactions among different particle pairs in the population—may favorably impact crystal nucleation. Specifically, interaction heterogeneity is found to lower the free energy barrier to nucleation via the formation of clusters comprised preferentially of strong-binding particle pairs. Moreover, gelation is inhibited by "spreading out over time" the nucleation process, resulting in a reduced density of stable nuclei, allowing each to grow unhindered and larger. Our results suggest a simple and robust approach for enhancing colloidal crystallization near the "sticky sphere" limit, and support the notion that differing extents of interaction heterogeneity arising from various particle functionalization protocols may contribute to the otherwise unexplained variations in crystallization outcomes reported in the literature.

  7. A new constitutive analysis of hexagonal close-packed metal in equal channel angular pressing by crystal plasticity finite element method

    Science.gov (United States)

    Li, Hejie; Öchsner, Andreas; Yarlagadda, Prasad K. D. V.; Xiao, Yin; Furushima, Tsuyoshi; Wei, Dongbin; Jiang, Zhengyi; Manabe, Ken-ichi

    2018-01-01

    Most of hexagonal close-packed (HCP) metals are lightweight metals. With the increasing application of light metal products, the production of light metal is increasingly attracting the attentions of researchers worldwide. To obtain a better understanding of the deformation mechanism of HCP metals (especially for Mg and its alloys), a new constitutive analysis was carried out based on previous research. In this study, combining the theories of strain gradient and continuum mechanics, the equal channel angular pressing process is analyzed and a HCP crystal plasticity constitutive model is developed especially for Mg and its alloys. The influence of elevated temperature on the deformation mechanism of the Mg alloy (slip and twin) is novelly introduced into a crystal plasticity constitutive model. The solution for the new developed constitutive model is established on the basis of the Lagrangian iterations and Newton Raphson simplification.

  8. Depth of interaction decoding of a continuous crystal detector module

    International Nuclear Information System (INIS)

    Ling, T; Lewellen, T K; Miyaoka, R S

    2007-01-01

    We present a clustering method to extract the depth of interaction (DOI) information from an 8 mm thick crystal version of our continuous miniature crystal element (cMiCE) small animal PET detector. This clustering method, based on the maximum-likelihood (ML) method, can effectively build look-up tables (LUT) for different DOI regions. Combined with our statistics-based positioning (SBP) method, which uses a LUT searching algorithm based on the ML method and two-dimensional mean-variance LUTs of light responses from each photomultiplier channel with respect to different gamma ray interaction positions, the position of interaction and DOI can be estimated simultaneously. Data simulated using DETECT2000 were used to help validate our approach. An experiment using our cMiCE detector was designed to evaluate the performance. Two and four DOI region clustering were applied to the simulated data. Two DOI regions were used for the experimental data. The misclassification rate for simulated data is about 3.5% for two DOI regions and 10.2% for four DOI regions. For the experimental data, the rate is estimated to be ∼25%. By using multi-DOI LUTs, we also observed improvement of the detector spatial resolution, especially for the corner region of the crystal. These results show that our ML clustering method is a consistent and reliable way to characterize DOI in a continuous crystal detector without requiring any modifications to the crystal or detector front end electronics. The ability to characterize the depth-dependent light response function from measured data is a major step forward in developing practical detectors with DOI positioning capability

  9. Tunable random packings

    International Nuclear Information System (INIS)

    Lumay, G; Vandewalle, N

    2007-01-01

    We present an experimental protocol that allows one to tune the packing fraction η of a random pile of ferromagnetic spheres from a value close to the lower limit of random loose packing η RLP ≅0.56 to the upper limit of random close packing η RCP ≅0.64. This broad range of packing fraction values is obtained under normal gravity in air, by adjusting a magnetic cohesion between the grains during the formation of the pile. Attractive and repulsive magnetic interactions are found to affect stongly the internal structure and the stability of sphere packing. After the formation of the pile, the induced cohesion is decreased continuously along a linear decreasing ramp. The controlled collapse of the pile is found to generate various and reproducible values of the random packing fraction η

  10. Optimization of cooling and heat pump systems through interaction between PackCalc and BSim; Optimering af koele- og varmepumpeanlaeg gennem samspil mellem PackCalc og BSim

    Energy Technology Data Exchange (ETDEWEB)

    Johnsen, K. [Aalborg Univ., Statens Byggeforskningsinstitut (SBi), Hoersholm (Denmark); Olsen, Lars [Teknologisk Institut, Taastrup (Denmark); Barky, T. [Ramboell, Copenhagen (Denmark); Juel Skovrup, M. [IPU, Kgs. Lyngby (Denmark)

    2012-08-15

    The purpose of the project was: To develop a PC-tool, which can help show the economic consequences of different design of systems and choices of components and control strategy in relations to heat pump and air-conditioning systems in buildings. The tool should also assist in relating the economic consequences to the achieved indoor climate in the building. The resulting tool is a combination (and extension) of two previous existing tools: 1) Pack Calculation II for simulating refrigeration and heat pump systems. 2) BSim for detailed simulation of buildings. By combining the two tools it has been possible to: 3) Enable BSim users to get an insight in the economic and indoor climate consequences of their choice of technical system (heat pump and air-conditioning). 4) Enable PackCalc users to get a much more detailed overview - through BSim simulations - of the load situation when dimensioning refrigeration systems and heat pumps. (Author)

  11. Dislocation-defect interactions and mechanical properties of crystals

    International Nuclear Information System (INIS)

    Granato, A.V.

    1975-01-01

    The influence of dislocation-defect interactions on mechanical properties of crystals is reviewed. Interactions are separated into those producing pinning and those producing viscous drag. Deformation behavior is classified according to the strength of the drag. For small drag, inertial effects become important. For intermediate drag, traditional theories resting on rate theory treatments become applicable. For large drag, viscoelastic behavior is obtained. Measurements are examined for information concerning the basic nature of different sources of short and long range pinning and of drag

  12. Impact of molecular packing on electronic polarization in organic crystals: the case of pentacene vs TIPS-pentacene.

    Science.gov (United States)

    Ryno, Sean M; Risko, Chad; Brédas, Jean-Luc

    2014-04-30

    Polarization energy corresponds to the stabilization of the cation or anion state of an atom or molecule when going from the gas phase to the solid state. The decrease in ionization energy and increase in electron affinity in the solid state are related to the (electronic and nuclear) polarization of the surrounding atoms and molecules in the presence of a charged entity. Here, through a combination of molecular mechanics and quantum mechanics calculations, we evaluate the polarization energies in two prototypical organic semiconductors, pentacene and 6,13-bis(2-(tri-isopropylsilyl)ethynyl)pentacene (TIPS-pentacene). Comparison of the results for the two systems reveals the critical role played by the molecular packing configurations in the determination of the polarization energies and provides physical insight into the experimental data reported by Lichtenberger and co-workers (J. Amer. Chem. Soc. 2010, 132, 580; J. Phys. Chem. C 2010, 114, 13838). Our results underline that the impact of packing configurations, well established in the case of the charge-transport properties, also extends to the polarization properties of π-conjugated materials.

  13. 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

    International Nuclear Information System (INIS)

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

    2013-01-01

    The triclinic structure of the HIV-1 capsid protein contains four molecules in the asymmetric unit that form a novel packing interface that could conceivably resemble an intermediate structure that is involved in the early steps of HIV-1 assembly. 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

  14. Effects of molecular packing in organic crystals on singlet fission with ab initio many body perturbation theory

    Science.gov (United States)

    Haber, Jonah; Refaely-Abramson, Sivan; da Jornada, Felipe H.; Louie, Steven G.; Neaton, Jeffrey B.

    Multi-exciton generation processes, in which multiple charge carriers are generated from a single photon, are mechanisms of significant interest for achieving efficiencies beyond the Shockley-Queisser limit of conventional p-n junction solar cells. One well-studied multiexciton process is singlet fission, whereby a singlet decays into two spin-correlated triplet excitons. Here, we use a newly developed computational approach to calculate singlet-fission coupling terms and rates with an ab initio Green's function formalism based on many-body perturbation theory (MBPT) within the GW approximation and the Bethe-Salpeter equation approach. We compare results for crystalline pentacene and TIPS-pentacene and explore the effect of molecular packing on the singlet fission mechanism. This work is supported by the Department of Energy.

  15. 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)

  16. New Paradigm for Plasma Crystal Formation with weak grain interaction

    International Nuclear Information System (INIS)

    Tsytovich, V.N.; Morfill, G.E.

    2005-01-01

    New results for non-linear grain screening, non-linear ion drag and non-linear collective attractions appropriate for existing experiments are used for the first time together to explain the observed phenomena of plasma condensation. Based on the physics of collective non-linear grain attraction a paradigm for plasma crystal formation is formulated according to which plasma the crystal formation is due to localization of grains in weak non-linear collective attraction wells. Nonlinearity in screening is an important feature of new paradigm and takes into account that the grain charges are large. The physical consequence of large non-linearity is the presence of relative large attraction potential well at distances several times larger then the non-linear screening radius. Calculated location of the potential well is of the order of the observed inter-grain distances in plasma crystals and the calculated deepness of the potential well determining the temperature of phase transition is close to that observed. The calculations of the deepness of the attraction collective well and the critical value of the coupling constant are performed using an assumption that the collective attraction length is larger than the non-linear screening length. The concept of collective grain interaction in complex plasmas is considered for the case where the non-linear screening is fully determining the collective attraction well

  17. Darmstadton hunting in the interaction $\\gamma$-crystal

    CERN Document Server

    2002-01-01

    From several years, indications of the existence of sharp lines, presenting all features of light neutral particles, particles have been found in heavy ions-atoms interaction at the GSI (Darmstadt). \\\\\\\\ This experiment aims to produce these particles in $\\gamma-$interaction with the strong field of a crystal near the direction of an axis. \\\\\\\\ The small divergence tagged $\\gamma-$beam is obtained from a 150 GeV $e^{-}-$ beam. The angular measurements are performed by $\\mu-$strip detector, at large distance ($\\approx$80 m of vacuum pipe shielded against the earth's magnetic field). Energy measurements are performed by magnetic analysis and independently by lead glass calorimeters. \\\\\\\\The setup is fitted to the search of such particles in the lifetime ranges:\\\\ $[10^{-13} s > \\tau > 0.5 10^{-17}s]$ and $[10^{-9}s > \\tau > 10^{-13}s]$ \\\\\\\\ - In the first case (LL), the magnets Trim9 and Trim5 are not used, the particle decaying near the crystal will appear as a narrow peak over a large bump due to the pairs ...

  18. Can understanding the packing of side chains improve the design of protein-protein interactions?

    Science.gov (United States)

    Zhou, Alice; O'Hern, Corey; Regan, Lynne

    2011-03-01

    With the long-term goal to improve the design of protein-protein interactions, we have begun extensive computational studies to understand how side-chains of key residues of binding partners geometrically fit together at protein-peptide interfaces, e.g. the tetratrico-peptide repeat protein and its cognate peptide). We describe simple atomic-scale models of hydrophobic dipeptides, which include hard-core repulsion, bond length and angle constraints, and Van der Waals attraction. By completely enumerating all minimal energy structures in these systems, we are able to reproduce important features of the probability distributions of side chain dihedral angles of hydrophic residues in the protein data bank. These results are the crucial first step in developing computational models that can predict the side chain conformations of residues at protein-peptide interfaces. CSO acknowledges support from NSF grant no. CMMT-1006527.

  19. Textures and melt-crystal-gas interactions in granites

    Directory of Open Access Journals (Sweden)

    Jean-Louis Vigneresse

    2015-09-01

    Full Text Available Felsic intrusions present ubiquitous structures. They result from the differential interactions between the magma components (crystal, melt, gas phase while it flows or when the flow is perturbed by a new magma injection. The most obvious structure consists in fabrics caused by the interactions of rotating grains in a flowing viscous melt. New magma inputs through dikes affect the buk massif flow, considered as global within each mineral facies. A review of the deformation and flow types developing in a magma chamber identifis the patterns that could be expected. It determines their controlling parameters and summarizes the tools for their quantification. Similarly, a brief review of the rheology of a complex multi-phase magma identifies and suggests interactions between the different components. The specific responses each component presents lead to instability development. In particular, the change in vorticity orientation, associated with the switch between monoclinic to triclinic flow is a cause of many instabilities. Those are preferentially local. Illustrations include fabric development, shear zones and flow banding. They depend of the underlying rheology of interacting magmas. Dikes, enclaves, schlieren and ladder dikes result from the interactions between the magma components and changing boundary conditions. Orbicules, pegmatites, unidirectional solidification textures and miarolitic cavities result from the interaction of the melt with a gaseous phase. The illustrations examine what is relevant to the bulk flow, local structures or boundary conditions. In each case a field observation illustrates the instability. The discussion reformulates instability observations, suggesting new trails for ther description and interpretation in terms of local departure to a bulk flow. A brief look at larger structures and at their evolution tries to relate these instabilities on a broader scale. The helical structures of the Říčany pluton, Czech

  20. Phonon interactions with methyl radicals in single crystals

    Directory of Open Access Journals (Sweden)

    James W. Wells

    2017-04-01

    Full Text Available The high temperature ESR spectra’s anomalous appearance at very low temperatures for the methyl radical created in single crystals is explained by magnetic dipole interactions with neighboring protons. These protons acting via phonon vibrations induce resonant oscillations with the methyl group to establish a very temperature sensitive ‘‘relaxation’’ mode that allows the higher energy ‘‘E’’ state electrons with spin 12 to ‘‘decay’’ into ‘‘A’’ spin 12 states. Because of the amplitude amplification with temperature, the ‘‘E’’ state population is depleted and the ‘‘A’’ state population augmented to produce the high temperature ESR spectrum. This phenomenon is found to be valid for all but the very highest barriers to methyl group tunneling. In support, a time dependent spin population study shows this temperature evolution in the state populations under this perturbation.

  1. Interaction potentials and their effect on crystal nucleation and symmetry

    International Nuclear Information System (INIS)

    Hsu, C.S.; Rahman, A.

    1979-01-01

    Molecular dynamics technique has been used to study the effect of the interaction potential on crystal nucleation and the symmetry of the nucleated phase. Four systems, namely rubidium, Lennard-Jones, rubidium-truncated, and Lennard-Jones-truncated, have been studied each at reduced density 0.95. Two types of calculations were performed. Firstly, starting from a liquid state, each system was quenched rapidly to a reduced temperature of approx.0.1. The nucleation process for these systems was monitored by studying the time dependence of temperature and the pair correlation function, and the resulting crystalline structure analyzed using among other properties the Voronoi polyhedra. Only in the case of rubidium was a b.c.c. structure nucleated. In the other three cases we obtained a f.c.c. ordering. Secondly, we have studied the effect of changing the interaction potential in a system which has already achieved an ordered state under the action of some other potential. After establishing a b.c.c. structure in a rubidium system, the change in the symmetry of the system was studied when the pair potential was modified to one of the other three forms. The results from both types of calculations are consistent: the rubidium potential leads to a b.c.c. structure while the other three potentials give an f.c.c. structure. Metastable disordered structures were not obtained in any of the calculations. However, the time elapse between the moment when the system is quick-quenched and the moment when nucleation occurs appears to depend upon the potential of interaction

  2. Interactions of molecules and the properties of crystals

    Science.gov (United States)

    McConnell, Thomas Daniel Leigh

    In this thesis the basic theory of the lattice dynamics of molecular crystals is considered, with particular reference to the specific case of linear molecules. The objective is to carry out a critical investigation of a number of empirical potentials as models for real systems. Suitable coordinates are introduced, in particular vibrational coordinates which are used to describe the translational and rotational modes of the free molecule. The Taylor expansion of the intermolecular potential is introduced and its terms considered, in particular the (first-order) equilibrium conditions for such a system and the (second-order) lattice vibrations. The elastic properties are also considered, in particular with reference to the specific case of rhombohedral crystals. The compressibility and a number of conditions for elastic stability are introduced. The total intermolecular interaction potential is divided into three components using perturbation methods, the electrostatic energy, the repulsion energy and the dispersion energy. A number of models are introduced for these various components. The induction energy is neglected. The electrostatic interaction is represented by atomic multipole and molecular multipole models. The repulsion and dispersion energies are modelled together in a central interaction potential, either the Lennard-Jones atom-atom potential or the anisotropic Berne-Pechukas molecule-molecule potential. In each case, the Taylor expansion coefficients, used to calculate the various molecular properties, are determined. An algorithm is described which provides a relatively simple method for calculating cartesian tensors, which are found in the Taylor expansion coefficients of the multipolar potentials. This proves to be particularly useful from a computational viewpoint, both in terms of programming and calculating efficiency. The model system carbonyl sulphide is introduced and its lattice properties are described. Suitable parameters for potentials used

  3. 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.

  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. Crystal nucleation initiated by transient ion-surface interactions at aerosol interfaces.

    Science.gov (United States)

    Davis, Ryan D; Tolbert, Margaret A

    2017-07-01

    Particle collisions are a common occurrence in the atmosphere, but no empirical observations exist to fully predict the potential effects of these collisions on air quality and climate projections. The current consensus of heterogeneous crystal nucleation pathways relevant to the atmosphere dictates that collisions with amorphous particles have no effect on the crystallization relative humidity (RH) of aqueous inorganic aerosols because there is no stabilizing ion-surface interaction to facilitate the formation of crystal nuclei. In contrast to this view of heterogeneous nucleation, we report laboratory observations demonstrating that collisions with hydrophobic amorphous organic aerosols induced crystallization of aqueous inorganic microdroplets at high RH, the effect of which was correlated with destabilizing water-mediated ion-specific surface interactions. These same organic aerosols did not induce crystallization once internally mixed in the droplet, pointing toward a previously unconsidered transient ion-specific crystal nucleation pathway that can promote aerosol crystallization via particle collisions.

  6. GeoCrystal: graphic-interactive access to geodata archives

    Science.gov (United States)

    Goebel, Stefan; Haist, Joerg; Jasnoch, Uwe

    2002-03-01

    Recently there is spent a lot of effort to establish information systems and global infrastructures enabling both data suppliers and users to describe (-> eCommerce, metadata) as well as to find appropriate data. Examples for this are metadata information systems, online-shops or portals for geodata. The main disadvantages of existing approaches are insufficient methods and mechanisms leading users to (e.g. spatial) data archives. This affects aspects concerning usability and personalization in general as well as visual feedback techniques in the different steps of the information retrieval process. Several approaches aim at the improvement of graphical user interfaces by using intuitive metaphors, but only some of them offer 3D interfaces in the form of information landscapes or geographic result scenes in the context of information systems for geodata. This paper presents GeoCrystal, which basic idea is to adopt Venn diagrams to compose complex queries and to visualize search results in a 3D information and navigation space for geodata. These concepts are enhanced with spatial metaphors and 3D information landscapes (library for geodata) wherein users can specify searches for appropriate geodata and are enabled to graphic-interactively communicate with search results (book metaphor).

  7. Measurement of Nuclear Interaction Rates in Crystal Using the CERN-SPS North Area Test Beams

    CERN Document Server

    Losito, R; Taratin, A

    2010-01-01

    A number of tests were performed in the North area of the SPS in view of investigating crystal-particles interactions for future application in hadron colliders. The rate of nuclear interactions was measured with 400 GeV proton beams directed into a silicon bent crystal. In this way the background induced by the crystal either in amorphous or in channeling orientation was revealed. The results provide fundamental information to put in perspective the use of silicon crystals to assist halo collimation in hadron colliders, whilst minimizing the induced loss.

  8. Roles of electrostatics and conformation in protein-crystal interactions.

    Directory of Open Access Journals (Sweden)

    Paul V Azzopardi

    2010-02-01

    Full Text Available In vitro studies have shown that the phosphoprotein osteopontin (OPN inhibits the nucleation and growth of hydroxyapatite (HA and other biominerals. In vivo, OPN is believed to prevent the calcification of soft tissues. However, the nature of the interaction between OPN and HA is not understood. In the computational part of the present study, we used molecular dynamics simulations to predict the adsorption of 19 peptides, each 16 amino acids long and collectively covering the entire sequence of OPN, to the {100} face of HA. This analysis showed that there is an inverse relationship between predicted strength of adsorption and peptide isoelectric point (P<0.0001. Analysis of the OPN sequence by PONDR (Predictor of Naturally Disordered Regions indicated that OPN sequences predicted to adsorb well to HA are highly disordered. In the experimental part of the study, we synthesized phosphorylated and non-phosphorylated peptides corresponding to OPN sequences 65-80 (pSHDHMDDDDDDDDDGD and 220-235 (pSHEpSTEQSDAIDpSAEK. In agreement with the PONDR analysis, these were shown by circular dichroism spectroscopy to be largely disordered. A constant-composition/seeded growth assay was used to assess the HA-inhibiting potencies of the synthetic peptides. The phosphorylated versions of OPN65-80 (IC(50 = 1.93 microg/ml and OPN220-235 (IC(50 = 1.48 microg/ml are potent inhibitors of HA growth, as is the nonphosphorylated version of OPN65-80 (IC(50 = 2.97 microg/ml; the nonphosphorylated version of OPN220-235 has no measurable inhibitory activity. These findings suggest that the adsorption of acidic proteins to Ca2+-rich crystal faces of biominerals is governed by electrostatics and is facilitated by conformational flexibility of the polypeptide chain.

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

    International Nuclear Information System (INIS)

    Abdolvand, Hamidreza; Majkut, Marta; Oddershede, Jette; Wright, Jonathan P.; Daymond, Mark R.

    2015-01-01

    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-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 for each grain from the 3DXRD experiment is within the stress variation zone of the grain modeled in the CPFE simulation. Also, the CPFE average stress calculation for each grain is in good agreement with the measured average stress values. It is shown that upon considering the stress variations within 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 for the shear acting on the twin plane and the transverse stress. This result is significant as it provides information needed to model such parent-twin interactions in crystal plasticity codes

  10. Strength of Drug–Polymer Interactions: Implications for Crystallization in Dispersions

    Energy Technology Data Exchange (ETDEWEB)

    Mistry, Pinal; Suryanarayanan, Raj

    2016-09-07

    We investigated the influence of the strength of drug–polymer interactions on the crystallization behavior of a model drug in amorphous solid dispersions (ASDs). Ketoconazole ASDs were prepared with each poly(acrylic acid), poly(2-hydroxyethyl methacrylate), and polyvinylpyrrolidone. Over a wide temperature range in the supercooled region, the α-relaxation time was obtained, which provided a measure of molecular mobility. Isothermal crystallization studies were performed in the same temperature interval using either a synchrotron (for low levels of crystallinity) or a laboratory X-ray (for crystallization kinetics) source. The stronger the drug–polymer interaction, the longer was the delay in crystallization onset time, indicating an increase in physical stability. Stronger drug–polymer interactions also translated to a decrease in the magnitude of the crystallization rate constant. In amorphous ketoconazole as well as in the dispersions, the coupling coefficient, a measure of the extent of coupling between relaxation and crystallization times was ~0.5. This value was unaffected by the strength of drug–polymer interactions. On the basis of these results, the crystallization times in ASDs were predicted at temperatures very close to Tg, using the coupling coefficient experimentally determined for amorphous ketoconazole. The predicted and experimental crystallization times were in good agreement, indicating the usefulness of the model.

  11. Interaction of light with impurities in lithium niobate crystals

    Energy Technology Data Exchange (ETDEWEB)

    Schwesyg, Judith Renate Marie-Luise

    2011-06-06

    Congruent lithium niobate (LiNbO{sub 3}) and 5-mol% MgO-doped LiNbO{sub 3} (MgO:LN) crystals are widely used as nonlinear-optical crystals in frequency-conversion devices due to their large nonlinear-optic coefficients. These devices usually require high optical pump powers, but absorption of photons by impurities limits their usability due to heat accumulation that leads to thermo-optic refractive index changes. These refractive index changes distort the beam shape and disturb the phase-matching condition. Furthermore pyroelectric fields can build up. In this thesis the residual optical absorption in congruent LiNbO{sub 3} (CLN) and MgO:LN crystals is studied. Absorption spectra of CLN and MgO:LN crystals between 400-2000 nm reveal a residual absorption up to 0.04 cm{sup -1}. This absorption is mainly caused by transition metal impurities. Between 2300-2800 nm unknown hydrogen absorption bands in CLN and MgO:LN are revealed on the order of 0.001 cm{sup -1}. High-temperature annealing is applied to the CLN and MgO:LN crystals, which decreases optical absorption by up to one order of magnitude. As an application, the operation of a 1550-nm pumped singly-resonant CW optical parametric oscillator, resonant around 2600 nm, using a low-loss, periodically-poled, annealed CLN crystal is demonstrated. Another issue that affects CLN is photorefractive damage (PRD), i.e. light-induced refractive index changes. In contrast, MgO:LN crystals do not suffer from PRD even at high optical intensities. However, it is shown in this thesis that PRD can occur within seconds in MgO:LN, using green laser light at light intensity levels as low as 100 mW/cm{sup 2}, if the crystal is heated by several degrees Celsius during or before illumination. Photorefractive damage does not occur in CLN crystals under the same conditions. We show that the pyroelectric effect together with an elevated photoconductivity compared to that of CLN causes this beam distortion and that this effect also

  12. Interaction of light with impurities in lithium niobate crystals

    International Nuclear Information System (INIS)

    Schwesyg, Judith Renate Marie-Luise

    2011-01-01

    Congruent lithium niobate (LiNbO 3 ) and 5-mol% MgO-doped LiNbO 3 (MgO:LN) crystals are widely used as nonlinear-optical crystals in frequency-conversion devices due to their large nonlinear-optic coefficients. These devices usually require high optical pump powers, but absorption of photons by impurities limits their usability due to heat accumulation that leads to thermo-optic refractive index changes. These refractive index changes distort the beam shape and disturb the phase-matching condition. Furthermore pyroelectric fields can build up. In this thesis the residual optical absorption in congruent LiNbO 3 (CLN) and MgO:LN crystals is studied. Absorption spectra of CLN and MgO:LN crystals between 400-2000 nm reveal a residual absorption up to 0.04 cm -1 . This absorption is mainly caused by transition metal impurities. Between 2300-2800 nm unknown hydrogen absorption bands in CLN and MgO:LN are revealed on the order of 0.001 cm -1 . High-temperature annealing is applied to the CLN and MgO:LN crystals, which decreases optical absorption by up to one order of magnitude. As an application, the operation of a 1550-nm pumped singly-resonant CW optical parametric oscillator, resonant around 2600 nm, using a low-loss, periodically-poled, annealed CLN crystal is demonstrated. Another issue that affects CLN is photorefractive damage (PRD), i.e. light-induced refractive index changes. In contrast, MgO:LN crystals do not suffer from PRD even at high optical intensities. However, it is shown in this thesis that PRD can occur within seconds in MgO:LN, using green laser light at light intensity levels as low as 100 mW/cm 2 , if the crystal is heated by several degrees Celsius during or before illumination. Photorefractive damage does not occur in CLN crystals under the same conditions. We show that the pyroelectric effect together with an elevated photoconductivity compared to that of CLN causes this beam distortion and that this effect also influences frequency conversion

  13. Mixed spin Ising model with four-spin interaction and random crystal field

    International Nuclear Information System (INIS)

    Benayad, N.; Ghliyem, M.

    2012-01-01

    The effects of fluctuations of the crystal field on the phase diagram of the mixed spin-1/2 and spin-1 Ising model with four-spin interactions are investigated within the finite cluster approximation based on a single-site cluster theory. The state equations are derived for the two-dimensional square lattice. It has been found that the system exhibits a variety of interesting features resulting from the fluctuation of the crystal field interactions. In particular, for low mean value D of the crystal field, the critical temperature is not very sensitive to fluctuations and all transitions are of second order for any value of the four-spin interactions. But for relatively high D, the transition temperature depends on the fluctuation of the crystal field, and the system undergoes tricritical behaviour for any strength of the four-spin interactions. We have also found that the model may exhibit reentrance for appropriate values of the system parameters.

  14. Carnobacterium species: Effect of metabolic activity and interaction with Brochothrix thermosphacta on sensory characteristics of modified atmosphere packed shrimp

    DEFF Research Database (Denmark)

    Laursen, Birgit Groth; Leisner, J.J.; Dalgaard, Paw

    2006-01-01

    of Carnobacterium divergens, Carnobacterium maltaromaticum, and Carnobacterium mobile. Metabolic activity was studied in cooked and peeled modified atmosphere packed (MAP) shrimp at 5 degrees C as carnobacteria has been anticipated to contribute to spoilage of shrimp products. C. divergens and C. maltaromaticum...... caused sensory spoilage of shrimps and generated ammonia, tyramine, and various alcohols, aldehydes, and ketones. The effects of Carnobacterium species on the growth and metabolism of Brochothrix thermosphacta were also evaluated, but metabiosis between the two groups of bacteria was not observed. C...

  15. Limits on Interactions between Weakly Interacting Massive Particles and Nucleons Obtained with CsI(Tl) Crystal Detectors

    International Nuclear Information System (INIS)

    Lee, H. S.; Bhang, H. C.; Choi, J. H.; Kim, D. W.; Kim, S. C.; Kim, S. K.; Kwak, J. W.; Lee, J.; Lee, J. H.; Lee, M. J.; Lee, S. J.; Myung, S. S.; Ryu, S.; Dao, H.; Li, J.; Li, X.; Li, Y. J.; Yue, Q.; Zhu, J. J.; Hahn, I. S.

    2007-01-01

    The Korea Invisible Mass Search (KIMS) experiment presents new limits on the weakly interacting massive particle (WIMP)-nucleon cross section using data from an exposure of 3409 kg·d taken with low-background CsI(Tl) crystals at the Yangyang Underground Laboratory. The most stringent limit on the spin-dependent interaction for a pure proton case is obtained. The DAMA signal region for both spin-independent and spin-dependent interactions for the WIMP masses greater than 20 GeV/c 2 is excluded by the single experiment with crystal scintillators

  16. An improved simulation routine for modelling coherent high-energy proton interactions with bent crystals

    CERN Document Server

    AUTHOR|(CDS)2210072; Mirarchi, Daniele; Redaelli, Stefano

    The planes in crystalline solids can constrain the directions that charged particles take as they pass through. Physicists can use this "channelling" property of crystals to steer particle beams. In a bent crystal, for example, channelled particles follow the bend and can change their direction. Experiments are being carried out to study in detail this phenomenon. The UA9 collaboration is using high energy protons and heavy ions beams from the SPS accelerator at CERN to verify the possibility of using bent crystals as primary collimators in high energy hadron colliders like the LHC. Simulations have been developed to model the coherent interaction with crystal planes. The goal of the thesis is indeed to analyze the data and develop an improved simulation routine to better describe the data’s subtleties, in particular the transition between the volume reflection and amorphous modes of beam interaction with the crystal.

  17. Static magnetic susceptibility, crystal field and exchange interactions in rare earth titanate pyrochlores.

    Science.gov (United States)

    Malkin, B Z; Lummen, T T A; van Loosdrecht, P H M; Dhalenne, G; Zakirov, A R

    2010-07-14

    The experimental temperature dependence (T = 2-300 K) of single crystal bulk and site susceptibilities of rare earth titanate pyrochlores R(2)Ti(2)O(7) (R = Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb) is analyzed in the framework of crystal field theory and a mean field approximation. Analytical expressions for the site and bulk susceptibilities of the pyrochlore lattice are derived taking into account long range dipole-dipole interactions and anisotropic exchange interactions between the nearest neighbor rare earth ions. The sets of crystal field parameters and anisotropic exchange coupling constants have been determined and their variations along the lanthanide series are discussed.

  18. Direction-specific interactions control crystal growth by oriented attachment

    DEFF Research Database (Denmark)

    Li, Dongsheng; Nielsen, Michael H; Lee, Jonathan R.I.

    2012-01-01

    The oriented attachment of molecular clusters and nanoparticles in solution is now recognized as an important mechanism of crystal growth in many materials, yet the alignment process and attachment mechanism have not been established. We performed high-resolution transmission electron microscopy ...

  19. On the law of interaction between charged defects in ionic crystals

    International Nuclear Information System (INIS)

    Varaksin, A.N.; Kolmogorov, Yu.N.

    1990-01-01

    Values of E int PC (R 12 ) interaction energy between dominant defects in NaCl- and CaF 2 -type crystals are calculated using Mott-Littleton method in harmonic approximation. It is shown, that interaction between cationic and anionic vacancies in NaCl type crystals is described using Coulomb law for charge interaction in dielectric up till R 12 smallest distances between vacancies. Good conformity of E int PC R 12 values with calculation made using Coulomb formula should be expected for Frenkel anionic pair in CaF 2 type crystals. Deviations from Coulomb law are possible for other defects at R 12 small distances; deviation degree depends on lattice type, defect type and on relative polarizability of crystal cationic and anionic sublattices. Calculations of E int PC (R 12 ) values using Mott-Littleton method are compared with calculations conducted by MOLSTAT program using molecular static method

  20. Engineering and Characterizing Light-Matter Interactions in Photonic Crystals

    Science.gov (United States)

    2010-01-01

    SU8 monomer has, on average, eight epoxy groups, that under go a ring-opening polymerization in the presence of an acid catalyst. SU8 falls into...copper oxide [49] into colloidal and SU8 polymer photonic crystal templates, respectively. 1.5.2 Gas-Phase Infilling Gas-phase deposition typically...resist using direct laser writing. 78 Figure 2. Scanning electron micrograph of an over- polymerized woodpile structure fabricated in SU8 photo-resist

  1. Permanent Electric Dipole-Dipole Interactions in Lyotropic Polypeptide Liquid Crystals

    OpenAIRE

    MORI, Norio; Norio, MORI; Research Associate, Department of Industrial Chemistry

    1981-01-01

    The interaction energy between two adjacent α-helical molecules was calculated taking into account for permanent electric dipoles locating orl the helical core of a polymer mainchain in order to explain the cholesteric structure of lyotropic polypeptide liquid crystals. It was concluded that the dipole-dipole interactions were responsible for the formation of the cholesteric structure.

  2. Interaction energy of interface dislocation loops in piezoelectric bi-crystals

    Directory of Open Access Journals (Sweden)

    Jianghong Yuan

    2017-03-01

    Full Text Available Interface dislocations may dramatically change the electric properties, such as polarization, of the piezoelectric crystals. In this paper, we study the linear interactions of two interface dislocation loops with arbitrary shape in generally anisotropic piezoelectric bi-crystals. A simple formula for calculating the interaction energy of the interface dislocation loops is derived and given by a double line integral along two closed dislocation curves. Particularly, interactions between two straight segments of the interface dislocations are solved analytically, which can be applied to approximate any curved loop so that an analytical solution can be also achieved. Numerical results show the influence of the bi-crystal interface as well as the material orientation on the interaction of interface dislocation loops.

  3. Crystallization processes derived from the interaction of urine and dolostone

    Science.gov (United States)

    Cámara, Beatriz; Alvarez de Buergo, Monica; Fort, Rafael

    2015-04-01

    (these 3 sections, a) b) c) represent the first one centimeter of the specimen from the bottom); d) and the fourth and top section, which shows no influence by the effect of urine capillary absorption. The obtained results showed, from bottom to top, the following crystallized salts: a) abundant prismatic crystals enriched in P and Ca (calcium phosphate); b) amorphous round-shaped potassium sulfate crystals and cubic sodium chloride crystals embedded in an organic matrix; d) cubic sodium chloride crystals are dominant. In the unaffected area, no other crystals were detected different from the carbonate minerals forming the rock. These results are in accordance to which has already been published by the authors in granitic materials (Cámara et al 2014). Acknowledgements: to Geomateriales 2 programme (S2013/MIT-2914) funded by the Community of Madrid. Cámara B., Alvarez de Buergo, M.; Fort, R.; Ascaso, C. de los Rios, A.; Gomez-Heras, M. 2014. Another source of soluble salts in urban environments due to recent social behaviour pattern in historical centres. In: Science, Technology and Cultural Heritage (edited by M.A. Rogerio-Candelera), 89-94. CRC Press-Balkema, Taylor and Francis. ISBN 9781138027442 - CAT# K25502

  4. An improved simulation routine for modelling coherent high-energy proton interactions with bent crystals

    CERN Document Server

    Forcher, Francesco; Redaelli, Stefano; Zanetti, Marco; CERN. Geneva. ATS Department

    2018-01-01

    The planes in crystalline solids can constrain the directions that charged particles take as they pass through. Physicists can use this "channelling" property of crystals to steer particle beams. In a bent crystal, for example, channelled particles follow the bend and can change their direction. Several studies are on-going at CERN to verify the possibility of using bent crystals as primary collimators in high energy hadron colliders like the LHC. Simulations have been developed to model the coherent interaction with crystalline planes. The goal of this note is to analyze the data collected on extracted beam from the SPS and develop an improved model to simulate the data’s subtleties, in particular the transition between the volume reflection and amorphous interactions of the beam with crystals.

  5. On the perfect hexagonal packing of rods

    International Nuclear Information System (INIS)

    Starostin, E L

    2006-01-01

    In most cases the hexagonal packing of fibrous structures or rods extremizes the energy of interaction between strands. If the strands are not straight, then it is still possible to form a perfect hexatic bundle. Conditions under which the perfect hexagonal packing of curved tubular structures may exist are formulated. Particular attention is given to closed or cycled arrangements of the rods like in the DNA toroids and spools. The closure or return constraints of the bundle result in an allowable group of automorphisms of the cross-sectional hexagonal lattice. The structure of this group is explored. Examples of open helical-like and closed toroidal-like bundles are presented. An expression for the elastic energy of a perfectly packed bundle of thin elastic rods is derived. The energy accounts for both the bending and torsional stiffnesses of the rods. It is shown that equilibria of the bundle correspond to solutions of a variational problem formulated for the curve representing the axis of the bundle. The functional involves a function of the squared curvature under the constraints on the total torsion and the length. The Euler-Lagrange equations are obtained in terms of curvature and torsion and due to the existence of the first integrals the problem is reduced to the quadrature. The three-dimensional shape of the bundle may be readily reconstructed by integration of the Ilyukhin-type equations in special cylindrical coordinates. The results are of universal nature and are applicable to various fibrous structures, in particular, to intramolecular liquid crystals formed by DNA condensed in toroids or packed inside the viral capsids

  6. Interaction of Tenebrio Molitor Antifreeze Protein with Ice Crystal: Insights from Molecular Dynamics Simulations.

    Science.gov (United States)

    Ramya, L; Ramakrishnan, Vigneshwar

    2016-07-01

    Antifreeze proteins (AFP) observed in cold-adapting organisms bind to ice crystals and prevent further ice growth. However, the molecular mechanism of AFP-ice binding and AFP-inhibited ice growth remains unclear. Here we report the interaction of the insect antifreeze protein (Tenebrio molitor, TmAFP) with ice crystal by molecular dynamics simulation studies. Two sets of simulations were carried out at 263 K by placing the protein near the primary prism plane (PP) and basal plane (BL) of the ice crystal. To delineate the effect of temperatures, both the PP and BL simulations were carried out at 253 K as well. The analyses revealed that the protein interacts strongly with the ice crystal in BL simulation than in PP simulation both at 263 K and 253 K. Further, it was observed that the interactions are primarily mediated through the interface waters. We also observed that as the temperature decreases, the interaction between the protein and the ice increases which can be attributed to the decreased flexibility and the increased structuring of the protein at low temperature. In essence, our study has shed light on the interaction mechanism between the TmAFP antifreeze protein and the ice crystal. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. The diluted tri-dimensional spin-one Ising model with crystal field interactions

    International Nuclear Information System (INIS)

    Saber, M.

    1988-09-01

    3D spin-one Ising models with nearest-neighbour ferromagnetic interactions with crystal-field exhibit tricritical behaviour. A new method that applies to a wide class of random systems is used to study the influence of site and bond dilution on this behaviour. We have calculated temperature-crystal-field-concentration phase diagrams and determined, in particular, the influence of dilution on the zero temperature tricritical temperature. (author). 10 refs, 8 figs

  8. Results on the Coherent Interaction of High Energy Electrons and Photons in Oriented Single Crystals

    CERN Document Server

    Apyan, A.; Badelek, B.; Ballestrero, S.; Biino, C.; Birol, I.; Cenci, P.; Connell, S.H.; Eichblatt, S.; Fonseca, T.; Freund, A.; Gorini, B.; Groess, R.; Ispirian, K.; Ketel, T.J.; Kononets, Yu.V.; Lopez, A.; Mangiarotti, A.; van Rens, B.; Sellschop, J.P.F.; Shieh, M.; Sona, P.; Strakhovenko, V.; Uggerhoj, E.; Uggerhj, Ulrik Ingerslev; Unel, G.; Velasco, M.; Vilakazi, Z.Z.; Wessely, O.; Kononets, Yu.V.

    2005-01-01

    The CERN-NA-59 experiment examined a wide range of electromagnetic processes for multi-GeV electrons and photons interacting with oriented single crystals. The various types of crystals and their orientations were used for producing photon beams and for converting and measuring their polarisation. The radiation emitted by 178 GeV unpolarised electrons incident on a 1.5 cm thick Si crystal oriented in the Coherent Bremsstrahlung (CB) and the String-of-Strings (SOS) modes was used to obtain multi-GeV linearly polarised photon beams. A new crystal polarimetry technique was established for measuring the linear polarisation of the photon beam. The polarimeter is based on the dependence of the Coherent Pair Production (CPP) cross section in oriented single crystals on the direction of the photon polarisation with respect to the crystal plane. Both a 1 mm thick single crystal of Germanium and a 4 mm thick multi-tile set of synthetic Diamond crystals were used as analyzers of the linear polarisation. A birefringence ...

  9. 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.

  10. Shock wave compression of hexagonal-close-packed metal single crystals: Time-dependent, anisotropic elastic-plastic response of beryllium

    International Nuclear Information System (INIS)

    Winey, J. M.; Gupta, Y. M.

    2014-01-01

    Understanding and modeling the response of hcp metals to high stress impulsive loading is challenging because the lower crystal symmetry, compared to cubic metals, results in a significantly more complex material response. To gain insight into the inelastic deformation of hcp metals subjected to high dynamic stresses, shock wave compression of single crystals provides a useful approach because different inelastic deformation mechanisms can be examined selectively by shock compression along different crystal orientations. As a representative example, we report, here, on wave propagation simulations for beryllium (Be) single crystals shocked along the c-axis, a-axis, and several low-symmetry directions to peak stresses reaching 7 GPa. The simulations utilized a time-dependent, anisotropic material model that incorporated dislocation dynamics, deformation twinning, and shear cracking based descriptions of inelastic deformation. The simulation results showed good overall agreement with measured wave profiles for all the different crystal orientations examined [Pope and Johnson, J. Appl. Phys. 46, 720 (1975)], including features arising from wave mode coupling due to the highly anisotropic inelastic response of Be. This good agreement demonstrates that the measured profiles can be understood in terms of dislocation slip along basal, prismatic, and pyramidal planes, together with deformation twinning along (101 ¯ 2) planes. Our results show that the response of shocked Be single crystals involves the simultaneous operation of multiple, distinct inelastic deformation mechanisms for all orientations except the c-axis. For shocked c-axis Be, the measured wave profiles do not provide good discrimination between pyramidal slip and other inelastic deformation mechanisms, such as shear cracking. The findings presented here provide insight into the complex inelastic deformation response of shocked Be single crystals and are expected to be useful for other hcp crystals. More

  11. Separation of Rashba and Dresselhaus spin-orbit interactions using crystal direction dependent transport measurements

    International Nuclear Information System (INIS)

    Ho Park, Youn; Kim, Hyung-jun; Chang, Joonyeon; Hee Han, Suk; Eom, Jonghwa; Choi, Heon-Jin; Cheol Koo, Hyun

    2013-01-01

    The Rashba spin-orbit interaction effective field is always in the plane of the two-dimensional electron gas and perpendicular to the carrier wavevector but the direction of the Dresselhaus field depends on the crystal orientation. These two spin-orbit interaction parameters can be determined separately by measuring and analyzing the Shubnikov-de Haas oscillations for various crystal directions. In the InAs quantum well system investigated, the Dresselhaus term is just 5% of the Rashba term. The gate dependence of the oscillation patterns clearly shows that only the Rashba term is modulated by an external electric field

  12. Roles of electrostatics and conformation in protein-crystal interactions

    NARCIS (Netherlands)

    Azzopardi, P.V.; O'Young, J.; Lajoie, G.; Karttunen, M.E.J.; Goldberg, H.A.; Hunter, G.K.

    2010-01-01

    In vitro studies have shown that the phosphoprotein osteopontin (OPN) inhibits the nucleation and growth of hydroxyapatite (HA) and other biominerals. In vivo, OPN is believed to prevent the calcification of soft tissues. However, the nature of the interaction between OPN and HA is not understood.

  13. Interstitial impurity interactions and dislocation microdynamics in Mo crystals

    International Nuclear Information System (INIS)

    Kwok, D.N.

    1975-05-01

    The effects of interstitial impurities on the mechanical properties of molybdenum are explored by comparing results obtained for crystals of various interstitial contents controlled by ultra-high vacuum outgassing. Results show a modulus reduction for as-grown samples and for outgassed specimens at low applied stresses. As a function of plastic microstrain, the values of modulus defect for both as-grown and outgassed specimens saturate at the same value. Interstitial impurities act as pinning agents to dislocation bowing, but when all the easy dislocation loops have broken away from local interstitial pins, the modulus defect reaches a constant saturation value. Etch pitting techniques were used to correlate microstrain observations with dislocation generation and motion. It has been found that edge dislocation generation and movement are active in the microstrain region while screw dislocations are relatively inactive until the macrostrain region is reached. Dislocation velocities range from 10 -6 to 10 -3 cm/s and the average distance between interstitial impurity pinning points is found to be approximately 8 x 10 -4 cm. (U.S.)

  14. Interactions between tenocytes and monosodium urate monohydrate crystals: implications for tendon involvement in gout.

    Science.gov (United States)

    Chhana, Ashika; Callon, Karen E; Dray, Michael; Pool, Bregina; Naot, Dorit; Gamble, Greg D; Coleman, Brendan; McCarthy, Geraldine; McQueen, Fiona M; Cornish, Jillian; Dalbeth, Nicola

    2014-09-01

    Advanced imaging studies have demonstrated that urate deposition in periarticular structures, such as tendons, is common in gout. The aim of this study was to investigate the effects of monosodium urate monohydrate (MSU) crystals on tenocyte viability and function. The histological appearance of tendons in joints affected by advanced gout was examined using light microscopy. In vitro, colorimetric assays and flow cytometry were used to assess cell viability in primary rat and primary human tenocytes cultured with MSU crystals. Real-time PCR was used to determine changes in the relative mRNA expression levels of tendon-related genes, and Sirius red staining was used to measure changes in collagen deposition in primary rat tenocytes. In joint samples from patients with gout, MSU crystals were identified within the tendon, adjacent to and invading into tendon, and at the enthesis. MSU crystals reduced tenocyte viability in a dose-dependent manner. MSU crystals decreased the mRNA expression of tendon collagens, matrix proteins and degradative enzymes and reduced collagen protein deposition by tenocytes. These data indicate that MSU crystals directly interact with tenocytes to reduce cell viability and function. These interactions may contribute to tendon damage in people with advanced gout. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

  15. Time Crystal Platform: From Quasicrystal Structures in Time to Systems with Exotic Interactions

    Science.gov (United States)

    Giergiel, Krzysztof; Miroszewski, Artur; Sacha, Krzysztof

    2018-04-01

    Time crystals are quantum many-body systems that, due to interactions between particles, are able to spontaneously self-organize their motion in a periodic way in time by analogy with the formation of crystalline structures in space in condensed matter physics. In solid state physics properties of space crystals are often investigated with the help of external potentials that are spatially periodic and reflect various crystalline structures. A similar approach can be applied for time crystals, as periodically driven systems constitute counterparts of spatially periodic systems, but in the time domain. Here we show that condensed matter problems ranging from single particles in potentials of quasicrystal structure to many-body systems with exotic long-range interactions can be realized in the time domain with an appropriate periodic driving. Moreover, it is possible to create molecules where atoms are bound together due to destructive interference if the atomic scattering length is modulated in time.

  16. Coulomb-like elastic interaction induced by symmetry breaking in nematic liquid crystal colloids.

    Science.gov (United States)

    Lee, Beom-Kyu; Kim, Sung-Jo; Kim, Jong-Hyun; Lev, Bohdan

    2017-11-21

    It is generally thought that colloidal particles in a nematic liquid crystal do not generate the first multipole term called deformation elastic charge as it violates the mechanical equilibrium. Here, we demonstrate theoretically and experimentally that this is not the case, and deformation elastic charges, as well as dipoles and quadrupoles, can be induced through anisotropic boundary conditions. We report the first direct observation of Coulomb-like elastic interactions between colloidal particles in a nematic liquid crystal. The behaviour of two spherical colloidal particles with asymmetric anchoring conditions induced by asymmetric alignment is investigated experimentally; the interaction of two particles located at the boundary of twist and parallel aligned regions is observed. We demonstrate that such particles produce deformation elastic charges and interact by Coulomb-like interactions.

  17. A model for the interaction between F centers and H atoms in ionic crystals

    International Nuclear Information System (INIS)

    Dumke, V.R.; Souza, M. de

    1975-01-01

    The interaction between an F center and neutral hydrogen atoms, the most simple paramagnetic defects in ionic crystals, is described in terms of a perturbation theory of two square potential wells. The good agreement with experimental data indicates that lattice distortion due to the presence of the hydrogen atoms is negligible [pt

  18. Structure determination of the functional domain interaction of a chimeric nonribosomal peptide synthetase from a challenging crystal with noncrystallographic translational symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Sundlov, Jesse A.; Gulick, Andrew M., E-mail: gulick@hwi.buffalo.edu [University at Buffalo, 700 Ellicott Street, Buffalo, NY 14203 (United States)

    2013-08-01

    The structure of the functional interaction of NRPS adenylation and carrier protein domains, trapped with a mechanism-based inhibitor, is described. Crystals exhibit translational non-crystallographic symmetry, which challenged structure determination and refinement. The nonribosomal peptide synthetases (NRPSs) are a family of modular proteins that contain multiple catalytic domains joined in a single protein. Together, these domains work to produce chemically diverse peptides, including compounds with antibiotic activity or that play a role in iron acquisition. Understanding the structural mechanisms that govern the domain interactions has been a long-standing goal. During NRPS synthesis, amino-acid substrates are loaded onto integrated carrier protein domains through the activity of NRPS adenylation domains. The structures of two adenylation domain–carrier protein domain complexes have recently been determined in an effort that required the use of a mechanism-based inhibitor to trap the domain interaction. Here, the continued analysis of these proteins is presented, including a higher resolution structure of an engineered di-domain protein containing the EntE adenylation domain fused with the carrier protein domain of its partner EntB. The protein crystallized in a novel space group in which molecular replacement and refinement were challenged by noncrystallographic pseudo-translational symmetry. The structure determination and how the molecular packing impacted the diffraction intensities are reported. Importantly, the structure illustrates that in this new crystal form the functional interface between the adenylation domain and the carrier protein domain remains the same as that observed previously. At a resolution that allows inclusion of water molecules, additional interactions are observed between the two protein domains and between the protein and its ligands. In particular, a highly solvated region that surrounds the carrier protein cofactor is described.

  19. Structure determination of the functional domain interaction of a chimeric nonribosomal peptide synthetase from a challenging crystal with noncrystallographic translational symmetry

    International Nuclear Information System (INIS)

    Sundlov, Jesse A.; Gulick, Andrew M.

    2013-01-01

    The structure of the functional interaction of NRPS adenylation and carrier protein domains, trapped with a mechanism-based inhibitor, is described. Crystals exhibit translational non-crystallographic symmetry, which challenged structure determination and refinement. The nonribosomal peptide synthetases (NRPSs) are a family of modular proteins that contain multiple catalytic domains joined in a single protein. Together, these domains work to produce chemically diverse peptides, including compounds with antibiotic activity or that play a role in iron acquisition. Understanding the structural mechanisms that govern the domain interactions has been a long-standing goal. During NRPS synthesis, amino-acid substrates are loaded onto integrated carrier protein domains through the activity of NRPS adenylation domains. The structures of two adenylation domain–carrier protein domain complexes have recently been determined in an effort that required the use of a mechanism-based inhibitor to trap the domain interaction. Here, the continued analysis of these proteins is presented, including a higher resolution structure of an engineered di-domain protein containing the EntE adenylation domain fused with the carrier protein domain of its partner EntB. The protein crystallized in a novel space group in which molecular replacement and refinement were challenged by noncrystallographic pseudo-translational symmetry. The structure determination and how the molecular packing impacted the diffraction intensities are reported. Importantly, the structure illustrates that in this new crystal form the functional interface between the adenylation domain and the carrier protein domain remains the same as that observed previously. At a resolution that allows inclusion of water molecules, additional interactions are observed between the two protein domains and between the protein and its ligands. In particular, a highly solvated region that surrounds the carrier protein cofactor is described

  20. Dependence of magnetization on crystal fields and exchange interactions in magnetite

    Energy Technology Data Exchange (ETDEWEB)

    Ouaissa, Mohamed, E-mail: m.ouaissa@yahoo.fr [Laboratoire de Génie Physique et Environnement, Faculté des Sciences, Université Ibn Tofail, Campus Universitaire BP 133, Kénitra 14000 (Morocco); Benyoussef, Abdelilah [Laboratory of Magnetism and Physics of High Energy, Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Abo, Gavin S. [Department of Electrical and Computer Engineering and MINT Center, The University of Alabama, Tuscaloosa, AL 35487 (United States); Ouaissa, Samia; Hafid, Mustapha [Laboratoire de Génie Physique et Environnement, Faculté des Sciences, Université Ibn Tofail, Campus Universitaire BP 133, Kénitra 14000 (Morocco); Belaiche, Mohammed [Laboratoire de Magnétisme, Matériaux Magnétiques, Microonde et Céramique, Ecole Normale Supérieure, Université Mohammed V-Agdal, B.P. 9235, Océan, Rabat (Morocco)

    2015-11-15

    In this work, we study the magnetization of magnetite (Fe{sub 3}O{sub 4}) with different exchange interactions and crystal fields using variational method based on the Bogoliubov inequality for the Gibbs free energy within the mean field theory. The magnetic behavior was investigated in the absence and presence of crystal fields. The investigations also revealed that the transition temperature depends on the crystal fields of the octahedral and tetrahedral sites. Magnetite exhibits ferrimagnetic phase with second order transition to paramagnetic phase at 850 K. This result is confirmed using the mean field theory within the Heisenberg model. Important factors that can affect the magnetic behavior of the system are exchange interactions and crystal field. Indeed, a new magnetic behavior was observed depending on these parameters. A first order phase transition from ferrimagnetic to ferromagnetic was found at low temperature, and a second order transition from ferromagnetic to paramagnetic was observed at high temperature. - Highlights: • Magnetization of magnetite versus temperature was studied by mean field theory. • The critical temperature of magnetite (Fe{sub 3}O{sub 4}) was approximately obtained. • Effect of sublattice crystal fields on the magnetization of Fe{sub 3}O{sub 4} was investigated.

  1. crystal

    Science.gov (United States)

    Yu, Yi; Huang, Yisheng; Zhang, Lizhen; Lin, Zhoubin; Sun, Shijia; Wang, Guofu

    2014-07-01

    A Nd3+:Na2La4(WO4)7 crystal with dimensions of ϕ 17 × 30 mm3 was grown by the Czochralski method. The thermal expansion coefficients of Nd3+:Na2La4(WO4)7 crystal are 1.32 × 10-5 K-1 along c-axis and 1.23 × 10-5 K-1 along a-axis, respectively. The spectroscopic characteristics of Nd3+:Na2La4(WO4)7 crystal were investigated. The Judd-Ofelt theory was applied to calculate the spectral parameters. The absorption cross sections at 805 nm are 2.17 × 10-20 cm2 with a full width at half maximum (FWHM) of 15 nm for π-polarization, and 2.29 × 10-20 cm2 with a FWHM of 14 nm for σ-polarization. The emission cross sections are 3.19 × 10-20 cm2 for σ-polarization and 2.67 × 10-20 cm2 for π-polarization at 1,064 nm. The fluorescence quantum efficiency is 67 %. The quasi-cw laser of Nd3+:Na2La4(WO4)7 crystal was performed. The maximum output power is 80 mW. The slope efficiency is 7.12 %. The results suggest Nd3+:Na2La4(WO4)7 crystal as a promising laser crystal fit for laser diode pumping.

  2. Phosphorescence Control Mediated by Molecular Rotation and Aurophilic Interactions in Amphidynamic Crystals of 1,4-Bis[tri-(p-fluorophenyl)phosphane-gold(I)-ethynyl]benzene.

    Science.gov (United States)

    Jin, Mingoo; Chung, Tim S; Seki, Tomohiro; Ito, Hajime; Garcia-Garibay, Miguel A

    2017-12-13

    Here we present a structural design aimed at the control of phosphorescence emission as the result of changes in molecular rotation in a crystalline material. The proposed strategy includes the use of aurophilic interactions, both as a crystal engineering tool and as a sensitive emission probe, and the use of a dumbbell-shaped architecture intended to create a low packing density region that permits the rotation of a central phenylene. Molecular rotor 1, with a central 1,4-diethynylphenylene rotator linked to two gold(I) triphenylphosphane complexes, was prepared and its structure confirmed by single-crystal X-ray diffraction, which revealed chains mediated by dimeric aurophilic interactions. We showed that green-emitting crystals exhibit reversible luminescent color changes between 298 and 193 K, which correlate with changes in rotational motion determined by variable-temperature solid-state 2 H NMR spin-echo experiments. Fast two-fold rotation with a frequency of ca. 4.00 MHz (τ = 0.25 μs) at 298 K becomes essentially static below 193 K as emission steadily changes from green to yellow in this temperature interval. A correlation between phosphorescence lifetimes and rotational frequencies is interpreted in terms of conformational changes arising from rotation of the central phenylene, which causes a change in electronic communication between the gold-linked rotors, as suggested by DFT studies. These results and control experiments with analogue 2, possessing a hindered tetramethylphenylene that is unable to rotate in the crystal, suggest that the molecular rotation can be a useful tool for controlling luminescence in the crystalline state.

  3. Random close packing in protein cores

    OpenAIRE

    Gaines, Jennifer C.; Smith, W. Wendell; Regan, Lynne; O'Hern, Corey S.

    2015-01-01

    Shortly after the determination of the first protein x-ray crystal structures, researchers analyzed their cores and reported packing fractions $\\phi \\approx 0.75$, a value that is similar to close packing equal-sized spheres. A limitation of these analyses was the use of `extended atom' models, rather than the more physically accurate `explicit hydrogen' model. The validity of using the explicit hydrogen model is proved by its ability to predict the side chain dihedral angle distributions obs...

  4. High-energy e- /e+ spectrometer via coherent interaction in a bent crystal

    Science.gov (United States)

    Bagli, Enrico; Guidi, Vincenzo; Howard, Alexander

    2018-01-01

    We propose a novel spectrometer based on the crystal channeling effect capable of discriminating between positive and negative particles well beyond the TeV energy scale. The atomic order of a crystalline structure generates an electrostatic field built up by all the atoms in the crystals, which confines charged particle trajectories between neighbouring atomic planes. Through such an interaction in a tiny curved crystal, the same dynamical action on the highest energy particles as that of a huge superconducting magnet is achieved. Depending on the charge sign, points of equilibrium of the oscillatory motion under channeling lie between or on atomic planes for positive and negative particles, respectively, forcing positive particles to stably oscillate far from the planes, while negative ones repeatedly cross them. The different interaction rate with atomic planes causes a tremendous discrepancy between the deflection efficiency of positive and negative particles under channeling. We suggest the use of interactions between charged particles and oriented bent crystals as a novel non-cryogenic passive charge spectrometer to aid the search for dark matter in the Universe in satellite-borne experiment. The limited angular acceptance makes this technique particularly suited for directional local sources of energetic charged particles.

  5. Crystal structures and intermolecular interactions of two novel antioxidant triazolyl-benzimidazole compounds

    International Nuclear Information System (INIS)

    Karayel, A.; Özbey, S.; Ayhan-Kılcıgil, G.; Kuş, C.

    2015-01-01

    The crystal structures of 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(3-fluorophenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G6C) and 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(2-methylphenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G4C) have been determined by single-crystal X-ray diffraction. Benzimidazole ring systems in both molecules are planar. The triazole part is almost perpendicular to the phenyl and the benzimidazole parts of the molecules in order to avoid steric interactions between the rings. The crystal structures are stabilized by intermolecular hydrogen bonds between the amino group of the triazole and the nitrogen atom of benzimidazole of a neighboring molecule

  6. Combined ion beam and hyperfine interaction studies of LiNbO3 single crystals

    International Nuclear Information System (INIS)

    Marques, J.G.; Kling, A.; Soares, J.C.; Rebouta, L.

    1999-01-01

    A review of recent studies of LiNbO 3 crystals doped with Hf and Mg,Hf combining high precision RBS/channelling, PIXE/channelling and hyperfine interaction techniques is presented. The lattice location of Hf was found to depend strongly on the dopant concentration, crystal stoichiometry and Mg co-doping level. At low concentrations Hf occupies Li sites in congruent crystals, while it occupies both Li and Nb sites for higher doping levels or in near-stoichiometric crystals. Co-doping with Mg also forces a split location of Hf in Li and Nb sites and when the MgO amount exceeds 4.5 mol% Hf occupies only Nb sites. Neutron irradiation of these crystals displaces Hf from its initial lattice site and leads to a strong decrease of the Nb site fraction. The results are discussed in the framework of the Li and Nb vacancy models currently proposed in the literature for the defect structure of LiNbO 3 . (author)

  7. Atom–atom interactions around the band edge of a photonic crystal waveguide

    Science.gov (United States)

    Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.

    2016-01-01

    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)∝e±ikxx outside the bandgap to localized fields E(x)∝e−κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom–atom interactions to a regime where dispersive atom–atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1 line of atomic cesium for N¯=3.0±0.5 atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom–atom interactions with low dissipation into the guided mode. PMID:27582467

  8. Atom-atom interactions around the band edge of a photonic crystal waveguide.

    Science.gov (United States)

    Hood, Jonathan D; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E; Kimble, H J

    2016-09-20

    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields [Formula: see text] outside the bandgap to localized fields [Formula: see text] within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the [Formula: see text] line of atomic cesium for [Formula: see text] atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode.

  9. Network Formation via Anion Coordination: Crystal Structures Based on the Interplay of Non-Covalent Interactions

    Directory of Open Access Journals (Sweden)

    Matteo Savastano

    2018-03-01

    Full Text Available We describe the synthesis and the structural characterization of new H2L(CF3CO22 (1 and H2L(Ph2PO42 (2 compounds containing the diprotonated form (H2L2+ of the tetrazine-based molecule 3,6-di(pyridin-4-yl-1,2,4,5-tetrazine. X-ray diffraction (XRD analysis of single crystals of these compounds showed that H2L2+ displays similar binding properties toward both anions when salt bridge interactions are taken into account. Nevertheless, the different shapes, sizes and functionalities of trifluoroacetate and diphenyl phosphate anions define quite different organization patterns leading to the peculiar crystal lattices of 1 and 2. These three-dimensional (3D architectures are self-assembled by a variety of non-covalent forces, among which prominent roles are played by fluorine–π (in 1 and anion–π (in 2 interactions.

  10. Hydrogen-Bonding Interactions in Luminescent Quinoline-Triazoles with Dominant 1D Crystals

    Directory of Open Access Journals (Sweden)

    Shi-Qiang Bai

    2017-09-01

    Full Text Available Quinoline-triazoles 2-((4-(diethoxymethyl-1H-1,2,3-triazol-1-ylmethylquinoline (1, 2-((4-(m-tolyl-1H-1,2,3-triazol-1-ylmethylquinoline (2 and 2-((4-(p-tolyl-1H-1,2,3-triazol-1-ylmethylquinoline (3 have been prepared with CuAAC click reactions and used as a model series to probe the relationship between lattice H-bonding interaction and crystal direction of growth. Crystals of 1–3 are 1D tape and prism shapes that correlate with their intermolecular and solvent 1D lattice H-bonding interactions. All compounds were thermally stable up to about 200 C and blue-green emissive in solution.

  11. Interaction between crystal lattice and mobile ions in copper selenides studied by EXAFS spectroscopy

    International Nuclear Information System (INIS)

    Asylgushina, G.N.; Bikkulova, N.N.; Titova, S.G.; Kochubey, D.I.

    2005-01-01

    Interaction between crystal lattice and mobile Cu ions has been studied in Cu 2- x Se in superionic and in normal state using EXAFS-spectroscopy. It has been found that the transition from normal to superionic state and change of mobile Cu ion concentration practically do not have an influence on local state of Cu atoms, but change of both these parameters is accompanied by a change of Se-sublattice state

  12. Interaction of high cycle fatigue with high temperature creep in superalloy single crystals

    Czech Academy of Sciences Publication Activity Database

    Lukáš, Petr; Kunz, Ludvík; Svoboda, Milan

    2002-01-01

    Roč. 93, č. 7 (2002), s. 661-665 ISSN 0044-3093 R&D Projects: GA AV ČR IAA2041002; GA AV ČR KSK1010104 Institutional research plan: CEZ:AV0Z2041904 Keywords : Single crystals * Creep/fatigue interaction * Persistent slip bands Subject RIV: JL - Materials Fatigue, Friction Mechanics Impact factor: 0.636, year: 2002

  13. 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

    for each grain from the 3DXRD experiment is within the stress variation zone of the grain modeled in the CPFE simulation. Also, the CPFE average stress calculation for each grain is in good agreement with the measured average stress values. It is shown that upon considering the stress variations within......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......-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...

  14. Structural Variation and Uniformity among Tetraloop-Receptor Interactions and Other Loop-Helix Interactions in RNA Crystal Structures

    Science.gov (United States)

    Wu, Li; Chai, Dinggeng; Fraser, Marie E.; Zimmerly, Steven

    2012-01-01

    Tetraloop-receptor interactions are prevalent structural units in RNAs, and include the GAAA/11-nt and GNRA-minor groove interactions. In this study, we have compiled a set of 78 nonredundant loop-helix interactions from X-ray crystal structures, and examined them for the extent of their sequence and structural variation. Of the 78 interactions in the set, only four were classical GAAA/11-nt motifs, while over half (48) were GNRA-minor groove interactions. The GNRA-minor groove interactions were not a homogeneous set, but were divided into five subclasses. The most predominant subclass is characterized by two triple base pair interactions in the minor groove, flanked by two ribose zipper contacts. This geometry may be considered the “standard” GNRA-minor groove interaction, while the other four subclasses are alternative ways to form interfaces between a minor groove and tetraloop. The remaining 26 structures in the set of 78 have loops interacting with mostly idiosyncratic receptors. Among the entire set, a number of sequence-structure correlations can be identified, which may be used as initial hypotheses in predicting three-dimensional structures from primary sequences. Conversely, other sequence patterns are not predictive; for example, GAAA loop sequences and GG/CC receptors bind to each other with three distinct geometries. Finally, we observe an example of structural evolution in group II introns, in which loop-receptor motifs are substituted for each other while maintaining the larger three-dimensional geometry. Overall, the study gives a more complete view of RNA loop-helix interactions that exist in nature. PMID:23152878

  15. Correlation between crystallization behaviour and interfacial interactions in plasticized PLA/POSS nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Kodal, Mehmet, E-mail: mehmet.kodal@kocaeli.edu.tr; Şirin, Hümeyra; Özkoç, Güralp, E-mail: guralp.ozkoc@kocaeli.edu.tr [Department of Chemical Engineering, Kocaeli University, 41380, Kocaeli Turkey (Turkey)

    2016-03-09

    In this study, the correlation between crystallization behavior and surface chemistry of polyhedral oligomeric silsesquioxanes (POSS) for plasticized poly(lactic acid) (PLA)/POSS nanocomposites was investigated. Four different kinds of POSS particles having different chemical structures were used. Poly(ethylene glycol) (PEG, 8000 g/mol) was utilized as the plasticiser. The nanocomposites were melt-compounded in an Xplore Instruments 15 cc twin screw microcompounder at 180°C barrel temperature and 100 rpm screw speed. Non-isothermal crystallization behaviour of PLA/PEG/POSS nanocomposites were evaluated from common kinetic models such as Avrami and Avrami-Ozawa and Kissinger by using the thermal data obtained from differantial scanning calorimetry (DSC). A polarized optical microscope (POM) equipped with a hot-stage was used to examine the morphology during the crystal growth. In order to investigate the interfacial interactions between POSS particles and plasticized PLA, thermodynamic work of adhesion approach was adopted using the experimentally determined surface energies. A strong correlation was obtained between interfacial chemistry and the nucleation rate in plasticized PLA/POSS nanocomposites. It was found that the polar interactions were the dominating factor which determines the nucleation activity of the POSS particles.

  16. Correlation between crystallization behaviour and interfacial interactions in plasticized PLA/POSS nanocomposites

    International Nuclear Information System (INIS)

    Kodal, Mehmet; Şirin, Hümeyra; Özkoç, Güralp

    2016-01-01

    In this study, the correlation between crystallization behavior and surface chemistry of polyhedral oligomeric silsesquioxanes (POSS) for plasticized poly(lactic acid) (PLA)/POSS nanocomposites was investigated. Four different kinds of POSS particles having different chemical structures were used. Poly(ethylene glycol) (PEG, 8000 g/mol) was utilized as the plasticiser. The nanocomposites were melt-compounded in an Xplore Instruments 15 cc twin screw microcompounder at 180°C barrel temperature and 100 rpm screw speed. Non-isothermal crystallization behaviour of PLA/PEG/POSS nanocomposites were evaluated from common kinetic models such as Avrami and Avrami-Ozawa and Kissinger by using the thermal data obtained from differantial scanning calorimetry (DSC). A polarized optical microscope (POM) equipped with a hot-stage was used to examine the morphology during the crystal growth. In order to investigate the interfacial interactions between POSS particles and plasticized PLA, thermodynamic work of adhesion approach was adopted using the experimentally determined surface energies. A strong correlation was obtained between interfacial chemistry and the nucleation rate in plasticized PLA/POSS nanocomposites. It was found that the polar interactions were the dominating factor which determines the nucleation activity of the POSS particles.

  17. Analyses of crystal field and exchange interaction of Dy3Ga5O12 under extreme conditions

    International Nuclear Information System (INIS)

    Wang Wei; Qi Xin; Yue Yuan

    2011-01-01

    This paper theoretically investigates the effects of crystal field and exchange interaction field on magnetic properties in dysprosium gallium garnet under extreme conditions (low temperatures and high magnetic fields) based on quantum theory. Here, five sets of crystal field parameters are discussed and compared. It demonstrates that, only considering the crystal field effect, the experiments can not be successfully explained. Thus, referring to the molecular field theory, an effective exchange field associated with the Dy—Dy exchange interaction is further taken into account. Under special consideration of crystal field and the exchange interaction field, it obtains an excellent agreement between the theoretical results and experiments, and further confirms that the exchange interaction field between rare-earth ions has great importance to magnetic properties in paramagnetic rare-earth gallium garnets. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. 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.

  19. Non-Covalent Interactions in the Crystal Structure of Methyl 4-Hydroxy-3-Nitrobenzoate

    Directory of Open Access Journals (Sweden)

    Jim Simpson

    2012-06-01

    Full Text Available Methyl 4-hydroxy-3-nitrobenzoate, (I, C8H7NO5, crystallizes with two unique molecules, A and B, in the asymmetric unit of the triclinic unit cell. The space group was assigned as P-1, with lattice parameters a = 0.72831(15, b = 1.0522(2, c = 1.1410(2 nm, α = 83.38(3, β = 80.83(3, γ = 82.02(3°, Z = 4, V = 0.8510(3 nm3, Mr = 197.15, Dc = 1.539 g/m3, µ= 0.131 mm−1, F(000 = 408, R = 0.1002 and wR = 0.2519. In the crystal structure, 12 hydrogen bonding and two p-stacking interactions link the molecules into infinite stacked sheets parallel to (101.

  20. Interlayer interactions in absorption and reflection spectra of bismuth HTSC crystals

    International Nuclear Information System (INIS)

    Kruchinin, S.P.; Yaremko, A.M.

    1992-01-01

    The HTSC reflection and absorption optic spectra peculiarities are analysed in the paper on the basis of bismuth and thallium. The approach suggested takes into account the complex character of crystals structure, possible localization of excitations in the isolated layers and further excitations exchange due to the interlayer interaction between cuprate (Cu O) and quasi-degenerate bismuth layers (Bi O/3pO). The expressions for the excitation and intensity energies of the corresponding transitions are obtained. It is shown that only part of excitations whose number is determined by the number of layers in the unit cell will be manifest in optical reflection and absorption spectra. The experimental results on spectral dependence of crystal reflection coefficients are analysed

  1. Effect of confining walls on the interaction between particles in a nematic liquid crystal

    CERN Document Server

    Fukuda, J I; Yokoyama, H

    2003-01-01

    We investigate theoretically how the confining walls of a nematic cell affect the interaction of particles mediated by the elastic deformation of a nematic liquid crystal. We consider the case where strong homeotropic or planar anchoring is imposed on the flat parallel walls so that the director on the wall surfaces is fixed and uniform alignment is achieved in the bulk. This set-up is more realistic experimentally than any other previous theoretical studies concerning the elastic-deformation-mediated interactions that assume an infinite medium. When the anchoring on the particle surfaces is weak, an exact expression of the interaction between two particles can be obtained. The two-body interaction can be regarded as the interaction between one particle and an infinite array of 'mirror images' of the other particle. We also obtain the 'self-energy' of one particle, the interaction of a particle with confining walls, which is interpreted along the same way as the interaction of one particle with its mirror ima...

  2. High spatial resolution measurement of depth-of-interaction of a PET LSO crystal

    International Nuclear Information System (INIS)

    Simon, A.; Kalinka, G.; Novak, D.; Sipos, A.; Vegh, J.; Molnar, J.

    2004-01-01

    Complete text of publication follows. A new type of experimental technique to investigate the depth-of-interaction (DOI) dependence in small scintillator elements designed for high-resolution animal PET [1] has been introduced at our institute, recently. A lutetium oxyorthosilicate (LSO) crystal (2x2x10 mm 3 ) was irradiated with a highly focused 2 MeV He + beam at the ATOMKI nuclear microprobe laboratory. Pulse height spectra from a photomultiplier (PMT) attached to one end of the LSO crystal were collected in list mode. Sequential scans of 1000x1000 μm 2 areas along the 10 mm long crystal were made to get high lateral resolution images of pulse height spectra at different distances from the window of the PMT. A mean pulse height algorithm was applied to each pixel to generate two dimensional intensity images and the corresponding spectra of 100 μmx1 mm areas. Representative pulse height spectra are shown in Fig. 1 for different distances between the position of irradiation and the PMT. The mean value of the pulse height spectrum describing the position of the full energy peak is a way to measure DOI effects. It is seen that the closer the DOI to the PMT-end of the crystal the higher the energy of the peak. The centre of the detected peak varies about 30 % along the lateral side of the crystal. This effect is due to the increasing number of reflections with associated loss of light when the distance between the DOI position and the light collecting PMT grows. Further these results, no difference in the light intensity was found depending on which position across (perpendicular to the length of) the crystal was irradiated with the microbeam. The obtained results of the overall DOI dependence confirm previous measurements on LSO crystals with similar geometry and wrapping but based on collimated gamma-ray irradiation. Since the present experimental setup allows obtaining data with several orders of magnitude better spatial resolution (from μm up to mm) than with

  3. The effect of pressure on open-framework silicates: elastic behaviour and crystal-fluid interaction

    Science.gov (United States)

    Gatta, G. D.; Lotti, P.; Tabacchi, G.

    2018-02-01

    The elastic behaviour and the structural evolution of microporous materials compressed hydrostatically in a pressure-transmitting fluid are drastically affected by the potential crystal-fluid interaction, with a penetration of new molecules through the zeolitic cavities in response to applied pressure. In this manuscript, the principal mechanisms that govern the P-behaviour of zeolites with and without crystal-fluid interaction are described, on the basis of previous experimental findings and computational modelling studies. When no crystal-fluid interaction occurs, the effects of pressure are mainly accommodated by tilting of (quasi-rigid) tetrahedra around O atoms that behave as hinges. Tilting of tetrahedra is the dominant mechanism at low-mid P-regime, whereas distortion and compression of tetrahedra represent the mechanisms which usually dominate the mid-high P regime. One of the most common deformation mechanisms in zeolitic framework is the increase of channels ellipticity. The deformation mechanisms are dictated by the topological configuration of the tetrahedral framework; however, the compressibility of the cavities is controlled by the nature and bonding configuration of the ionic and molecular content, resulting in different unit-cell volume compressibility in isotypic structures. The experimental results pertaining to compression in "penetrating" fluids, and thus with crystal-fluid interaction, showed that not all the zeolites experience a P-induced intrusion of new monoatomic species or molecules from the P-transmitting fluids. For example, zeolites with well-stuffed channels at room conditions (e.g. natural zeolites) tend to hinder the penetration of new species through the zeolitic cavities. Several variables govern the sorption phenomena at high pressure, among those: the "free diameters" of the framework cavities, the chemical nature and the configuration of the extra-framework population, the partial pressure of the penetrating molecule in the

  4. Evaluation of the exchange interaction and crystal fields in a prototype Dy2 SMM

    Science.gov (United States)

    Zhang, Qing; Sarachik, Myriam; Baker, Michael; Chen, Yizhang; Kent, Andrew; Pineda, Eufemio; McInnes, Eric

    In order to gain an understanding of the INS and magnetization data obtained for Dy2, the simplest member of a newly synthesized family of dysprosium-based molecular magnets, we report on calculations of the magnetic behavior of a Dy2 cluster with the formula [hqH2][Dy2(hq)4(NO3)3].MeOH. The molecular complex contains one high symmetry Dy(III) ion and one low symmetry Dy(III) ion. Our calculations suggest that exchange coupling between the two ions controls the behavior of the magnetization at low temperature, while the crystal field of the low symmetry Dy(III) ion controls the behavior at higher temperature. A point charge electrostatic model, based on crystallographic coordinates, provides a starting point for the determination of the crystal field. Parameters in these calculations are adjusted to provide best fits to inelastic neutron scattering data (INS) and low temperature magnetometry: the INS measurements access crystal field energies and low temperature magnetization probes the Dy-Dy exchange interaction. Work supported by ARO W911NF-13-1-1025 (CCNY) and NSF-DMR-1309202 (NYU).

  5. The effect of additives interaction on the miscibility and crystal structure of two immiscible biodegradable polymers

    Directory of Open Access Journals (Sweden)

    Ahmed Mohamed El-Hadi

    2014-01-01

    Full Text Available Poly lactic acid (PLLA is a promising biopolymer, obtained from polymerization of lactic acid that is derived from renewable resources through fermentation. The characteristic brittleness of PLLA is attributed to slow crystallization rates, which results in the formation of the large spherulites. Its glass temperature is relative high, above room temperature and close to 60 ºC, and therefore its applications are limited. The additives poly((R-3-hydroxybutyrate (PHB, poly(vinyl acetate (PVAc and tributyl citrate (TBC were used as compatibilizers in the biodegradable polymer blend of (PLLA/PPC. Results from DSC and POM analysis indicated that the blends of PLLA and PPC are immiscible. However, the blends with additives are miscible. TBC as plasticizer was added to PLLA to reduce its Tg. PVAc was used as compatibilizer to improve the miscibility between PLLA and PPC. FT-IR showed about 7 cm-1 shift in the C=O peak in miscible blends due to physical interactions. POM experiments together with the results of DSC and WAXD showed that PHB enhances the crystallization behavior of PLLA by acting as bio nuclei and the crystallization process can occur more quickly. Consequently an increase was observed in the peak intensity in WAXD.

  6. Packing Degenerate Graphs Greedily

    Czech Academy of Sciences Publication Activity Database

    Allen, P.; Böttcher, J.; Hladký, J.; Piguet, Diana

    2017-01-01

    Roč. 61, August (2017), s. 45-51 ISSN 1571-0653 R&D Projects: GA ČR GJ16-07822Y Institutional support: RVO:67985807 Keywords : tree packing conjecture * graph packing * graph processes Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics

  7. N-Oxide-N-oxide interactions and Cl...Cl halogen bonds in pentachloropyridine N-oxide: the many-body approach to interactions in the crystal state.

    Science.gov (United States)

    Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J; Wojtulewski, Sławomir; Palusiak, Marcin

    2018-02-01

    Pentachloropyridine N-oxide, C 5 Cl 5 NO, crystallizes in the monoclinic space group P2 1 /c. In the crystal structure, molecules are linked by C-Cl...Cl halogen bonds into infinite ribbons extending along the crystallographic [100] direction. These molecular aggregates are further stabilized by very short intermolecular N-oxide-N-oxide interactions into herringbone motifs. Computations based on quantum chemistry methods allowed for a more detailed description of the N-oxide-N-oxide interactions and Cl...Cl halogen bonds. For this purpose, Hirshfeld surface analysis and the many-body approach to interaction energy were applied.

  8. Packing force data correlations

    International Nuclear Information System (INIS)

    Heiman, S.M.

    1994-01-01

    One of the issues facing valve maintenance personnel today deals with an appropriate methodology for installing and setting valve packing that will minimize leak rates, yet ensure functionality of the the valve under all anticipated operating conditions. Several variables can affect a valve packing's ability to seal, such as packing bolt torque, stem finish, and lubrication. Stem frictional force can be an excellent overall indicator of some of the underlying conditions that affect the sealing characteristics of the packing and the best parameter to use when adjusting the packing. This paper addresses stem friction forces, analytically derives the equations related to these forces, presents a methodology for measuring these forces on valve stems, and attempts to correlate the data directly to the underlying variables

  9. Cocrystals of kaempferol, quercetin and myricetin with 4,4‧-bipyridine: Crystal structures, analyses of intermolecular interactions and antibacterial properties

    Science.gov (United States)

    Zhang, Yu-Nan; Yin, He-Mei; Zhang, Yu; Zhang, Da-Jun; Su, Xin; Kuang, Hai-Xue

    2017-02-01

    With an aim to explore the interactions of Osbnd H⋯N between hydroxyl moiety of the flavonoids and the pyridyl ring of N-containing aromatic amines, three flavonols with varying B-ring-hydroxyl groups (kaempferol, quercetin, and myricetin) were selected to combine with 4,4‧-bipyridine. As a result, three new cocrystals of flavonols were obtained with a solution evaporation approach. These three cocrystals were characterized by single crystal X-ray diffraction, XPRD, IR and NMR methods. The resulting cocrystals were kaempferol: 4,4‧-bipyridine (2:1) (KAE·BPY·2H2O), quercetin: 4,4‧-bipyridine (1:1.5) (QUE·BPY), and myricetin: 4,4‧-bipyridine (1:2) (MYR·BPY·H2O). Structural analyses show that an array of hydrogen bonds and π-π stacking interactions interconnect the molecules to form a two-dimensional (2D) supramolecular layer in KAE·BPY·2H2O, QUE·BPY, and MYR·BPY·H2O. In the three cocrystals, they present as three different synthons-ⅠR88(58), Ⅳ R44(42) and, Ⅶ R66(29) with 4,4‧-bipyridine, respectively-which may yield a strategy for constructing the supramolecule. Cocrystals of flavonols combined with N-containing aromatic amines, 7-OH, B-ring-hydroxyl number and/or the location of the flavonols to play a significant part in extending the dimensionality of the cocrystals. The resulting motif formation and crystal packing in these flavonols cocrystals has combined with N-containing aromatic amines. Additionally, the antibacterial properties of the three cocrystals against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) have been investigated.

  10. Solving RNA's structural secrets: interaction with antibodies and crystal structure of a nuclease resistant RNA

    International Nuclear Information System (INIS)

    Wallace, S.T.

    1998-10-01

    This Ph.D. thesis concerns the structural characterization of RNA. The work is split into two sections: 1) in vitro selection and characterization of RNAs which bind antibiotics and 2) crystal structure of a nuclease resistant RNA molecule used in antisense applications. Understanding antibiotic-RNA interactions is crucial in aiding rational drug design. We were interested in studying antibiotic interactions with RNAs small enough to characterize at the molecular and possibly at the atomic level. In order to do so, we previously performed in vitro selection to find small RNAs which bind to the peptide antibiotic viomycin and the aminoglycoside antibiotic streptomycin. The characterization of the viomycin-binding RNAs revealed the necessity of a pseudoknot-structure in order to interact with the antibiotic. The RNAs which were selected to interact with streptomycin require the presence of magnesium to bind the antibiotic. One of the RNAs, upon interacting with streptomycin undergoes a significant conformational change spanning the entire RNA sequence needed to bind the antibiotic. In a quest to design oligodeoxynucleotides (ODNs) which are able to specifically bid and inactivate the mRNA of a gene, it is necessary to fulfill two criteria: 1) increase binding affinity between the ODN and the target RNA and 2) increase the ODN's resistance to nuclease degradation. An ODN with an aminopropyl modification at the 2' position of its ribose has emerged as the most successful candidate at fulfilling both criteria. It is the most nuclease resistant modification known to date. We were interested in explaining how this modification is able to circumvent degradation by nucleases. A dodecamer containing a single 2'-O-aminopropyl modified nucleotide was crystallized and the structure was solved to a resolution of 1.6 A. In an attempt to explain the nuclease resistance, the crystal coordinates were modeled into the active exonuclease site of DNA polymerase I. We propose the

  11. Translational-rotational interaction in dynamics and thermodynamics of 2D atomic crystal with molecular impurity

    International Nuclear Information System (INIS)

    Antsygina, T.N.; Poltavskaya, M.I.; Chishko, K.A.

    2003-01-01

    The interaction between the rotational degrees of freedom of a diatomic molecular impurity and the phonon excitations of a two-dimensional atomic matrix commensurate with a substrate is investigated theoretically. It is shown, that the translational-rotational interaction changes the form of the rotational kinetic energy operator as compared to the corresponding expression for a free rotator, and also renormalized the parameters of the crystal field without change in its initial form. The contribution of the impurity rotational degrees of freedom to the low-temperature heat capacity for a dilute solution of diatomic molecules in an atomic two-dimensional matrix is calculated. The possibility of experimental observation of the effects obtained is discussed

  12. Crystal field symmetry and magnetic interactions in rare earth-silver amorphous alloys

    International Nuclear Information System (INIS)

    Pappa, Catherine.

    1979-01-01

    A study has been made of the following rare earth based amorphous alloys: Ndsub(x)Agsub(100-x), Prsub(x)Agsub(100-x), Gdsub(x)Agsub(100-x), Tlsub(x)Agsub(100-x). In rare earth based amorphous alloys, the symmetrical distribution of the crystal field is very wide and hence not very sensitive to the content of the alloys. The existence of preponderant negative magnetic interactions leads to an upset magnetic order, the magnetization of a small volume not being nil. The magnetic behaviour of alloys with a small concentration of rare earths is governed by the existence of clusters of statistical origin, within which a rare earth ion has at least one other rare earth ion in the position of first neighbour. The presence of a high anisotropy at low temperatures make the magnetic interactions between clusters inoperative [fr

  13. Atom-atom interactions around the band edge of a photonic crystal waveguide

    Science.gov (United States)

    Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.

    2016-09-01

    Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)∝e±ikxxE(x)∝e±ikxx outside the bandgap to localized fields E(x)∝e-κx|x|E(x)∝e-κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1D1 line of atomic cesium for N¯=3.0±0.5N¯=3.0±0.5 atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode.

  14. A new approach to study interaction parameters in cyanobiphenyl liquid crystal binary systems

    International Nuclear Information System (INIS)

    Javadian, Soheila; Dalir, Nima; Gilani, Ali Ghanadzadeh; Kakemam, Jamal; Yousefi, Ali

    2015-01-01

    Highlights: • The phase transition of 7CB and 5CB liquid crystals studied using the DSC. • This work includes the determination of the eutectic in the 7CB/5CB mixture. • The excess functions and interaction parameters calculated in the 7CB/5CB mixtures. • The P ∗ randomicity parameter used to describe the phase transitions of C–N and N–I. • A small amount of P ∗ showed a non-random identity of the C–N phase transition. - Abstract: The phase transition of heptylcyanobiphenyl 7CB and pentylcyanobiphenyl 5CB liquid crystals was investigated using the differential scanning calorimetry DSC technique. Then, the phase transition of different compositions of 7CB/5CB binary mixture was studied to determine the eutectic point. The phase diagram of mentioned binary system in 7CB mole fraction of 0.45 at T = 273.45 K is in good agreement with that of predicted from Schroder–van Laar equation. The thermodynamic excess functions and interaction parameters were calculated to describe the phase transition physically using the non-random mixing for the first time. The P ∗ randomicity parameter was used to describe the phase transitions of C–N and N–I in which a small amount of P ∗ shows a non-random identity of C–N phase transition. Contrarily, the P ∗ is greater in N–I phase transition showing a random mixing process

  15. Understanding the electron-phonon interaction in polar crystals: Perspective presented by the vibronic theory

    Science.gov (United States)

    Pishtshev, A.; Kristoffel, N.

    2017-05-01

    We outline our novel results relating to the physics of the electron-TO-phonon (el-TO-ph) interaction in a polar crystal. We explained why the el-TO-ph interaction becomes effectively strong in a ferroelectric, and showed how the electron density redistribution establishes favorable conditions for soft-behavior of the long-wavelength branch of the active TO vibration. In the context of the vibronic theory it has been demonstrated that at the macroscopic level the interaction of electrons with the polar zone-centre TO phonons can be associated with the internal long-range dipole forces. Also we elucidated a methodological issue of how local field effects are incorporated within the vibronic theory. These result provided not only substantial support for the vibronic mechanism of ferroelectricity but also presented direct evidence of equivalence between vibronic and the other lattice dynamics models. The corresponding comparison allowed us to introduce the original parametrization for constants of the vibronic interaction in terms of key material constants. The applicability of the suggested formula has been tested for a wide class of polar materials.

  16. Theses of reports of the 30. International conference on physics of interaction of charged particles with crystals

    International Nuclear Information System (INIS)

    Tulinov, A.F.

    2000-01-01

    The collection contains theses of reports selected for presentation on the 30. Conference on Physics of Interaction of Charged Particles with Crystals. These Conference took place in Moscow, May 29-31, 2000. The problems of physics of orientation effects in crystals are discussed. The results of recent investigations of emission of electrons and positrons in solids are presented. The particular attention is given to processes of surface coating and nanostructure shaping by means of charged particles beams [ru

  17. Spectral distribution of the efficiency of terahertz difference frequency generation upon collinear propagation of interacting waves in semiconductor crystals

    International Nuclear Information System (INIS)

    Orlov, Sergei N; Polivanov, Yurii N

    2007-01-01

    Dispersion phase matching curves and spectral distributions of the efficiency of difference frequency generation in the terahertz range are calculated for collinear propagation of interacting waves in zinc blende semiconductor crystals (ZnTe, CdTe, GaP, GaAs). The effect of the pump wavelength, the nonlinear crystal length and absorption in the terahertz range on the spectral distribution of the efficiency of difference frequency generation is analysed. (nonlinear optical phenomena)

  18. Crystal structure of mixed ligand compound [HgPhen{(C2H5)2NCS2}2] and character of intermolecular interaction in the structures of [MPhen{(C2H5)2NCS2}2] (M = Zn, Cd, Hg) complexes

    International Nuclear Information System (INIS)

    Klevtsova, R.F.; Glinskaya, L.A.; Zemskova, S.M.; Larionov, S.V.

    2002-01-01

    Monocrystals of mixed ligand complex [HgPhen(Et 2 NCS 2 ) 2 ] (Phen = 1, 10-phenanthroline) have been prepared and by the method of X-ray diffraction its crystal structure has been determined. The structure of mercury complex has been compared with structures of previously studied cadmium and zinc complexes similar in composition. The character of interaction between molecules of cadmium, zinc, mercury mixed ligand complexes and ways of their packing have been considered. It is shown that the structure of the complexes presents a molecular group assembled from two monomeric compounds at the expense of interaction between heterocyclic ligands contained in the mixed ligand complexes [ru

  19. Performance of a PET detector module utilizing an array of silicon photodiodes to identify the crystal of interaction

    International Nuclear Information System (INIS)

    Moses, W.W.; Derenzo, S.E.; Nutt, R.; Digby, W.M.; Williams, C.W.; Andreaco, M.

    1993-01-01

    The authors initial performance results for a new multi-layer PET detector module consisting of an array of 3 mm square by 30 mm deep BGO crystals coupled on one end to a single photomultiplier tube and on the opposite end to an array of 3 mm square silicon photodiodes. The photomultiplier tube provides an accurate timing pulse and energy discrimination for all the crystals in the module, while the silicon photodiodes identify the crystal of interaction. When a single BGO crystal at +25 C is excited with 511 keV photons, the authors measure a photodiode signal centered at 700 electrons (e - ) with noise of 375 e - fwhm. When a four crystal/photodiode module is excited with a collimated line source of 511 keV photons, the crystal of interaction is correctly identified 82% of the time. The misidentification rate can be greatly reduced and an 8 x 8 crystal/photodiode module constructed by using thicker depletion layer photodiodes or cooling to 0 C

  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. Cell packing structures

    KAUST Repository

    Pottmann, Helmut; Jiang, Caigui; Hö binger, Mathias; Wang, Jun; Bompas, Philippe; Wallner, Johannes

    2015-01-01

    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

  2. Spatially resolved analysis of short-range structure perturbations in a plastically bent molecular crystal

    Science.gov (United States)

    Panda, Manas K.; Ghosh, Soumyajit; Yasuda, Nobuhiro; Moriwaki, Taro; Mukherjee, Goutam Dev; Reddy, C. Malla; Naumov, Panče

    2015-01-01

    The exceptional mechanical flexibility observed with certain organic crystals defies the common perception of single crystals as brittle objects. Here, we describe the morphostructural consequences of plastic deformation in crystals of hexachlorobenzene that can be bent mechanically at multiple locations to 360° with retention of macroscopic integrity. This extraordinary plasticity proceeds by segregation of the bent section into flexible layers that slide on top of each other, thereby generating domains with slightly different lattice orientations. Microscopic, spectroscopic and diffraction analyses of the bent crystal showed that the preservation of crystal integrity when stress is applied on the (001) face requires sliding of layers by breaking and re-formation of halogen-halogen interactions. Application of stress on the (100) face, in the direction where π···π interactions dominate the packing, leads to immediate crystal disintegration. Within a broader perspective, this study highlights the yet unrecognized extraordinary malleability of molecular crystals with strongly anisotropic supramolecular interactions.

  3. {pi}-{pi} Interactions and magnetic properties in a series of hybrid inorganic-organic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, M.; Lemus-Santana, A.A. [Centro de Investigacion en Ciencia Aplicada y Tecnologia Avanzada, Unidad Legaria, Instituto Politecnico Nacional, Mexico, D. F. (Mexico); Rodriguez-Hernandez, J. [Centro de Investigacion en Ciencia Aplicada y Tecnologia Avanzada, Unidad Legaria, Instituto Politecnico Nacional, Mexico, D. F. (Mexico); Instituto de Ciencia y Tecnologia de Materiales, Universidad de La Habana (Cuba); Knobel, M. [Instituto de Fisica ' Gleb Wataghin' , Universidade Estadual de Campinas, SP (Brazil); Reguera, E., E-mail: edilso.reguera@gmail.com [Centro de Investigacion en Ciencia Aplicada y Tecnologia Avanzada, Unidad Legaria, Instituto Politecnico Nacional, Mexico, D. F. (Mexico)

    2013-01-15

    The series of hybrid inorganic-organic solids T(Im){sub 2}[Ni(CN){sub 4}] with T=Fe, Co, Ni and Im=imidazole were prepared by soft chemical routes from aqueous solutions of the involved building units: imidazole, T{sup 2+} metal and the [Ni(CN){sub 4}]{sup 2-} anionic block. The obtained samples were characterized from infrared and UV-vis spectroscopies, and thermogravimetric, X-ray diffraction and magnetic measurements. Anhydrous solids which crystallize with a monoclinic unit cell, in the I2/a space group with four formula units per cell (Z=4) were obtained. Their crystal structure was solved ab initio from the recorded X-ray powder patterns and then refined by the Rietveld method. The metal T is found with octahedral coordination to four N ends of CN groups and two imidazole molecules while the inner Ni atom preserves its planar coordination. The system of layers remains stacked in an ordered 3D structure through dipole-dipole and {pi}-{pi} interactions between imidazole rings from neighboring layers. In this way, a pillared structure is achieved without requiring the coordination of both nitrogen atoms from imidazole ring. The recorded magnetic data indicate the occurrence of a predominant ferromagnetic interaction at low temperature for Co and Ni but not for Fe. Such magnetic ordering is more favorable for Ni with transition temperature of 14.67 K, which was ascribed to the relatively high polarizing power for this metal. Within the considered T metals, to nickel the highest electron-withdrawing ability corresponds and this leads to an increase for the metal-ligand electron clouds overlapping and to a stronger {pi}-{pi} attractive interaction, two factors that result into a higher magnetic ordering temperature. - Graphical Abstract: Magnetic ordering through the {pi}-{pi} interaction between the imidazole rings. Highlights: Black-Right-Pointing-Pointer Hybrid inorganic-organic solids. Black-Right-Pointing-Pointer Hybrid inorganic-organic molecular based

  4. Shelving 6 pack crisps

    OpenAIRE

    Garriga Torrecillas, Núria; Otrubova, Natalie; Worm, Robert; Larroque, Thibaut

    2017-01-01

    6-Pack crisps are one of the main products sold by PepsiCo using the standard shelf storage options offered by Tesco PLC. While presenting specific packaging involves a multitude of variables. This report focusses on cognitive recognition, brand confusion and product attractiveness. PepsiCo asked the research team to investigate innovative ways of presenting the crisp 6-pack variant on instore displays. research shows that attraction is crucial in the form of expected rewards. The combination...

  5. Random close packing in protein cores.

    Science.gov (United States)

    Gaines, Jennifer C; Smith, W Wendell; Regan, Lynne; O'Hern, Corey S

    2016-03-01

    Shortly after the determination of the first protein x-ray crystal structures, researchers analyzed their cores and reported packing fractions ϕ ≈ 0.75, a value that is similar to close packing of equal-sized spheres. A limitation of these analyses was the use of extended atom models, rather than the more physically accurate explicit hydrogen model. The validity of the explicit hydrogen model was proved in our previous studies by its ability to predict the side chain dihedral angle distributions observed in proteins. In contrast, the extended atom model is not able to recapitulate the side chain dihedral angle distributions, and gives rise to large atomic clashes at side chain dihedral angle combinations that are highly probable in protein crystal structures. Here, we employ the explicit hydrogen model to calculate the packing fraction of the cores of over 200 high-resolution protein structures. We find that these protein cores have ϕ ≈ 0.56, which is similar to results obtained from simulations of random packings of individual amino acids. This result provides a deeper understanding of the physical basis of protein structure that will enable predictions of the effects of amino acid mutations to protein cores and interfaces of known structure.

  6. Hirshfeld surface analyses and crystal structures of supramolecular self-assembly thiourea derivatives directed by non-covalent interactions

    Science.gov (United States)

    Gumus, Ilkay; Solmaz, Ummuhan; Binzet, Gun; Keskin, Ebru; Arslan, Birdal; Arslan, Hakan

    2018-04-01

    The novel N-(bis(3,5-dimethoxybenzyl)carbamothioyl)-4-R-benzamide (R: H, Cl, CH3 and OCH3) compounds have been synthesized and characterized by FT-IR, 1H NMR and 13C NMR spectroscopy. Their crystal structures were also determined by single-crystal X-ray diffraction studies. Hirshfeld surfaces analysis and their associated two dimensional fingerprint plots of compounds were used as theoretical approach to assess driving force for crystal structure formation via the intermolecular interactions in the crystal lattices of synthesized compounds. The study of X-ray single crystal diffraction and Hirshfeld surfaces analysis of the prepared compounds shows that hydrogen bonding and other weaker interactions such as Nsbnd H⋯S, weak Csbnd H⋯S, Csbnd H⋯O, Csbnd H⋯N and Csbnd H···π intermolecular interactions and π-π stacking, among molecules of synthesized compounds participate in a cooperative way to stabilize the supramolecular structures.

  7. High pressure studies of configuration interaction and crystal field effects in Sm2+

    International Nuclear Information System (INIS)

    Shen, Y.; Bray, K.L.

    1998-01-01

    Full text: Divalent rare earth ions are interesting luminescence centres because of the low energy of the excited 4f n-1 5d 1 configuration relative to the 4f n ground configuration. The low energy difference between these two configurations leads to two principle effects which distinguish the luminescence properties of divalent rare earth ions from those of trivalent rare earth ions. First, a significant amount of 5d state mixing into the electronic states of the 4f n configuration occurs and second, the thermal activation barrier to 4f n → 4f n-1 5d 1 crossing is greatly reduced. The first effect introduces opposite parity character into the emitting levels of divalent rare earth ions and acts to shorten lifetimes and increase f-f luminescence intensity, while the second effect acts to enhance thermal quenching of 4f n excited electronic states closest in energy to the 4f n-1 5d 1 configuration. The interaction between the 4f n and 4f n-1 5d 1 configurations and crystal field properties are typically studied by considering the luminescence properties of divalent rare earth ions in a series of host crystals. We are currently developing a new approach, based on high pressure luminescence spectroscopy, for understanding con-figuration interaction and crystal field properties of divalent rare earth ions. The strategy of our approach is to use high pressure as a tool of structural perturbation. By applying hydrostatic pressure to solids, we have an opportunity to continuously vary the nearest neighbour coordination environment of divalent rare earth dopants. Our general goal is to correlate pressure-induced changes in local structure with pressure-induced changes in luminescence properties in an attempt to better understand structure-property-composition relations in solid state luminescent materials. In this paper we present recent results on Sm 2+ in a series of MFCl (M = Sr, Ba, Ca) host lattices. Luminescence spectra and decay properties as a function of

  8. Summaries of reports of XLII International Tulinov conference on physics of interactions of charged particles with crystals

    International Nuclear Information System (INIS)

    Panasyuk, M.I.

    2012-01-01

    The XLII International Tulinov conference on physics of interactions of charged particles with crystals took place in Moscow 29-31 May 2012. The collection contains theses of the reports on the following directions: the physics of orientation effects; radiation of electrons and positrons in solids; scattering, sputtering and secondary particle emission; modification and analysis of surface [ru

  9. Non-Covalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals

    KAUST Repository

    Ryno, Sean; Risko, Chad; Bredas, Jean-Luc

    2016-01-01

    of charge penetration, which is shown to account for up to 50% of the total interaction energy in dimers extracted from the experimental single crystals; in the case of the most stable co-facial model dimers, this contribution is even larger than the total

  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. Bidispersed Sphere Packing on Spherical Surfaces

    Science.gov (United States)

    Atherton, Timothy; Mascioli, Andrew; Burke, Christopher

    Packing problems on spherical surfaces have a long history, originating in the classic Thompson problem of finding the ground state configuration of charges on a sphere. Such packings contain a minimal number of defects needed to accommodate the curvature; this is predictable using the Gauss-Bonnet theorem from knowledge of the topology of the surface and the local symmetry of the ordering. Famously, the packing of spherical particles on a sphere contains a 'scar' transition, where additional defects over those required by topology appear above a certain critical number of particles and self-organize into chains or scars. In this work, we study the packing of bidispersed packings on a sphere, and hence determine the interaction of bidispersity and curvature. The resultant configurations are nearly crystalline for low values of bidispersity and retain scar-like structures; these rapidly become disordered for intermediate values and approach a so-called Appollonian limit at the point where smaller particles can be entirely accommodated within the voids left by the larger particles. We connect our results with studies of bidispersed packings in the bulk and on flat surfaces from the literature on glassy systems and jamming. Supported by a Cottrell Award from the Research Corporation for Science Advancement.

  12. Diffraction symmetry in crystalline, close-packed C60

    International Nuclear Information System (INIS)

    Fleming, R.M.; Siegrist, T.; Marsh, P.M.; Hessen, B.; Kortan, A.R.; Murphy, D.W.; Haddon, R.C.; Tycko, R.; Dabbagh, G.; Mujsce, A.M.

    1991-01-01

    The authors have grown crystals of the carbon structure C 60 by sublimation. In contrast to solution-grown crystals, the sublimed crystals have long range order with no evidence of solvent inclusions. Sublimed C 60 forms three dimensional, faceted crystals with a close-packed, face centered cubic unit cell. The authors have refined a crystal structure using the soccer ball model of the C 60 molecule. The results from this paper indicate that the C 60 molecule has the expected spherical shape, however the data are not sufficiently accurate to unambiguously determine atomic positions

  13. Three-dimensional interactive Molecular Dynamics program for the study of defect dynamics in crystals

    Science.gov (United States)

    Patriarca, M.; Kuronen, A.; Robles, M.; Kaski, K.

    2007-01-01

    The study of crystal defects and the complex processes underlying their formation and time evolution has motivated the development of the program ALINE for interactive molecular dynamics experiments. This program couples a molecular dynamics code to a Graphical User Interface and runs on a UNIX-X11 Window System platform with the MOTIF library, which is contained in many standard Linux releases. ALINE is written in C, thus giving the user the possibility to modify the source code, and, at the same time, provides an effective and user-friendly framework for numerical experiments, in which the main parameters can be interactively varied and the system visualized in various ways. We illustrate the main features of the program through some examples of detection and dynamical tracking of point-defects, linear defects, and planar defects, such as stacking faults in lattice-mismatched heterostructures. Program summaryTitle of program:ALINE Catalogue identifier:ADYJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYJ_v1_0 Program obtainable from: CPC Program Library, Queen University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: Computers:DEC ALPHA 300, Intel i386 compatible computers, G4 Apple Computers Installations:Laboratory of Computational Engineering, Helsinki University of Technology, Helsinki, Finland Operating systems under which the program has been tested:True64 UNIX, Linux-i386, Mac OS X 10.3 and 10.4 Programming language used:Standard C and MOTIF libraries Memory required to execute with typical data:6 Mbytes but may be larger depending on the system size No. of lines in distributed program, including test data, etc.:16 901 No. of bytes in distributed program, including test data, etc.:449 559 Distribution format:tar.gz Nature of physical problem:Some phenomena involving defects take place inside three-dimensional crystals at times which can be hardly predicted. For this reason they are

  14. Choice of crystal surface finishing for a dual-ended readout depth-of-interaction (DOI) detector

    International Nuclear Information System (INIS)

    Fan, Peng; Ma, Tianyu; Liu, Yaqiang; Wang, Shi; Wei, Qingyang; Yao, Rutao

    2016-01-01

    The objective of this study was to choose the crystal surface finishing for a dual-ended readout (DER) DOI detector. Through Monte Carlo simulations and experimental studies, we evaluated 4 crystal surface finishing options as combinations of crystal surface polishing (diffuse or specular) and reflector (diffuse or specular) options on a DER detector. We also tested one linear and one logarithm DOI calculation algorithm. The figures of merit used were DOI resolution, DOI positioning error, and energy resolution. Both the simulation and experimental results show that (1) choosing a diffuse type in either surface polishing or reflector would improve DOI resolution but degrade energy resolution; (2) crystal surface finishing with a diffuse polishing combined with a specular reflector appears a favorable candidate with a good balance of DOI and energy resolution; and (3) the linear and logarithm DOI calculation algorithms show overall comparable DOI error, and the linear algorithm was better for photon interactions near the ends of the crystal while the logarithm algorithm was better near the center. These results provide useful guidance in DER DOI detector design in choosing the crystal surface finishing and DOI calculation methods. (paper)

  15. Economics Action Pack.

    Science.gov (United States)

    McDonald's Corp., Oak Brook, IL.

    One of five McDonald's Action Packs, this learning package introduces intermediate grade students to basic economic concepts. The fourteen activities include the topics of consumption (4 activities), production (5), the market system (3), a pretest, and a posttest. Specific titles under consumption include The Wonderful Treasure Tree (introduction…

  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 – speed...

  17. Crystallization and preliminary X-ray analysis of the N-terminal domain of human thioredoxin-interacting protein

    International Nuclear Information System (INIS)

    Polekhina, Galina; Ascher, David Benjamin; Kok, Shie Foong; Waltham, Mark

    2011-01-01

    The N-terminal domain of thioredoxin-interacting protein has been expressed, purified and crystallized. The crystals belonged to a monoclinic space group and diffracted to 3 Å resolution using synchrotron radiation. Thioredoxin-interacting protein (TXNIP) is a negative regulator of thioredoxin and its roles in the pathologies of diabetes and cardiovascular diseases have marked it out as a potential drug target. Expression of TXNIP is robustly induced under various stress conditions such as high glucose, heat shock, UV, H 2 O 2 and mechanical stress amongst others. Elevated levels of TXNIP result in the sequestration and inactivation of thioredoxin, leading to cellular oxidative stress. For some time, this was the only known function of TXNIP; however, more recently the protein has been shown to play a role in regulation of glucose uptake and activation of the inflammasome. Based on the primary sequence, TXNIP is remotely related to β-arrestins, which include the visual arrestins. TXNIP has thus been classified as a member of the α-arrestin family, which to date includes five other members. None of the other α-arrestins are known to interact with thioredoxin, although curiously one has been implicated in glucose uptake. In order to gain insight into the structure–function relationships of the α-arrestin protein family, and particularly that of TXNIP, the N-terminal domain of TXNIP has been crystallized. The crystals belonged to a monoclinic space group and diffracted to 3 Å resolution using synchrotron radiation

  18. Interaction of the Bragg gap with polaritonic gap in opal photonic crystals

    Science.gov (United States)

    Nayer, Eradat; Sivachenko, Andrey Yu; Li, Sergey; Raikh, Mikhail E.; Valy Vardeny, Z.

    2001-03-01

    Photonic crystals (PC) are a class of artificial structures with a periodic dielectric function. PCs can be a laboratory for testing fundamental processes involving interactions of radiation with matter in novel conditions. We have studied the optical properties of opal PCs that are infiltrated with highly polarizable media such as j-aggregates of cyanine dyes. Opals are self- assembled structures of silica (SiO_2) spheres. We report our studies on clarifying the relationship between a polaritonic gap and a photonic stop band (Bragg gap) when they resonantly coexist in the same structure. Infiltration of opal with polarizable molecules combines the polaritonic and Bragg diffractive effects. Both effects exist independently when the Bragg (at ω=ω_B) and polaritonic (at ω=ω_T) resonances are well separated in frequency. A completely different situation occurs when ωT =ω_B. Such a condition was achieved in opals that were infiltrated with J-aggregates of cyanine dyes that have large Rabi frequency. Our measurements show some dramatic changes in the shape of the reflectivity plateaus, which are due to the interplay between the photonic band gap and the polaritonic gap. The experimental results on reflectivity and its dependence on the light propagation angle and concentration of the cyanie dyes are in agreement with the theoretical calculations. (The work was supported in part by Army Research office DAAD19-00-1-0406.)

  19. Helium crystals

    International Nuclear Information System (INIS)

    Lipson, S.G.

    1987-01-01

    Hexagonal close-packed helium crystals in equilibrium with superfluid have been found to be one of the few systems in which an anisotropic solid comes into true thermodynamic equilibrium with its melt. The discovery of roughening transitions at the liquid-solid interface have shown this system to be ideal for the study of the statistical mechanics of interface structures. We describe the effect of roughening on the shape and growth of macroscopic crystals from both the theoretical and experimental points of view. (author)

  20. Cascaded interactions between Raman induced solitons and dispersive waves in photonic crystal fibers at the advanced stage of supercontinuum generation.

    Science.gov (United States)

    Driben, Rodislav; Mitschke, Fedor; Zhavoronkov, Nickolai

    2010-12-06

    The complex mechanism of multiple interactions between solitary and dispersive waves at the advanced stage of supercontinuum generation in photonic crystal fiber is studied in experiment and numerical simulations. Injection of high power negatively chirped pulses near zero dispersion frequency results in an effective soliton fission process with multiple interactions between red shifted Raman solitons and dispersive waves. These interactions may result in relative acceleration of solitons with further collisions between them of quasi-elastic or quasi-plastic kinds. In the spectral domain these processes result in enhancement of certain wavelength regions within the spectrum or development of a new significant band at the long wavelength side of the spectrum.

  1. Crystal structure of a human single domain antibody dimer formed through V(H-V(H non-covalent interactions.

    Directory of Open Access Journals (Sweden)

    Toya Nath Baral

    Full Text Available Single-domain antibodies (sdAbs derived from human V(H are considered to be less soluble and prone to aggregate which makes it difficult to determine the crystal structures. In this study, we isolated and characterized two anti-human epidermal growth factor receptor-2 (HER2 sdAbs, Gr3 and Gr6, from a synthetic human V(H phage display library. Size exclusion chromatography and surface plasmon resonance analyses demonstrated that Gr3 is a monomer, but that Gr6 is a strict dimer. To understand this different molecular behavior, we solved the crystal structure of Gr6 to 1.6 Å resolution. The crystal structure revealed that the homodimer assembly of Gr6 closely mimics the V(H-V(L heterodimer of immunoglobulin variable domains and the dimerization interface is dominated by hydrophobic interactions.

  2. Energetic dislocation interactions and thermodynamical aspects of strain gradient crystal plasticity theories

    NARCIS (Netherlands)

    Ertürk, I.; Dommelen, van J.A.W.; Geers, M.G.D.

    2009-01-01

    This paper focuses on the unification of two frequently used and apparently different strain gradient crystal plasticity frameworks: (i) the physicallymotivated strain gradient crystal plasticity models proposed by Evers et al. (2004a,b) and Bayley et al. (2006, 2007) (here referred to as

  3. Static magnetic susceptibility, crystal field and exchange interactions in rare earth titanate pyrochlores

    NARCIS (Netherlands)

    Malkin, B. Z.; Lummen, T. T. A.; van Loosdrecht, P. H. M.; Dhalenne, G.; Zakirov, A. R.

    2010-01-01

    The experimental temperature dependence (T = 2-300 K) of single crystal bulk and site susceptibilities of rare earth titanate pyrochlores R2Ti2O7 (R = Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb) is analyzed in the framework of crystal field theory and a mean field approximation. Analytical expressions for the

  4. Investigating the occurrence of persistent organic pollutants (POPs) in the arctic: their atmospheric behaviour and interaction with the seasonal snow pack

    International Nuclear Information System (INIS)

    Halsall, Crispin J.

    2004-01-01

    POPs in the Arctic are the focus of international concern due to their occurrence and accumulation in Arctic food webs. This paper presents an overview of the major pathways into the Arctic and details contemporary studies that have focused on the occurrence and transfer of POPs between the major Arctic compartments, highlighting areas where there is a lack of quantitative information. The behaviour of these chemicals in the Arctic atmosphere is scrutinised with respect to long-term trends and seasonal behaviour. Subtle differences between the PCBs and OC pesticides are demonstrated and related to sources outside of the Arctic as well as environmental processes within the Arctic. Unlike temperate regions, contaminant fate is strongly affected by the presence of snow and ice. A description of the high Arctic snow pack is given and the physical characteristics that determine chemical fate, namely the specific surface area of snow and wind driven ventilation, are discussed. Using a well-characterised fresh snow event observed at Alert (Canadian high Arctic) [Atmos. Environ. 36(2002) 2767] the flux of γ-HCH out of the snow is predicted following snow ageing. Under conditions of wind (10 m/s) it is estimated that ∼75% of the chemical may be re-emitted to the atmosphere within 24 h following snowfall, compared with just ∼5% under conditions of no wind. The implications of this are raised and areas of further research suggested. - The fluxes and fate of POPs in snowpacks are key to their behaviour in polar systems

  5. 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....

  6. Argo packing friction research update

    International Nuclear Information System (INIS)

    VanTassell, D.M.

    1994-01-01

    This paper focuses on the issue of valve packing friction and its affect on the operability of motor- and air-operated valves (MOVs and AOVs). At this time, most nuclear power plants are required to perform postmaintenance testing following a packing adjustment or replacement. In many cases, the friction generated by the packing does not impact the operability window of a valve. However, to date there has not been a concerted effort to substantiate this claim. To quantify the effects of packing friction, it has become necessary to develop a formula to predict the friction effects accurately. This formula provides a much more accurate method of predicting packing friction than previously used factors based strictly on stem diameter. Over the past 5 years, Argo Packing Company has been developing and testing improved graphite packing systems at research facilities, such as AECL Chalk River and Wyle Laboratories. Much of this testing has centered around reducing and predicting friction that is related to packing. In addition, diagnostic testing for Generic Letter 89-10 MOVs and AOVs has created a significant data base. In July 1992 Argo asked several utilities to provide running load data that could be used to quantify packing friction repeatability and predictability. This technical paper provides the basis to predict packing friction, which will improve calculations for thrust requirements for Generic Leter 89-10 and future AOV programs. In addition, having an accurate packing friction formula will improve packing performance when low running loads are identified that would indicate insufficient sealing force

  7. Radiation of fast positrons interacting with periodic microstructure on the surface of a crystal

    Energy Technology Data Exchange (ETDEWEB)

    Epp, V., E-mail: epp@tspu.edu.ru [Tomsk State Pedagogical University, ul. Kievskaya 60, 634061 Tomsk (Russian Federation); Tomsk State University, pr. Lenina 36, 634050 Tomsk (Russian Federation); Janz, J.G., E-mail: Yanc@tpu.ru [Tomsk Polytechnic University, pr. Lenina 34, 634050 Tomsk (Russian Federation); Kaplin, V.V., E-mail: kaplin@tpu.ru [Tomsk Polytechnic University, pr. Lenina 34, 634050 Tomsk (Russian Federation)

    2016-12-01

    Highlights: • New tunable crystalline source of X-ray radiation is described. • Radiation is emitted by the channeling relativistic particles. • A set of crystal plates offers more effective monitoring of the photon energy. • Formulae describing the radiation properties are obtained. - Abstract: Radiation of positrons passing through a set of equidistant crystal plates is calculated. Each plate is of thickness of half of the particle trajectory period at planar channeling in a thick crystal. Positively charged particle entering the first plate at an angle smaller than the critical channeling angle is captured into channeling mode and changes the direction of its transversal velocity to reversed. Between the half-wave plates the particle moves along a straight line. The proposed setup can be realized as a set of equidistant ridges on the surface of a single crystal. Passing through such set of half-wave crystal plates the particle moves on quasi-undulator trajectories. Properties of the particle radiation emitted during their passage through such “multicrystal undulator” are calculated. The radiation spectrum in each particular direction is discrete, and the frequency of the first harmonic and the number of harmonics in the spectrum depend on the distance between the plates, on energy of the particles and on the averaged potential energy of atomic planes of the crystal. The radiation is bound to a narrow cone in the direction of the average particle velocity and polarized essentially in a plane orthogonal to the atomic planes in the crystal.

  8. Summaries of reports of XLIII International Tulinov conference on physics of interactions of charged particles with crystals

    International Nuclear Information System (INIS)

    Panasyuk, M.I.

    2013-01-01

    The collection contains summaries of reports of the XLIII International Tulinov conference on physics of interactions of charged particles with crystals. The problems of physics of orientation effects are considered. The recent results of investigations of electrons and positrons radiation in solids are presented. The problems of scattering, sputtering and emission of secondary particles are discussed. The particular attention is given to modification of materials surfaces by means of charged particles [ru

  9. Quadrupolar interactions in non-cubic crystal and related extra heat capacities. Possible effects on a sapphire bolometer

    Energy Technology Data Exchange (ETDEWEB)

    Bassou, M. [Tunis Univ. (Tunisia)]|[CEA/DSM/DRECAM/SPEC, Gif-wur-Yvette (France); Rotter, M. [Karlova Univ., Prague (Czech Republic)]|[CEA/DSM/DRECAM/SPEC, Gif-wur-Yvette (France); Bernier, M. [CEA/DSM/DRECAM/SPEC, Gif-wur-Yvette (France); Chapellier, M. [CEA/DSM/DRECAM/SPEC, Gif-wur-Yvette (France)

    1996-02-11

    It is shown that in a non-cubic crystal, the extra heat capacity due to quadrupolar interaction of nuclear spins >1/2 could be much bigger than the phonon heat capacity when the temperature decreases. The possible coupling between quadrupolar and phonon heat reservoir via paramagnetic impurities is stressed. A NMR experiment done on sapphire is presented with an evaluation of the coupling between the two reservoirs and its consequence on the performance of the bolometer. (orig.).

  10. Quadrupolar interactions in non-cubic crystal and related extra heat capacities. Possible effects on a sapphire bolometer

    International Nuclear Information System (INIS)

    Bassou, M.; Rotter, M.; Bernier, M.; Chapellier, M.

    1996-01-01

    It is shown that in a non-cubic crystal, the extra heat capacity due to quadrupolar interaction of nuclear spins >1/2 could be much bigger than the phonon heat capacity when the temperature decreases. The possible coupling between quadrupolar and phonon heat reservoir via paramagnetic impurities is stressed. A NMR experiment done on sapphire is presented with an evaluation of the coupling between the two reservoirs and its consequence on the performance of the bolometer. (orig.)

  11. Crystal structure of dichloridobis(dimethyl N-cyanodithioiminocarbonatecobalt(II

    Directory of Open Access Journals (Sweden)

    Mouhamadou Birame Diop

    2016-01-01

    Full Text Available The structure of the mononuclear title complex, [{(H3CS2C=NC[triple-bond] N}2CoCl2], consists of a CoII atom coordinated in a distorted tetrahedral manner by two Cl− ligands and the terminal N atoms of two dimethyl N-cyanodithioiminocarbonate ligands. The two organic ligands are almost coplanar, with a dihedral angle of 5.99 (6° between their least-squares planes. The crystal packing features pairs of inversion-related complexes that are held together through C—H...Cl and C—H...S interactions and π–π stacking [centroid-to-centroid distance = 3.515 (su? Å]. Additional C—H...Cl and C—H...S interactions, as well as Cl...S contacts < 3.6 Å, consolidate the crystal packing.

  12. A renormalization-group analysis of a spin-1 Ising ferromagnet with competing crystal-field and repulsive biquadratic interactions

    International Nuclear Information System (INIS)

    Snowman, Daniel P.

    2009-01-01

    Phase diagrams have been produced and critical exponents calculated for a Blume-Emery-Griffiths system with competing biquadratic and crystal-field interactions with uniform ferromagnetic bilinear interactions. This competition directly effects the clustering and density of nonmagnetic impurities. These results have been produced using renormalization-group methods with a hierarchical lattice. A series of planes of constant, repulsive biquadratic coupling have been probed while varying the temperature and concentration of annealed vacancies in the system. The sinks have been analyzed and interpreted, and critical exponents calculated for the higher order transitions.

  13. Condensation in Nanoporous Packed Beds.

    Science.gov (United States)

    Ally, Javed; Molla, Shahnawaz; Mostowfi, Farshid

    2016-05-10

    In materials with tiny, nanometer-scale pores, liquid condensation is shifted from the bulk saturation pressure observed at larger scales. This effect is called capillary condensation and can block pores, which has major consequences in hydrocarbon production, as well as in fuel cells, catalysis, and powder adhesion. In this study, high pressure nanofluidic condensation studies are performed using propane and carbon dioxide in a colloidal crystal packed bed. Direct visualization allows the extent of condensation to be observed, as well as inference of the pore geometry from Bragg diffraction. We show experimentally that capillary condensation depends on pore geometry and wettability because these factors determine the shape of the menisci that coalesce when pore filling occurs, contrary to the typical assumption that all pore structures can be modeled as cylindrical and perfectly wetting. We also observe capillary condensation at higher pressures than has been done previously, which is important because many applications involving this phenomenon occur well above atmospheric pressure, and there is little, if any, experimental validation of capillary condensation at such pressures, particularly with direct visualization.

  14. Interaction Between Graphene-Coated SiC Single Crystal and Liquid Copper

    Science.gov (United States)

    Homa, M.; Sobczak, N.; Sobczak, J. J.; Kudyba, A.; Bruzda, G.; Nowak, R.; Pietrzak, K.; Chmielewski, M.; Strupiński, W.

    2018-05-01

    The wettability of graphene-coated SiC single crystal (CGn/SiCsc) by liquid Cu (99.99%) was investigated by a sessile drop method in vacuum conditions at temperature of 1100 °C. The graphene layer was produced via a chemical vapor deposition routine using 4H-SiC single crystal cut out from 6″ wafer. A dispensed drop technique combined with a non-contact heating of a couple of materials was applied. The Cu drop was squeezed from a graphite capillary and deposited on the substrate directly in a vacuum chamber. The first Cu drop did not wet the CGn/SiCsc substrate and showed a lack of adhesion to the substrate: the falling Cu drop only touched the substrate forming a contact angle of θ 0 = 121° and then immediately rolled like a ball along the substrate surface. After settling near the edge of the substrate in about 0.15 s, the Cu drop formed an asymmetric shape with the right and left contact angles of different values ( θ R = 86° and θ L = 70°, respectively), while in the next 30 min, θ R and θ L achieved the same final value of 52°. The second Cu drop was put down on the displacement path of the first drop, and immediately after the deposition, it also did not wet the substrate ( θ = 123°). This drop kept symmetry and the primary position, but its wetting behavior was unusual: both θ R and θ L decreased in 17 min to the value of 23° and next, they increased to a final value of 65°. Visual observations revealed a presence of 2.5-mm-thick interfacial phase layer reactively formed under the second drop. Scanning electron microscopy (SEM) investigations revealed the presence of carbon-enriched precipitates on the top surface of the first Cu drop. These precipitates were identified by the Raman spectroscopy as double-layer graphene. The Raman spectrum taken from the substrate far from the drop revealed the presence of graphene, while that obtained from the first drop displacement path exhibited a decreased intensity of 2D peak. The results of SEM

  15. Interaction Between Graphene-Coated SiC Single Crystal and Liquid Copper

    Science.gov (United States)

    Homa, M.; Sobczak, N.; Sobczak, J. J.; Kudyba, A.; Bruzda, G.; Nowak, R.; Pietrzak, K.; Chmielewski, M.; Strupiński, W.

    2018-04-01

    The wettability of graphene-coated SiC single crystal (CGn/SiCsc) by liquid Cu (99.99%) was investigated by a sessile drop method in vacuum conditions at temperature of 1100 °C. The graphene layer was produced via a chemical vapor deposition routine using 4H-SiC single crystal cut out from 6″ wafer. A dispensed drop technique combined with a non-contact heating of a couple of materials was applied. The Cu drop was squeezed from a graphite capillary and deposited on the substrate directly in a vacuum chamber. The first Cu drop did not wet the CGn/SiCsc substrate and showed a lack of adhesion to the substrate: the falling Cu drop only touched the substrate forming a contact angle of θ 0 = 121° and then immediately rolled like a ball along the substrate surface. After settling near the edge of the substrate in about 0.15 s, the Cu drop formed an asymmetric shape with the right and left contact angles of different values (θ R = 86° and θ L = 70°, respectively), while in the next 30 min, θ R and θ L achieved the same final value of 52°. The second Cu drop was put down on the displacement path of the first drop, and immediately after the deposition, it also did not wet the substrate (θ = 123°). This drop kept symmetry and the primary position, but its wetting behavior was unusual: both θ R and θ L decreased in 17 min to the value of 23° and next, they increased to a final value of 65°. Visual observations revealed a presence of 2.5-mm-thick interfacial phase layer reactively formed under the second drop. Scanning electron microscopy (SEM) investigations revealed the presence of carbon-enriched precipitates on the top surface of the first Cu drop. These precipitates were identified by the Raman spectroscopy as double-layer graphene. The Raman spectrum taken from the substrate far from the drop revealed the presence of graphene, while that obtained from the first drop displacement path exhibited a decreased intensity of 2D peak. The results of SEM

  16. To Pack or Not to Pack? A Randomized Trial of Vaginal Packing After Vaginal Reconstructive Surgery.

    Science.gov (United States)

    Westermann, Lauren B; Crisp, Catrina C; Oakley, Susan H; Mazloomdoost, Donna; Kleeman, Steven D; Benbouajili, Janine M; Ghodsi, Vivian; Pauls, Rachel N

    2016-01-01

    Placement of vaginal packing after pelvic reconstructive surgery is common; however, little evidence exists to support the practice. Furthermore, patients have reported discomfort from the packs. We describe pain and satisfaction in women treated with and without vaginal packing. This institutional review board-approved randomized-controlled trial enrolled patients undergoing vaginal hysterectomy with prolapse repairs. The primary outcome was visual analog scales (VASs) for pain on postoperative day 1. Allocation to "packing" ("P") or "no-packing" ("NP") arms occurred intraoperatively at the end of surgery. Visual analog scales regarding pain and satisfaction were completed early on postoperative day 1 before packing removal. Visual analog scale scores for pain, satisfaction, and bother attributable to packing were recorded before discharge. All packing and perineal pads were weighed to calculate a "postoperative vaginal blood loss." Perioperative data were collected from the hospital record. Our sample size estimation required 74 subjects. Ninety-three women were enrolled. After exclusions, 77 were randomized (P, 37; NP, 40). No differences were found in surgical information, hemoglobin levels, or narcotic use between groups. However, "postoperative vaginal blood loss" was greater in packed subjects (P discharge (P, 35.0 vs NP, 40.0; P = 0.43] were not significantly different between treatment arms. Likewise, VAS scores for satisfaction before removal of packing (P, 81.0 vs NP, 90.0; P = 0.08] and before discharge (P, 90.0 vs NP, 90.5; P = 0.60] were not significantly different. Packed patients noted lower nursing verbal pain scores (P = 0.04) and used less ketorolac (P = 0.01). Bother from packing was low overall. Although there was no difference based on VAS, women receiving vaginal packing had lower nursing documented pain and used less ketorolac than packed women. Vaginal packing may provide benefit and can remain part of the surgical practice.

  17. Comparing side chain packing in soluble proteins, protein-protein interfaces, and transmembrane proteins.

    Science.gov (United States)

    Gaines, J C; Acebes, S; Virrueta, A; Butler, M; Regan, L; O'Hern, C S

    2018-05-01

    We compare side chain prediction and packing of core and non-core regions of soluble proteins, protein-protein interfaces, and transmembrane proteins. We first identified or created comparable databases of high-resolution crystal structures of these 3 protein classes. We show that the solvent-inaccessible cores of the 3 classes of proteins are equally densely packed. As a result, the side chains of core residues at protein-protein interfaces and in the membrane-exposed regions of transmembrane proteins can be predicted by the hard-sphere plus stereochemical constraint model with the same high prediction accuracies (>90%) as core residues in soluble proteins. We also find that for all 3 classes of proteins, as one moves away from the solvent-inaccessible core, the packing fraction decreases as the solvent accessibility increases. However, the side chain predictability remains high (80% within 30°) up to a relative solvent accessibility, rSASA≲0.3, for all 3 protein classes. Our results show that ≈40% of the interface regions in protein complexes are "core", that is, densely packed with side chain conformations that can be accurately predicted using the hard-sphere model. We propose packing fraction as a metric that can be used to distinguish real protein-protein interactions from designed, non-binding, decoys. Our results also show that cores of membrane proteins are the same as cores of soluble proteins. Thus, the computational methods we are developing for the analysis of the effect of hydrophobic core mutations in soluble proteins will be equally applicable to analyses of mutations in membrane proteins. © 2018 Wiley Periodicals, Inc.

  18. Packing C60 in Boron Nitride Nanotubes

    Science.gov (United States)

    Mickelson, W.; Aloni, S.; Han, Wei-Qiang; Cumings, John; Zettl, A.

    2003-04-01

    We have created insulated C60 nanowire by packing C60 molecules into the interior of insulating boron nitride nanotubes (BNNTs). For small-diameter BNNTs, the wire consists of a linear chain of C60 molecules. With increasing BNNT inner diameter, unusual C60 stacking configurations are obtained (including helical, hollow core, and incommensurate) that are unknown for bulk or thin-film forms of C60. C60 in BNNTs thus presents a model system for studying the properties of dimensionally constrained ``silo'' crystal structures. For the linear-chain case, we have fused the C60 molecules to form a single-walled carbon nanotube inside the insulating BNNT.

  19. Interaction of slow, highly charged ions with the surface of ionic crystals

    International Nuclear Information System (INIS)

    Heller, Rene

    2009-01-01

    In this thesis the creation of permanent nanostructures induced by the impact of very slow (v≤5 x 10 5 m/s) highly charged (q≤40) ions on the ionic crystal surfaces of CaF 2 and KBr is investigated. The systematic analysis of the samples surfaces by means of atomic force microscopy supplies information on the influence of the potential as well as the kinetic projectile energy on the process of structure creation. The individual impact of highly charged ions on the KBr(001) surface can initiate the creation of mono-atomic deep pit-like structures -nanopits- with a lateral size of a few 10 nm. The volume of these pits and the corresponding number of sputtered secondary particles show a linear dependence on the projectiles potential energy. For the onset of pit formation a kinetic energy dependent threshold in the potential energy E grenz pot (E kin ) could be identified. Based on the defect-mediated desorption by electrons and by including effects of defect agglomeration a consistent model for the process of pit formation was drawn. In this work the recently discovered creation of hillock-like structures by impact of highly charged ions on CaF 2 (111) surfaces could be verified for lowest kinetic energies (E kin ≤150 eV x q). For the first time the potential energy of impinging projectiles could be identified to be exclusively responsible for the creation of nanostructures. Furthermore, a shift of potential energy threshold for hillock formation was observed for very small projectile velocities. Within the framework of cooperation with the Vienna University of Technology simulations based on the inelastic thermal spike model were performed, which allowed to interlink the individual hillock formation with a local melting of the ionic lattice. The essential influence of electron emission during the interaction of the highly charged ions with the surface on the process of nanostructuring was taken into consideration by complementary investigations of the secondary

  20. Neutron-Phonon Interaction Studies in Copper, Zinc and Magnesium Single Crystals

    International Nuclear Information System (INIS)

    Maliszewski, E.; Sosnowski, J.; Blinowski, K.; Kozubowski, J.; Padlo, L.; Sledziewska, D.

    1963-01-01

    The phonon dispersion relations in copper single crystals has been studied by means of a triple-axis crystal neutron spectrometer. In the [100] direction the transversal branch, not reported in the papers of Cabie and Jacrot, has been found. This branch fits well to the recent data of sound velocity; however, it differs partly from the X-ray results of Jacobsen. For the longitudinal branch in the [100] direction the dispersion curve obtained by Cribier and Jacrot is lying well above the Jacobsen's curve, and the experimental points reported in the present paper support the results of Cribier and Jacrot. The phonon dispersion relations in zinc and magnesium single crystals has been studied using the cold neutron method and by means of a triple-axis crystal neutron spectrometer as well. The scattering surfaces in the [1010] plane were traced, the AT and AL branches found and the phonon dispersion relations in the [001] and [010] directions obtained. The results have been compared with those obtained by Johnson with X-rays. In the [001] direction the present results fit well lo Johnson's foe the AL branch. In the [010] direction for the AT branch a large discrepancy has been found between Johnson's and the present results. Some explanation of this discrepancy is given. Similar measurements in the same directions in magnesium single crystals are under way and will be reported. (author) [fr

  1. Fundamental problems on immiscibility, crystallization, and chemical interaction between stainless steel 304 and glasses for radioactivewaste glasses

    International Nuclear Information System (INIS)

    Inoue, Tadashi; Yokoyama, Hayaichi

    1982-01-01

    Immiscibility and crystallization, and chemical interaction with stainless steel, SUS 304, which is designed as a canister material, were investigated on non-radioactive glasses with simulated waste of 26.4 wt%. Although glasses whose initial color was black changed to yellow or yellow-brown by heat-treatment at 600 0 C, the change of color was hardly observed by the treatment at 850 0 C. Molybdenum oxide and molybdate were detected in all heat-treated glasses. It was deduced that the compounds were existing as meta-stable particle corresponding to immiscibility particle at 600 0 C and as stable crystallized particle at 850 0 C. The chemical interaction occurred at the interface between glasses and SUS 304, whose surface was attacked by boundary corrosion proceeding to uniform corrosion with increasing temperature and time. Chromium oxide layer was mainly formed in the region suffered chemical interaction. It was deduced that the chemical interaction was moderated due to the formation of protective layer, which mainly consisted of nickel oxide, at the same time as the formation of Cr 2 O 3 layer. (author)

  2. 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.

  3. ExactPack Documentation

    Energy Technology Data Exchange (ETDEWEB)

    Singleton, Robert Jr. [Los Alamos National Laboratory; Israel, Daniel M. [Los Alamos National Laboratory; Doebling, Scott William [Los Alamos National Laboratory; Woods, Charles Nathan [Los Alamos National Laboratory; Kaul, Ann [Los Alamos National Laboratory; Walter, John William Jr [Los Alamos National Laboratory; Rogers, Michael Lloyd [Los Alamos National Laboratory

    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.

  4. Packing Nonspherical Particles: All Shapes Are Not Created Equal

    Science.gov (United States)

    Torquato, Salvatore

    2012-02-01

    Over the past decade there has been increasing interest in the effects of particle shape on the characteristics of dense particle packings, since deviations from sphericity can lead to more realistic models of granular media, nanostructured materials, and tissue architecture. It is clear the that the broken rotational symmetry of a nonspherical particle is a crucial aspect in determining its resulting packing characteristics, but given the infinite variety of possible shapes (ellipsoids, superballs, regular and irregular polyhedra, etc.) it is desirable to formulate packing organizing principles based the particle shape. Such principles are beginning to be elucidated; see Refs. 1 and 2 and references therein. Depending upon whether the particle has central symmetry, inequivalent principle axes, and smooth or flat surfaces, we can describe the nature of its densest packing (which is typically periodic) as well as its disordered jammed states (which may or may not be isostatic). Changing the shape of a particle can dramatically alter its packing attributes. This tunability capability via particle shape could be used to tailor many-particle systems (e.g., colloids and granular media) to have designed crystal, liquid and glassy states. [4pt] [1] S. Torquato and F. H. Stillinger, ``Jammed Hard-Particle Packings: From Kepler to Bernal and Beyond," Rev. Modern Phys. 82, 2633 (2010). [0pt] [2] Y. Jiao and S. Torquato, Communication: ``A Packing of Truncated Tetrahedra That Nearly Fills All of Space and its Melting Properties," J. Chem. Phys. 135, 151101 (2011).

  5. Microstructure-sensitive Crystal Viscoplasticity for Ni-base Superalloys Targeting Long-term Creep-Fatigue Interaction Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Neu, Richard W.

    2017-09-30

    The aim of this project is to develop a microstructure-sensitive crystal viscoplasticity (CVP) model for single-crystal Ni-base superalloys to model the behavior of the material and components in the hot gas path sections of industrial gas turbines (IGT). Microstructure degradation associated with aging critical to predicting long-term creep-fatigue interactions will be embedded into the model through the γ' precipitate morphology evolution by coupling the coarsening drivers and kinetics into the constitutive equations of the CVP model. Model parameters will be determined using new experimental protocols that involve systematically artificially aging the alloy under different stress conditions to determine the relationship between the size and morphology g' precipitates on the creep and thermomechanical fatigue response.

  6. Microstructure-sensitive Crystal Viscoelasticity for Ni-base Superalloys Targeting Long-term Creep-Fatigue Interaction Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Neu, Richard W

    2016-09-30

    The aim of this project is to develop a microstructure-sensitive crystal viscoplasticity (CVP) model for single-crystal Ni-base superalloys to model the behavior of the material and components in the hot gas path sections of industrial gas turbines (IGT). Microstructure degradation associated with aging critical to predicting long-term creep-fatigue interactions will be embedded into the model through the γ' precipitate morphology evolution by coupling the coarsening drivers and kinetics into the constitutive equations of the CVP model. Model parameters will be determined using new experimental protocols that involve systematically artificially aging the alloy under different stress conditions to determine the relationship between the size and morphology g' precipitates on the creep and thermomechanical fatigue response.

  7. Flooding characteristics of Goodloe packing

    International Nuclear Information System (INIS)

    Begovich, J.M.; Watson, J.S.

    1976-08-01

    Experimental flooding data for the countercurrent flow of air and water in a 7.62-cm-diam glass column filled with Goodloe packing were compared with a correlation reported by the packing manufacturer. Flooding rates observed in this study were as low as one-half those predicted by the correlation. Rearranging the packing by inverting the column and removing some packing segments yielded results similar to the correlation for liquid-to-gas (L/G) mass flow rate ratios greater than 10, but the experimental flooding curve fell significantly below the correlation at lower L/G ratios. When the column was repacked with new packing, the results were essentially the same as those obtained in the inverted column. Thus, it is believed that a carefully packed column is more likely to yield flooding rates similar to those obtained in the new or inverted columns rather than rates predicted by the original correlation

  8. 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...

  9. Quantitative characterization of new supramolecular synthons involving fluorine atoms in the crystal structures of di- and tetrafluorinated benzamides.

    Science.gov (United States)

    Mondal, Pradip Kumar; Yadav, Hare Ram; Choudhury, Angshuman Roy; Chopra, Deepak

    2017-10-01

    Strong hydrogen bonds play a significant role in crystal packing. In particular, the involvement of interactions involving fluorine in controlling the crystal packing requires appropriate attention, especially in the presence of other strong hydrogen bonds. In the present study, a detailed quantitative assessment has been performed of the nature, energetics and topological properties derived from the electron density in model compounds based on fluorinated benzamides (a total of 46 fluorine-substituted benzamides containing multiple fluorine atoms) in the solid state. The primary motivation in the design of such molecules is to enhance the acidity of the interacting H atoms in the presence of an increasing number of F atoms on the molecular scaffold, resulting in increased propensity towards the formation of intermolecular interactions involving organic fluorine. This exercise has resulted in the identification of new and frequently occurring supramolecular synthons involving F atoms in the packing of molecules in the solid state. The energetics associated with short and directional intermolecular Csp 2 -H...F-Csp 2 interactions with significantly high electrostatic contributions is noteworthy, and the topological analysis reveals the bonding character of these ubiquitous interactions in crystal packing in addition to the presence of Csp 2 -F...F-Csp 2 contacts.

  10. Effect of different crystal faces on experimental interaction force and aggregation of hematite

    NARCIS (Netherlands)

    Hiemstra, T.; Riemsdijk, van W.H.

    1999-01-01

    Charging is a basic property of the solid/solution interface of minerals. The charging at different crystal faces depends on the surface chemical composition, that is, the type and number of proton-reactive surface groups. Atomic force microscopy has provided direct information on the pH-dependent

  11. Electron ion interactions in crystal channels: Collisions in ultra-dense electron media

    International Nuclear Information System (INIS)

    Datz, S.; Dittner, P.F.; Gomez del Campo, J.; Krause, H.F.; Rosseel, T.M.; Vane, C.R.

    1990-01-01

    Dielectronic excitation of H-like S, Ca and Ti is shown to occur in the dense electron gas of a crystal channel. Cross sections for collisional ionization of the short lived excited states can then be determined. Ionic excitation can also be achieved by resonant coherent excitation in which case specific m states can be excited for further study. 12 refs., 8 figs

  12. The study of the ion-crystal interaction by using the blocking technique for scattered recoils

    International Nuclear Information System (INIS)

    Karamyan, S.A.

    1989-01-01

    Experimental data are presented on the orientation effects observed in the fast heavy ion irradiated diamond, Si and Ge crystals by recording recoil nuclei. The volume capture of medium-weight nuclei to channeling has first been revealed and studied. Ion damaging power is systematized and the anomalously low damaging power is Xe ions is established. 18 refs.; 9 figs

  13. Magma crust interaction at Merapi volcano, Java Indonesia: insights from crystal isotope stratigraphy

    NARCIS (Netherlands)

    Chadwick, J.P.; Troll, V.R.; Ginibre, C.; Morgan, D.; Gertisser, R.; Waight, T.; Davidson, J.P.

    2007-01-01

    Recent basaltic andesite lavas from Merapi volcano contain abundant, complexly zoned, plagioclase phenocrysts, analysed here for their petrographic textures, major element composition and Sr isotope composition. Anorthite (An) content in individual crystals can vary by as much as 55 mol% (An

  14. Packing for food irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Chmielewski, A G [Institute of Nuclear Chemistry and Technology, Warsaw (Poland)

    2006-07-01

    Joint FAO/IAEA/WHO Expert Committee approved the use of radiation treatment of foods. Nowadays food packaging are mostly made of plastics, natural or synthetic, therefore effect of irradiation on these materials is crucial for packing engineering for food irradiation technology. By selecting the right polymer materials for food packaging it can be ensured that the critical elements of material and product performance are not compromised. When packaging materials are in contact with food at the time of irradiation that regulatory approvals sometimes apply. The review of the R-and-D and technical papers regarding material selection, testing and approval is presented in the report. The most information come from the USA where this subject is well elaborated, the International Atomic Energy Agency (IAEA) reports are reviewed as well. The report can be useful for scientists and food irradiation plants operators. (author)

  15. Packing for food irradiation

    International Nuclear Information System (INIS)

    Chmielewski, A.G.

    2006-01-01

    Joint FAO/IAEA/WHO Expert Committee approved the use of radiation treatment of foods. Nowadays food packaging are mostly made of plastics, natural or synthetic, therefore effect of irradiation on these materials is crucial for packing engineering for food irradiation technology. By selecting the right polymer materials for food packaging it can be ensured that the critical elements of material and product performance are not compromised. When packaging materials are in contact with food at the time of irradiation that regulatory approvals sometimes apply. The review of the R-and-D and technical papers regarding material selection, testing and approval is presented in the report. The most information come from the USA where this subject is well elaborated, the International Atomic Energy Agency (IAEA) reports are reviewed as well. The report can be useful for scientists and food irradiation plants operators. (author)

  16. 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.

  17. Interfacial Interaction in Anodic Aluminum Oxide Templates Modifies Morphology, Surface Area, and Crystallization of Polyamide-6 Nanofibers.

    Science.gov (United States)

    Xue, Junhui; Xu, Yizhuang; Jin, Zhaoxia

    2016-03-08

    Here, we demonstrated that, when the precipitation process of polyamide-6 (PA6) solution happens in cylindrical channels of an anodized aluminum oxide membrane (AAO), interface interactions between a solid surface, solvent, non-solvent, and PA6 will influence the obtained polymer nanostructures, resulting in complex morphologies, increased surface area, and crystallization changes. With the enhancing interaction of PA6 and the AAO surface, the morphology of PA6 nanostructures changes from solid nanofibers, mesoporous, to bamboo-like, while at the same time, metastable γ-phase domains increase in these PA6 nanostructures. Brunauer-Emmett-Teller (BET) surface areas of solid, bamboo-like, and mesoporous PA6 nanofibers rise from 16, 20.9, to 25 m(2)/g. This study shows that interfacial interaction in AAO template fabrication can be used in manipulating the morphology and crystallization of one-dimensional polymer nanostructures. It also provides us a simple and novel method to create porous PA6 nanofibers with a large surface area.

  18. Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactions.

    Science.gov (United States)

    Wen, Jin; Li, Wei; Chen, Shuang; Ma, Jing

    2016-08-17

    Surfaces modified with a functional molecular monolayer are essential for the fabrication of nano-scale electronics or machines with novel physical, chemical, and/or biological properties. Theoretical simulation based on advanced quantum chemical and classical models is at present a necessary tool in the development, design, and understanding of the interfacial nanostructure. The nanoscale surface morphology, growth processes, and functions are controlled by not only the electronic structures (molecular energy levels, dipole moments, polarizabilities, and optical properties) of building units but also the subtle balance between intermolecular and interfacial interactions. The switchable surfaces are also constructed by introducing stimuli-responsive units like azobenzene derivatives. To bridge the gap between experiments and theoretical models, opportunities and challenges for future development of modelling of ferroelectricity, entropy, and chemical reactions of surface-supported monolayers are also addressed. Theoretical simulations will allow us to obtain important and detailed information about the structure and dynamics of monolayer modified interfaces, which will guide the rational design and optimization of dynamic interfaces to meet challenges of controlling optical, electrical, and biological functions.

  19. Theory of the Influence of Phonon-Phonon and Electron-Phonon Interactions on the Scattering of Neutrons by Crystals

    International Nuclear Information System (INIS)

    Kokkedee, J.J.J.

    1963-01-01

    As predicted by harmonic theory the coherent inelastic spectrums of neutrons, scattered by a single, non-conducting crystal, for a particular angle of scattering consists of a number of delta-function peaks superposed on a continuous background. The peaks correspond to one-phonon processes in which one phonon is absorbed or emitted by the neutron; the background arises from multi-phonon processes. When anharmonic forces (phonon-phonon interactions) are present, the delta-function peaks are broadened into finite peaks, while their central frequencies are shifted with respect to the harmonic values. In the case of a metal there is in addition to phonon-phonon interactions an interaction between phonons and conduction electrons, which also gives a contribution to the displacement and broadening oftheone-phononpeaks. Continuing earlier work of Van Hove (sho considered the relatively simple case of a non-conductin crystal in its ground state (T = 0 o K) ), we have studied the shifts and widths of the scattering peaks as a 'result of the above-mentioned interactions by means of many particle perturbation theory, making extensive use of diagram techniques. Prerequisite to the entire discussion is the assumption that, independent of the strength of the interactions, the width of each peak is small compared to the value of the frequency at its centre; only then the peaks can be considered as being well defined with respect to the background to higher order in the interactions. This condition is expected to be fulfilled for temperatures which are not too high and values of the phonon wave vector which are not too large. Our procedure yields closed formulae for the partial scattering function describing the peaks, which can be evaluated to arbitrarily high accuracy. In particular an expansion for calculating the line shift and line width in powers of u/d and in terms of simple connected diagrams is obtained (u is an average atomic or ionic displacement, d is the smallest

  20. Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors

    KAUST Repository

    Ryno, Sean

    2016-05-16

    The polarizable environment surrounding charge carriers in organic semiconductors impacts the efficiency of the charge transport process. Here, we consider two representative organic semiconductors, tetracene and rubrene, and evaluate their polarization energies in the bulk and at the organic-vacuum interface using a polarizable force field that accounts for induced-dipole and quadrupole interactions. Though both oligoacenes pack in a herringbone motif, the tetraphenyl substituents on the tetracene backbone of rubrene alter greatly the nature of the packing. The resulting change in relative orientations of neighboring molecules is found to reduce the bulk polarization energy of holes in rubrene by some 0.3 eV when compared to tetracene. The consideration of model organic-vacuum interfaces highlights the significant variation in the electrostatic environment for a charge carrier at a surface although the net change in polarization energy is small; interestingly, the environment of a charge even just one layer removed from the surface can be viewed already as representative of the bulk. Overall, it is found that in these herringbone-type layered crystals the polarization energy has a much stronger dependence on the intralayer packing density than interlayer packing density.

  1. Efficient parametric interactions in a low loss GaInP photonic crystal waveguide

    DEFF Research Database (Denmark)

    Cestier, I.; Willinger, A.; Colman, Pierre

    2011-01-01

    We describe time domain characterizations of dynamic four-wave mixing in a low loss modified W1 GaInP photonic crystal waveguide. Using 32 ps wide pump pulses with peak powers of up to 1:1W we achieved a very large conversion efficiency of ?6:8 dB as well as a 1:3 dB parametric gain experienced...

  2. Interaction of dislocations and point defects in high-purity molybdenum single crystals

    International Nuclear Information System (INIS)

    Polotskij, I.G.; Benieva, T.Ya.; Golub, T.V.

    1975-01-01

    The effect of the interstitial atoms distribution on dislocations mobility in extra pure molybdenum is studied. The amplitude relationships of the internal fraction were measured, which makes it possible to record energy dissipation associated with dislocation mobility in conditions of microdeformation. It was established that single crystals of extra pure molybdenum subjected to minor plastic deformation (1%) are characterized by high internal friction, which depends on the degree of crystall purification with regard to interstitial admixtures. Annealing at temperatures of 200 - 500 deg reduces the total level of damping and causes appearance of a sharp amplitude relationship. In this case, the reduction of damping is associated with diffusion of the interstitial atoms towards the dislocation line and its fixation. The irreversible nature of the internal friction amplitude relationship after development of high deformation amplitudes is explained by micro-plastic deformation processes. The amplitude. of deformation, after which the internal friction becomes irreversible, increases with the increase of the annealing temperature. The damping-deformation hysteresis reaches its maximum value after heat treatment at middle tempetatures. With the increase of the annealing temperature, the hysteresis becomes less. Thermal activation causes displacement of the critical amplitude corresponding to production of the delta-epsilon hysteresis to the region of lower values. Using the Pagen, Pare and Goben theory the amplitude-dependent internal friction data have been employed for calculation of the activation volume values which characterize the initial stages of plastic flow in extra pure single crystals of molybdenum

  3. Random packing of digitized particles

    NARCIS (Netherlands)

    Korte, de A.C.J.; Brouwers, H.J.H.

    2013-01-01

    The random packing of regularly and irregularly shaped particles has been studied extensively. Within this paper, packing is studied from the perspective of digitized particles. These digitized particles are developed for and used in cellular automata systems, which are employed for the simple

  4. Random packing of digitized particles

    NARCIS (Netherlands)

    de Korte, A.C.J.; Brouwers, Jos

    2012-01-01

    The random packing of regularly and irregularly shaped particles has been studied extensively. Within this paper, packing is studied from the perspective of digitized particles. These digitized particles are developed for and used in cellular automata systems, which are employed for the simple

  5. BNGS B valve packing program

    International Nuclear Information System (INIS)

    Cumming, D.

    1995-01-01

    The Bruce B Valve Packing Program began in 1987. The early history and development were presented at the 1992 International CANDU Maintenance conference. This presentation covers the evolution of the Bruce B Valve Packing Program over the period 1992 to 1995. (author)

  6. 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...... that is based on a relaxed placement principle. The heuristic starts with a random overlapping placement of items and large container dimensions. From the overlapping placement overlap is reduced iteratively until a non-overlapping placement is found and a new problem is solved with a smaller container size...... of this heuristic are among the best published in the literature both for two- and three-dimensional strip-packing problems for irregular shapes. In the third paper, we introduce a heuristic for two- and three-dimensional rectangular knapsack packing problems. The two-dimensional heuristic uses the sequence pair...

  7. A new strategy for imaging biomolecular events through interactions between liquid crystals and oil-in-water emulsions.

    Science.gov (United States)

    Hu, Qiong-Zheng; Jang, Chang-Hyun

    2012-11-21

    In this study, we demonstrate a new strategy to image biomolecular events through interactions between liquid crystals (LCs) and oil-in-water emulsions. The optical response had a dark appearance when a nematic LC, 4-cyano-4'-pentylbiphenyl (5CB), is in contact with emulsion droplets of glyceryl trioleate (GT). In contrast, the optical response had a bright appearance when 5CB is in contact with GT emulsions decorated with surfactants such as sodium oleate. Since lipase can hydrolyze GT and produce oleic acid, the optical response also displays a bright appearance after 5CB has been in contact with a mixture of lipase and GT emulsions. These results indicate the feasibility of monitoring biomolecular events through interactions between LCs and oil-in-water emulsions.

  8. Interaction of Pd single atoms with different CeO2 crystal planes: A first-principles study

    Science.gov (United States)

    He, Bingling; Wang, Jinlong; Ma, Dongwei; Tian, Zhixue; Jiang, Lijuan; Xu, Yan; Cheng, Sujun

    2018-03-01

    The adsorption of single Pd atoms on the various CeO2 surfaces, including (111), (110), and (100), has been studied based on the first-principles calculations. It is found that, according to the calculated adsorption energy, interaction strength between Pd and the three CeO2 surfaces follows the order of (100) > (110) > (111). Interestingly, the effect of the electron localization on the surface Ce ions due to the Pd adsorption on its adsorption stability is more significant for the (110) surface than that for the (111) and (100) surfaces. We also find that the formal oxidation states of Pd0, Pdδ+ (δ < 1) and Pd1+ may appear on the CeO2 (111) surface, and Pdδ+ (δ < 1) and Pd1+ could coexist on the CeO2 (100) surfaces. However, under suitable conditions the CeO2 (110) surface may be covered with Pd2+ ions. Present theoretical results clearly suggest that the interaction between Pd and CeO2 nanocrystals significantly depends on the crystal planes of CeO2. It is expected that our study will give useful insights into the effect of CeO2 crystal plane on the physicochemical and catalytic properties of CeO2 supported Pd catalyst.

  9. cellPACK: a virtual mesoscope to model and visualize structural systems biology.

    Science.gov (United States)

    Johnson, Graham T; Autin, Ludovic; Al-Alusi, Mostafa; Goodsell, David S; Sanner, Michel F; Olson, Arthur J

    2015-01-01

    cellPACK assembles computational models of the biological mesoscale, an intermediate scale (10-100 nm) between molecular and cellular biology scales. cellPACK's modular architecture unites existing and novel packing algorithms to generate, visualize and analyze comprehensive three-dimensional models of complex biological environments that integrate data from multiple experimental systems biology and structural biology sources. cellPACK is available as open-source code, with tools for validation of models and with 'recipes' and models for five biological systems: blood plasma, cytoplasm, synaptic vesicles, HIV and a mycoplasma cell. We have applied cellPACK to model distributions of HIV envelope protein to test several hypotheses for consistency with experimental observations. Biologists, educators and outreach specialists can interact with cellPACK models, develop new recipes and perform packing experiments through scripting and graphical user interfaces at http://cellPACK.org/.

  10. Nasal packing with ventilated nasal packs; a comparison with traditional vaseline nasal pack

    International Nuclear Information System (INIS)

    Alam, J.; Siddiqui, M.W.; Abbas, A.; Sami, M.; Ayub, Z.

    2017-01-01

    To compare the benefits of ventilated nasal packing with traditional vaseline guaze nasal packing. Study Design: Randomized controlled trial. Place and Duration of Study: This study was conducted at CMH Multan, from Jun 2014 to Dec 2014. Material and Methods: In this study, sample size of 80 patients was calculated using WHO calculator. Patients were divided in two groups using lottery method endotracheal tube and piece of surgical glove filled with ribbon guaze was utilized for fabricated ventilated nasal pack and compared with traditional nasal packs. Nasal obstruction and sleep disturbance were studied at eight hours and twenty-four hours following surgery using visual analog scale. Results: Mean nasal obstruction with ventilated nasal pack was 45.62 +- 6.17 and with Vaseline nasal pack was 77.67 +- 4.85 which was statistically significant (p=0.001) in both the groups. Mean sleep disturbance in both the groups was 46.32 +- 5.23 and 68.75 +- 2.70 respectively which was statistically significant (p=0.001) in both the groups. Conclusion: Patients with ventilated nasal packs were found to have better tolerance to nasal packs due to less nasal obstruction and sleep disturbance

  11. Protein-detergent interactions in single crystals of membrane proteins studied by neutron crystallography

    International Nuclear Information System (INIS)

    Timmins, P.A.; Pebay-Peyroula, E.

    1994-01-01

    The detergent micelles surrounding membrane protein molecules in single crystals can be investigated using neutron crystallography combined with H 2 O/D 2 O contrast variation. If the protein structure is known then the contrast variation method allows phases to be determined at a contrast where the detergent dominates the scattering. The application of various constraints allows the resulting scattering length density map to be realistically modeled. The method has been applied to two different forms of the membrane protein porin. In one case both hydrogenated and partially deuterated protein were used, allowing the head group and tail to be distinguished

  12. Protein-detergent interactions in single crystals of membrane proteins studied by neutron crystallography

    Energy Technology Data Exchange (ETDEWEB)

    Timmins, P.A. [ILL, Grenoble (France); Pebay-Peyroula, E. [IBS-UJF Grenoble (France)

    1994-12-31

    The detergent micelles surrounding membrane protein molecules in single crystals can be investigated using neutron crystallography combined with H{sub 2}O/D{sub 2}O contrast variation. If the protein structure is known then the contrast variation method allows phases to be determined at a contrast where the detergent dominates the scattering. The application of various constraints allows the resulting scattering length density map to be realistically modeled. The method has been applied to two different forms of the membrane protein porin. In one case both hydrogenated and partially deuterated protein were used, allowing the head group and tail to be distinguished.

  13. Phase-field-crystal model for magnetocrystalline interactions in isotropic ferromagnetic solids

    Science.gov (United States)

    Faghihi, Niloufar; Provatas, Nikolas; Elder, K. R.; Grant, Martin; Karttunen, Mikko

    2013-09-01

    An isotropic magnetoelastic phase-field-crystal model to study the relation between morphological structure and magnetic properties of pure ferromagnetic solids is introduced. Analytic calculations in two dimensions were used to determine the phase diagram and obtain the relationship between elastic strains and magnetization. Time-dependent numerical simulations in two dimensions were used to demonstrate the effect of grain boundaries on the formation of magnetic domains. It was shown that the grain boundaries act as nucleating sites for domains of reverse magnetization. Finally, we derive a relation for coercivity versus grain misorientation in the isotropic limit.

  14. School meal sociality or lunch pack individualism?

    DEFF Research Database (Denmark)

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

    2015-01-01

    the social life of a school class, and how these arrangements involve strategies of both inclusion and exclusion. Two types of school meals are compared in the intervention study: a hot meal based on Nordic ingredients and the normal Danish school meal arrangement in which children bring lunch packs...... 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....

  15. Enabling Microliquid Chromatography by Microbead Packing of Microchannels

    Science.gov (United States)

    Balvin, Manuel; Zheng, Yun

    2014-01-01

    The microbead packing is the critical element required in the success of on-chip microfabrication of critical microfluidic components for in-situ analysis and detection of chiral amino acids. In order for microliquid chromatography to occur, there must be a stationary phase medium within the microchannel that interacts with the analytes present within flowing fluid. The stationary phase media are the microbeads packed by the process discussed in this work. The purpose of the microliquid chromatography is to provide a lightweight, low-volume, and low-power element to separate amino acids and their chiral partners efficiently to understand better the origin of life. In order to densely pack microbeads into the microchannels, a liquid slurry of microbeads was created. Microbeads were extracted from a commercially available high-performance liquid chromatography column. The silica beads extracted were 5 microns in diameter, and had surface coating of phenyl-hexyl. These microbeads were mixed with a 200- proof ethanol solution to create a microbead slurry with the right viscosity for packing. A microfilter is placed at the outlet via of the microchannel and the slurry is injected, then withdrawn across a filter using modified syringes. After each injection, the channel is flushed with ethanol to enhance packing. This cycle is repeated numerous times to allow for a tightly packed channel of microbeads. Typical microbead packing occurs in the macroscale into tubes or channels by using highly pressurized systems. Moreover, these channels are typically long and straight without any turns or curves. On the other hand, this method of microbead packing is completed within a microchannel 75 micrometers in diameter. Moreover, the microbead packing is completed into a serpentine type microchannel, such that it maximizes microchannel length within a microchip. Doing so enhances the interactions of the analytes with the microbeads to separate efficiently amino acids and amino acid

  16. Dipolar interaction induced band gaps and flat modes in surface-modulated magnonic crystals

    Science.gov (United States)

    Gallardo, R. A.; Schneider, T.; Roldán-Molina, A.; Langer, M.; Fassbender, J.; Lenz, K.; Lindner, J.; Landeros, P.

    2018-04-01

    Theoretical results for the magnetization dynamics of a magnonic crystal formed by grooves on the surface of a ferromagnetic film, called a surface-modulated magnonic crystal, are presented. For such a system, the role of the periodic dipolar field induced by the geometrical modulation is addressed by using the plane-wave method. The results reveal that, under the increasing of the depth of the grooves, zones with magnetizing and demagnetizing fields act on the system in such a way that magnonic band gaps are observed in both Damon-Eshbach and backward volume geometries. Particularly, in the backward volume configuration, high-frequency band gaps and low-frequency flat modes are obtained. By taking into account the properties of the internal field induced by the grooves, the flattening of the modes and their shift towards low frequencies are discussed and explained. To test the validity of the model, the theoretical results of this work are confirmed by micromagnetic simulations, and good agreement between both methods is achieved. The theoretical model allows for a detailed understanding of the physics underlying these kinds of systems, thereby providing an outlook for potential applications on magnonic devices.

  17. σ-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures

    Directory of Open Access Journals (Sweden)

    Peter Politzer

    2014-02-01

    Full Text Available Covalently-bonded atoms of Groups IV–VII tend to have anisotropic charge distributions, the electronic densities being less on the extensions of the bonds (σ-holes than in the intervening regions. These σ-holes often give rise to positive electrostatic potentials through which the atom can interact attractively and highly directionally with negative sites (e.g., lone pairs, π electrons and anions, forming noncovalent complexes. For Group VII this is called “halogen bonding” and has been widely studied both computationally and experimentally. For Groups IV–VI, it is only since 2007 that positive σ-holes have been recognized as explaining many noncovalent interactions that have in some instances long been known experimentally. There is considerable experimental evidence for such interactions involving groups IV and VI, particularly in the form of surveys of crystal structures. However we have found less extensive evidence for Group V. Accordingly we have now conducted a survey of the Cambridge Structural Database for crystalline close contacts of trivalent nitrogen, phosphorus and arsenic with six different types of electronegative atoms in neighboring molecules. We have found numerous close contacts that fit the criteria for σ-hole interactions. Some of these are discussed in detail; in two instances, computed molecular electrostatic potentials are presented.

  18. The crystal structure of the Dachshund domain of human SnoN reveals flexibility in the putative protein interaction surface.

    Directory of Open Access Journals (Sweden)

    Tomas Nyman

    2010-09-01

    Full Text Available The human SnoN is an oncoprotein that interacts with several transcription-regulatory proteins such as the histone-deacetylase, N-CoR containing co-repressor complex and Smad proteins. This study presents the crystal structure of the Dachshund homology domain of human SnoN. The structure reveals a groove composed of conserved residues with characteristic properties of a protein-interaction surface. A comparison of the 12 monomers in the asymmetric unit reveals the presence of two major conformations: an open conformation with a well accessible groove and a tight conformation with a less accessible groove. The variability in the backbone between the open and the tight conformations matches the differences seen in previously determined structures of individual Dachshund homology domains, suggesting a general plasticity within this fold family. The flexibility observed in the putative protein binding groove may enable SnoN to recognize multiple interaction partners.This article can also be viewed as an enhanced version in which the text of the article is integrated with interactive 3D representations and animated transitions. Please note that a web plugin is required to access this enhanced functionality. Instructions for the installation and use of the web plugin are available in Text S1.

  19. 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...

  20. 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...

  1. New iodine filter pack design

    International Nuclear Information System (INIS)

    Blackbee, B.A.

    1977-10-01

    To enable Naval Emergency Monitoring Teams to fulfil their role in the field it was necessary to locate or design a replacement filter pack for the collection of radioactive iodine air samples. Collaboration with the Berkeley Laboratories of the Central Electricity Generating Board provided the necessary starting point for a suitable type of package. Further development by NGTE (West Drayton) yielded the improved filter pack which is the subject of this memorandum. (author)

  2. 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.

  3. A unified picture of the crystal structures of metals

    International Nuclear Information System (INIS)

    Soederlind, P.; Eriksson, O.; Johansson, B.; Wills, J.M.; Boring, A.M.

    1995-01-01

    The crystal structures of the light actinides have intrigued physicists and chemists for several decades. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic 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 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 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. (author)

  4. Crystal structure of an intermolecular 2:1 complex between adenine and thymine. Evidence for both Hoogsteen and 'quasi-Watson-Crick' interactions.

    Science.gov (United States)

    Chandrasekhar, Sosale; Naik, Tangali R Ravikumar; Nayak, Susanta K; Row, Tayur N Guru

    2010-06-15

    The titled complex, obtained by co-crystallization (EtOH/25 degrees C), is apparently the only known complex of the free bases. Its crystal structure, as determined by X-ray diffraction at both 90 K and 313 K, showed that one A-T pair involves a Hoogsteen interaction, and the other a Watson-Crick interaction but only with respect to the adenine unit. The absence of a clear-cut Watson-Crick base pair raises intriguing questions about the basis of the DNA double helix. Copyright 2010 Elsevier Ltd. All rights reserved.

  5. Helium interaction with vacancy-type defects created in silicon carbide single crystal

    Science.gov (United States)

    Linez, F.; Gilabert, E.; Debelle, A.; Desgardin, P.; Barthe, M.-F.

    2013-05-01

    Generation of He bubbles or cavities in silicon carbide is an important issue for the use of this material in nuclear and electronic applications. To understand the mechanisms prior to the growth of these structures, an atomic-scale study has been conducted. 6H-SiC single crystals have been implanted with 50 keV-He ions at 2 × 1014 and 1015 cm-2 and successively annealed at various temperatures from 150 to 1400 °C. After each annealing, the defect distributions in the samples have been probed by positron annihilation spectroscopy. Four main evolution stages have been evidenced for the two investigated implantation fluences: at (1) 400 °C for both fluences, (2) at 850 °C for the low fluence and 950 °C for the high one, (3) at 950 °C for the low fluence and 1050 °C for the high one and (4) at 1300 °C for both fluences. The perfect correlation between the positron annihilation spectroscopy and the thermodesorption measurements has highlighted the He involvement in the first two stages corresponding respectively to its trapping by irradiation-induced divacancies and the detrapping from various vacancy-type defects generated by agglomeration processes.

  6. Helium interaction with vacancy-type defects created in silicon carbide single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Linez, F., E-mail: florence.linez@aalto.fi [CEMHTI CNRS, 3A rue de la Férollerie, 45071 Orléans (France); Gilabert, E. [CENBG, U.R.A. 451 CNRS, Université de Bordeaux I, BP120, Le Haut Vigneau, 33175 Gradignan Cedex (France); Debelle, A. [CSNSM, Univ. Paris-Sud, CNRS-IN2P3, 91405 Orsay Campus (France); Desgardin, P.; Barthe, M.-F. [CEMHTI CNRS, 3A rue de la Férollerie, 45071 Orléans (France)

    2013-05-15

    Generation of He bubbles or cavities in silicon carbide is an important issue for the use of this material in nuclear and electronic applications. To understand the mechanisms prior to the growth of these structures, an atomic-scale study has been conducted. 6H–SiC single crystals have been implanted with 50 keV-He ions at 2 × 10{sup 14} and 10{sup 15} cm{sup −2} and successively annealed at various temperatures from 150 to 1400 °C. After each annealing, the defect distributions in the samples have been probed by positron annihilation spectroscopy. Four main evolution stages have been evidenced for the two investigated implantation fluences: at (1) 400 °C for both fluences, (2) at 850 °C for the low fluence and 950 °C for the high one, (3) at 950 °C for the low fluence and 1050 °C for the high one and (4) at 1300 °C for both fluences. The perfect correlation between the positron annihilation spectroscopy and the thermodesorption measurements has highlighted the He involvement in the first two stages corresponding respectively to its trapping by irradiation-induced divacancies and the detrapping from various vacancy-type defects generated by agglomeration processes.

  7. Nature of weak inter- and intramolecular interactions in crystals. Communication 5. Interactions Na...H-B in a crystal of sodium salt of charge compensated nido-carborane [9-SMe2-7,8-C2B9H10]-

    International Nuclear Information System (INIS)

    Lysenko, K.A.; Golovanov, D.G.; Meshcheryakov, V.I.; Kudinov, A.R.; Antipin, M.Yu.

    2005-01-01

    The character of electron density distribution in the C 2 B 3 open face, the influence of the SMe 2 group on the character of electron density distribution, and the nature of the sodium-anion interaction were studied based on the data of high-resolution X-ray diffraction study of crystals of the sodium salt of charge-compensated nido-carborane [9-SMe 2 -7,8- C 2 B 9 H 10 ] - and quantum-chemical calculations for the Na...H-B-bonded dimer, the isolated [9-SMe 2 -7,8-C 2 B 9 H 10 ] - anion, and the [7,8-C 2 B 9 H 10 ] 2- dianion. The character of electron density distribution in the C 2 B 3 open face is analogous to the electron distribution in the cyclopentadienyl ligand. In nido-carborane, a substantial charge redistribution takes place compared to that observed in the closo analogs. The topological analysis of the electron density distribution function demonstrated that the cation-anion interactions are determined predominantly by Na...H-B contacts. The total energy of these contacts in the {[9-SMe 2 -7,8-C 2 B 9 H 10 ]Na(thf) 2 } 2 dimer estimated from X-ray diffraction data is 11.74 kcal mol -1 [ru

  8. Interaction of two counterpropagating waves in a Ca:Ga:Bi12TiO20 crystal upon photoinduced absorption of light

    International Nuclear Information System (INIS)

    Mart'yanov, A G; Ageev, E Yu; Shandarov, S M; Mandel', A E; Bochanova, N V; Ivanova, N V; Kargin, Yu F; Volkov, V V; Egorysheva, A V; Shepelevich, V V

    2003-01-01

    It is shown that the interaction of counterpropagating coherent light beams at a wavelength of 633 nm in a Bi 12 TiO 20 :Ca:Ga crystal leads to the formation of a holographic reflection grating, which is a combination of phase and amplitude components related to photoinduced perturbations of the refractive index and absorption coefficient of the crystal. The formation of the grating is accompanied by a photoinduced decrease in the absorption coefficient of light Δα by -0.07 cm -1 . Photoinduced bleaching of the crystal occurs when the crystal is exposed to incoherent radiation at 600 nm (Δα= -0.12 cm -1 ), while an increase in absorption is observed upon irradiation at 570 nm. (nonlinear optical phenomena)

  9. Crystal structure of bis(N,N,N′,N′-tetramethylguanidinium tetrachloridocuprate(II

    Directory of Open Access Journals (Sweden)

    Mamadou Ndiaye

    2016-07-01

    Full Text Available In the structure of the title salt, (C5H14N32[CuCl4], the CuII atom in the anion lies on a twofold rotation axis. The tetrachloridocuprate(II anion adopts a flattened tetrahedral coordination environment and interacts electrostatically with the tetramethylguanidinium cation. The crystal packing is additionally consolidated through N—H...Cl and C—H...Cl hydrogen bonds, resulting in a three-dimensional network structure.

  10. The role of lipids and salts in two-dimensional crystallization of the glycine-betaine transporter BetP from Corynebacterium glutamicum

    DEFF Research Database (Denmark)

    Tsai, Ching-Ju; Ejsing, Christer S.; Shevchenko, Andrej

    2007-01-01

    The osmoregulated and chill-sensitive glycine-betaine transporter (BetP) from Corynebacterium glutamicum was reconstituted into lipids to form two-dimensional (2D) crystals. The sensitivity of BetP partly bases on its interaction with lipids. Here we demonstrate that lipids and salts influence...... crystal morphology and crystallinity of a C-terminally truncated BetP. The salt type and concentration during crystallization determined whether crystals grew in the form of planar-tubes, sheets or vesicles, while the lipid type influenced crystal packing and order. Three different lipid preparations...... for 2D crystallization were compared. Only the use of lipids extracted from C. glutamicum cells led to the formation of large, well-ordered crystalline areas. To understand the lipid-derived influence on crystallinity, lipid extracts from different stages of the crystallization process were analyzed...

  11. Crystal structure of Agaricus bisporus mushroom tyrosinase: identity of the tetramer subunits and interaction with tropolone.

    Science.gov (United States)

    Ismaya, Wangsa T; Rozeboom, Henriëtte J; Weijn, Amrah; Mes, Jurriaan J; Fusetti, Fabrizia; Wichers, Harry J; Dijkstra, Bauke W

    2011-06-21

    Tyrosinase catalyzes the conversion of phenolic compounds into their quinone derivatives, which are precursors for the formation of melanin, a ubiquitous pigment in living organisms. Because of its importance for browning reactions in the food industry, the tyrosinase from the mushroom Agaricus bisporus has been investigated in depth. In previous studies the tyrosinase enzyme complex was shown to be a H(2)L(2) tetramer, but no clues were obtained of the identities of the subunits, their mode of association, and the 3D structure of the complex. Here we unravel this tetramer at the molecular level. Its 2.3 Å resolution crystal structure is the first structure of the full fungal tyrosinase complex. The complex comprises two H subunits of ∼392 residues and two L subunits of ∼150 residues. The H subunit originates from the ppo3 gene and has a fold similar to other tyrosinases, but it is ∼100 residues larger. The L subunit appeared to be the product of orf239342 and has a lectin-like fold. The H subunit contains a binuclear copper-binding site in the deoxy-state, in which three histidine residues coordinate each copper ion. The side chains of these histidines have their orientation fixed by hydrogen bonds or, in the case of His85, by a thioether bridge with the side chain of Cys83. The specific tyrosinase inhibitor tropolone forms a pre-Michaelis complex with the enzyme. It binds near the binuclear copper site without directly coordinating the copper ions. The function of the ORF239342 subunits is not known. Carbohydrate binding sites identified in other lectins are not conserved in ORF239342, and the subunits are over 25 Å away from the active site, making a role in activity unlikely. The structures explain how calcium ions stabilize the tetrameric state of the enzyme.

  12. Crystal structures of 4-chloropyridine-2-carbonitrile and 6-chloropyridine-2-carbonitrile exhibit different intermolecular π-stacking, C—H...Nnitrile and C—H...Npyridine interactions

    Directory of Open Access Journals (Sweden)

    Matthew J. Montgomery

    2015-07-01

    Full Text Available The two title compounds are isomers of C6H3ClN2 containing a pyridine ring, a nitrile group, and a chloro substituent. The molecules of each compound pack together in the solid state with offset face-to-face π-stacking, and intermolecular C—H...Nnitrile and C—H...Npyridine interactions. 4-Chloropyridine-2-carbonitrile, (I, exhibits pairwise centrosymmetric head-to-head C—H...Nnitrile and C—H...Npyridine interactions, forming one-dimensional chains, which are π-stacked in an offset face-to-face fashion. The intermolecular packing of the isomeric 6-chloropyridine-2-carbonitrile, (II, which differs only in the position of the chloro substituent on the pyridine ring, exhibits head-to-tail C—H...Nnitrile and C—H...Npyridine interactions, forming two-dimensional sheets which are π-stacked in an offset face-to-face fashion. In contrast to (I, the offset face-to-face π-stacking in (II is formed between molecules with alternating orientations of the chloro and nitrile substituents.

  13. Crystal structure of (E)-3-fluoro-N-((5-nitrothiophen-2-yl)methylene)aniline

    Energy Technology Data Exchange (ETDEWEB)

    Karataş, Şadiye; Tanak, Hasan, E-mail: hasantanak@gmail.com [Amasya University, Department of Physics, Faculty of Arts and Sciences (Turkey); Ağar, Ayşen Alaman [Ondokuz Mayıs University, Department of Chemistry, Faculty of Arts and Sciences (Turkey)

    2016-05-15

    The structure of the title compound C{sub 11}H{sub 7}FN{sub 2}O{sub 2}S was characterized by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2{sub 1}/n with Z = 12, i.e. with three molecules in asymmetric unit. The molecules are not planar: the dihedral angles between the planes of thiophene and the benzene rings are 42.3(3)°, 42.0(3)°, and 48.9(2)°. In the crystal, intermolecular C–H···F interactions link the molecules through R{sub 2}{sup 2} (14) ring motif. The crystal packing is also stabilized by π···π interactions.

  14. Nonlinear coherent structures in granular crystals

    Science.gov (United States)

    Chong, C.; Porter, Mason A.; Kevrekidis, P. G.; Daraio, C.

    2017-10-01

    The study of granular crystals, which are nonlinear metamaterials that consist of closely packed arrays of particles that interact elastically, is a vibrant area of research that combines ideas from disciplines such as materials science, nonlinear dynamics, and condensed-matter physics. Granular crystals exploit geometrical nonlinearities in their constitutive microstructure to produce properties (such as tunability and energy localization) that are not conventional to engineering materials and linear devices. In this topical review, we focus on recent experimental, computational, and theoretical results on nonlinear coherent structures in granular crystals. Such structures—which include traveling solitary waves, dispersive shock waves, and discrete breathers—have fascinating dynamics, including a diversity of both transient features and robust, long-lived patterns that emerge from broad classes of initial data. In our review, we primarily discuss phenomena in one-dimensional crystals, as most research to date has focused on such scenarios, but we also present some extensions to two-dimensional settings. Throughout the review, we highlight open problems and discuss a variety of potential engineering applications that arise from the rich dynamic response of granular crystals.

  15. Enhanced optoelastic interaction range in liquid crystals with negative dielectric anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Simoni, F.; Lalli, S.; Lucchetti, L. [Dipartimento di Scienze e Ingegneria della Materia, dell' Ambiente ed Urbanistica and CNISM, Università Politecnica delle Marche, Ancona (Italy); Criante, L. [Center for Nano Science and Technology-PoliMi, Istituto Italiano di Tecnologia, Via Giovanni Pascoli, 70/3, 20133 Milano (Italy); Brasselet, E. [Univ. Bordeaux and CNRS, Laboratoire Ondes et Matière d' Aquitaine, UMR 5798, F-33400 Talence (France)

    2014-01-06

    We demonstrate that the long-range interaction between surface-functionalized microparticles immersed a nematic liquid crystal—a “nematic colloid”—and a laser-induced “ghost colloid” can be enhanced by a low-voltage quasistatic electric field when the nematic mesophase has a negative dielectric anisotropy. The optoelastic trapping distance is shown to be enhanced by a factor up to 2.5 in presence of an electric field. Experimental data are quantitatively described with a theoretical model accounting for the spatial overlap between the orientational distortions around the microparticle and those induced by the trapping light beam itself.

  16. Peptide-membrane interactions of arginine-tryptophan peptides probed using quartz crystal microbalance with dissipation monitoring.

    KAUST Repository

    Rydberg, Hanna A

    2014-04-18

    Membrane-active peptides include peptides that can cross cellular membranes and deliver macromolecular cargo as well as peptides that inhibit bacterial growth. Some of these peptides can act as both transporters and antibacterial agents. It is desirable to combine the knowledge from these two different fields of membrane-active peptides into design of new peptides with tailored actions, as transporters of cargo or as antibacterial substances, targeting specific membranes. We have previously shown that the position of the amino acid tryptophan in the peptide sequence of three arginine-tryptophan peptides affects their uptake and intracellular localization in live mammalian cells, as well as their ability to inhibit bacterial growth. Here, we use quartz crystal microbalance with dissipation monitoring to assess the induced changes caused by binding of the three peptides to supported model membranes composed of POPC, POPC/POPG, POPC/POPG/cholesterol or POPC/lactosyl PE. Our results indicate that the tryptophan position in the peptide sequence affects the way these peptides interact with the different model membranes and that the presence of cholesterol in particular seems to affect the membrane interaction of the peptide with an even distribution of tryptophans in the peptide sequence. These results give mechanistic insight into the function of these peptides and may aid in the design of membrane-active peptides with specified cellular targets and actions.

  17. Peptide-membrane interactions of arginine-tryptophan peptides probed using quartz crystal microbalance with dissipation monitoring.

    KAUST Repository

    Rydberg, Hanna A; Kunze, Angelika; Carlsson, Nils; Altgä rde, Noomi; Svedhem, Sofia; Nordé n, Bengt

    2014-01-01

    Membrane-active peptides include peptides that can cross cellular membranes and deliver macromolecular cargo as well as peptides that inhibit bacterial growth. Some of these peptides can act as both transporters and antibacterial agents. It is desirable to combine the knowledge from these two different fields of membrane-active peptides into design of new peptides with tailored actions, as transporters of cargo or as antibacterial substances, targeting specific membranes. We have previously shown that the position of the amino acid tryptophan in the peptide sequence of three arginine-tryptophan peptides affects their uptake and intracellular localization in live mammalian cells, as well as their ability to inhibit bacterial growth. Here, we use quartz crystal microbalance with dissipation monitoring to assess the induced changes caused by binding of the three peptides to supported model membranes composed of POPC, POPC/POPG, POPC/POPG/cholesterol or POPC/lactosyl PE. Our results indicate that the tryptophan position in the peptide sequence affects the way these peptides interact with the different model membranes and that the presence of cholesterol in particular seems to affect the membrane interaction of the peptide with an even distribution of tryptophans in the peptide sequence. These results give mechanistic insight into the function of these peptides and may aid in the design of membrane-active peptides with specified cellular targets and actions.

  18. 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…

  19. Neutron spectroscopic study of the crystal field interaction in Pr{sub 1-x}La{sub x}NiO{sub 3} (0{<=}x{<=}0.7)

    Energy Technology Data Exchange (ETDEWEB)

    Rosenkranz, S.; Medarde, M.; Mesot, J.; Zolliker, M.; Furrer, A. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Lacorre, P. [LeMans, Univ. (France)

    1997-09-01

    The crystal field interaction at the rare earth site in Pr{sub 1-x}La{sub x}NiO{sub 3} has been studied using inelastic neutron scattering. A parametrization consistent over the whole series is obtained and discussed within the point-charge model. (author) 2 figs., 3 refs.

  20. 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...... to domain discretization problems such as triangulation and unstructured mesh generation techniques. We wish to ask ourselves the question: given a cloud of points in the plane (we restrict ourselves to planar domains), is it possible to construct a circle packing preserving the positions of the vertices...... and constrained meshes having predefined vertices as constraints. A standard method of two-dimensional mesh generation involves conformal mapping of the surface or domain to standardized shapes, such as a disk. Since circle packing is a new technique for constructing discrete conformal mappings, it is possible...

  1. Structural origin of dynamic heterogeneity in three-dimensional colloidal glass formers and its link to crystal nucleation.

    Science.gov (United States)

    Kawasaki, Takeshi; Tanaka, Hajime

    2010-06-16

    The physical understanding of glass transition remains a major challenge of physics and materials science. Among various glass-forming liquids, a colloidal liquid interacting with hard-core repulsion is now regarded as one of the most ideal model systems. Here we study the structure and dynamics of three-dimensional polydisperse colloidal liquids by Brownian dynamics simulations. We reveal that medium-range crystalline bond orientational order of the hexagonal close packed structure grows in size and lifetime with increasing packing fraction. We show that dynamic heterogeneity may be a direct consequence of this transient structural ordering, which suggests its origin is thermodynamic rather than kinetic. We also reveal that nucleation of crystals preferentially occurs in regions of high medium-range order, reflecting the low crystal-liquid interfacial energy there. These findings may shed new light not only on the fundamental nature of the glass transition, but also the mechanism of crystal nucleation.

  2. Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

    Science.gov (United States)

    Reilly, Anthony M.; Tkatchenko, Alexandre

    2014-08-01

    Aspirin has been used and studied for over a century but has only recently been shown to have an additional polymorphic form, known as form II. Since the two observed solid forms of aspirin are degenerate in terms of lattice energy, kinetic effects have been suggested to determine the metastability of the less abundant form II. Here, first-principles calculations provide an alternative explanation based on free-energy differences at room temperature. The explicit consideration of many-body van der Waals interactions in the free energy demonstrates that the stability of the most abundant form of aspirin is due to a subtle coupling between collective electronic fluctuations and quantized lattice vibrations. In addition, a systematic analysis of the elastic properties of the two forms of aspirin rules out mechanical instability of form II as making it metastable.

  3. 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.

  4. Purification and crystallization of a trimodular complex comprising the type II cohesin–dockerin interaction from the cellulosome of Clostridium thermocellum

    International Nuclear Information System (INIS)

    Adams, Jarrett J.; Pal, Gour; Yam, Katherine; Spencer, Holly L.; Jia, Zongchao; Smith, Steven P.

    2004-01-01

    A trimodular complex comprising the type II cohesin–dockerin interaction from the cellulosome of C. thermocellum has been purified and crystallized by the hanging-drop vapour-diffusion method. A native crystal and a selenomethionine derivative have been analyzed using X-ray diffraction. The high-affinity calcium-mediated type II cohesin–dockerin interaction is responsible for the attachment of the multi-enzyme cellulose-degrading complex, termed the cellulosome, to the cell surface of the thermophilic anaerobe Clostridium thermocellum. A trimodular 40 kDa complex comprising the SdbA type II cohesin and the the CipA type II dockerin–X module modular pair from the cellulosome of C. thermocellum has been crystallized. The crystals belong to space group P2 1 2 1 2 1 , with unit-cell parameters a = 45.21, b = 52.34, c = 154.69 Å. The asymmetric unit contains one molecule of the protein complex and native and selenomethionine-derivative crystals diffracted to 2.1 and 2.0 Å, respectively

  5. Interacting Frenkel defects at high concentration and the superionic transition in fluorite crystals

    International Nuclear Information System (INIS)

    March, N.H.; Tosi, M.P.

    1980-11-01

    A spherical cell model is proposed to account for the explicit concentration dependence of Frenkel defects in an ionic system. In the model, the linearized Debye-Hueckel equation is soluble exactly, subject to the boundary condition that the electric field is zero at the cell boundary R, related to the concentration α of defects by R proportional to csup(-1/3). This screened field is used to calculate the chemical potential, which in turn leads to a condition for the instability of the interacting defect assembly. This condition allows one to calculate the enhancement of the concentration of defects above its Arrhenius value at the point of instability in terms of (a) the critical concentration csub(c), (b) a/R, where a is the radius of defect and (c) the Debye-Hueckel screening length kappasub(c). It is clear from the cell model that this enhancement factor is reduced somewhat in the relevant range of parameters in some of the fluorites from its value in extended Debye-Hueckel theory. It is anticipated that the instability discussed here should afford an upper bound to csub(c) at the superionic transition, within the range of validity of the model. The excess he at capacity csub(p) is also discussed briefly. (author)

  6. The interaction of a nanoscale coherent helium-ion probe with a crystal

    International Nuclear Information System (INIS)

    D'Alfonso, A.J.; Forbes, B.D.; Allen, L.J.

    2013-01-01

    Thickness fringing was recently observed in helium ion microscopy (HIM) when imaging magnesium oxide cubes using a 40 keV convergent probe in scanning transmission mode. Thickness fringing is also observed in electron microscopy and is due to quantum mechanical, coherent, multiple elastic scattering attenuated by inelastic phonon excitation (thermal scattering). A quantum mechanical model for elastic scattering and phonon excitation correctly models the thickness fringes formed by the helium ions. However, unlike the electron case, the signal in the diffraction plane is due mainly to the channeling of ions which have first undergone inelastic thermal scattering in the first few atomic layers so that the origin of the thickness fringes is not due to coherent interference effects. This quantum mechanical model affords insight into the interaction of a nanoscale, focused coherent ion probe with the specimen and allows us to elucidate precisely what is needed to achieve atomic resolution HIM. - Highlights: • Thickness fringing has recently been observed imaging MgO cubes using helium ion microscopy. • A quantum mechanical model for elastic scattering and phonon excitation models the fringes. • The signal is due mainly to the coherent scattering of ions after inelastic thermal scattering. • We elucidate precisely what is needed to achieve atomic resolution HIM

  7. 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.

  8. The Effect of Filler-Polymer Interactions on Cold-Crystallization Kinetics in Crosslinked, Silica Filled PDMS/PDPS Copolymer Melts

    International Nuclear Information System (INIS)

    Chien, A; DeTeresa, S; Thompson, L; Cohenour, R; Balazs, B; Maxwell, R S

    2006-01-01

    Crystallization in a series of variable crosslink density poly(dimethyl-diphenyl) siloxanes random block copolymers reinforced through a mixture of precipitated and fumed silica fillers has been studied by Differential Scanning Calorimetry (DSC), Dynamic Mechanical Analysis (DMA), and X-ray Diffraction (XRD). The silicone composite studied was composed of 94.6 mol% Dimethoylsiloxane, 5.1 mol% diphenylsiloxane, and 0.3 mol% methyl-vinyl siloxane (which formed crosslinking after a peroxide cure). The polymer was filled with a mixture of 21.6 wt. % fumed silica and 4.0 wt. % precipitated silica previously treated with 6.8 wt. % ethoxy-endblocked siloxane processing aid. The base composite was characterized by a molecular weight between crosslinks in the polymer network of ∼24 kDa and an overall molecular weight (including the influence of the silica fillers) between crosslinks of ∼11 kDa. Molecular weight between crosslinks and filler-polymer interaction strength were then modified by exposure to γ-irradiation in either air or vacuum. The unirradiated material exhibited crystallization at -80 C as measured by DSC with a 16% crystallization as measured by XRD. Isothermal DMA experiments illustrated that crystallization at -85 C occurred over a 1.8 hour period in silica-filled systems and 2.2-2.6 hours in unfilled systems. The onset of crystallization typically occurred after a 30-minute incubation/nucleation period. The crystallization kinetics were dependent on crosslink density. Changes in molecular weight of a factor of two did not, however, change the amount of crystallization. Irradiation in vacuum resulted in faster overall crystallization rates compared to air irradiation for the same crosslink density, likely due to a reduction in the interaction between the polymer chains and the silica filler surface. Modulated differential scanning calorimetry contrasted the crystallization and melting behavior of pure PDMS versus the PDMS/PDPS base copolymer and helped

  9. Organic semiconductor crystals.

    Science.gov (United States)

    Wang, Chengliang; Dong, Huanli; Jiang, Lang; Hu, Wenping

    2018-01-22

    Organic semiconductors have attracted a lot of attention since the discovery of highly doped conductive polymers, due to the potential application in field-effect transistors (OFETs), light-emitting diodes (OLEDs) and photovoltaic cells (OPVs). Single crystals of organic semiconductors are particularly intriguing because they are free of grain boundaries and have long-range periodic order as well as minimal traps and defects. Hence, organic semiconductor crystals provide a powerful tool for revealing the intrinsic properties, examining the structure-property relationships, demonstrating the important factors for high performance devices and uncovering fundamental physics in organic semiconductors. This review provides a comprehensive overview of the molecular packing, morphology and charge transport features of organic semiconductor crystals, the control of crystallization for achieving high quality crystals and the device physics in the three main applications. We hope that this comprehensive summary can give a clear picture of the state-of-art status and guide future work in this area.

  10. Towards optimal packed string matching

    DEFF Research Database (Denmark)

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

    2014-01-01

    -size string-matching instruction wssm is available in contemporary commodity processors. The other word-size maximum-suffix instruction wslm is only required during the pattern pre-processing. Benchmarks show that our solution can be efficiently implemented, unlike some prior theoretical packed string...

  11. On interaction of P-waves with one-dimensional photonic crystal consisting of weak conducting matter and transparent dielectric layers

    Science.gov (United States)

    Yushkanov, A. A.; Zverev, N. V.

    2018-03-01

    An influence of quantum and spatial dispersion properties of the non-degenerate electron plasma on the interaction of electromagnetic P-waves with one-dimensional photonic crystal consisting of conductor with low carrier electron density and transparent dielectric matter, is studied numerically. It is shown that at the frequencies of order of the plasma frequency and at small widths of the conducting and dielectric layers of the photonic crystal, optical coefficients in the quantum non-degenerate plasma approach differ from the coefficients in the classical electron gas approach. And also, at these frequencies one observes a temperature dependence of the optical coefficients.

  12. Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Kai; Fan, Meng; Liu, Yanhui; Schroers, Jan [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Shattuck, Mark D. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics and Benjamin Levich Institute, The City College of the City University of New York, New York, New York 10031 (United States); O’Hern, Corey S. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics, Yale University, New Haven, Connecticut 06520 (United States); Department of Applied Physics, Yale University, New Haven, Connecticut 06520 (United States)

    2015-11-14

    When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate R{sub c}, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. R{sub c} (or the corresponding critical casting thickness d{sub c}) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small R{sub c} < 10{sup −2} K/s, pure metals and most alloys are typically poor glass-formers with large R{sub c} > 10{sup 10} K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with R{sub c} approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for

  13. Investigation of the interaction between liquid and micro/nanostructured surfaces during condensation with quartz crystal microbalance

    Science.gov (United States)

    Su, Junwei

    Dropwise condensation (DWC) on hydrophobic surfaces is attracting attention for its great potential in many industrial applications, such as steam power plants, water desalination, and de-icing of aerodynamic surfaces, to list a few. The direct dynamic characterization of liquid/solid interaction can significantly accelerate the progress toward a full understanding of the thermal and mass transport mechanisms during DWC processes. The research focuses on the development of a novel acoustic-based technique for analyzing the liquid/solid interactions of different condensations on micro- and nanostructured surfaces including DWC. hi addition. the newly developed technology was demonstrated for quantitatively sensing different wetting states of liquid on rough surfaces. First, different micro/nanostructures were fabricated on the quartz crystal microbalance (QCM), which serves as acoustic sensor. Polymethyl methacrylate (PMMA) micropillars, with varying heights from 6.03 to 25.02 microm, were fabricated on a quartz crystal microbalance (QCM) substrate by thermal nanoimprinting lithography to form pillar-based QCM (QCM-P). For nanostructured QCM. a copper layer was deposited on the QCM surface and then nanostructures of copper oxide (CuO) films were formed via chemical oxidation in an alkaline solution. Then, these surfaces were treated to make them superhydrophilic or superhydrophobic using oxygen plasma treatment or with coating of 1H,1 H,2H,2H-perfluorooctyl-trichlorosilane (PFOTS). Based on the geometry of these micro/nanostructures, the relationship between the frequency responses of QCM and the wetting states of these surfaces was theoretically investigated. Different theoretical models were established to describing the frequency shift of the micro- and nanostructured QCM in different wetting states. For the microstructured surface, the cantilever based model and a two-degree-of-freedom dynamic model were applied to predict the frequency shift of the QCM-P in

  14. 3D DDD modelling of dislocation-precipitate interaction in a nickel-based single crystal superalloy under cyclic deformation

    Science.gov (United States)

    Lin, Bing; Huang, Minsheng; Zhao, Liguo; Roy, Anish; Silberschmidt, Vadim; Barnard, Nick; Whittaker, Mark; McColvin, Gordon

    2018-06-01

    Strain-controlled cyclic deformation of a nickel-based single crystal superalloy has been modelled using three-dimensional (3D) discrete dislocation dynamics (DDD) for both [0 0 1] and [1 1 1] orientations. The work focused on the interaction between dislocations and precipitates during cyclic plastic deformation at elevated temperature, which has not been well studied yet. A representative volume element with cubic γ‧-precipitates was chosen to represent the material, with enforced periodical boundary conditions. In particular, cutting of superdislocations into precipitates was simulated by a back-force method. The global cyclic stress-strain responses were captured well by the DDD model when compared to experimental data, particularly the effects of crystallographic orientation. Dislocation evolution showed that considerably high density of dislocations was produced for [1 1 1] orientation when compared to [0 0 1] orientation. Cutting of dislocations into the precipitates had a significant effect on the plastic deformation, leading to material softening. Contour plots of in-plane shear strain proved the development of heterogeneous strain field, resulting in the formation of shear-band embryos.

  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. Hardness of approximation for strip packing

    DEFF Research Database (Denmark)

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

    2017-01-01

    Strip packing is a classical packing problem, where the goal is to pack a set of rectangular objects into a strip of a given width, while minimizing the total height of the packing. The problem has multiple applications, for example, in scheduling and stock-cutting, and has been studied extensively......)-approximation by two independent research groups [FSTTCS 2016,WALCOM 2017]. This raises a questionwhether strip packing with polynomially bounded input data admits a quasi-polynomial time approximation scheme, as is the case for related twodimensional packing problems like maximum independent set of rectangles or two...

  17. The quadrupole interaction of 125Te and 129I in polycrystalline Te and in Te single crystals

    International Nuclear Information System (INIS)

    Langouche, G.; Rossum, M. van; Schmidt, K.P.; Coussement, R.

    1975-01-01

    Single crystals as hosts for Te and I sources were used in a study of Te. The Moessbauer spectra of 125 Te and 129 I in polycrystalline Te at liquid He temperature are given. Also presented are the Moessbauer spectra of 125 Te in a Te single crystal for the gamma ray parallel to the c-axis and perpendicular to the c-axis of the crystal at liquid He temperature. (Z.S.)

  18. Valve packing manual. A maintenance application guide

    International Nuclear Information System (INIS)

    Aikin, J.A.; McCutcheon, R.G.; Cumming, D.

    1997-01-01

    Since 1970, AECL Chalk River Mechanical Equipment Development (MED) branch has invested over 175 person years in testing related to improving valve packing performance. Successful developments, including, 'live-loading', reduced packing heights, and performance-based packing qualification testing have been implemented. Since 1986, MED and the Integrated Valve Actuator Program Task Force - Valve Packing Steering Committee (IVAP-VPSC) have been involved in the development of combination die-formed graphite packing for use in CANDU plants. Many reports, articles, and specifications have been issued. Due to the large amount of test data and reports, a more user-friendly document has been prepared for everyday use. The Valve Packing Manual is based on many years of MED research and testing, as well as operating experience from CANDU nuclear generating stations (NGS). Since 1986, packing research and testing has been funded by the CANDU Owners Group (COG), the Electric Power Research Institute (EPRI), and participating valve packing manufacturers. The Valve Packing Manual (VPM) provides topical summaries of all work related to valve packing done since 1985. It includes advances in configuration design, stem packing friction, materials specifications, and installation procedures. This paper provides an overview on the application of the VPM with a focus on qualification testing, packing configuration, and stem packing friction. (author)

  19. Enhanced electroactive and mechanical properties of poly(vinylidene fluoride) by controlling crystallization and interfacial interactions with low loading polydopamine coated BaTiO₃.

    Science.gov (United States)

    Jia, Nan; Xing, Qian; Liu, Xu; Sun, Jing; Xia, Guangmei; Huang, Wei; Song, Rui

    2015-09-01

    Poly(vinylidene fluoride) (PVDF) is a semi-crystalline polymer and the polar β-phase of PVDF shows superb electroactive properties. In order to enhance the β-phase of PVDF, extreme low content of BaTiO3 nanoparticles (BT-NPs) coated with polydopamine (Pdop) were incorporated into PVDF matrix by solution casting. The β-phase of the resulting PVDF nanocomposites film was dramatically increased and the d33 value reached 34.3±0.4 pCN(-1). It is found that the Pdop layer could improve the dispersibility and stability of the BT NPs in solution and endow the BT NPs good dispersity in the PVDF matrix. Moreover, the interfacial interaction between PVDF chains and the surface of BT-Pdop nanoparticles (BT-Pdop NPs) were revealed, in which the CF2 groups on PVDF could interact with the electron-rich plane of aromatic ring of Pdop moiety. This interaction, led to the increase of the crystallization activation energy as derived from the DSC nonisothermal crystallization measurement. The α-β crystal transformation, organization of interfacial interactions as well as the prevention of agglomeration of BT-NPs confer the improvement of mechanical and thermal properties of PVDF, such as toughness, tensile strength, elongation at break, and thermal conductivity. Copyright © 2015 Elsevier Inc. All rights reserved.

  20. Crystal structures of bis(phenoxysilicon phthalocyanines: increasing π–π interactions, solubility and disorder and no halogen bonding observed

    Directory of Open Access Journals (Sweden)

    Benoît H. Lessard

    2016-07-01

    Full Text Available We report the syntheses and characterization of three solution-processable phenoxy silicon phthalocyanines (SiPcs, namely bis(3-methylphenoxy(phthalocyaninesilicon [(3MP2-SiPc], C46H30N8O2Si, bis(2-sec-butylphenoxy(phthalocyaninesilicon [(2secBP2-SiPc], C44H24I2N8O2Si, and bis(3-iodophenoxy(phthalocyaninesilicon [(3IP2-SiPc], C52H42N8O2Si. Crystals grown of these compounds were characterized by single-crystal X-ray diffraction and the π–π interactions between the aromatic SiPc cores were studied. It was determined that (3MP2-SiPc has similar interactions to previously reported bis(3,4,5-trifluorophenoxysilicon phthalocyanines [(345 F2-SiPc] with significant π–π interactions between the SiPc groups. (3IP2-SiPc and (2secBP2-SiPc both experienced a parallel stacking of two of the peripheral aromatic groups. In all three cases, the solubility of these molecules was increased by the addition of phenoxy groups while maintaining π–π interactions between the aromatic SiPc groups. The solubility of (2secBP2-SiPc was significantly higher than other bis-phenoxy-SiPcs and this was exemplified by the higher observed disorder within the crystal structure.

  1. Theoretical and computational studies of disorder-induced scattering and nonlinear optical interactions in slow-light photonic crystal waveguides

    Science.gov (United States)

    Mann, Nishan Singh

    Photonic crystal waveguides (PCWs) are nano-scale devices offering an exciting platform for exploring and exploiting enhanced linear and nonlinear light-matter interactions, aided in-part by slowing down the group velocity (vg) of on-chip photons. However, with potential applications in telecommunications, bio-sensing and quantum computing, the road to commercialization and practical devices is hindered by our limited understanding of the influence of structural disorder on linear and nonlinear light propagation. This thesis refines and develops state-of-the-art mathematical and numerical models for understanding the important role of disorder-related optical phenomena for PCWs in the linear and optical nonlinear regime. The importance of Bloch modes is demonstrated by computing the power loss caused by disorder-induced scattering for various dispersion engineered PCWs. The theoretical results are found to be in very good agreement with related experiments and it is shown how dispersion engineered designs can minimize the Bloch fields around spatial imperfections resulting in a radical departure from the usual assumed scaling vg. -2 of backscatteringlosses. We also conduct a systematic investigation of the influence of intra-hole correlation length, a parameter characterizing disorder on backscattering losses and find the loss behaviour to be qualitatively dependent on waveguide design and frequency. We then model disorder-induced resonance shifts to compute the ensemble averaged disordered density of states, accounting for important local field effects which are crucial in achieving good qualitative agreement with experiments. Lastly, motivated by emerging experiments examining enhanced nonlinear interactions, we develop an intuitive time dependent coupled mode formalism to derive propagation equations describing nonlinear pulse propagation in the presence of disorder-induced multiple scattering. The framework establishes a natural length scale for each physical

  2. Manufacturing and characterization of bent silicon crystals for studies of coherent interactions with negatively charged particles beams

    Energy Technology Data Exchange (ETDEWEB)

    Germogli, G.; Mazzolari, A.; Bandiera, L.; Bagli, E.; Guidi, V.

    2015-07-15

    Efficient steering of GeV-energy negatively charged particle beams was demonstrated to be possible with a new generation of thin bent silicon crystals. Suitable crystals were produced at the Sensor Semiconductor Laboratory of Ferrara starting from Silicon On Insulator wafers, adopting proper revisitation of silicon micromachining techniques such as Low Pressure Chemical Vapor Deposition, photolithography and anisotropic chemical etching. Mechanical holders, which allow to properly bend the crystal and to reduce unwanted torsions, were employed. Crystallographic directions and crystal holder design were optimized in order to excite quasi-mosaic effect along (1 1 1) planes. Prior to exposing the crystal to particle beams, a full set of characterizations were performed. Infrared interferometry was used to measure crystal thickness with high accuracy. White-light interferometry was employed to characterize surface deformational state and its torsion. High-resolution X-rays diffraction was used to precisely measure crystal bending angle along the beam. Manufactured crystals were installed and tested at the MAMI MAinz MIcrotron to steer sub-GeV electrons, and at SLAC to deflect an electron beam in the 1 to 10 GeV energy range.

  3. The Hirshfeld surface of three new isonicotinylhydrazine co-crystals: Comparison of hydrogen bonds and crystal structures

    Science.gov (United States)

    Cunha, Mariana S.; Ribeiro, Carlos Eduardo P.; Corrêa, Charlane C.; Diniz, Renata

    2017-12-01

    The influence of the change of aromatic acids ligand in the interactions with isonicotinylhydrazine (ISO) molecule in three new co-crystals has been investigated as well as a study of the hydrogen bonds formed between the ligands through Hirshfeld surface analysis and fingerprint plots. These analyses are extremely sensitive to the chemical environment of the molecule and are unique to a particular molecule so they can identify the differences between the crystal packing in the solid state. Although the conformation of ISO molecule being practically identical in all three compounds and the interactions mainly involve the Nsbnd H⋯O and Osbnd H⋯N type, the fingerprint plots only for ISO molecule in the three compounds are different and exhibit the influence in this molecule due to the modification of the functional groups of ligands.

  4. Depth of interaction in scintillation crystal by light collimation for the design of open-quotes universal nuclear medicine imagerclose quotes

    International Nuclear Information System (INIS)

    Bosnjakovic, V.B.

    1996-01-01

    The detector head for a dual headed open-quotes Universal Nuclear Medicine Imagerclose quotes (UNMI) is designed. It is based on position sensitive (PS) area detectors fitted with a thick (0.75 inches) NaI(Tl) crystal. In order to make it open-quotes universalclose quotes, a means for determining the depth of interaction (DOI) in the crystal is devised. Crystal thickness is divided into two layers, each 3/8 inches thick, by insertion of a thin (0.03 inches) quartz (glass) layer; these layers added to the external lower and upper surfaces of crystal, too, form two internal open-quotes light collimatorclose quotes (LC) channels by their reflectively (specular) polished couplings. These DOI channels, according to the light refraction / reflection law direct the light reflected from quartz layers (as exceeding a critical angle) through NaI(Tl) layers to the external parts of LC system; these are connected via quartz optical cables to the DOI determining PM tubes. DOI electronics including a coincidence circuit, connecting signals from conventional PS and DOI PM tubes arrays, identifies a DOI layer and shifts an, x, y, address to the particular DOI memory stack. The UNMI design is likely to retain spatial resolution of PS detectors - gamma cameras for low energy single photon emitters and to improve spatial resolution in PET studies done by PS detectors fitted with thick NaI crystals, enabling a proper correction for parallax error

  5. Hypostatic jammed packings of frictionless nonspherical particles

    OpenAIRE

    VanderWerf, Kyle; Jin, Weiwei; Shattuck, Mark D.; O'Hern, Corey S.

    2017-01-01

    We perform computational studies of static packings of a variety of nonspherical particles including circulo-lines, circulo-polygons, ellipses, asymmetric dimers, and dumbbells to determine which shapes form hypostatic versus isostatic packings and to understand why hypostatic packings of nonspherical particles can be mechanically stable despite having fewer contacts than that predicted from na\\"ive constraint counting. To generate highly accurate force- and torque-balanced packings of circul...

  6. Safer v. Estate of Pack.

    Science.gov (United States)

    1996-07-11

    The Superior Court of New Jersey, Appellate Division, recognized "a physician's duty to warn those known to be at risk of avoidable harm from a genetically transmissible condition." During the 1950s, Dr. George Pack treated Donna Shafer's father for a cancerous blockage of the colon and multiple polyposis. In 1990, Safer was diagnosed with the same condition, which she claims is inherited, and, if not diagnosed and treated, invariably will lead to metastic colorectal cancer. Safer alleged that Dr. Pack knew the hereditary nature of the disease, yet failed to warn the immediate family, thus breaching his professional duty to warn. The court did not follow the analysis of the trial court, that a physician has no legal duty to warn the child of a patient of the genetic risk of disease because no physician and patient relationship exists between the doctor and the child.

  7. 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...... word-RAM with logarithmic word size we present an 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...

  8. Structural characterization of framework-gas interactions in the metal-organic framework Co2(dobdc) by in situ single-crystal X-ray diffraction.

    Science.gov (United States)

    Gonzalez, Miguel I; Mason, Jarad A; Bloch, Eric D; Teat, Simon J; Gagnon, Kevin J; Morrison, Gregory Y; Queen, Wendy L; Long, Jeffrey R

    2017-06-01

    The crystallographic characterization of framework-guest interactions in metal-organic frameworks allows the location of guest binding sites and provides meaningful information on the nature of these interactions, enabling the correlation of structure with adsorption behavior. Here, techniques developed for in situ single-crystal X-ray diffraction experiments on porous crystals have enabled the direct observation of CO, CH 4 , N 2 , O 2 , Ar, and P 4 adsorption in Co 2 (dobdc) (dobdc 4- = 2,5-dioxido-1,4-benzenedicarboxylate), a metal-organic framework bearing coordinatively unsaturated cobalt(ii) sites. All these molecules exhibit such weak interactions with the high-spin cobalt(ii) sites in the framework that no analogous molecular structures exist, demonstrating the utility of metal-organic frameworks as crystalline matrices for the isolation and structural determination of unstable species. Notably, the Co-CH 4 and Co-Ar interactions observed in Co 2 (dobdc) represent, to the best of our knowledge, the first single-crystal structure determination of a metal-CH 4 interaction and the first crystallographically characterized metal-Ar interaction. Analysis of low-pressure gas adsorption isotherms confirms that these gases exhibit mainly physisorptive interactions with the cobalt(ii) sites in Co 2 (dobdc), with differential enthalpies of adsorption as weak as -17(1) kJ mol -1 (for Ar). Moreover, the structures of Co 2 (dobdc)·3.8N 2 , Co 2 (dobdc)·5.9O 2 , and Co 2 (dobdc)·2.0Ar reveal the location of secondary (N 2 , O 2 , and Ar) and tertiary (O 2 ) binding sites in Co 2 (dobdc), while high-pressure CO 2 , CO, CH 4 , N 2 , and Ar adsorption isotherms show that these binding sites become more relevant at elevated pressures.

  9. 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

  10. 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

  11. Dynamic Simulation of Random Packing of Polydispersive Fine Particles

    Science.gov (United States)

    Ferraz, Carlos Handrey Araujo; Marques, Samuel Apolinário

    2018-02-01

    In this paper, we perform molecular dynamic (MD) simulations to study the two-dimensional packing process of both monosized and random size particles with radii ranging from 1.0 to 7.0 μm. The initial positions as well as the radii of five thousand fine particles were defined inside a rectangular box by using a random number generator. Both the translational and rotational movements of each particle were considered in the simulations. In order to deal with interacting fine particles, we take into account both the contact forces and the long-range dispersive forces. We account for normal and static/sliding tangential friction forces between particles and between particle and wall by means of a linear model approach, while the long-range dispersive forces are computed by using a Lennard-Jones-like potential. The packing processes were studied assuming different long-range interaction strengths. We carry out statistical calculations of the different quantities studied such as packing density, mean coordination number, kinetic energy, and radial distribution function as the system evolves over time. We find that the long-range dispersive forces can strongly influence the packing process dynamics as they might form large particle clusters, depending on the intensity of the long-range interaction strength.

  12. DNA hosted and aligned in aqueous interstitia of a lamellar liquid crystal – a membrane–biomacromolecule interaction model system

    KAUST Repository

    Carlsson, Nils; Jonsson, Fabian; Wilhelmsson, L. Marcus; Nordé n, Bengt; Å kerman, Bjö rn

    2013-01-01

    We report that DNA molecules can be intercalated and macroscopically oriented in the aqueous interstitia of a lyotropic lamellar liquid crystal. Using UV-vis linear dichroism and fluorescence spectroscopy we show that double-stranded oligonucleotides (25 base pairs) in the water-octanoate-decanol system remain base-paired in the B conformation and are confined in two dimensions, with the helix axis preferentially parallel to the lipid bilayer surfaces but free to rotate within this plane. The degree of helix confinement and the corresponding 2-D orientation can be improved by decreasing the thickness of the water interstitia via the fraction of water in the ternary mixture. Not surprisingly, the corresponding single-stranded oligonucleotides are not aligned, with their persistence length being short in comparison to the lamellar interstitium thickness. We propose this as a model system for studying interactions of DNA-ligand complexes near a lipid bilayer membrane which we demonstrate by using dye probes that are either covalently attached to one end of the oligonucleotide or reversibly bound by intercalation between the base pairs. Three cationic dyes, all strongly bound by intercalation to DNA when free in solution, are found to not bind to DNA but to prefer the membrane surface. The covalently attached Cy5 also binds to the bilayer while Cy3 tends to end-stack to the oligonucleotide duplex. The orientation of Cy5 parallel to the membrane indicates that electrostatic surface binding predominates over insertion into the hydrophobic interior of the membrane. Anionic and zwitterionic dyes (FAM and ROX) are found to remain randomly oriented in the water between the lipid bilayer surfaces. © The Royal Society of Chemistry.

  13. Crystal structure and self-interaction of the type VI secretion tail-tube protein from enteroaggregative Escherichia coli.

    Directory of Open Access Journals (Sweden)

    Badreddine Douzi

    Full Text Available The type VI secretion system (T6SS is a widespread machine used by bacteria to control their environment and kill or disable bacterial species or eukaryotes through toxin injection. The T6SS comprises a central tube formed of stacked hexamers of hemolysin co-regulated proteins (Hcp and terminated by a trimeric valine-glycine repeat protein G (VgrG component, the cell puncturing device. A contractile tail sheath, formed by the TssB and TssC proteins, surrounds this tube. This syringe-like machine has been compared to an inverted phage, as both Hcp and VgrG share structural homology with tail components of Caudovirales. Here we solved the crystal structure of a tryptophan-substituted double mutant of Hcp1 from enteroaggregative Escherichia coli and compared it to the structures of other Hcps. Interestingly, we observed that the purified Hcp native protein is unable to form tubes in vitro. To better understand the rationale for observation, we measured the affinity of Hcp1 hexamers with themselves by surface plasmon resonance. The intra-hexamer interaction is weak, with a KD value of 7.2 µM. However, by engineering double cysteine mutants at defined positions, tubes of Hcp1 gathering up to 15 stacked hexamers formed in oxidative conditions. These results, together with those available in the literature regarding TssB and TssC, suggest that assembly of the T6SS tube differs significantly from that of Sipho- or Myoviridae.

  14. The Role of Coulomb Interactions for Spin Crossover Behaviors and Crystal Structural Transformation in Novel Anionic Fe(III Complexes from a π-Extended ONO Ligand

    Directory of Open Access Journals (Sweden)

    Suguru Murata

    2016-05-01

    Full Text Available To investigate the π-extension effect on an unusual negative-charged spin crossover (SCO FeIII complex with a weak N2O4 first coordination sphere, we designed and synthesized a series of anionic FeIII complexes from a π-extended naphthalene derivative ligand. Acetonitrile-solvate tetramethylammonium (TMA salt 1 exhibited an SCO conversion, while acetone-solvate TMA salt 2 was in a high-spin state. The crystal structural analysis for 2 revealed that two-leg ladder-like cation-anion arrays derived from π-stacking interactions between π-ligands of the FeIII complex anion and Coulomb interactions were found and the solvated acetone molecules were in one-dimensional channels between the cation-anion arrays. A desolvation-induced single-crystal-to-single-crystal transformation to desolvate compound 2’ may be driven by Coulomb energy gain. Furthermore, the structural comparison between quasi-polymorphic compounds 1 and 2 revealed that the synergy between Coulomb and π-stacking interactions induces a significant distortion of coordination structure of 2.

  15. Investigating Molecular Interactions

    DEFF Research Database (Denmark)

    Clausen, Henrik Fanø

    2010-01-01

    ···π interactions are accommodated by electrostatic complementarity. The crystal structure of both the α- and the β-polymorph of hydroquinone is presented in Chapter 6 with focus on close intermolecular contacts between the molecules via Hirshfeld surface analysis. The charge density distribution of the empty β....... The last chapter of this dissertation presents the analysis of intermolecular interaction using both the Hirshfeld surface and charge density distribution of the acetonitrile β-hydroquinone clathrate. The local packing and related close contacts are examined by breakdown of the fingerprint plots revealing......, are also introduced, as a goal of the analysis of charge density distributions is to obtain further understanding of these macroscopic properties. Neutron diffraction will be used as a complementary tool to the X-ray diffraction experiment, as positional and thermal parameters of hydrogen atoms can...

  16. Isogyres - Manifestation of Spin-orbit interaction in uniaxial crystal: A closed-fringe Fourier analysis of conoscopic interference

    Science.gov (United States)

    Samlan, C. T.; Naik, Dinesh N.; Viswanathan, Nirmal K.

    2016-09-01

    Discovered in 1813, the conoscopic interference pattern observed due to light propagating through a crystal, kept between crossed polarizers, shows isochromates and isogyres, respectively containing information about the dynamic and geometric phase acquired by the beam. We propose and demonstrate a closed-fringe Fourier analysis method to disentangle the isogyres from the isochromates, leading us to the azimuthally varying geometric phase and its manifestation as isogyres. This azimuthally varying geometric phase is shown to be the underlying mechanism for the spin-to-orbital angular momentum conversion observed in a diverging optical field propagating through a z-cut uniaxial crystal. We extend the formalism to study the optical activity mediated uniaxial-to-biaxial transformation due to a weak transverse electric field applied across the crystal. Closely associated with the phase and polarization singularities of the optical field, the formalism enables us to understand crystal optics in a new way, paving the way to anticipate several emerging phenomena.

  17. INTERACTION OF LASER RADIATION WITH MATTER. LASER PLASMA: Self-pumped passive ring mirror in crystals with strong fanning

    Science.gov (United States)

    Bogodaev, N. V.; Zozulya, A. A.; Ivleva, Lyudmila I.; Korshunov, A. S.; Mamaev, A. V.; Polozkov, N. M.

    1992-05-01

    Most photorefractive crystals suitable for four-wave systems of phase self-conjugation and mutual conjugation have a fairly high level of light-induced scattering (fanning). This may imply that the nonlinearity of a crystal is too strong for optimal operation and a reduction in this nonlinearity would improve the characteristics. This statement is illustrated theoretically and experimentally using the geometry of a loop parametric oscillator as an example.

  18. Influence of organic cations on the crystal packing of decavanadate ...

    Indian Academy of Sciences (India)

    Administrator

    Polyoxometallates form a rich class of inorganic materials which exhibit a range of molecular and electronic structural versatility, reactivity and relevance to catalysis, biology, medicine, geochemistry, material science, and topology 1,2. The metal oxide clusters invariably contain highly symmetrical core assemblies of MOn ...

  19. Decomposition of Intermolecular Interactions in the Crystal Structure of Some Diacetyl Platinum(II Complexes: Combined Hirshfeld, AIM, and NBO Analyses

    Directory of Open Access Journals (Sweden)

    Saied M. Soliman

    2016-12-01

    Full Text Available Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM analysis, to decompose and analyze, respectively, the different intermolecular interactions in six hydrazone-diacetyl platinum(II complexes. Using AIM and natural bond orbital (NBO analyses, we determined the type, nature, and strength of the interactions. All the studied complexes contain C-H⋯O interactions, and the presence of bond critical points along the intermolecular paths underlines their significance. The electron densities (ρ(r at the bond critical points (0.0031–0.0156 e/a03 fall within the typical range for H-bonding interactions. Also, the positive values of the Laplacian of the electron density (∇2ρ(r revealed the depletion of electronic charge on the interatomic path, another characteristic feature of closed-shell interactions. The ratios of the absolute potential energy density to the kinetic energy density (|V(r|/G(r and ρ(r are highest for the O2⋯H15-N3 interaction in [Pt(COMe2(2-pyCMe=NNH2] (1; hence, this interaction has the highest covalent character of all the O⋯H intermolecular interactions. Interestingly, in [Pt(COMe2(H2NN=CMe-CMe=NNH2] (3, there are significant N-H⋯Pt interactions. Using the NBO method, the second-order interaction energies, E(2, of these interactions range from 3.894 to 4.061 kJ/mol. Furthermore, the hybrid Pt orbitals involved in these interactions are comprised of dxy, dxz, and s atomic orbitals.

  20. Adsorption, Desorption, Surface Diffusion, Lattice Defect Formation, and Kink Incorporation Processes of Particles on Growth Interfaces of Colloidal Crystals with Attractive Interactions

    Directory of Open Access Journals (Sweden)

    Yoshihisa Suzuki

    2016-07-01

    Full Text Available Good model systems are required in order to understand crystal growth processes because, in many cases, precise incorporation processes of atoms or molecules cannot be visualized easily at the atomic or molecular level. Using a transmission-type optical microscope, we have successfully observed in situ adsorption, desorption, surface diffusion, lattice defect formation, and kink incorporation of particles on growth interfaces of colloidal crystals of polystyrene particles in aqueous sodium polyacrylate solutions. Precise surface transportation and kink incorporation processes of the particles into the colloidal crystals with attractive interactions were observed in situ at the particle level. In particular, contrary to the conventional expectations, the diffusion of particles along steps around a two-dimensional island of the growth interface was not the main route for kink incorporation. This is probably due to the number of bonds between adsorbed particles and particles in a crystal; the number exceeds the limit at which a particle easily exchanges its position to the adjacent one along the step. We also found novel desorption processes of particles from steps to terraces, attributing them to the assistance of attractive forces from additionally adsorbing particles to the particles on the steps.

  1. A parametric study of powder holdups in a packed bed under ...

    African Journals Online (AJOL)

    Nafiisah

    Packed bed, turbulent flow, mathematical modelling, decreasing ..... The vertical gauge pressure distribution, at a distance of 0.06 m away from the tuyere ... fines from these locations as the interactive forces are more than the drag forces. It.

  2. Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering

    KAUST Repository

    Shi, Dong; Qin, X.; Li, Yuan; He, Yao; Zhong, Cheng; Pan, Jun; Dong, H.; Xu, Wei; Li, T.; Hu, W.; Bredas, Jean-Luc; Bakr, Osman

    2016-01-01

    bottleneck for advancing cell efficiencies. We devised an antisolvent crystallization strategy to grow single crystals of spiro-OMeTAD, which allowed us to experimentally elucidate its molecular packing and transport properties. Electronic structure

  3. Characteristic Ligand-Induced Crystal Forms of HIV-1 Protease Complexes: A Novel Discovery of X-Ray Crystallography

    International Nuclear Information System (INIS)

    Olajuyigbe, Folasade M.; Geremia, Silvano

    2009-10-01

    Mixtures of saquinavir (SQV) and ritonavir (RTV) were cocrystallized with HIV-1 protease (PR) in an attempt to compare their relative potencies using a crystallographic approach and factors responsible for the respective crystal forms obtained were examined. The mixture ratio of the SQV/RTV was in the range of 1:1 to 1:50 with increasing concentration of dimethyl sulphoxide (DMSO) used. Two crystal forms of PR complexes were obtained. At concentrations of 0.8 and 1.2 % DMSO using 1:1 and 1:15 ratios of SQV/RTV, the crystal form was monoclinic while increasing the concentration of DMSO to 3.2 and 5.0% using 1:15 and 1:50 ratios of SQV/RTV, the orthorhombic crystal form was obtained. The high resolution X-ray crystal structures of the PR/ inhibitor complexes reveal that crystal forms with respective space groups are dependent on the occupancy of either SQV or RTV in the active site of the PR. The occupancy of either of the PR inhibitors in the active site of PR has interestingly demonstrated unique cooperativity effects in crystallization of protein-ligand complexes. The crystal forms obtained were also related to the concentration of DMSO and ammonium sulphate in crystallization, and storage conditions of purified PR. Surprisingly, the relative occupancies of these inhibitors in the active site suggested a competition between the two inhibitors which were not inhibition constants related. Analysis of the structures in both crystal forms show no difference in DMSO content but at higher concentration of DMSO (3.2 - 5.0%) in the orthorhombic crystal forms, there were protein-sulphate interactions which were absent in the monoclinic forms with lower concentration (0.8 - 1.2%) of DMSO. This work has clearly demonstrated that there is cooperativity in crystallization and the conditions of crystallization influence specific intermolecular contacts in crystal packing (crystal form). (author)

  4. Mutual interaction between high and low stereo-regularity components for crystallization and melting behaviors of polypropylene blend fibers

    Science.gov (United States)

    Kawai, Kouya; Kohri, Youhei; Takarada, Wataru; Takebe, Tomoaki; Kanai, Toshitaka; Kikutani, Takeshi

    2016-03-01

    Crystallization and melting behaviors of blend fibers of two types of polypropylene (PP), i.e. high stereo-regularity/high molecular weight PP (HPP) and low stereo-regularity/low molecular weight PP (LPP), was investigated. Blend fibers consisting of various HPP/LPP compositions were prepared through the melt spinning process. Differential scanning calorimetry (DSC), temperature modulated DSC (TMDSC) and wide-angle X-ray diffraction (WAXD) analysis were applied for clarifying the crystallization and melting behaviors of individual components. In the DSC measurement of blend fibers with high LPP composition, continuous endothermic heat was detected between the melting peaks of LPP at around 40 °C and that of HPP at around 160 °C. Such endothermic heat was more distinct for the blend fibers with higher LPP composition indicating that the melting of LPP in the heating process was hindered because of the presence of HPP crystals. On the other hand, heat of crystallization was detected at around 90 °C in the case of blend fibers with LPP content of 30 to 70 wt%, indicating that the crystallization of HPP component was taking place during the heating of as-spun blend fibers in the DSC measurement. Through the TMDSC analysis, re-organization of the crystalline structure through the simultaneous melting and re-crystallization was detected in the cases of HPP and blend fibers, whereas re-crystallization was not detected during the melting of LPP fibers. In the WAXD analysis during the heating of fibers, amount of a-form crystal was almost constant up to the melting in the case of single component HPP fibers, whereas there was a distinct increase of the intensity of crystalline reflections from around 100 °C, right after the melting of LPP in the case of blend fibers. These results suggested that the crystallization of HPP in the spinning process as well as during the conditioning process after spinning was hindered by the presence of LPP.

  5. Mutual interaction between high and low stereo-regularity components for crystallization and melting behaviors of polypropylene blend fibers

    International Nuclear Information System (INIS)

    Kawai, Kouya; Takarada, Wataru; Kikutani, Takeshi; Kohri, Youhei; Takebe, Tomoaki; Kanai, Toshitaka

    2016-01-01

    Crystallization and melting behaviors of blend fibers of two types of polypropylene (PP), i.e. high stereo-regularity/high molecular weight PP (HPP) and low stereo-regularity/low molecular weight PP (LPP), was investigated. Blend fibers consisting of various HPP/LPP compositions were prepared through the melt spinning process. Differential scanning calorimetry (DSC), temperature modulated DSC (TMDSC) and wide-angle X-ray diffraction (WAXD) analysis were applied for clarifying the crystallization and melting behaviors of individual components. In the DSC measurement of blend fibers with high LPP composition, continuous endothermic heat was detected between the melting peaks of LPP at around 40 °C and that of HPP at around 160 °C. Such endothermic heat was more distinct for the blend fibers with higher LPP composition indicating that the melting of LPP in the heating process was hindered because of the presence of HPP crystals. On the other hand, heat of crystallization was detected at around 90 °C in the case of blend fibers with LPP content of 30 to 70 wt%, indicating that the crystallization of HPP component was taking place during the heating of as-spun blend fibers in the DSC measurement. Through the TMDSC analysis, re-organization of the crystalline structure through the simultaneous melting and re-crystallization was detected in the cases of HPP and blend fibers, whereas re-crystallization was not detected during the melting of LPP fibers. In the WAXD analysis during the heating of fibers, amount of a-form crystal was almost constant up to the melting in the case of single component HPP fibers, whereas there was a distinct increase of the intensity of crystalline reflections from around 100 °C, right after the melting of LPP in the case of blend fibers. These results suggested that the crystallization of HPP in the spinning process as well as during the conditioning process after spinning was hindered by the presence of LPP.

  6. Mutual interaction between high and low stereo-regularity components for crystallization and melting behaviors of polypropylene blend fibers

    Energy Technology Data Exchange (ETDEWEB)

    Kawai, Kouya; Takarada, Wataru; Kikutani, Takeshi, E-mail: kikutani.t.aa@m.titech.ac.jp [Department of Organic and Polymeric Materials, Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1, O-okayama, Meguro-ku, Tokyo 152-8552 (Japan); Kohri, Youhei; Takebe, Tomoaki [Performance Materials Laboratories, Idemitsu Kosan Co.,Ltd. (Japan); Kanai, Toshitaka [KT Polymer (Japan)

    2016-03-09

    Crystallization and melting behaviors of blend fibers of two types of polypropylene (PP), i.e. high stereo-regularity/high molecular weight PP (HPP) and low stereo-regularity/low molecular weight PP (LPP), was investigated. Blend fibers consisting of various HPP/LPP compositions were prepared through the melt spinning process. Differential scanning calorimetry (DSC), temperature modulated DSC (TMDSC) and wide-angle X-ray diffraction (WAXD) analysis were applied for clarifying the crystallization and melting behaviors of individual components. In the DSC measurement of blend fibers with high LPP composition, continuous endothermic heat was detected between the melting peaks of LPP at around 40 °C and that of HPP at around 160 °C. Such endothermic heat was more distinct for the blend fibers with higher LPP composition indicating that the melting of LPP in the heating process was hindered because of the presence of HPP crystals. On the other hand, heat of crystallization was detected at around 90 °C in the case of blend fibers with LPP content of 30 to 70 wt%, indicating that the crystallization of HPP component was taking place during the heating of as-spun blend fibers in the DSC measurement. Through the TMDSC analysis, re-organization of the crystalline structure through the simultaneous melting and re-crystallization was detected in the cases of HPP and blend fibers, whereas re-crystallization was not detected during the melting of LPP fibers. In the WAXD analysis during the heating of fibers, amount of a-form crystal was almost constant up to the melting in the case of single component HPP fibers, whereas there was a distinct increase of the intensity of crystalline reflections from around 100 °C, right after the melting of LPP in the case of blend fibers. These results suggested that the crystallization of HPP in the spinning process as well as during the conditioning process after spinning was hindered by the presence of LPP.

  7. Hypostatic jammed packings of frictionless nonspherical particles

    Science.gov (United States)

    VanderWerf, Kyle; Jin, Weiwei; Shattuck, Mark D.; O'Hern, Corey S.

    2018-01-01

    We perform computational studies of static packings of a variety of nonspherical particles including circulo-lines, circulo-polygons, ellipses, asymmetric dimers, dumbbells, and others to determine which shapes form packings with fewer contacts than degrees of freedom (hypostatic packings) and which have equal numbers of contacts and degrees of freedom (isostatic packings), and to understand why hypostatic packings of nonspherical particles can be mechanically stable despite having fewer contacts than that predicted from naive constraint counting. To generate highly accurate force- and torque-balanced packings of circulo-lines and cir-polygons, we developed an interparticle potential that gives continuous forces and torques as a function of the particle coordinates. We show that the packing fraction and coordination number at jamming onset obey a masterlike form for all of the nonspherical particle packings we studied when plotted versus the particle asphericity A , which is proportional to the ratio of the squared perimeter to the area of the particle. Further, the eigenvalue spectra of the dynamical matrix for packings of different particle shapes collapse when plotted at the same A . For hypostatic packings of nonspherical particles, we verify that the number of "quartic" modes along which the potential energy increases as the fourth power of the perturbation amplitude matches the number of missing contacts relative to the isostatic value. We show that the fourth derivatives of the total potential energy in the directions of the quartic modes remain nonzero as the pressure of the packings is decreased to zero. In addition, we calculate the principal curvatures of the inequality constraints for each contact in circulo-line packings and identify specific types of contacts with inequality constraints that possess convex curvature. These contacts can constrain multiple degrees of freedom and allow hypostatic packings of nonspherical particles to be mechanically

  8. 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

    The structure of the all-cysteinyl-coordinated D14C variant of [4Fe–4S] ferredoxin from the hyperthermophilic archaeon Pyrococcus furiosus has been determined to 1.7 Å resolution from a crystal belonging to space group C2221 with two types of molecules, A and B, in the asymmetric unit. A and B...... 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...... and purification are carried out at pH 5.8, only the monomer is obtained. The crystal structure of D14C [3Fe–4S] P. furiosus ferredoxin monomer was determined to 2.8 Å resolution from a crystal belonging to space group P212121 with two molecules in the asymmetric unit. The molecules resemble molecule A of D14C [4...

  9. 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...

  10. The “Theoreticals” Pack

    CERN Multimedia

    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. INTERACTION OF LASER RADIATION WITH MATTER: Influence of Ca and Pb impurities on the bulk optical strength of ultrapure NaCl and KCl crystals

    Science.gov (United States)

    Vinogradov, An V.; Voszka, R.; Kovalev, Valerii I.; Faĭzullov, F. S.; Janszky, J.

    1987-06-01

    A significant increase (by a factor of about 3) of the bulk damage threshold in the case of interaction of CO2 laser radiation pulses with ultrapure NaCl and KCl crystals grown in a reactive atmosphere was observed on introduction of divalent metal ions Ca and Pb in concentrations of 10-5-10-6 mol/mol. Impurities were introduced in concentrations of 10-8-10-3 and 2×10-7-10-4 mol/mol into the melts of KCl and NaCl, respectively. The concentration of other impurities (including OH) did not exceed ~10-6 mol/mol. A physical model was developed to account for the observed dependence on the basis of an analogy between a system of colloidal particles and F centers in a crystal and a liquid-vapor system.

  12. Sun protection enhancement of titanium dioxide crystals by the use of carnauba wax nanoparticles: the synergistic interaction between organic and inorganic sunscreens at nanoscale.

    Science.gov (United States)

    Villalobos-Hernández, J R; Müller-Goymann, C C

    2006-09-28

    Carnauba wax is partially composed of cinnamates. The rational combination of cinnamates and titanium dioxide has shown a synergistic effect to improve the sun protection factor (SPF) of cosmetic preparations. However, the mechanism of this interaction has not been fully understood. In this study, an ethanolic extract of the carnauba wax and an ethanolic solution of a typical cinnamate derivative, ethylcinnamate, were prepared and their UV absorption and SPF either alone or in the presence of titanium dioxide were compared. The titanium dioxide crystals and the cinnamates solutions were also distributed into a matrix composed of saturated fatty acids to emulate the structure of the crystallized carnauba wax. SPF, differential scanning calorimetry (DSC) and X-ray studies of these matrices were performed. Additionally, carnauba wax nanosuspensions containing titanium dioxide either in the lipid phase or in the aqueous phase were prepared to evaluate their SPFs and their physical structure. Strong UV absorption was observed in diluted suspensions of titanium dioxide after the addition of cinnamates. The saturated fatty acid matrices probably favored the adsorption of the cinnamates at the surface of titanium dioxide crystals, which was reflected by an increase in the SPF. No modification of the crystal structure of the fatty acid matrices was observed after the addition of cinnamates or titanium dioxide. The distribution of the titanium dioxide inside the lipid phase of the nanosuspensions was more effective to reach higher SPFs than that at the aqueous phase. The close contact between the carnauba wax and the titanium dioxide crystals after the high-pressure homogenization process was confirmed by transmission electron microscopy (TEM).

  13. The advantages of hydraulic packing extraction

    International Nuclear Information System (INIS)

    Baker, R.S.

    1991-01-01

    Today's competitive environment, coupled with industry's desire to improve the efficiency of plant maintenance and operations, has management continually seeking ways to save time, money, and, at nuclear plants, radiation exposure. One area where a tremendous improvement in efficiency can be realized is valve packing removal. For example, industry experience indicates that up to 70% of the time it takes to repack a valve can be spent just removing the old packing. In some case, the bonnets of small valves are removed to facilitate packing removal and prevent stem and stuffing box damage that can occur when using packing removal picks. In other cases, small valves are simply removed and discarded because it costs less to replace the valves than to remove the packing using conventional methods. Hydraulic packing extraction greatly reduces packing removal time and will not damage the stem nor stuffing box, thus eliminating the need for bonnet removal or valve replacement. This paper will review some of the more common problems associated with manual packing extraction techniques. It will explain how hydraulic packing extraction eliminates or greatly reduces the impact of each of the problem areas. A discussion will be provided of some actual industry operating experiences related to success stories using hydraulic packing extraction. The paper will also briefly describe the operating parameters associated with hydraulic packing extraction tools. Throughout the paper, actual operating experiences from the nuclear power, fossil power, petrochemical, and refinery industries will be used to support the conclusion that hydraulic packing extraction is an alternative that can save time, money, and exposure

  14. Structured packing: an opportunity for energy savings

    International Nuclear Information System (INIS)

    Chavez T, R.H.; Guadarrama G, J.J.

    1996-01-01

    This work emphasizes the advantages about the use of structured packing. This type of packings allows by its geometry to reduce the processing time giving energy savings and throw down the production costs in several industries such as heavy water production plants, petrochemical industry and all industries involved with separation processes. There is a comparative results of energy consumption utilizing the structured vs. Raschig packings. (Author)

  15. Numerical Simulation on Dense Packing of Granular Materials by Container Oscillation

    Directory of Open Access Journals (Sweden)

    Jun Liu

    2013-01-01

    Full Text Available The packing of granular materials is a basic and important problem in geomechanics. An approach, which generates dense packing of spheres confined in cylindrical and cuboidal containers in three steps, is introduced in this work. A loose packing structure is first generated by means of a reference lattice method. Then a dense packing structure is obtained in a container by simulating dropping of particles under gravitational forces. Furthermore, a scheme that makes the bottom boundary fluctuate up and down was applied to obtain more denser packing. The discrete element method (DEM was employed to simulate the interactions between particle-particle and particle-boundary during the particles' motions. Finally, two cases were presented to indicate the validity of the method proposed in this work.

  16. Imaging phospholipid conformational disorder and packing in giant multilamellar liposome by confocal Raman microspectroscopy

    Science.gov (United States)

    Noothalapati, Hemanth; Iwasaki, Keita; Yoshimoto, Chikako; Yoshikiyo, Keisuke; Nishikawa, Tomoe; Ando, Masahiro; Hamaguchi, Hiro-o.; Yamamoto, Tatsuyuki

    2017-12-01

    Liposomes are closed phospholipid bilayer systems that have profound applications in fundamental cell biology, pharmaceutics and medicine. Depending on the composition (pure or mixture of phospholipids, presence of cholesterol) and preparation protocol, intra- and inter-chain molecular interactions vary leading to changes in the quality (order and packing) of liposomes. So far it is not possible to image conformational disorders and packing densities within a liposome in a straightforward manner. In this study, we utilized confocal Raman microspectroscopy to visualize structural disorders and packing efficiency within a giant multilamellar liposome model by focusing mainly on three regions in the vibrational spectrum (Csbnd C stretching, Csbnd H deformation and Csbnd H stretching). We estimated properties such as trans/gauche isomers and lateral packing probability. Interestingly, our Raman imaging studies revealed gel phase rich domains and heterogeneous lateral packing within the giant multilamellar liposome.

  17. Two crystal structures of dihydrofolate reductase-thymidylate synthase from Cryptosporidium hominis reveal protein–ligand interactions including a structural basis for observed antifolate resistance

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Amy C., E-mail: aca@dartmouth.edu [Dartmouth College, Department of Chemistry, Burke Laboratories, Hanover, NH 03755 (United States)

    2005-03-01

    An analysis of the protein–ligand interactions in two crystal structures of DHFR-TS from C. hominis reveals a possible structural basis for observed antifolate resistance in C. hominis DHFR. A comparison with the structure of human DHFR reveals residue substitutions that may be exploited for the design of species-selective inhibitors. Cryptosporidium hominis is a protozoan parasite that causes acute gastrointestinal illness. There are no effective therapies for cryptosporidiosis, highlighting the need for new drug-lead discovery. An analysis of the protein–ligand interactions in two crystal structures of dihydrofolate reductase-thymidylate synthase (DHFR-TS) from C. hominis, determined at 2.8 and 2.87 Å resolution, reveals that the interactions of residues Ile29, Thr58 and Cys113 in the active site of C. hominis DHFR provide a possible structural basis for the observed antifolate resistance. A comparison with the structure of human DHFR reveals active-site differences that may be exploited for the design of species-selective inhibitors.

  18. Crystallization of bi-functional ligand protein complexes.

    Science.gov (United States)

    Antoni, Claudia; Vera, Laura; Devel, Laurent; Catalani, Maria Pia; Czarny, Bertrand; Cassar-Lajeunesse, Evelyn; Nuti, Elisa; Rossello, Armando; Dive, Vincent; Stura, Enrico Adriano

    2013-06-01

    Homodimerization is important in signal transduction and can play a crucial role in many other biological systems. To obtaining structural information for the design of molecules able to control the signalization pathways, the proteins involved will have to be crystallized in complex with ligands that induce dimerization. Bi-functional drugs have been generated by linking two ligands together chemically and the relative crystallizability of complexes with mono-functional and bi-functional ligands has been evaluated. There are problems associated with crystallization with such ligands, but overall, the advantages appear to be greater than the drawbacks. The study involves two matrix metalloproteinases, MMP-12 and MMP-9. Using flexible and rigid linkers we show that it is possible to control the crystal packing and that by changing the ligand-enzyme stoichiometric ratio, one can toggle between having one bi-functional ligand binding to two enzymes and having the same ligand bound to each enzyme. The nature of linker and its point of attachment on the ligand can be varied to aid crystallization, and such variations can also provide valuable structural information about the interactions made by the linker with the protein. We report here the crystallization and structure determination of seven ligand-dimerized complexes. These results suggest that the use of bi-functional drugs can be extended beyond the realm of protein dimerization to include all drug design projects. Copyright © 2013 Elsevier Inc. All rights reserved.

  19. A Capillary Electrochromatographic Microchip Packed with Self-Assembly Colloidal Carboxylic Silica Beads

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, In Sun; Kim, Shin Seon; Park, Jong Man [Konkuk University, Seoul (Korea, Republic of)

    2012-04-15

    An electrochromatographic microchip with carboxyl-group-derivatized mono-disperse silica packing was prepared from the corresponding colloidal silica solution by utilizing capillary action and self-assembly behavior. The silica beads in water were primed by the capillary action toward the ends of cross-patterned microchannel on a cyclic olefinic copolymer (COC) substrate. Slow evaporation of water at the front of packing promoted the self-assembled packing of the beads. After thermally binding a cover plate on the chip substrate, reservoirs for sample solutions were fabricated at the ends of the microchannel. The packing at the entrances of the microchannel was silver coated to fix utilizing an electroless silver-plating technique to prevent the erosion of the packed structure caused by the sudden switching of a high voltage DC power source. The electrochromatographic behavior of the microchip was explored and compared to that of the microchip with bare silica packing in basic borate buffer. Electrophoretic migration of Rhodamine B was dominant in the microchip with the carboxyl-derivatized silica packing that resulted in a migration approximated twice as fast, while the reversible adsorption was dominant in the bare silica-packed microchip. Not only the faster migration rates of the negatively charged FITC-derivatives of amino acids but also the different migration due to the charge interaction at the packing surface were observed. The electrochromatographic characteristics were studied in detail and compared with those of the bare silica packed microchip in terms of the packing material, the separation potential, pH of the running buffer, and also the separation channel length

  20. Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

    KAUST Repository

    Wang, Haitao; Bai, Fuquan; Jia, Xiaoshi; Cao, Di; Ravva, Mahesh Kumar; Bredas, Jean-Luc; Qu, Songnan; Bai, Binglian; Zhang, Hongxing; Li, Min

    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

  1. A putative siderophore-interacting protein from the marine bacterium Shewanella frigidimarina NCIMB 400: cloning, expression, purification, crystallization and X-ray diffraction analysis

    Energy Technology Data Exchange (ETDEWEB)

    Trindade, Inês B.; Fonseca, Bruno M. [Universidade Nova de Lisboa, Avenida da República (EAN), 2780-157 Oeiras (Portugal); Matias, Pedro M. [Universidade Nova de Lisboa, Avenida da República (EAN), 2780-157 Oeiras (Portugal); Instituto de Biologia Experimental e Tecnológica (iBET), Apartado 12, 2780-901 Oeiras (Portugal); Louro, Ricardo O.; Moe, Elin, E-mail: elinmoe@itqb.unl.pt [Universidade Nova de Lisboa, Avenida da República (EAN), 2780-157 Oeiras (Portugal)

    2016-08-09

    The gene encoding a putative siderophore-interacting protein from the marine bacterium S. frigidimarina was successfully cloned, followed by expression and purification of the gene product. Optimized crystals diffracted to 1.35 Å resolution and preliminary crystallographic analysis is promising with respect to structure determination and increased insight into the poorly understood molecular mechanisms underlying iron acquisition. Siderophore-binding proteins (SIPs) perform a key role in iron acquisition in multiple organisms. In the genome of the marine bacterium Shewanella frigidimarina NCIMB 400, the gene tagged as SFRI-RS12295 encodes a protein from this family. Here, the cloning, expression, purification and crystallization of this protein are reported, together with its preliminary X-ray crystallographic analysis to 1.35 Å resolution. The SIP crystals belonged to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 48.04, b = 78.31, c = 67.71 Å, α = 90, β = 99.94, γ = 90°, and are predicted to contain two molecules per asymmetric unit. Structure determination by molecular replacement and the use of previously determined ∼2 Å resolution SIP structures with ∼30% sequence identity as templates are ongoing.

  2. Depth-of-interaction measurement in a single-layer crystal array with a single-ended readout using digital silicon photomultiplier

    International Nuclear Information System (INIS)

    Lee, Min Sun; Lee, Jae Sung

    2015-01-01

    We present the first experimental evaluation of a depth-of-interaction (DOI) positron emission tomography (PET) detector using a digital silicon photomultiplier (dSiPM). To measure DOI information from a mono-layer array of scintillation crystals with a single-ended readout, our group has previously proposed and developed a new method based on light spread using triangular reflectors. Since this method relies on measurement of the light distribution, dSiPM, which has a fully digital interface, has several merits for our DOI measurement. The DOI PET detector comprised of a dSiPM sensor (DPC-3200-22-44) coupled with a 14   ×   14 array of 2 mm  ×  2 mm  ×  20 mm unpolished LGSO crystals. All crystals were covered with triangular reflectors. To obtain a good performance of the DOI PET detector, several parameters of detector were selected as a preliminary experiment. Detector performance was evaluated with the selected parameters and the optimal experimental setup, and a DOI measurement was conducted by irradiating the crystal block at five DOI positions spaced at intervals of 4 mm. Maximum-likelihood estimation was employed for DOI positioning and the optimal DOI estimation scheme was also investigated in this study. As a result, the DOI PET detector showed clear crystal identification. The energy resolution (full-width at half-maximum (FWHM)) averaged over all depths was 10.21%  ±  0.15% at 511 keV, and time resolution averaged over all depths was 1198.61   ±   39.70 ps FWHM. The average DOI positioning accuracy for all depths was 74.22%  ±  6.77%, which equates to DOI resolution of 4.67 mm. Energy and DOI resolutions were uniform over all crystal positions except for the back parts of the array. Furthermore, additional simulation studies were conducted to verify the results of our DOI measurement method that is combined with dSiPM technology. In conclusion, our continuous DOI PET detector

  3. 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.

  4. The general packed column : an analytical solution

    NARCIS (Netherlands)

    Gielen, J.L.W.

    2000-01-01

    The transient behaviour of a packed column is considered. The column, uniformly packed on a macroscopic scale, is multi-structured on the microscopic level: the solid phase consists of particles, which may differ in incidence, shape or size, and other relevant physical properties. Transport in the

  5. 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

  6. 7 CFR 982.11 - Pack.

    Science.gov (United States)

    2010-01-01

    ... according to size, internal quality, and external appearance and condition of hazelnuts packed in accordance... 7 Agriculture 8 2010-01-01 2010-01-01 false Pack. 982.11 Section 982.11 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and...

  7. 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.

  8. New investigations of the guanine trichloro cuprate(II) complex crystal

    Science.gov (United States)

    Fabijanić, Ivana; Matković-Čalogović, Dubravka; Pilepić, Viktor; Ivanišević, Irena; Mohaček-Grošev, Vlasta; Sanković, Krešimir

    2017-01-01

    Crystals of the guanine trichloro cuprate(II) complex, (HGua)2[Cu2Cl6]·2H2O (HGua = protonated guanine), were prepared and analysed by spectroscopic (IR, Raman) and computational methods. A new single-crystal X-ray diffraction analysis was conducted to obtain data with lower standard uncertainties than those in the previously published structure. Raman and IR spectroscopy and quantum-mechanical analysis gave us new insight into the vibrational states of the (HGua)2[Cu2Cl6]·2H2O crystal. The vibrational spectra of the crystal were assigned by performing a normal coordinate analysis for a free dimer with a centre of inversion as the only symmetry element. The stretching vibration observed at 279 cm-1 in the infrared spectrum corresponds to the N-Cu bond. The noncovalent interaction (NCI) plots and quantum theory of atoms in molecules (QTAIM) analysis of the electron density obtained from periodic DFT calculations elucidated the interactions that exist within the crystal structure. Closed-shell ionic attractions, as well as weak and medium strength hydrogen bonds, prevailed in the crystal packing.

  9. Crystal Structures of the Helicobacter pylori MTAN Enzyme Reveal Specific Interactions between S-Adenosylhomocysteine and the 5'-Alkylthio Binding Subsite

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Vidhi [Univ. of Toledo, OH (United States); Ronning, Donald R. [Univ. of Toledo, OH (United States)

    2012-11-13

    The bacterial 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (MTAN) enzyme is a multifunctional enzyme that catalyzes the hydrolysis of the N-ribosidic bond of at least four different adenosine-based metabolites: S-adenosylhomocysteine (SAH), 5'-methylthioadenosine (MTA), 5'-deoxyadenosine (5'-DOA), and 6-amino-6-deoxyfutalosine. These activities place the enzyme at the hub of seven fundamental bacterial metabolic pathways: S-adenosylmethionine (SAM) utilization, polyamine biosynthesis, the purine salvage pathway, the methionine salvage pathway, the SAM radical pathways, autoinducer-2 biosynthesis, and menaquinone biosynthesis. The last pathway makes MTAN essential for Helicobacter pylori viability. Although structures of various bacterial and plant MTANs have been described, the interactions between the homocysteine moiety of SAH and the 5'-alkylthiol binding site of MTAN have never been resolved. We have determined crystal structures of an inactive mutant form of H. pylori MTAN bound to MTA and SAH to 1.63 and 1.20 Å, respectively. The active form of MTAN was also crystallized in the presence of SAH, allowing the determination of the structure of a ternary enzyme–product complex resolved at 1.50 Å. These structures identify interactions between the homocysteine moiety and the 5'-alkylthiol binding site of the enzyme. This information can be leveraged for the development of species-specific MTAN inhibitors that prevent the growth of H. pylori.

  10. Computational strain gradient crystal plasticity

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Kysar, Jeffrey W.

    2014-01-01

    A numerical method for viscous strain gradient crystal plasticity theory is presented, which incorporates both energetic and dissipative gradient effects. The underlying minimum principles are discussed as well as convergence properties of the proposed finite element procedure. Three problems...... 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...... oriented face centered cubic crystals are developed in terms of the crystallographic slip parameters. The effect on geometrically necessary dislocation structures introduced by plastic deformation is investigated as a function of the ratio of void radius to plasticity length scale....

  11. 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.

  12. 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 ...

  13. Packing configuration performance for small stem diameters

    International Nuclear Information System (INIS)

    Aikin, J.A.; Spence, C.G.; Cumming, D.

    1997-01-01

    The extensive use of graphite packing and its excellent track record for large isolating valves in CANDU, Primary Heat Transfer (PHT) systems has resulted in an increased application of graphite packing on the conventional side. Many of these applications are in air operated valves (AOVs) where the packing sets are used on small stem diameters (<1 inch) with frequent short-cycling strokes (± 10% of full stroke). The direct application of the proven packing configurations for large isolated valves to control valve application has generated problems such as stiction, packing wear and, in isolated cases, stem stall. To address this issue, a test program was conducted at AECL, CRL by MED branch. The testing showed that by reconfiguring the packing sets and using PTFE wafers reductions in stem friction of 50% at ambient conditions, a 3 fold at hot conditions are achievable. The test program also demonstrated benefits gained in packing wear with different stem roughness finishes and the potential need to exercise small stems valves that see less than full stroke cycling. The paper describes the tests results and provides field support experience. (author)

  14. Crystal structure and characterization of a novel layered copper-lithium phosphonate with antiferromagnetic intrachain Cu(II)···Cu(II) interactions

    Energy Technology Data Exchange (ETDEWEB)

    Abdelbaky, Mohammed S.M. [Departments of Physical and Analytical Chemistry and Organic and Inorganic Chemistry, University of Oviedo-CINN, 33006 Oviedo (Spain); Amghouz, Zakariae [Scientific and Technical Services, University of Oviedo-CINN, 33006 Oviedo (Spain); Department of Materials Science and Metallurgical Engineering, University of Oviedo, Campus Universitario, 33203 Gijón (Spain); Blanco, David Martínez [Scientific and Technical Services, University of Oviedo-CINN, 33006 Oviedo (Spain); García-Granda, Santiago; García, José R. [Departments of Physical and Analytical Chemistry and Organic and Inorganic Chemistry, University of Oviedo-CINN, 33006 Oviedo (Spain)

    2017-04-15

    Novel metal phosphonate [CuLi(PPA)] [H{sub 3}PPA=3-phosphonopropionic acid] was synthesized hydrothermally and characterized by single-crystal X-ray diffraction, powder X-ray diffraction, scanning electron microscopy, infrared spectroscopy, and thermogravimetric analysis. It crystallizes in the space group C2/c, with cell parameters a=21.617(2) Å, b=4.9269(2) Å, c=14.342(1) Å, β=132.3(2)°, and Z=8. Its framework is built up from a main trimer, acting as a secondary building unit (SBU), which is formed by vertex-shared between two (LiO{sub 4}) and one (Cu(1)O{sub 4}) polyhedra. These units repeat along b-axis forming infinite inorganic chains, these chains are in turn cross-linked by corner sharing with (Cu(2)O{sub 4}) polyhedra to produce inorganic layers lying in the bc-plane. The neighboring layers are connected through the PPA ligand, leading to a 3D pillared-layered structure. The topological analysis reveals that the compound exhibits 3,4,10-c net. Finally, magnetic susceptibility measurement of this compound over the temperature range of 2–300 K reveals the occurrence of weak antiferromagnetic intrachain interactions. - Graphical abstract: Hydrothermal synthesis and structural characterization of a novel lithium-copper phosphonate, formulated as [CuLi(PPA)] (H{sub 3}PPA=3-phosphonopropionic acid), have been reported. This compound has a 3D pillared-layered structure with 3,4,10-c net topology. The magnetic susceptibility data over the temperature range of 2–300 K reveals the occurrence of weak antiferromagnetic interactions. - Highlights: • Novel metal phosphonate, [CuLi(PPA)] (1), has been synthesized and characterized. • Compound 1 has a 3D pillared-layered structure with 3,4,10-c net topology. • Magnetic susceptibility data reveals the occurrence of weak antiferromagnetic interactions.

  15. Hashish Body Packing: A Case Report

    Directory of Open Access Journals (Sweden)

    Manuel Jesus Soriano-Perez

    2009-01-01

    Full Text Available A 42-year-old African male was brought by the police to the emergency department under suspicion of drug smuggling by body-packing. Plain abdominal radiograph showed multiple foreign bodies within the gastrointestinal tract. Contrast-enhanced abdominal CT confirmed the findings, and the patient admitted to have swallowed “balls” of hashish. Body-packing is a recognized method of smuggling drugs across international borders. Body packers may present to the emergency department because of drug toxicity, intestinal obstruction, or more commonly, requested by law-enforcement officers for medical confirmation or exclusion of suspected body packing.

  16. Improved Taxation Rate for Bin Packing Games

    Science.gov (United States)

    Kern, Walter; Qiu, Xian

    A cooperative bin packing game is a N-person game, where the player set N consists of k bins of capacity 1 each and n items of sizes a 1, ⋯ ,a n . The value of a coalition of players is defined to be the maximum total size of items in the coalition that can be packed into the bins of the coalition. We present an alternative proof for the non-emptiness of the 1/3-core for all bin packing games and show how to improve this bound ɛ= 1/3 (slightly). We conjecture that the true best possible value is ɛ= 1/7.

  17. Crystal structure of 3-{1′-[3,5-bis(trifluoromethylphenyl]ferrocenyl}-4-bromothiophene

    Directory of Open Access Journals (Sweden)

    Elisabeth A. Poppitz

    2014-10-01

    Full Text Available The molecular structure of the title compound, [Fe(C9H6BrS(C13H7F6], consists of a ferrocene backbone with a bis(trifluoromethylphenyl group at one cyclopentadienyl ring and a thiophene heterocycle at the other cyclopentadienyl ring. The latter is disordered over two sets of sites in a 0.6:0.4 ratio. In the crystal structure, intramolecular π–π interactions between the thienyl and the phenyl substituent [centroid–centroid distance 3.695 (4 Å] and additional weak T-shaped π–π interactions between the thienyl and the phenyl-substituted cyclopentadienyl ring [4.688 (6 Å] consolidate the crystal packing.

  18. Towards true 3D textural analysis; using your crystal mush wisely.

    Science.gov (United States)

    Jerram, D. A.; Morgan, D. J.; Pankhurst, M. J.

    2014-12-01

    The crystal cargo that is found in volcanic and plutonic rocks contains a wealth of information about magmatic mush processes, crystallisation history, crystal entrainment and recycling. Phenocryst populations predominantly record episodes of growth/nucleation and bulk geochemical changes within an evolving crystal-melt body. Ante- and xeno-crysts provide useful clues to the nature of mush interaction with wall rock and with principal magma(s). Furthermore, crystal evolutions (core to rim) record pathways through pressure, temperature and compositional space. These can often illustrate complex recycling within systems, describing the plumbing architecture. Understanding this architecture underpins our knowledge of how igneous systems can interact with the crust, grow, freeze, re-mobilise and prime for eruption. Initially, 2D studies produced corrected 3D crystal size distributions to help provide information about nucleation and residence times. It immediately became clear that crystal shape is an important factor in determining the confidence placed upon 3D reconstructions of 2D data. Additionally studies utilised serial sections of medium- to coarse-grain-size populations which allowed 3D reconstruction using modelling software to be improved, since size and shape etc. can be directly constrained. Finally the advent of textural studies using X-ray tomography has revolutionised the way in which we can inspect the crystal cargo in mushy systems, allowing us to image in great detail crystal packing arrangements, 3D CSDs, shapes and orientations etc. The latest most innovative studies use X-ray micro-computed tomography to rapidly characterise chemical populations within the crystal cargo, adding a further dimension to this approach, and implies the ability to untangle magmatic chemical components to better understand their individual and combined evolution. In this contribution key examples of the different types of textural analysis techniques in 2D and 3D

  19. Supramolecular network through Nsbnd H…O, Osbnd H…O and Csbnd H…O hydrogen bonding interaction and density functional theory studies of 4-methylanilinium-3-carboxy-4-hydroxybenzenesulphonate crystal

    Science.gov (United States)

    Rajkumar, M.; Muthuraja, P.; Dhandapani, M.; Chandramohan, A.

    2018-02-01

    By utilizing the hydrogen bonding strategy, 4-methylanilinium-3-hydroxy-4-corboxy-benzenesulphonate (4MABS), an organic proton transfer molecular salt was synthesized and single crystals of it were successfully grown by slow solvent evaporation solution growth technique at ambient temperature. The 1H and 13C NMR spectra were recorded to establish the molecular structure of the title salt. The single crystal XRD analysis reveals that the title salt crystallizes in monoclinic crystal system with centrosymmetric space group, P21/n. Further, the title salt involves extensive intermolecular Nsbnd H…O, Osbnd H…O and Csbnd H…O as well as intramolecular Osbnd H…O hydrogen bonding interactions to construct supramolecular architecture. All quantum chemical calculations were performed at the level of density functional theory (DFT) with B3LYP functional using 6-311G (d,p) basis atomic set. The photoluminescence spectrum was recorded to explore the emission property of the title crystal. The presence of the various vibrational modes and functional groups in the synthesized salt was confirmed by FT-IR studies. The thermal behaviour of title crystal was established employing TG/DTA analyses. The mechanical properties of the grown crystal were determined by Vicker's microhardness studies. Dielectric measurements were carried out on the grown crystal at a different temperature to evaluate electrical properties.

  20. Comparing the efficacy of mature mud pack and hot pack treatments for knee osteoarthritis.

    Science.gov (United States)

    Sarsan, Ayşe; Akkaya, Nuray; Ozgen, Merih; Yildiz, Necmettin; Atalay, Nilgun Simsir; Ardic, Fusun

    2012-01-01

    The objective of this study is to compare the efficacy of mature mud pack and hot pack therapies on patients with knee osteoarthritis. This study was designed as a prospective, randomized-controlled, and single-blinded clinical trial. Twenty-seven patients with clinical and radiologic evidence of knee osteoarthritis were randomly assigned into two groups and were treated with mature mud packs (n 15) or hot packs (n=12). Patients were evaluated for pain [based on the visual analog scale (VAS)], function (WOMAC, 6 min walking distance), quality of life [Short Form-36 (SF-36)], and serum levels of tumor necrosis factor-alpha (TNF-α), interleukin-6 (IL-6), and insulin-like growth factor-1 (IGF-1) at baseline, post-treatment, and 3 and 6~months after treatment. The mud pack group shows a significant improvement in VAS, pain, stifness, and physical function domains of WOMAC. The difference between groups of pain and physical activity domains is significant at post-treatment in favor of mud pack. For a 6 min walking distance, mud pack shows significant improvement, and the difference is significant between groups in favor of mud pack at post-treatment and 3 and 6 months after treatment. Mud pack shows significant improvement in the pain subscale of SF-36 at the third month continuing until the sixth month after the treatment. Significant improvements are found for the social function, vitality/energy, physical role disability, and general health subscales of SF-36 in favor of the mud pack compared with the hot pack group at post-treatment. A significant increase is detected for IGF-1 in the mud pack group 3 months after treatment compared with the baseline, and the difference is significant between groups 3 months after the treatment. Mud pack is a favorable option compared with hotpack for pain relief and for the improvement of functional conditions in treating patients with knee osteoarthritis.

  1. Packing a Box with Bricks.

    Science.gov (United States)

    Jepsen, Charles H.

    1991-01-01

    Presented are solutions to variations of a combinatorics problem from a recent International Mathematics Olympiad. In particular, the matrix algebra solution illustrates an interaction among the undergraduate areas of geometry, combinatorics, linear algebra, and group theory. (JJK)

  2. Nuclear interactions for 15 GeV/c protons and pions under random and channeling conditions in germanium single crystals

    CERN Document Server

    Andersen, S K; Fich, O.; Golovchenko, J.A.; Nielsen, Henry; Schiott, H.E.; Uggerhoj, E.; Vraast-Thomsen, C.; Charpak, Georges; Petersen, G.; Sauli, F.; Ponpon, J.P.; Siffert, P.

    1978-01-01

    Strong directional effects for nuclear-reaction probabilities have been observed when 15 GeV/ c protons and pions are incident on a 4.2 mm Ge single crystal. In the random situation, our measurements are in agreement with Glauber's theory of diffraction scattering and with published particle-production data. When protons are incident in an aligned direction, the nuclear-reaction probabilities fall off very drastically but in a way which is in agreement with standard channeling theory; for aligned negative pions where a simple channeling theory is lacking, there is some experimental indication that nuclear-reaction probabilities are enhanced compared to the corresponding random rates, an indication which is supported by detailed computer-simulation studies.

  3. Unexpected ferromagnetic interaction in a new tetranuclear copper(II) complex: synthesis, crystal structure, magnetic properties, and theoretical studies.

    Science.gov (United States)

    Fondo, Matilde; García-Deibe, Ana M; Corbella, Monstserrat; Ruiz, Eliseo; Tercero, Javier; Sanmartín, Jesús; Bermejo, Manuel R

    2005-07-11

    The new tetranuclear carbonate complex [Cu2L)2(CO3)] x 8H2O (1 x 8H2O) (H3L = (2-(2-hydroxyphenyl)-1,3-bis[4-(2-hydroxyphenyl)-3-azabut-3-enyl]-1,3-imidazolidine) has been obtained by two different synthetic routes and fully characterized. Recrystallization of 1 x 8H2O in methanol yields single crystals of {[(Cu2L)2(CO3)]}2 x 12H2O (1 x 6H2O), suitable for X-ray diffraction studies. The crystal structure of 1 x 6H2O shows two crystallographically different tetranuclear molecules in the asymmetric unit, 1a and 1b. Both molecules can be understood as self-assembled from two dinuclear [Cu2L]+ cations, joined by a mu4-eta(2):eta(1):eta(1) carbonate ligand. The copper atoms of each crystallographically different [(Cu2L)2(CO3)] molecule present miscellaneous coordination polyhedra: in both 1a and 1b, two metal centers are in square pyramidal environments, one displays a square planar chromophore and the other one has a geometry that can be considered as an intermediate between square pyramid and trigonal bipyramid. Magnetic studies reveal net intramolecular ferromagnetic coupling between the metal atoms. Density functional calculations allow the assignment of the different magnetic coupling constants and explain the unexpected ferromagnetic behavior, because of the presence of an unusual NCN bridging moiety and countercomplementarity of the phenoxo (or carbonate) and NCN bridges.

  4. Packing circles and spheres on surfaces

    KAUST Repository

    Schiftner, Alexander; Hö binger, Mathias; Wallner, Johannes; Pottmann, Helmut

    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.

  5. Packing in Two and Three Dimensions

    National Research Council Canada - National Science Library

    Martins, Gustavo H

    2003-01-01

    ...), the Multidimensional Knapsack Problem (MD-KP), and the Multidimensional Bin Packing Problem (MD-BPP). In these problems, there is a set of items, with rectangular dimensions, and a set of large containers, or bins, also with rectangular dimensions...

  6. Prevention and suppression of metal packing fires.

    Science.gov (United States)

    Roberts, Mark; Rogers, William J; Sam Mannan, M; Ostrowski, Scott W

    2003-11-14

    Structured packing has been widely used because of large surface area that makes possible columns with high capacity and efficiency. The large surface area also contributes to fire hazards because of hydrocarbon deposits that can easily combust and promote combustion of the thin metal packing materials. Materials of high surface area that can fuel fires include reactive metals, such as titanium, and materials that are not considered combustible, such as stainless steel. Column design and material selection for packing construction is discussed together with employee training and practices for safe column maintenance and operations. Presented also are methods and agents for suppression of metal fires. Guidance for prevention and suppression of metal fires is related to incidents involving packing fires in columns.

  7. 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.

  8. 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.

  9. Packing circles and spheres on surfaces

    KAUST Repository

    Schiftner, Alexander; Hö binger, Mathias; Wallner, Johannes; Pottmann, Helmut

    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.

  10. Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.

    Science.gov (United States)

    Karabulut, Sedat; Namli, Hilmi; Kurtaran, Raif; Yildirim, Leyla Tatar; Leszczynski, Jerzy

    2014-03-01

    The title compound, N-3-hydroxyphenyl-4-methoxybenzamide (3) was prepared by the acylation reaction of 3-aminophenol (1) and 4-metoxybenzoylchloride (2) in THF and characterized by ¹H NMR, ¹³C NMR and elemental analysis. Molecular structure of the crystal was determined by single crystal X-ray diffraction and DFT calculations. 3 crystallizes in monoclinic P2₁/c space group. The influence of intermolecular interactions (dimerization and crystal packing) on molecular geometry has been evaluated by calculations performed for three different models; monomer (3), dimer (4) and dimer with added unit cell contacts (5). Molecular structure of 3, 4 and 5 was optimized by applying B3LYP method with 6-31G+(d,p) basis set in gas phase and compared with X-ray crystallographic data including bond lengths, bond angles and selected dihedral angles. It has been concluded that although the crystal packing and dimerization have a minor effect on bond lengths and angles, however, these interactions are important for the dihedral angles and the rotational conformation of aromatic rings. Copyright © 2013 Elsevier Inc. All rights reserved.

  11. Design and simulation of a novel method for determining depth-of-interaction in a PET scintillation crystal array using a single-ended readout by a multi-anode PMT

    International Nuclear Information System (INIS)

    Ito, Mikiko; Sim, Kwang-Souk; Lee, Jae Sung; Park, Min-Jae; Hong, Seong Jong

    2010-01-01

    PET detectors with depth-of-interaction (DOI) encoding capability allow high spatial resolution and high sensitivity to be achieved simultaneously. To obtain DOI information from a mono-layer array of scintillation crystals using a single-ended readout, the authors devised a method based on light spreading within a crystal array and performed Monte Carlo simulations with individual scintillation photon tracking to prove the concept. A scintillation crystal array model was constructed using a grid method. Conventional grids are constructed using comb-shaped reflector strips with rectangular teeth to isolate scintillation crystals optically. However, the authors propose the use of triangularly shaped teeth, such that scintillation photons spread only in the x-direction in the upper halves of crystals and in the y-direction in lower halves. DOI positions can be estimated by considering the extent of two-dimensional light dispersion, which can be determined from the multiple anode outputs of a position-sensitive PMT placed under the crystal array. In the main simulation, a crystal block consisting of a 29 x 29 array of 1.5 mm x 1.5 mm x 20 mm crystals and a multi-anode PMT with 16 x 16 pixels were used. The effects of crystal size and non-uniform PMT output gain were also explored by simulation. The DOI resolution estimated for 1.5 x 1.5 x 20 mm 3 crystals was 2.16 mm on average. Although the flood map was depth dependent, each crystal was well identified at all depths when a corner of the crystal array was irradiated with 511 keV gamma rays (peak-to-valley ratio ∼9:1). DOI resolution was better than 3 mm up to a crystal length of 28 mm with a 1.5 x 1.5 mm 2 or 2.0 x 2.0 mm 2 crystal surface area. The devised light-sharing method allowed excellent DOI resolutions to be obtained without the use of dual-ended readout or multiple crystal arrays.

  12. Control of piezoelectricity in amino acids by supramolecular packing.

    Science.gov (United States)

    Guerin, Sarah; Stapleton, Aimee; Chovan, Drahomir; Mouras, Rabah; Gleeson, Matthew; McKeown, Cian; Noor, Mohamed Radzi; Silien, Christophe; Rhen, Fernando M F; Kholkin, Andrei L; Liu, Ning; Soulimane, Tewfik; Tofail, Syed A M; Thompson, Damien

    2018-02-01

    Piezoelectricity, the linear relationship between stress and induced electrical charge, has attracted recent interest due to its manifestation in biological molecules such as synthetic polypeptides or amino acid crystals, including gamma (γ) glycine. It has also been demonstrated in bone, collagen, elastin and the synthetic bone mineral hydroxyapatite. Piezoelectric coefficients exhibited by these biological materials are generally low, typically in the range of 0.1-10 pm V -1 , limiting technological applications. Guided by quantum mechanical calculations we have measured a high shear piezoelectricity (178 pm V -1 ) in the amino acid crystal beta (β) glycine, which is of similar magnitude to barium titanate or lead zirconate titanate. Our calculations show that the high piezoelectric coefficients originate from an efficient packing of the molecules along certain crystallographic planes and directions. The highest predicted piezoelectric voltage constant for β-glycine crystals is 8 V mN -1 , which is an order of magnitude larger than the voltage generated by any currently used ceramic or polymer.

  13. Control of piezoelectricity in amino acids by supramolecular packing

    Science.gov (United States)

    Guerin, Sarah; Stapleton, Aimee; Chovan, Drahomir; Mouras, Rabah; Gleeson, Matthew; McKeown, Cian; Noor, Mohamed Radzi; Silien, Christophe; Rhen, Fernando M. F.; Kholkin, Andrei L.; Liu, Ning; Soulimane, Tewfik; Tofail, Syed A. M.; Thompson, Damien

    2018-02-01

    Piezoelectricity, the linear relationship between stress and induced electrical charge, has attracted recent interest due to its manifestation in biological molecules such as synthetic polypeptides or amino acid crystals, including gamma (γ) glycine. It has also been demonstrated in bone, collagen, elastin and the synthetic bone mineral hydroxyapatite. Piezoelectric coefficients exhibited by these biological materials are generally low, typically in the range of 0.1-10 pm V-1, limiting technological applications. Guided by quantum mechanical calculations we have measured a high shear piezoelectricity (178 pm V-1) in the amino acid crystal beta (β) glycine, which is of similar magnitude to barium titanate or lead zirconate titanate. Our calculations show that the high piezoelectric coefficients originate from an efficient packing of the molecules along certain crystallographic planes and directions. The highest predicted piezoelectric voltage constant for β-glycine crystals is 8 V mN-1, which is an order of magnitude larger than the voltage generated by any currently used ceramic or polymer.

  14. Granular packing as model glass formers

    International Nuclear Information System (INIS)

    Wang Yujie

    2017-01-01

    Static granular packings are model hard-sphere glass formers. The nature of glass transition has remained a hotly debated issue. We review recent experimental progresses in using granular materials to study glass transitions. We focus on the growth of glass order with five-fold symmetry in granular packings and relate the findings to both geometric frustration and random first-order phase transition theories. (paper)

  15. Integrality gap analysis for bin packing games

    NARCIS (Netherlands)

    Kern, Walter; Qui, X.

    A cooperative bin packing game is an $N$-person game, where the player set $N$ consists of $k$ bins of capacity 1 each and $n$ items of sizes $a_1,\\dots,a_n$. The value $v(S)$ of a coalition $S$ of players is defined to be the maximum total size of items in $S$ that can be packed into the bins of

  16. Development of a leadership resource pack

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-07-01

    The pack contains notes and presentation material for OSD inspectors to help them prepare for health and safety discussions with senior managers. The successful application of the leadership resource pack depends on an inspector gaining familiarity with the contents of the pack. Flexibility and adaptability were considered crucial factors in developing the contents. The pack is not considered a substitute for an inspector's own experience, knowledge or substitute for prior research. The leadership resource pack is intended as a source of knowledge and good practice that demonstrates how positive leadership can drive a health and safety agenda alongside business considerations. The benefits of the leadership resource pack include: the creation of a flexible tool that inspectors can use to highlight key leadership messages in health and safety; the development of a seven-stage model for characterising senior management commitment; practical examples of how leadership in health and safety management was felt throughout nine organisations; ideas for devising an aide memoire for specific discussions with senior managers. (author)

  17. Decontamination of pesticide packing using ionizing radiation

    International Nuclear Information System (INIS)

    Duarte, C.L.; Mori, M.N.; Kodama, Yasko; Oikawa, H.; Sampa, M.H.O.

    2007-01-01

    The Brazilian agriculture activities have consumed about 288,000 tons of pesticides per year conditioned in about 107,000,000 packing with weight of approximately 23,000 tons. The discharge of empty plastic packing of pesticides can be an environmental concern causing problems to human health, animals, and plants if done without inspection and monitoring. The objective of this work is to study the ionizing radiation effect in the main pesticides used in Brazil for plastic packing decontamination. Among the commercial pesticides, chlorpyrifos has significant importance because of its wide distribution and extensive use and persistence. The radiation-induced degradation of chlorpyrifos in liquid samples and in polyethylene pack was studied by gamma radiolysis. Packing of high-density polyethylene (HDPE) three layer coextruded, named COEX, contaminated with chlorpyrifos, were irradiated using both a multipurpose Co-60 gamma irradiator and a gamma source with 5000 Ci total activity Gamma cell type. The chemical analysis of the chlorpyrifos was made using a gas chromatography associated to the Mass Spectrometry-GCMS from Shimadzu Model QP 5000. Gamma radiation was efficient for removing chlorpyrifos from the plastic packing, in all studied cases

  18. Decontamination of pesticide packing using ionizing radiation

    Energy Technology Data Exchange (ETDEWEB)

    Duarte, C.L. [Instituto de Pesquisas Energeticas e Nucleares-IPEN-CNEN/SP Av. Lineu Prestes 2.242, 05508-900, Sao Paulo, SP (Brazil)], E-mail: clduarte@ipen.br; Mori, M.N.; Kodama, Yasko; Oikawa, H.; Sampa, M.H.O. [Instituto de Pesquisas Energeticas e Nucleares-IPEN-CNEN/SP Av. Lineu Prestes 2.242, 05508-900, Sao Paulo, SP (Brazil)

    2007-11-15

    The Brazilian agriculture activities have consumed about 288,000 tons of pesticides per year conditioned in about 107,000,000 packing with weight of approximately 23,000 tons. The discharge of empty plastic packing of pesticides can be an environmental concern causing problems to human health, animals, and plants if done without inspection and monitoring. The objective of this work is to study the ionizing radiation effect in the main pesticides used in Brazil for plastic packing decontamination. Among the commercial pesticides, chlorpyrifos has significant importance because of its wide distribution and extensive use and persistence. The radiation-induced degradation of chlorpyrifos in liquid samples and in polyethylene pack was studied by gamma radiolysis. Packing of high-density polyethylene (HDPE) three layer coextruded, named COEX, contaminated with chlorpyrifos, were irradiated using both a multipurpose Co-60 gamma irradiator and a gamma source with 5000 Ci total activity Gamma cell type. The chemical analysis of the chlorpyrifos was made using a gas chromatography associated to the Mass Spectrometry-GCMS from Shimadzu Model QP 5000. Gamma radiation was efficient for removing chlorpyrifos from the plastic packing, in all studied cases.

  19. Hardfacing and packings for improved valve performance

    International Nuclear Information System (INIS)

    Aikin, J.A.; Patrick, J.N.F.; Inglis, I.

    2003-01-01

    The CANDU Owners Group (COG), Chemistry, Materials and Components (CMC) Program has supported an ongoing program on valve maintenance and performance for several years. An overview is presented of recent work on iron-based hardfacing, packing qualification, friction testing of polytetrafluoroethylene (PTFE) packings, and an investigation of re-torquing valve packing. Based on this program, two new valve-packing materials have been qualified for use in CANDU stations. By doing this, CANDU maintenance can avoid having only one packing qualified for station use, as well as assess the potential impact of the industry trend towards using lower gland loads. The results from corrosion tests by AECL and the coefficient of friction studies at Battelle' s tribology testing facilities on Delcrome 910, an iron-based hardfacing alloy, indicate it is an acceptable replacement for Stellite 6 under certain conditions. This information can be used to update in-line valve purchasing specifications. The renewed interest in friction characteristics, and environmental qualification (EQ) of packing containing PTFE has resulted in a new test program in these areas. The COG-funded valve programs have resulted in modifications to design specifications for nuclear station in-line valves and have led to better maintenance practices and valve reliability. In the end, this means lower costs and cheaper electricity. (author)

  20. Synthesis, crystal structures, and optical properties of the π-π interacting pyrrolo[2,3-b]quinoxaline derivatives containing 2-thienyl substituent

    Science.gov (United States)

    Goszczycki, Piotr; Stadnicka, Katarzyna; Brela, Mateusz Z.; Grolik, Jarosław; Ostrowska, Katarzyna

    2017-10-01

    Three (E/Z)-diastereoisomers, based on pyrrolo[2,3-b]quinoxaline system as fluorophore and containing: 2-thienylmethyl (1), bis(2-thienylmethyl)-2-aminoethyl (3a), bis(2-thienylmethyl)-3-aminopropyl (3b) groups as substituents, were synthesized and characterized by X-ray structural analysis, PXRD, NMR, UV-Vis as well as fluorescence. These compounds are non-fluorescent in acetonitrile solution, however, they exhibit aggregation induced emission enhancement (AIEE) upon water addition and in solid state. X-ray structural analysis revealed that molecules with 2-thienylmethyl and bis(2-thienylmethyl)-2-aminoethyl groups form dimers and π-stacks through π-π interactions between anitiparallel oriented pyrroloquinoxaline cores with interplanar distances 3.45 Å and 3.20 Å, respectively. Conformation of bis(2-thienylmethyl)-3-aminopropyl group is imposed by incorporated DMSO-d6 solvent molecule and weak intermolecular S-π and CH-π interactions, that prevents π-π interaction between fluorophore cores. The correlation between crystal structure and fluorescent properties of synthesized molecules was discussed. The DFT calculations were performed to rationalize the differences between considered systems.

  1. Direct observation of gliding dislocations interactions with defects in irradiated niobium single crystals by means of the high voltage electronic microscopy (HVEM)

    International Nuclear Information System (INIS)

    Otero, M.P.

    1985-01-01

    The interactions of gliding dislocations with defects in irradiated niobium that result in the formation of dislocations channels. The effects in the mechanical behaviour of [941]- and [441]- oriented Nb single crystals due to oxygen addition, neutron and electron irradiation was observed either by macroscopic deformation in a Instron machine or 'in-situ' deformation in the HVEM-High Voltage Electron Microscope. Some specimens were irradiated at IPNS-Intense Pulsed Neutron Source, at 325 K, with 5 x 10 17 n/cm 2 , others were irradiated with electrons in the HVEM. The interactions between gliding dislocations with clusters point defects and dislocations were observed. The primary mechanism for removal of the clusters by the gliding dislocations was the 'sweeping' of the clusters along with the gliding dislocations. As to the point defects, they were 'swept' by the gliding dislocations and left as aligned loops close to the intersections of the gliding dislocations with the upper and lower specimen surfaces. For the illustration of this phenomena, a schematic drawing was made. The mechanism of 'bowing-out' interaction of dislocations with defect clusters was also observed. The reported anomalous slip observed to operate in the [941]- oriented Nb was also directly observed and a qualitive explanation along with a schematic drawing was proposed. This would explain the softenig observed after the yield stress in the [941]- oriented Nb deformed in the Instron machine. (Author) [pt

  2. Crystal Structure of Bicc1 SAM Polymer and Mapping of Interactions between the Ciliopathy-Associated Proteins Bicc1, ANKS3, and ANKS6.

    Science.gov (United States)

    Rothé, Benjamin; Leettola, Catherine N; Leal-Esteban, Lucia; Cascio, Duilio; Fortier, Simon; Isenschmid, Manuela; Bowie, James U; Constam, Daniel B

    2018-02-06

    Head-to-tail polymers of sterile alpha motifs (SAM) can scaffold large macromolecular complexes. Several SAM-domain proteins that bind each other are mutated in patients with cystic kidneys or laterality defects, including the Ankyrin (ANK) and SAM domain-containing proteins ANKS6 and ANKS3, and the RNA-binding protein Bicc1. To address how their interactions are regulated, we first determined a high-resolution crystal structure of a Bicc1-SAM polymer, revealing a canonical SAM polymer with a high degree of flexibility in the subunit interface orientations. We further mapped interactions between full-length and distinct domains of Bicc1, ANKS3, and ANKS6. Neither ANKS3 nor ANKS6 alone formed macroscopic homopolymers in vivo. However, ANKS3 recruited ANKS6 to Bicc1, and the three proteins together cooperatively generated giant macromolecular complexes. Thus, the giant assemblies are shaped by SAM domains, their flanking sequences, and SAM-independent protein-protein and protein-mRNA interactions. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics

    Science.gov (United States)

    Brela, Mateusz Z.; Boczar, Marek; Malec, Leszek M.; Wójcik, Marek J.; Nakajima, Takahito

    2018-05-01

    Hydrogen bond networks in uracil, 1-methyluracil and 1-methyl-4-thiouracil were studied by ab initio molecular dynamics as well as analysis of the orbital interactions. The power spectra calculated by ab initio molecular dynamics for atoms involved in hydrogen bonds were analyzed. We calculated spectra by using anharmonic approximation based on the autocorrelation function of the atom positions obtained from the Born-Oppenheimer simulations. Our results show the differences between hydrogen bond networks in uracil and its methylated derivatives. The studied methylated derivatives, 1-methyluracil as well as 1-methyl-4-thiouracil, form dimeric structures in the crystal phase, while uracil does not form that kind of structures. The presence of sulfur atom instead oxygen atom reflects weakness of the hydrogen bonds that build dimers.

  4. Dynamic phase transition in the kinetic spin-32 Blume-Capel model: Phase diagrams in the temperature and crystal-field interaction plane

    International Nuclear Information System (INIS)

    Keskin, Mustafa; Canko, Osman; Deviren, Bayram

    2007-01-01

    We analyze, within a mean-field approach, the stationary states of the kinetic spin-32 Blume-Capel (BC) model by the Glauber-type stochastic dynamics and subject to a time-dependent oscillating external magnetic field. The dynamic phase transition (DPT) points are obtained by investigating the behavior of the dynamic magnetization as a function of temperature and as well as calculating the Liapunov exponent. Phase diagrams are constructed in the temperature and crystal-field interaction plane. We find five fundamental types of phase diagrams for the different values of the reduced magnetic field amplitude parameter (h) in which they present a disordered, two ordered phases and the coexistences phase regions. The phase diagrams also exhibit a dynamic double-critical end point for 0 5.06

  5. Dynamic phase transition in the kinetic spin-1 Blume-Capel model: Phase diagrams in the temperature and crystal-field interaction plane

    International Nuclear Information System (INIS)

    Keskin, M.; Canko, O.; Temizer, U.

    2007-01-01

    Within a mean-field approach, the stationary states of the kinetic spin-1 Blume-Capel model in the presence of a time-dependent oscillating external magnetic field is studied. The Glauber-type stochastic dynamics is used to describe the time evolution of the system and obtain the mean-field dynamic equation of motion. The dynamic phase-transition points are calculated and phase diagrams are presented in the temperature and crystal-field interaction plane. According to the values of the magnetic field amplitude, three fundamental types of phase diagrams are found: One exhibits a dynamic tricritical point, while the other two exhibit a dynamic zero-temperature critical point

  6. Dynamic phase transition in the kinetic spin-32 Blume-Capel model: Phase diagrams in the temperature and crystal-field interaction plane

    Energy Technology Data Exchange (ETDEWEB)

    Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)]. E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)

    2007-06-15

    We analyze, within a mean-field approach, the stationary states of the kinetic spin-32 Blume-Capel (BC) model by the Glauber-type stochastic dynamics and subject to a time-dependent oscillating external magnetic field. The dynamic phase transition (DPT) points are obtained by investigating the behavior of the dynamic magnetization as a function of temperature and as well as calculating the Liapunov exponent. Phase diagrams are constructed in the temperature and crystal-field interaction plane. We find five fundamental types of phase diagrams for the different values of the reduced magnetic field amplitude parameter (h) in which they present a disordered, two ordered phases and the coexistences phase regions. The phase diagrams also exhibit a dynamic double-critical end point for 05.06.

  7. Crystal structure of actinide metals at high compression

    International Nuclear Information System (INIS)

    Fast, L.; Soederlind, P.

    1995-08-01

    The crystal structures of some light actinide metals are studied theoretically as a function of applied pressure. The first principles electronic structure theory is formulated in the framework of density functional theory, with the gradient corrected local density approximation of the exchange-correlation functional. The light actinide metals are shown to be well described as itinerant (metallic) f-electron metals and generally, they display a crystal structure which have, in agreement with previous theoretical suggestions, increasing degree of symmetry and closed-packing upon compression. The theoretical calculations agree well with available experimental data. At very high compression, the theory predicts closed-packed structures such as the fcc or the hcp structures or the nearly closed-packed bcc structure for the light actinide metals. A simple canonical band picture is presented to explain in which particular closed-packed form these metals will crystallize at ultra-high pressure

  8. 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...... °C with increasing conversion degree. Increased conversion degree from the blend to products, measured by X-ray with addition of 50% of rapeseed oil for dilution, caused the content of â to decrease from 100% to 33%, and 30% and eventually to pure ⢠crystal. However, double chain packing...

  9. Solid state radiation chemistry of co-crystallized DNA base pairs studied with EPR and ENDOR

    International Nuclear Information System (INIS)

    Nelson, W.H.; Nimmala, S.; Hole, E.O.; Sagstuen, E.; Close, D.M.

    1995-01-01

    For a number of years, the authors' group has focused on identification of radicals formed from x-irradiation of DNA components by application of EPR and ENDOR spectroscopic techniques to samples in the form of single crystals. With single crystals as samples, it is possible to use the detailed packing and structural information available from x-ray or neutron diffraction reports. This report summarizes results from two crystal systems in which DNA bases are paired by hydrogen bonding. Extensive results are available from one of these, 1-methyl-thymine:9-methyladenine (MTMA), in which the base pairing is the Hoogsteen configuration. Although this configuration is different from that found by Watson-Crick in DNA, nonetheless the hydrogen bond between T(O4) and A(NH 2 ) is present. Although MTMA crystals have been studied previously, the objective was to apply the high-resolution technique of ENDOR to crystals irradiated and studied at temperatures of 10 K or lower in the effort to obtain direct evidence for specific proton transfers. The second system, from which the results are only preliminary, is 9-ethylguanine:1-methyl-5-fluorocytosine (GFC) in which the G:C bases pair is in the Watson Crick configuration. Both crystal systems are anhydrous, so the results include no possible effects from water interactions

  10. Sexually dimorphic aggression indicates male gray wolves specialize in pack defense against conspecific groups.

    Science.gov (United States)

    Cassidy, Kira A; Mech, L David; MacNulty, Daniel R; Stahler, Daniel R; Smith, Douglas W

    2017-03-01

    Aggression directed at conspecific groups is common among gregarious, territorial species, and for some species such as gray wolves (Canis lupus) intraspecific strife is the leading cause of natural mortality. Each individual in a group likely has different measures of the costs and benefits associated with a group task, such as an aggressive attack on another group, which can alter motivation and behavior. We observed 292 inter-pack aggressive interactions in Yellowstone National Park between 1 April 1995 and 1 April 2011 (>5300days of observation) in order to determine the role of both sexes, and the influence of pack, age, and other traits on aggression. We recorded the behaviors and characteristics of all individuals present during the interactions (n=534 individuals) and which individuals participated in each step (i.e. chase, attack, kill, flight) of the interaction. Overall, all wolves were more likely to chase rivals if they outnumbered their opponent, suggesting packs accurately assess their opponent's size during encounters and individuals adjust their behavior based on relative pack size. Males were more likely than females to chase rival packs and gray-colored wolves were more aggressive than black-colored wolves. Male wolves and gray-colored wolves also recorded higher cortisol levels than females and black-colored wolves, indicating hormonal support for more intense aggressive behavior. Further, we found a positive correlation between male age and probability of chasing, while age-specific participation for females remained constant. Chasing behavior was influenced by the sex of lone intruders, with males more likely to chase male intruders. This difference in behavior suggests male and female wolves may have different strategies and motivations during inter-pack aggressive interactions related to gray wolf mating systems. A division of labor between pack members concerning resource and territory defense suggests selection for specific traits related

  11. Sexually dimorphic aggression indicates male gray wolves specialize in pack defense against conspecific groups

    Science.gov (United States)

    Cassidy, Kira A.; Mech, L. David; MacNulty, Daniel R; Stahler, Daniel R.; Smith, Douglas W.

    2017-01-01

    Aggression directed at conspecific groups is common among gregarious, territorial species, and for some species such as gray wolves (Canis lupus) intraspecific strife is the leading cause of natural mortality. Each individual in a group likely has different measures of the costs and benefits associated with a group task, such as an aggressive attack on another group, which can alter motivation and behavior. We observed 292 inter-pack aggressive interactions in Yellowstone National Park between 1 April 1995 and 1 April 2011 (>5300 days of observation) in order to determine the role of both sexes, and the influence of pack, age, and other traits on aggression. We recorded the behaviors and characteristics of all individuals present during the interactions (n = 534 individuals) and which individuals participated in each step (i.e. chase, attack, kill, flight) of the interaction. Overall, all wolves were more likely to chase rivals if they outnumbered their opponent, suggesting packs accurately assess their opponent’s size during encounters and individuals adjust their behavior based on relative pack size. Males were more likely than females to chase rival packs and gray-colored wolves were more aggressive than black-colored wolves. Male wolves and gray-colored wolves also recorded higher cortisol levels than females and black-colored wolves, indicating hormonal support for more intense aggressive behavior. Further, we found a positive correlation between male age and probability of chasing, while age-specific participation for females remained constant. Chasing behavior was influenced by the sex of lone intruders, with males more likely to chase male intruders. This difference in behavior suggests male and female wolves may have different strategies and motivations during inter-pack aggressive interactions related to gray wolf mating systems. A division of labor between pack members concerning resource and territory defense suggests selection for specific traits

  12. Hardness properties and microscopic investigation of crack- crystal interaction in SiO(2)-MgO-Al(2)O(3)-K(2)O-B(2)O(3)-F glass ceramic system.

    Science.gov (United States)

    Roy, Shibayan; Basu, Bikramjit

    2010-01-01

    In view of the potential engineering applications requiring machinability and wear resistance, the present work focuses to evaluate hardness property and to understand the damage behavior of some selected glass-ceramics having different crystal morphologies with SiO(2)-MgO-Al(2)O(3)-K(2)O-B(2)O(3)-F composition, using static micro-indentation tests as well as dynamic scratch tests, respectively. Vickers hardness of up to 5.5 GPa has been measured in glass-ceramics containing plate like mica crystals. Scratch tests at a high load of 50 Nin artificial saliva were carried out in order to simulate the crack-microstructure interaction during real-time abrasion wear and machining operation. The experimental observations indicate that the novel "spherulitic-dendritic shaped "crystals, similar to the plate like crystals, have the potential to hinder the scratching induced crack propagation. In particular, such potential of the 'spherulitic-dendritic' crystals become more effective due to the larger interfacial area with the glass matrix as well as the dendritic structure of each mica plate, which helps in crack deflection and crack blunting, to a larger extent.While modest damage tolerant behavior is observed in case of 'spherulitic-dendritic' crystal containing material, severe brittle fracture of plate like crystals were noted, when both were scratched at 50 N load.

  13. Manifestation of magnetoelastic interactions in Raman spectra of HoxNd1−xFe3(BO34 crystals

    Directory of Open Access Journals (Sweden)

    A. S. Krylov

    2018-04-01

    Full Text Available Raman spectra of Ho1−xNdxFe(BO34 (x=1, 0.75, 0.5, 0.25 have been studied in temperature range 10–400K. Two compositions (x=1, x=0.75 demonstrate structural phase transition with soft mode restoration. The addition of Nd atoms increases interatomic spacing and decreases the temperature of structural phase transition. The solid solutions (x=0.75, 0.5, 0.25 demonstrate the emergence of the peaks corresponding to magnetoelastic interaction below Néel temperature. The order parameter of the magnetic phase transition has been determined. The equal concentrations of holmium and neodymium atoms prevent magnon soft modes condensation caused by exchange interactions in Fe–O–Fe chains are observed. Calculations confirm the data obtained in the experiment.

  14. The study of intermolecular interactions in NLO crystal melaminium chloride hemihydrate using DFT simulation and Hirshfeld surface analysis

    Science.gov (United States)

    Sangeetha, K.; Kumar, V. R. Suresh; Marchewka, M. K.; Binoy, J.

    2018-05-01

    Since, the intermolecular interactions play a crucial role in the formation of crystalline network, its analysis throws light on structure dependent crystalline properties. In the present study, DFT based vibrational spectral investigation has been performed in the stretching region (3500 cm-1 - 2800 cm-1) of IR and Raman spectra of melaminium chloride hemihydrates. The intermolecular interaction has been investigated by analyzing the half width of the OH and NH stretching profile of the deconvoluted spectra. Correlation of vibrational spectra with Hirshfeld surface analysis and finger print plot has been contemplated and molecular docking studies has been performed on melaminium chloride hemihydrate to assess its role in the drug transport mechanism and toxicity to human body.

  15. Crystallization of Galectin-8 Linker Reveals Intricate Relationship between the N-terminal Tail and the Linker

    Directory of Open Access Journals (Sweden)

    Yunlong Si

    2016-12-01

    Full Text Available Galectin-8 (Gal-8 plays a significant role in normal immunological function as well as in cancer. This lectin contains two carbohydrate recognition domains (CRD connected by a peptide linker. The N-terminal CRD determines ligand binding specificity, whereas the linker has been proposed to regulate overall Gal-8 function, including multimerization and biological activity. Here, we crystallized the Gal-8 N-terminal CRD with the peptide linker using a crystallization condition that contains Ni2+. The Ni2+ ion was found to be complexed between two CRDs via crystal packing contacts. The coordination between Ni2+ and Asp25 plays an indirect role in determining the structure of β-strand F0 and in influencing the linker conformation which could not be defined due to its dynamic nature. The linker was also shortened in situ and crystallized under a different condition, leading to a higher resolution structure refined to 1.08 Å. This crystal structure allowed definition of a short portion of the linker interacting with the Gal-8 N-terminal tail via ionic interactions and hydrogen bonds. Observation of two Gal-8 N-terminal CRD structures implies that the N-terminal tail and the linker may influence each other’s conformation. In addition, under specific crystallization conditions, glycerol could replace lactose and was observed at the carbohydrate binding site. However, glycerol did not show inhibition activity in hemagglutination assay.

  16. 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

  17. 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...

  18. Quasi-Dual-Packed-Kerneled Au49 (2,4-DMBT)27 Nanoclusters and the Influence of Kernel Packing on the Electrochemical Gap.

    Science.gov (United States)

    Liao, Lingwen; Zhuang, Shengli; Wang, Pu; Xu, Yanan; Yan, Nan; Dong, Hongwei; Wang, Chengming; Zhao, Yan; Xia, Nan; Li, Jin; Deng, Haiteng; Pei, Yong; Tian, Shi-Kai; Wu, Zhikun

    2017-10-02

    Although face-centered cubic (fcc), body-centered cubic (bcc), hexagonal close-packed (hcp), and other structured gold nanoclusters have been reported, it was unclear whether gold nanoclusters with mix-packed (fcc and non-fcc) kernels exist, and the correlation between kernel packing and the properties of gold nanoclusters is unknown. A Au 49 (2,4-DMBT) 27 nanocluster with a shell electron count of 22 has now been been synthesized and structurally resolved by single-crystal X-ray crystallography, which revealed that Au 49 (2,4-DMBT) 27 contains a unique Au 34 kernel consisting of one quasi-fcc-structured Au 21 and one non-fcc-structured Au 13 unit (where 2,4-DMBTH=2,4-dimethylbenzenethiol). Further experiments revealed that the kernel packing greatly influences the electrochemical gap (EG) and the fcc structure has a larger EG than the investigated non-fcc structure. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. 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).

  20. 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)

  1. Crystals in the LHC

    CERN Multimedia

    Antonella Del Rosso

    2012-01-01

    Bent crystals can be used to deflect charged particle beams. Their use in high-energy accelerators has been investigated for almost 40 years. Recently, a bent crystal was irradiated for the first time in the HiRadMat facility with an extreme particle flux, which crystals would have to withstand in the LHC. The results were very encouraging and confirmed that this technology could play a major role in increasing the beam collimation performance in future upgrades of the machine.   UA9 bent crystal tested with a laser. Charged particles interacting with a bent crystal can be trapped in channelling states and deflected by the atomic planes of the crystal lattice (see box). The use of bent crystals for beam manipulation in particle accelerators is a concept that has been well-assessed. Over the last three decades, a large number of experimental findings have contributed to furthering our knowledge and improving our ability to control crystal-particle interactions. In modern hadron colliders, su...

  2. Synergistic effect of non-covalent interaction in colloidal nematic liquid crystal doped with magnetic functionalized single-walled carbon nanotubes

    Science.gov (United States)

    Dalir, Nima; Javadian, Soheila

    2018-03-01

    Single-walled carbon nanotubes (SWCNTs), CNT@Fe3O4, and Fe3O4 nanocomposites were doped to eutectic uniaxial nematic liquid crystal (NLC's) (E5CN7) to improve physiochemical properties such as phase transition temperature, activation energy (Ea), dielectric anisotropy, and electro-optical properties. The thermal study of nematic phase shows a decrease in the nematic to isotropic phase transition temperature as CNT is doped. However, higher doping concentration of CNTs leads to the further increase in transition temperature. The anchoring effect or π-π interaction plays a key role in N-I phase transition. The functionalization of SWCNTs with Fe3O4 diminishes the CNT aggregation while the magnetic susceptibility is increased. The functionalized CNT doping to NLC's decrease significantly the phase transition temperature compared to doping of non-functionalized CNTs. Attractive interaction between guest and host molecules by magnetic and geometry effect increased the enthalpy and entropy of phase transition in the SWCNT@Fe3O4 sample compared to non-functionalized CNT doped system. Also, the Ea values are decreased as SWCNT@Fe3O4 is doped to pure E5CN7. The difference of N-I phase transition temperature was observed in Fe3O4 and CNT@Fe3O4 compared to SWCNT doped systems. Finally, dielectric anisotropy was increased in the doped system compared to pure NLC.

  3. Quantifying He-point defect interactions in Fe through coordinated experimental and modeling studies of He-ion implanted single-crystal Fe

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Xunxiang, E-mail: xunxianghu@berkeley.edu [Department of Nuclear Engineering, University of California, Berkeley, CA 94720-1730 (United States); Xu, Donghua; Wirth, Brian D. [Department of Nuclear Engineering, University of California, Berkeley, CA 94720-1730 (United States); Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996-2300 (United States)

    2013-11-15

    Understanding the effects of helium on the microstructural evolution and mechanical properties of structural materials are among the most challenging issues in fusion materials research. In this work, we combine thermal helium desorption spectroscopy (THDS) with positron annihilation spectroscopy (PAS) and a spatially dependent cluster dynamics model to investigate the energetics of helium-point defect interactions in helium-implanted single-crystal iron. The combination of modeling and thermal desorption measurements allows identification of the binding energies of small He–V clusters, the migration energy of single vacancy and possible mechanisms (e.g., shrinkage of He{sub 3}V{sub 2} clusters) responsible for measured Helium desorption peaks, and the effect of impurities (e.g., carbon) on these values. Furthermore, the model predicts the depth dependence of the helium and helium–vacancy clusters as a function of time and temperature during the thermal desorption measurement. Here, we report the THDS measurement results as a function of He implantation energy from 10 to 40 keV at a fluence level of 1 × 10{sup 15} He/cm{sup 2}, along with selected PAS measurements. The experimental results are compared to the modeling predictions to evaluate the extent to which self-consistent values of the He-point defect binding and interaction energies and diffusivities can explain the data.

  4. Triangles and squares for a unique molecular crystal structure. Unsupported two-coordinate lithium cations and CC agostic interactions in cyclopropyllithium derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Dufrois, Quentin; Daran, Jean-Claude; Vendier, Laure; Dinoi, Chiara; Etienne, Michel [Laboratoire de Chimie de Coordination du CNRS (LCC), Toulouse (France); Universite de Toulouse, UPS, INPT, LCC, Toulouse (France)

    2018-02-12

    Understanding and controlling the aggregation state is germane to alkyllithium chemistry. Lewis base-free alkyllithium compounds normally form tetrahedral tetramers or octahedral hexamers in the solid state with the lithium cations being three-coordinate. We report that the unsupported cyclopropyl derivative 1-(trimethylsilyl)cyclopropyllithium [{μ-c-C(SiMe_3)C_2H_4}Li]{sub 4} (1), synthesized by the reduction of 1-(phenylthio)-1-(trimethylsilyl)cyclopropane, crystallizes as a tetramer in the space group I-4 with the two-coordinate lithium atoms forming a square. CC agostic interactions complete the coordination sphere around each lithium. The aggregate is preserved in hydrocarbon solution. Furthermore, CC agostic interactions compete intra- and intermolecularly with Lewis base donation as in the unsaturated dimer of 1-(phenylthio)cyclopropyllithium [Li(thf){sub 2}{μ-c-C(SPh)C_2H_4}{sub 2}Li (thf)] (3) which is also fully characterized. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. 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.

  6. Molecular dynamics study on the interaction of a dislocation and radiation induced defect clusters in Fcc crystals

    International Nuclear Information System (INIS)

    Hideo, Kaburaki; Tomoko, Kadoyoshi; Futoshi, Shimizu; Hajime; Kimizuka; Shiro, Jitsukawa

    2003-01-01

    Irradiation of high-energy neutrons and charged particles into solids is known to cause a significant change in mechanical properties, in particular, hardening of metals. Hardening of solids arises as a result of interactions of dislocations with irradiation induced defect clusters. Molecular dynamics method combined with the visualization method has been used to elucidate these complex pinning structures in details. In particular, we have successfully observed the transient process for the formation of a super-jog from an edge dislocation and interstitial and vacancy clusters under irradiation cascade conditions. Parallel molecular dynamics programs, called as Parallel Molecular Dynamics Stencil (PMDS), have been developed in order to perform these large scale simulations for materials simulations. The contents of the program and its parallel performance are also reported. (authors)

  7. Optics of globular photonic crystals

    International Nuclear Information System (INIS)

    Gorelik, V S

    2007-01-01

    The results of experimental and theoretical studies of the optical properties of globular photonic crystals - new physical objects having a crystal structure with the lattice period exceeding considerably the atomic size, are presented. As globular photonic crystals, artificial opal matrices consisting of close-packed silica globules of diameter ∼200 nm were used. The reflection spectra of these objects characterising the parameters of photonic bands existing in these crystals in the visible spectral region are presented. The idealised models of the energy band structure of photonic crystals investigated in the review give analytic dispersion dependences for the group velocity and the effective photon mass in a globular photonic crystal. The characteristics of secondary emission excited in globular photonic crystals by monochromatic and broadband radiation are presented. The results of investigations of single-photon-excited delayed scattering of light observed in globular photonic crystals exposed to cw UV radiation and radiation from a repetitively pulsed copper vapour laser are presented. The possibilities of using globular photonic crystals as active media for lasing in different spectral regions are considered. It is proposed to use globular photonic crystals as sensitive sensors in optoelectronic devices for molecular analysis of organic and inorganic materials by the modern methods of laser spectroscopy. The results of experimental studies of spontaneous and stimulated globular scattering of light are discussed. The conditions for observing resonance and two-photon-excited delayed scattering of light are found. The possibility of accumulation and localisation of the laser radiation energy inside a globular photonic crystal is reported. (review)

  8. Packing of ganglioside-phospholipid monolayers

    DEFF Research Database (Denmark)

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

    2001-01-01

    Using synchrotron grazing-incidence x-ray diffraction (GIXD) and reflectivity, the in-plane and out-of-plane structure of mixed ganglioside-phospholipid monolayers was investigated at the air-water interface. Mixed monolayers of 0, 5, 10, 20, and 100 mol% ganglioside GM, and the phospholipid...... 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...

  9. Used fuel packing plant for CANDU fuel

    Energy Technology Data Exchange (ETDEWEB)

    Menzies, I.; Thayer, B.; Bains, N., E-mail: imenzies@atsautomation.com [ATS Automation, Cambridge, ON (Canada); Murchison, A., E-mail: amurchison@nwmo.ca [NWMO, Toronto, ON (Canada)

    2015-07-01

    Large forgings have been selected to containerize Light Water Reactor used nuclear fuel. CANDU fuel, which is significantly smaller in size, allows novel approaches for containerization. For example, by utilizing commercially available extruded ASME pipe a conceptual design of a Used Fuel Packing Plant for containerization of used CANDU fuel in a long lived metallic container has been developed. The design adopts a modular approach with multiple independent work cells to transfer and containerize the used fuel. Based on current technologies and concepts from proven industrial systems, the Used Fuel Packing Plant can assemble twelve used fuel containers per day considering conservative levels of process availability. (author)

  10. Numerical simulation and experimental verification of gas flow through packed beds

    International Nuclear Information System (INIS)

    Natarajan, S.; Zhang, C.; Briens, C.

    2003-01-01

    This work is concerned with finding out an effective way of eliminating oxygen from a packed bed of monomer particles. This process finds application in industries involved in the manufacture of Nylon12. In the manufacture of the polymer Nylon12, the polymerization reaction is hindered by the presence of oxygen. Therefore, the main objective of this study is to get rid of the oxygen by injecting nitrogen to displace the oxygen from the voids in-between the monomer particles before they are introduced into the polymerization reactor. This work involves the numerical simulation and experimental verification of the flow in a packed bed. In addition, a parametric study is carried out for the parameters such as the number of injectors, the radial position of injectors, and the position of the injectors along the circumference of the packed bed to find out the best possible combination for effective elimination of the oxygen. Nitrogen does not interact with the monomer particles and hence there is no chemical reaction involved in this process. The nitrogen is introduced into the packed bed at a flow rate which will keep the superficial velocity well below the minimum fluidization velocity of the monomer particles. The packed bed will be modeled using a porous medium approach available in the commercial computational fluid dynamics (CFD) software FLUENT. The fluid flow inside the packed bed will be a multicomponent gas flow through a porous medium. The simulation results are validated by comparing with the experimental results. (author)

  11. Synthesis, characterization and crystal structure of 6-Chloro-4,4‧-dimethyl-2,2‧-bipyridine and 4,4‧-Dimethyl 2,2‧-bipyridine N-Oxide

    Science.gov (United States)

    Conterosito, Eleonora; Magistris, Claudio; Barolo, Claudia; Croce, Gianluca; Milanesio, Marco

    2016-03-01

    The synthesis, the NMR characterization and the crystal structure of 6-Chloro 4,4‧-dimethyl 2,2‧-bipyridine and of the reaction intermediate 4,4‧-Dimethyl 2,2‧-bipyridine N-Oxide are here reported. The target compound crystallizes in the orthorhombic system while the intermediate is monoclinic. In both structures, the molecules are linked by weak interactions. The structure of the reaction intermediate N-oxide is characterized by a dihedral angle between the two phenyl rings of 161.77° while the other is almost planar with a dihedral angle of 179.15°. The crystal packing was investigated, also with the aid of Hirshfeld surface analysis. In the N-oxide reaction intermediate the packing is governed by CH-O interactions, while in the product the packing is simply driven by minimizing the voids and thus maximizing the density, with a prevalence of H•••H and C•••H contacts, as indicated by fingerprint decomposition analysis.

  12. Synthesis, Crystal Structure and Water Vapor Adsorption Properties of a Porous Supramolecular Architecture

    Directory of Open Access Journals (Sweden)

    Rui Qiao

    2017-10-01

    Full Text Available A new complex, [Cu4(HL4(H2O14] (1, H3L·HCl = 5-((4-carboxypiperidin-1-ylmethylisophthalic acid hydrochloride, has been prepared and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy and powder X-ray diffraction (PXRD. The result of the X-ray diffraction analysis reveals that the complex crystallizes in monoclinic, space group C2/c and three unique Cu(II atoms that are connected by partially deprotonated HL2− anion to form a cyclic structure. The rich hydrogen bonding and π-π non-covalent packing interactions extend cyclic units into a three-dimensional (3D supramolecular polymer. Moreover, the thermogravimetric (TG analysis and water vapor adsorption property of 1 were also discussed.

  13. Diffusion in Coulomb crystals.

    Science.gov (United States)

    Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

    2011-07-01

    Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions "hop" in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter Γ=175 to Coulomb parameters up to Γ=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

  14. Magnetohydraulic flow through a packed bed of electrically conducting spheres

    International Nuclear Information System (INIS)

    Sanders, T.L.

    1985-01-01

    The flow of an electrically conducting fluid through a packed bed of electrically conducting spheres in the presence of a strong magnetic field constitutes a very complex flow situation due to the constant turning of the fluid in and out of magnetic field lines. The interaction of the orthogonal components of the velocity and magnetic field will induce electric fields that are orthogonal to both and the electric fields in turn can cause currents that interact with the magnetic field to generate forces against the direction of flow. The strengths of these generated forces depend primarily upon the closure paths taken by the induced currents which, in turn, depend upon the relative ratio of the electrical resistance of the solid spheres to that of the fluid. Both experimental and analytical analyses of the slow flow of a eutectic mixture of sodium and potassium (NaK) through packed cylinders containing stainless steel spheres in the presence of a strong transverse magnetic field were completed. A theory of magnetohydraulic flow is developed by analogy with the development of hydraulic radius theories of flow through porous media. An exact regional analysis is successfully applied to an infinite bed of electrically conducting spheres with a conducting or non-conducting constraining wall on one side. The equations derived are solved for many different combinations of flowrate, magnetic field strength, porosity, and electrical resistance ratio

  15. American Spirit Pack Descriptors and Perceptions of Harm: A Crowdsourced Comparison of Modified Packs.

    Science.gov (United States)

    Pearson, Jennifer L; Richardson, Amanda; Feirman, Shari P; Villanti, Andrea C; Cantrell, Jennifer; Cohn, Amy; Tacelosky, Michael; Kirchner, Thomas R

    2016-08-01

    In 2015, the Food and Drug Administration issued warnings to three tobacco manufacturers who label their cigarettes as "additive-free" and/or "natural" on the grounds that they make unauthorized reduced risk claims. The goal of this study was to examine US adults' perceptions of three American Spirit (AS) pack descriptors ("Made with Organic Tobacco," "100% Additive-Free," and "100% US Grown Tobacco") to assess if they communicate reduced risk. In September 2012, three cross-sectional surveys were posted on Amazon Mechanical Turk. Adult participants evaluated the relative harm of a Marlboro Red pack versus three different AS packs with the descriptors "Made with Organic Tobacco," "100% Additive-Free," or "100% US Grown Tobacco" (Survey 1; n = 461); a Marlboro Red pack versus these AS packs modified to exclude descriptors (Survey 2; n = 857); and unmodified versus modified AS pack images (Survey 3; n = 1001). The majority of Survey 1 participants rated the unmodified AS packs as less harmful than the Marlboro Red pack; 35.4%-58.8% of Survey 2 participants also rated the modified (no claims) packs as less harmful than Marlboro Red. In these surveys, prior use of AS cigarettes was associated with reduced perceptions of risk (adjusted odds ratio [AOR] 1.59-2.40). "Made with Organic Tobacco" and "100% Additive-Free" were associated with reduced perceptions of risk when comparing the modified versus the unmodified AS packs (Survey 3). Data suggest that these AS pack descriptors communicate reduced harm messages to consumers. Findings have implications for regulatory actions related to product labeling and packaging. These findings provide additional evidence that the "Made with Organic Tobacco," "100% Additive-Free," and "100% US Grown" descriptors, as well as other aspects of the AS pack design, communicate reduced harm to non-, current, and former smokers. Additionally, they provide support for the importance of FDA's 2015 warning to Santa Fe Natural Tobacco Company on

  16. Granular packings with moving side walls

    International Nuclear Information System (INIS)

    Landry, James W.; Grest, Gary Stephen

    2004-01-01

    The effects of movement of the side walls of a confined granular packing are studied by discrete element, molecular dynamics simulations. The dynamical evolution of the stress is studied as a function of wall movement both in the direction of gravity as well as opposite to it. For all wall velocities explored, the stress in the final state of the system after wall movement is fundamentally different from the original state obtained by pouring particles into the container and letting them settle under the influence of gravity. The original packing possesses a hydrostaticlike region at the top of the container which crosses over to a depth-independent stress. As the walls are moved in the direction opposite to gravity, the saturation stress first reaches a minimum value independent of the wall velocity, then increases to a steady-state value dependent on the wall velocity. After wall movement ceases and the packing reaches equilibrium, the stress profile fits the classic Janssen form for high wall velocities, while some deviations remain for low wall velocities. The wall movement greatly increases the number of particle-wall and particle-particle forces at the Coulomb criterion. Varying the wall velocity has only small effects on the particle structure of the final packing so long as the walls travel a similar distance.

  17. Importance of packing in spiral defect chaos

    Indian Academy of Sciences (India)

    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 ...

  18. Wrap-Attack Pack: Product Packaging Exercise

    Science.gov (United States)

    Lee, Seung Hwan; Hoffman, K. Douglas

    2016-01-01

    Although many marketing courses discuss traditional concepts pertaining to product strategy, concepts specifically relating to packaging are often glossed over. This exercise, "Wrap-Attack Pack," teaches students about the utilitarian and hedonic design elements of packaging. More specifically, the primary objective is to creatively…

  19. 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…

  20. The new generation of packing materials

    International Nuclear Information System (INIS)

    Malikov, T.S.; Dzhonmurodov, A.S.; Usmanova, S.R.; Teshaev, Kh.I.; Mukhidinov, Z.K.

    2016-01-01

    Present article is devoted to new generation of packing materials. The methods of extraction and investigation of component composition and properties of whey protein, zein, carboxymethylcellulose, hyaluronic acid and pectins were elaborated in order to further application them in pharmaceutical industry as composite materials and for capsulation of medicines.

  1. Packing frustration in dense confined fluids.

    Science.gov (United States)

    Nygård, Kim; Sarman, Sten; Kjellander, Roland

    2014-09-07

    Packing frustration for confined fluids, i.e., the incompatibility between the preferred packing of the fluid particles and the packing constraints imposed by the confining surfaces, is studied for a dense hard-sphere fluid confined between planar hard surfaces at short separations. The detailed mechanism for the frustration is investigated via an analysis of the anisotropic pair distributions of the confined fluid, as obtained from integral equation theory for inhomogeneous fluids at pair correlation level within the anisotropic Percus-Yevick approximation. By examining the mean forces that arise from interparticle collisions around the periphery of each particle in the slit, we calculate the principal components of the mean force for the density profile--each component being the sum of collisional forces on a particle's hemisphere facing either surface. The variations of these components with the slit width give rise to rather intricate changes in the layer structure between the surfaces, but, as shown in this paper, the basis of these variations can be easily understood qualitatively and often also semi-quantitatively. It is found that the ordering of the fluid is in essence governed locally by the packing constraints at each single solid-fluid interface. A simple superposition of forces due to the presence of each surface gives surprisingly good estimates of the density profiles, but there remain nontrivial confinement effects that cannot be explained by superposition, most notably the magnitude of the excess adsorption of particles in the slit relative to bulk.

  2. The benefits of using customized procedure packs.

    Science.gov (United States)

    Baines, R; Colquhoun, G; Jones, N; Bateman, R

    2001-01-01

    Discrete item purchasing is the traditional approach for hospitals to obtain consumable supplies for theatre procedures. Although most items are relatively low cost, the management and co-ordination of the supply chain, raising orders, controlling stock, picking and delivering to each operating theatre can be complex and costly. Customized procedure packs provide a solution.

  3. Architecture of the hydrophobic and hydrophilic layers as found from crystal structure analysis of N-benzyl-N,N-dimethylalkylammonium bromides.

    Science.gov (United States)

    Hodorowicz, Maciej; Stadnicka, Katarzyna; Czapkiewicz, Jan

    2005-10-01

    The molecular and crystal structures of N-benzyl-N,N-dimethylalkylammonium bromides monohydrates with chain length n=8-10 have been determined. The crystals are isostructural with the N-benzyl-N,N-dimethyldodecylammonium bromide monohydrate. The structures consist of alternated hydrophobic and hydrophilic layers perpendicular to [001]. The attraction between N+ of the cation head-groups and Br- anions is achieved through weak C_H...Br interactions. The water molecules incorporated into ionic layers are donors for two O_H...Br hydrogen bonds and serve as the acceptors in two weak interactions of C_H...O type. The methylene chains, with the slightly curved general shape, have the extended all-trans conformation. The mutual packing of the chains in the hydrophobic layers is governed by weak C_H...pi interactions.

  4. Local structural ordering in surface-confined liquid crystals

    Science.gov (United States)

    Śliwa, I.; Jeżewski, W.; Zakharov, A. V.

    2017-06-01

    The effect of the interplay between attractive nonlocal surface interactions and attractive pair long-range intermolecular couplings on molecular structures of liquid crystals confined in thin cells with flat solid surfaces has been studied. Extending the McMillan mean field theory to include finite systems, it has been shown that confining surfaces can induce complex orientational and translational ordering of molecules. Typically, local smectic A, nematic, and isotropic phases have been shown to coexist in certain temperature ranges, provided that confining cells are sufficiently thick, albeit finite. Due to the nonlocality of surface interactions, the spatial arrangement of these local phases can display, in general, an unexpected complexity along the surface normal direction. In particular, molecules located in the vicinity of surfaces can still be organized in smectic layers, even though nematic and/or isotropic order can simultaneously appear in the interior of cells. The resulting surface freezing of smectic layers has been confirmed to occur even for rather weak surface interactions. The surface interactions cannot, however, prevent smectic layers from melting relatively close to system boundaries, even when molecules are still arranged in layers within the central region of the system. The internal interfaces, separating individual liquid-crystal phases, are demonstrated here to form fronts of local finite-size transitions that move across cells under temperature changes. Although the complex molecular ordering in surface confined liquid-crystal systems can essentially be controlled by temperature variations, specific thermal properties of these systems, especially the nature of the local transitions, are argued to be strongly conditioned to the degree of molecular packing.

  5. Bacterial interactions with proteins and cells relevant to the development of life-threatening endocarditis studied by use of a quartz-crystal microbalance.

    Science.gov (United States)

    Krajewski, Stefanie; Rheinlaender, Johannes; Ries, Philip; Canjuga, Denis; Mack, Carmen; Scheideler, Lutz; Schäffer, Tilman E; Geis-Gerstorfer, Jürgen; Wendel, Hans-Peter; Rupp, Frank

    2014-05-01

    Implant-related infections are a major challenge in clinical routine because of severe complications, for example infective endocarditis (IE). The purpose of this study was to investigate the real-time interaction of S. gordonii with proteins and cells important in the development of IE, in a flow system, by use of a quartz-crystal microbalance (QCM). Acoustic sensors were biologically modified by preconditioning with sterile saliva, platelet-poor plasma (PPP), or platelet-rich plasma (PRP), followed then by perfusion of a bacterial suspension. After perfusion, additional fluorescence and scanning electron microscopic (SEM) studies were performed. The surface structure of S. gordonii was analyzed by atomic force microscopy (AFM). Compared with S. gordonii adhesion on the abiotic sensor surface following normal mass loading indicated by a frequency decrease, adhesion on saliva, PPP, or PRP-conditioned sensors resulted in an increase in frequency. Furthermore, adhesion induced slightly increased damping signals for saliva and PPP-coated sensors but a decrease upon bacterial adhesion to PRP, indicating the formation of a more rigid biofilm. Microscopic analysis confirmed the formation of dense and vital bacterial layers and the aggregation of platelets and bacteria. In conclusion, our study shows that the complex patterns of QCM output data observed are strongly dependent on the biological substrate and adhesion mechanisms of S. gordonii. Overall, QCM sheds new light on the pathways of such severe infections as IE.

  6. Interaction analysis of chimeric metal-binding green fluorescent protein and artificial solid-supported lipid membrane by quartz crystal microbalance and atomic force microscopy

    International Nuclear Information System (INIS)

    Prachayasittikul, Virapong; Na Ayudhya, Chartchalerm Isarankura; Hilterhaus, Lutz; Hinz, Andreas; Tantimongcolwat, Tanawut; Galla, Hans-Joachim

    2005-01-01

    Non-specific adsorption and specific interaction between a chimeric green fluorescent protein (GFP) carrying metal-binding region and the immobilized zinc ions on artificial solid-supported lipid membranes was investigated using the quartz crystal microbalance technique and the atomic force microscopy (AFM). Supported lipid bilayer, composed of octanethiol and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycero-3-[N- (5-amino-1-carboxypentyl iminodiacetic acid)succinyl] (NTA-DOGS)-Zn 2+ , was formed on the gold electrode of quartz resonator (5 MHz). Binding of the chimeric GFP to zinc ions resulted in a rapid decrease of resonance frequency. Reversibility of the process was demonstrated via the removal of metal ions by EDTA. Nanoscale structural orientation of the chimeric GFP on the membrane was imaged by AFM. Association constant of the specific binding to metal ions was 2- to 3-fold higher than that of the non-specific adsorption, which was caused by the fluidization effect of the metal-chelating lipid molecules as well as the steric hindrance effect. This infers a possibility for a further development of biofunctionalized membrane. However, maximization is needed in order to attain closer advancement to a membrane-based sensor device

  7. 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....... As representative examples, a metal (Pt), an alloy (PtSn), and a metal carbide (beta-Mo2C) were supported on conventional and mesoporous zeolite carriers, respectively, and the degree of particle dispersion was compared by TEM imaging. On conventional zeolites, the supported material aggregated on the outer surface...

  8. Virtual Crystallizer

    Energy Technology Data Exchange (ETDEWEB)

    Land, T A; Dylla-Spears, R; Thorsness, C B

    2006-08-29

    Large dihydrogen phosphate (KDP) crystals are grown in large crystallizers to provide raw material for the manufacture of optical components for large laser systems. It is a challenge to grow crystal with sufficient mass and geometric properties to allow large optical plates to be cut from them. In addition, KDP has long been the canonical solution crystal for study of growth processes. To assist in the production of the crystals and the understanding of crystal growth phenomena, analysis of growth habits of large KDP crystals has been studied, small scale kinetic experiments have been performed, mass transfer rates in model systems have been measured, and computational-fluid-mechanics tools have been used to develop an engineering model of the crystal growth process. The model has been tested by looking at its ability to simulate the growth of nine KDP boules that all weighed more than 200 kg.

  9. single crystals

    Indian Academy of Sciences (India)

    2018-05-18

    May 18, 2018 ... Abstract. 4-Nitrobenzoic acid (4-NBA) single crystals were studied for their linear and nonlinear optical ... studies on the proper growth, linear and nonlinear optical ..... between the optic axes and optic sign of the biaxial crystal.

  10. Crystal Systems.

    Science.gov (United States)

    Schomaker, Verner; Lingafelter, E. C.

    1985-01-01

    Discusses characteristics of crystal systems, comparing (in table format) crystal systems with lattice types, number of restrictions, nature of the restrictions, and other lattices that can accidently show the same metrical symmetry. (JN)

  11. Crystal structures of 4-methoxy-N-(4-methylphenylbenzenesulfonamide and N-(4-fluorophenyl-4-methoxybenzenesulfonamide

    Directory of Open Access Journals (Sweden)

    Vinola Z. Rodrigues

    2015-11-01

    Full Text Available Crystal structures of two N-(arylarylsulfonamides, namely, 4-methoxy-N-(4-methylphenylbenzenesulfonamide, C14H15NO3S, (I, and N-(4-fluorophenyl-4-methoxybenzenesulfonamide, C13H12FNO3S, (II, were determined and analyzed. In (I, the benzenesulfonamide ring is disordered over two orientations, in a 0.516 (7:0.484 (7 ratio, which are inclined to each other at 28.0 (1°. In (I, the major component of the sulfonyl benzene ring and the aniline ring form a dihedral angle of 63.36 (19°, while in (II, the planes of the two benzene rings form a dihedral angle of 44.26 (13°. In the crystal structure of (I, N—H...O hydrogen bonds form infinite C(4 chains extended in [010], and intermolecular C—H...πaryl interactions link these chains into layers parallel to the ab plane. The crystal structure of (II features N—H...O hydrogen bonds forming infinite one dimensional C(4 chains along [001]. Further, a pair of C—H...O intermolecular interactions consolidate the crystal packing of (II into a three-dimensional supramolecular architecture.

  12. 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.

  13. REVIEW: Optics of globular photonic crystals

    Science.gov (United States)

    Gorelik, V. S.

    2007-05-01

    The results of experimental and theoretical studies of the optical properties of globular photonic crystals - new physical objects having a crystal structure with the lattice period exceeding considerably the atomic size, are presented. As globular photonic crystals, artificial opal matrices consisting of close-packed silica globules of diameter ~200 nm were used. The reflection spectra of these objects characterising the parameters of photonic bands existing in these crystals in the visible spectral region are presented. The idealised models of the energy band structure of photonic crystals investigated in the review give analytic dispersion dependences for the group velocity and the effective photon mass in a globular photonic crystal. The characteristics of secondary emission excited in globular photonic crystals by monochromatic and broadband radiation are presented. The results of investigations of single-photon-excited delayed scattering of light observed in globular photonic crystals exposed to cw UV radiation and radiation from a repetitively pulsed copper vapour laser are presented. The possibilities of using globular photonic crystals as active media for lasing in different spectral regions are considered. It is proposed to use globular photonic crystals as sensitive sensors in optoelectronic devices for molecular analysis of organic and inorganic materials by the modern methods of laser spectroscopy. The results of experimental studies of spontaneous and stimulated globular scattering of light are discussed. The conditions for observing resonance and two-photon-excited delayed scattering of light are found. The possibility of accumulation and localisation of the laser radiation energy inside a globular photonic crystal is reported.

  14. Column-to-column packing variation of disposable pre-packed columns for protein chromatography.

    Science.gov (United States)

    Schweiger, Susanne; Hinterberger, Stephan; Jungbauer, Alois

    2017-12-08

    In the biopharmaceutical industry, pre-packed columns are the standard for process development, but they must be qualified before use in experimental studies to confirm the required performance of the packed bed. Column qualification is commonly done by pulse response experiments and depends highly on the experimental testing conditions. Additionally, the peak analysis method, the variation in the 3D packing structure of the bed, and the measurement precision of the workstation influence the outcome of qualification runs. While a full body of literature on these factors is available for HPLC columns, no comparable studies exist for preparative columns for protein chromatography. We quantified the influence of these parameters for commercially available pre-packed and self-packed columns of disposable and non-disposable design. Pulse response experiments were performed on 105 preparative chromatography columns with volumes of 0.2-20ml. The analyte acetone was studied at six different superficial velocities (30, 60, 100, 150, 250 and 500cm/h). The column-to-column packing variation between disposable pre-packed columns of different diameter-length combinations varied by 10-15%, which was acceptable for the intended use. The column-to-column variation cannot be explained by the packing density, but is interpreted as a difference in particle arrangement in the column. Since it was possible to determine differences in the column-to-column performance, we concluded that the columns were well-packed. The measurement precision of the chromatography workstation was independent of the column volume and was in a range of±0.01ml for the first peak moment and±0.007 ml 2 for the second moment. The measurement precision must be considered for small columns in the range of 2ml or less. The efficiency of disposable pre-packed columns was equal or better than that of self-packed columns. Copyright © 2017 The Author(s). Published by Elsevier B.V. All rights reserved.

  15. INTERACT

    DEFF Research Database (Denmark)

    Jochum, Elizabeth; Borggreen, Gunhild; Murphey, TD

    This paper considers the impact of visual art and performance on robotics and human-computer interaction and outlines a research project that combines puppetry and live performance with robotics. Kinesics—communication through movement—is the foundation of many theatre and performance traditions ...

  16. The effect of microscopic attractive interactions on piezoelectric coefficients of nanoscale DNA films and its resultant mirocantilever-based biosensor signals

    International Nuclear Information System (INIS)

    Wu, Jun-Zheng; Zhang, Neng-Hui; Zhou, Mei-Hong

    2017-01-01

    The adsorption of charged biomolecules on a substrate will trigger a self-induced electric potential field that could deflect microcantilever biosensors in the nanometer regime. The paper is devoted to a multiscale characterization of the piezoelectric coefficient of double-stranded DNA (dsDNA) films with microscopic attractive interactions in multivalence salt solutions, which has a close relationship with biosensor signals. First, two different analytical models of cantilever deflections based on macroscopic piezoelectric theories or mesoscopic liquid crystal theories were combined in the sense of equivalent deformation in order to bridge the relation between the macroscopic piezoelectric coefficient of an adsorbate film and the sensitivity of its microstructure to surrounding conditions. Second, two interaction potentials of the free energy for repulsion-dominated DNA films in NaCl solution or attraction-repulsion-coexisted DNA films in multivalent salt solutions were used to compare the piezoelectric effect and the resultant cantilever deformation at various packing conditions, such as different packing density, various nucleotide numbers and two packing technologies, i.e. nano-grafting or self-assembling technology. The variational tendency of microcantilever deflections predicted by the present multiscale analytical model agrees well with the related DNA-mirocantilever experiments. Negative piezoelectric coefficient of dsDNA film exists in multivalent salt solutions, and its distinctive size effect with different packing densities and nucleotide numbers provides us with an opportunity to obtain a more sensitive microcantilever sensor by careful control of packing conditions. (paper)

  17. Single-Crystal X-ray Structure of Anti-Candida Agent, (E)-3- (1H ...

    African Journals Online (AJOL)

    The molecules are packed in crystal structure by weak non-classical intermolecular ... precipitate the Mannich base hydrochloride 1. Imidazole (2.4 g .... conducted by full- matrix least-squares .... This research project was supported by a grant.

  18. Experimental studies on the coolability of packed beds. Flooding of hot dry packed beds

    International Nuclear Information System (INIS)

    Leininger, S.; Kulenovic, R.; Laurien, E.

    2013-01-01

    In case of a severe accident in a nuclear power plant meltdown of the reactor core can occur and form a packed bed in the lower plenum of the reactor pressure vessel (RPV) after solidification due to contact with water. The removal of after-heat and the long-term coolability is of essential interest. The efficient injection of cooling water into the packed bed has to be assured without endangering the structural integrity of the reactor pressure vessel. The experiments performed aimed to study the dry-out and the quenching (flooding) of hot dry packed beds. Two different inflow variants, bottom- and top-flooding including the variation of the starting temperature of the packed bed and the injection rate were studied. In case of bottom flooding the quenching time increases with increasing packed bed temperature and decreasing injection rate. In case of top flooding the flow pattern is more complex, in a first phase the water flows preferentially toward the RPV wall, the flow paths conduct the water downwards. The flow resistance of the packed bed increases with increasing bed temperatures. The quenching temperatures increase significantly above average.

  19. Heavy metals in the snow pack of Semey town

    International Nuclear Information System (INIS)

    Panin, M.S.; Esenzholova, A.Zh.; Toropov, A.S.

    2008-01-01

    The data about the maintenance of heavy metals in the snow pack in various zones of Semey and biogeochemical operation factors of snow pack in Semey are presented in this work. Also the correlation connection between elements is calculated.

  20. Evaluation of Packed Distillation Columns I - Atmospheric Pressure

    National Research Council Canada - National Science Library

    Reynolds, Thaine

    1951-01-01

    .... Four column-packing combinations of the glass columns and four column-packing combinations of the steel columns were investigated at atmospheric pressure using a test mixture of methylcyclohexane...

  1. Valve-stem-packing improvement study. Final report

    International Nuclear Information System (INIS)

    Adey, C.W.; Klein, J.J.

    1982-08-01

    By employing questionnaires and face-to-face interviews with valve and valve packing manufacturers, as well as nuclear plant personnel, an understanding of valve stem packing leakage problems from each of the three viewpoints was developed. This information, in-house experience, and available technical literature were used to develop specific recommendations for valve manufacturers, valve packing manufacturers, and nuclear plant valve users. It was generally recommended that each these groups make better use of graphite packing. The questionnaires and interviews indicated that increased usage of graphite packing over the last few years has reduced the incidence of valve packing problems. To confirm this, a survey of Licensee Event Reports (LERs) from 1972 to 1980 was undertaken using the keywords Valve and Packing. A statistical analysis of the LER data confirms that the adoption of graphite packing has significantly reduced valve stem leakage

  2. Microbiological Quality of Blister Pack Tablets in Community ...

    African Journals Online (AJOL)

    Keywords: Blister pack, Community pharmacy, Good Manufacturing Practice, Microbial contamination,. Quality control ... High levels of microbial contamination in blister-packed tablets ... and their drugs approved by the Jordan Food and Drug ...

  3. Packing of equal discs on a parabolic spiral lattice

    International Nuclear Information System (INIS)

    Xudong, F.; Bursill, L.A.; Julin, P.

    1989-01-01

    A contact disc model is investigated to determine the most closely-packed parabolic spiral lattice. The most space-efficient packings have divergence angles in agreement with the priority ranking of natural spiral structures

  4. Monomial Crystals and Partition Crystals

    Science.gov (United States)

    Tingley, Peter

    2010-04-01

    Recently Fayers introduced a large family of combinatorial realizations of the fundamental crystal B(Λ0) for ^sln, where the vertices are indexed by certain partitions. He showed that special cases of this construction agree with the Misra-Miwa realization and with Berg's ladder crystal. Here we show that another special case is naturally isomorphic to a realization using Nakajima's monomial crystal.

  5. Synthesis and crystal structure analysis of uranyl triple acetates

    Energy Technology Data Exchange (ETDEWEB)

    Klepov, Vladislav V., E-mail: vladislavklepov@gmail.com [Institute for Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428 Jülich (Germany); Department of Chemistry, Samara National Research University, 443086 Samara (Russian Federation); Serezhkina, Larisa B.; Serezhkin, Victor N. [Department of Chemistry, Samara National Research University, 443086 Samara (Russian Federation); Alekseev, Evgeny V., E-mail: e.alekseev@fz-juelich.de [Institute for Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428 Jülich (Germany); Institut für Kristallographie, RWTH Aachen University, 52066 Aachen (Germany)

    2016-12-15

    Single crystals of triple acetates NaR[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}·6H{sub 2}O (R=Mg, Co, Ni, Zn), well-known for their use as reagents for sodium determination, were grown from aqueous solutions and their structural and spectroscopic properties were studied. Crystal structures of the mentioned phases are based upon (Na[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}){sup 2–} clusters and [R(H{sub 2}O){sub 6}]{sup 2+} aqua-complexes. The cooling of a single crystal of NaMg[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}·6H{sub 2}O from 300 to 100 K leads to a phase transition from trigonal to monoclinic crystal system. Intermolecular interactions between the structural units and their mutual packing were studied and compared from the point of view of the stereoatomic model of crystal structures based on Voronoi-Dirichlet tessellation. Using this method we compared the crystal structures of the triple acetates with Na[UO{sub 2}(CH{sub 3}COO){sub 3}] and [R(H{sub 2}O){sub 6}][UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2} and proposed reasons of triple acetates stability. Infrared and Raman spectra were collected and their bands were assigned. - Graphical abstract: Single crystals of uranium based triple acetates, analytical reagents for sodium determination, were synthesized and structurally, spectroscopically and topologically characterized. The structures were compared with the structures of compounds from preceding families [M(H{sub 2}O){sub 6})][UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2} (M = Mg, Co, Ni, Zn) and Na[UO{sub 2}(CH{sub 3}COO){sub 3}]. Analysis was performed with the method of molecular Voronoi-Dirichlet polyhedra to reveal a large contribution of the hydrogen bonds into intermolecular interactions which can be a reason of low solubility of studied complexes.

  6. Stress Transmission in Granular Packings: Localization and Cooperative Response

    Science.gov (United States)

    Ramola, Kabir

    We develop a framework for stress transmission in two dimensional granular media that respects vector force balance at the microscopic level. For a packing of grains interacting via pairwise contact forces, we introduce local gauge degrees of freedom that determine the response of the system to external perturbations. This allows us to construct unique force-balanced solutions that determine the change in contact forces as a response to external stress. By mapping this response to diffusion in the underlying contact network, we show that this naturally leads to spatial localization of forces. We present numerical evidence for stress localization using exact diagonalization studies of network Laplacians associated with soft disk packings. We use this formalism to characterize the deviation from elastic behaviour as the amount of disorder in the underlying network is varied. We discuss generalizations to systems with large friction between grains and other networks that display topological disorder. This work has been supported by NSF-DMR 1409093 and the W. M. Keck Foundation.

  7. 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. Copyright © 2014 Elsevier Inc. All rights reserved.

  8. 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.

  9. Homometrism in close-packed structures

    International Nuclear Information System (INIS)

    Mardix, S.

    1990-01-01

    Homometric structures are non-congruent structures having identical X-ray intensity distributions. It has so far been assumed that such structures, while theoretically interesting, would not be realized in practice. Homometrism in close-packed structures is shown to be a realistic possibility. Some general rules applicable to homometric pairs are presented; it is shown that an infinite number of them can be derived from one-dimensional homometric pairs. An exhaustive search of close-packed structures with periods of up to 26 reveals that the smallest period of a homometric pair is 15 and that their number increases rapidly with the period. Homometrism in polytypic structures is further discussed. (orig.)

  10. Neural mechanisms underlying visual attention to health warnings on branded and plain cigarette packs.

    Science.gov (United States)

    Maynard, Olivia M; Brooks, Jonathan C W; Munafò, Marcus R; Leonards, Ute

    2017-04-01

    To (1) test if activation in brain regions related to reward (nucleus accumbens) and emotion (amygdala) differ when branded and plain packs of cigarettes are viewed, (2) test whether these activation patterns differ by smoking status and (3) examine whether activation patterns differ as a function of visual attention to health warning labels on cigarette packs. Cross-sectional observational study combining functional magnetic resonance imaging (fMRI) with eye-tracking. Non-smokers, weekly smokers and daily smokers performed a memory task on branded and plain cigarette packs with pictorial health warnings presented in an event-related design. Clinical Research and Imaging Centre, University of Bristol, UK. Non-smokers, weekly smokers and daily smokers (n = 72) were tested. After exclusions, data from 19 non-smokers, 19 weekly smokers and 20 daily smokers were analysed. Brain activity was assessed in whole brain analyses and in pre-specified masked analyses in the amygdala and nucleus accumbens. On-line eye-tracking during scanning recorded visual attention to health warnings. There was no evidence for a main effect of pack type or smoking status in either the nucleus accumbens or amygdala, and this was unchanged when taking account of visual attention to health warnings. However, there was evidence for an interaction, such that we observed increased activation in the right amygdala when viewing branded as compared with plain packs among weekly smokers (P = 0.003). When taking into account visual attention to health warnings, we observed higher levels of activation in the visual cortex in response to plain packaging compared with branded packaging of cigarettes (P = 0.020). Based on functional magnetic resonance imaging and eye-tracking data, health warnings appear to be more salient on 'plain' cigarette packs than branded packs. © 2016 The Authors. Addiction published by John Wiley & Sons Ltd on behalf of Society for the Study of Addiction.

  11. Neural mechanisms underlying visual attention to health warnings on branded and plain cigarette packs

    Science.gov (United States)

    Brooks, Jonathan C. W.; Munafò, Marcus R.; Leonards, Ute

    2017-01-01

    Abstract Aims To (1) test if activation in brain regions related to reward (nucleus accumbens) and emotion (amygdala) differ when branded and plain packs of cigarettes are viewed, (2) test whether these activation patterns differ by smoking status and (3) examine whether activation patterns differ as a function of visual attention to health warning labels on cigarette packs. Design Cross‐sectional observational study combining functional magnetic resonance imaging (fMRI) with eye‐tracking. Non‐smokers, weekly smokers and daily smokers performed a memory task on branded and plain cigarette packs with pictorial health warnings presented in an event‐related design. Setting Clinical Research and Imaging Centre, University of Bristol, UK. Participants Non‐smokers, weekly smokers and daily smokers (n = 72) were tested. After exclusions, data from 19 non‐smokers, 19 weekly smokers and 20 daily smokers were analysed. Measurements Brain activity was assessed in whole brain analyses and in pre‐specified masked analyses in the amygdala and nucleus accumbens. On‐line eye‐tracking during scanning recorded visual attention to health warnings. Findings There was no evidence for a main effect of pack type or smoking status in either the nucleus accumbens or amygdala, and this was unchanged when taking account of visual attention to health warnings. However, there was evidence for an interaction, such that we observed increased activation in the right amygdala when viewing branded as compared with plain packs among weekly smokers (P = 0.003). When taking into account visual attention to health warnings, we observed higher levels of activation in the visual cortex in response to plain packaging compared with branded packaging of cigarettes (P = 0.020). Conclusions Based on functional magnetic resonance imaging and eye‐tracking data, health warnings appear to be more salient on ‘plain’ cigarette packs than branded packs. PMID:27886656

  12. 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 of...

  13. 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. ...

  14. 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 transporting...

  15. New Structured Packing CUB for Purification of Exhaust Gases

    Directory of Open Access Journals (Sweden)

    Irina Novikova

    2016-10-01

    Full Text Available New structured packing for heat and mass transfer processes named CUB is presented in our article. The packing can be applied in packed towers for exhaust gas cleaning instead random packing, for example, rings type that are the most used in such processes. The advantages of the new packing over random packing are lower pressure drop, capability of purification and as a consequence long-term service of the packing. The researches of intensity of liquid-phase mass-transfer in packed bed depending on liquid spray rate and gas velocity were carried out. Obtained data show that packing CUB is more effective than the most popular type of structured packing under all other conditions being equal. As experimental data shown heat transfer coefficient was up by 17% and mass transfer coefficient was up by 51%. We found out optimal geometry of cross section of the new packing, namely, number of elements and parameters of one element. The new construction of structured packing is applicable for both type of column cross-section round and square.

  16. 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...

  17. Evaluation of Type II Fast Packs for Electrostatic Discharge Properties.

    Science.gov (United States)

    1983-08-01

    34 x 8" x 1 3/4") consisting of a reclosable cushioned carrier which mates into an outer fiberboard sleeve. A cushioning insert is used consisting of a... RECLOSABLE CUSHIONED CARRIER TEST LOAD FIGURE 1: Cancel Caddy Pack * CONVOLUTED 4* CUSHIONED I FIGURE 2: Type II Fast Pack (PPP-B-1672) TYPE II FAST PACK

  18. 21 CFR 133.124 - Cold-pack cheese food.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 2 2010-04-01 2010-04-01 false Cold-pack cheese food. 133.124 Section 133.124 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD... Cheese and Related Products § 133.124 Cold-pack cheese food. (a)(1) Cold-pack cheese food is the food...

  19. 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...

  20. 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...

  1. Symmetric scrolled packings of multilayered carbon nanoribbons

    Science.gov (United States)

    Savin, A. V.; Korznikova, E. A.; Lobzenko, I. P.; Baimova, Yu. A.; Dmitriev, S. V.

    2016-06-01

    Scrolled packings of single-layer and multilayer graphene can be used for the creation of supercapacitors, nanopumps, nanofilters, and other nanodevices. The full atomistic simulation of graphene scrolls is restricted to consideration of relatively small systems in small time intervals. To overcome this difficulty, a two-dimensional chain model making possible an efficient calculation of static and dynamic characteristics of nanoribbon scrolls with allowance for the longitudinal and bending stiffness of nanoribbons is proposed. The model is extended to the case of scrolls of multilayer graphene. Possible equilibrium states of symmetric scrolls of multilayer carbon nanotribbons rolled up so that all nanoribbons in the scroll are equivalent are found. Dependences of the number of coils, the inner and outer radii, lowest vibrational eigenfrequencies of rolled packages on the length L of nanoribbons are obtained. It is shown that the lowest vibrational eigenfrequency of a symmetric scroll decreases with a nanoribbon length proportionally to L -1. It is energetically unfavorable for too short nanoribbons to roll up, and their ground state is a stack of plane nanoribbons. With an increasing number k of layers, the nanoribbon length L necessary for creation of symmetric scrolls increases. For a sufficiently small number of layers k and a sufficiently large nanoribbon length L, the scrolled packing has the lowest energy as compared to that of stack of plane nanoribbons and folded structures. The results can be used for development of nanomaterials and nanodevices on the basis of graphene scrolled packings.

  2. Disorder in Protein Crystals.

    Science.gov (United States)

    Clarage, James Braun, II

    1990-01-01

    Methods have been developed for analyzing the diffuse x-ray scattering in the halos about a crystal's Bragg reflections as a means of determining correlations in atomic displacements in protein crystals. The diffuse intensity distribution for rhombohedral insulin, tetragonal lysozyme, and triclinic lysozyme crystals was best simulated in terms of exponential displacement correlation functions. About 90% of the disorder can be accounted for by internal movements correlated with a decay distance of about 6A; the remaining 10% corresponds to intermolecular movements that decay in a distance the order of size of the protein molecule. The results demonstrate that protein crystals fit into neither the Einstein nor the Debye paradigms for thermally fluctuating crystalline solids. Unlike the Einstein model, there are correlations in the atomic displacements, but these correlations decay more steeply with distance than predicted by the Debye-Waller model for an elastic solid. The observed displacement correlations are liquid -like in the sense that they decay exponentially with the distance between atoms, just as positional correlations in a liquid. This liquid-like disorder is similar to the disorder observed in 2-D crystals of polystyrene latex spheres, and similar systems where repulsive interactions dominate; hence, these colloidal crystals appear to provide a better analogy for the dynamics of protein crystals than perfectly elastic lattices.

  3. Influence of packing motives on charge Carrier mobility in perylene tetracarboxdiimide derivatives

    Energy Technology Data Exchange (ETDEWEB)

    May, Falk; Andrienko, Denis [Max-Planck Institute for Polymer Research, Mainz (Germany); Marcon, Valentina [Center of Smart Interfaces, Darmstadt (Germany)

    2010-07-01

    Discotic mesophases are known for their ability to self-assemble into columnar structures and can serve as semiconducting molecular wires. Charge carrier mobility along these wires strongly depends on molecular packing which is controlled by intermolecular interactions. In this work we compare the influence of side chains on the packing motives of perylene tetracarboxdiimide (PDI) derivatives. Two different (alkyl and glycol) side chains are considered. We first establish how the packing of side chains affects the molecular orientation within the columns using molecular dynamics. Then, using the high temperature non-adiabatic limit of Marcus theory for hopping rates and solving the rate equation for charge transport, we analyze the link between the secondary structure and charge carrier mobility. This analysis eventually provides a pathway to rational design of columnar assemblies of PDI derivatives with high charge mobilities.

  4. Detection of heavy-metal ions using liquid crystal droplet patterns modulated by interaction between negatively charged carboxylate and heavy-metal cations.

    Science.gov (United States)

    Han, Gyeo-Re; Jang, Chang-Hyun

    2014-10-01

    Herein, we demonstrated a simple, sensitive, and rapid label-free detection method for heavy-metal (HM) ions using liquid crystal (LC) droplet patterns on a solid surface. Stearic-acid-doped LC droplet patterns were spontaneously generated on an n-octyltrichlorosilane (OTS)-treated glass substrate by evaporating a solution of the nematic LC, 4-cyano-4'-pentylbiphenyl (5CB), dissolved in heptane. The optical appearance of the droplet patterns was a dark crossed texture when in contact with air, which represents the homeotropic orientation of the LC. This was caused by the steric interaction between the LC molecules and the alkyl chains of the OTS-treated surface. The dark crossed appearance of the acid-doped LC patterns was maintained after the addition of phosphate buffered saline (PBS) solution (pH 8.1 at 25°C). The deprotonated stearic-acid molecules self-assembled through the LC/aqueous interface, thereby supporting the homeotropic anchoring of 5CB. However, the optical image of the acid-doped LC droplet patterns incubated with PBS containing HM ions appeared bright, indicating a planar orientation of 5CB at the aqueous/LC droplet interface. This dark to bright transition of the LC patterns was caused by HM ions attached to the deprotonated carboxylate moiety, followed by the sequential interruption of the self-assembly of the stearic acid at the LC/aqueous interface. The results showed that the acid-doped LC pattern system not only enabled the highly sensitive detection of HM ions at a sub-nanomolar concentration but it also facilitated rapid detection (<10 min) with simple procedures. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. Matrix metalloproteinase-10 (MMP-10) interaction with tissue inhibitors of metalloproteinases TIMP-1 and TIMP-2: binding studies and crystal structure.

    Science.gov (United States)

    Batra, Jyotica; Robinson, Jessica; Soares, Alexei S; Fields, Alan P; Radisky, Derek C; Radisky, Evette S

    2012-05-04

    Matrix metalloproteinase 10 (MMP-10, stromelysin-2) is a secreted metalloproteinase with functions in skeletal development, wound healing, and vascular remodeling; its overexpression is also implicated in lung tumorigenesis and tumor progression. To understand the regulation of MMP-10 by tissue inhibitors of metalloproteinases (TIMPs), we have assessed equilibrium inhibition constants (K(i)) of putative physiological inhibitors TIMP-1 and TIMP-2 for the active catalytic domain of human MMP-10 (MMP-10cd) using multiple kinetic approaches. We find that TIMP-1 inhibits the MMP-10cd with a K(i) of 1.1 × 10(-9) M; this interaction is 10-fold weaker than the inhibition of the similar MMP-3 (stromelysin-1) catalytic domain (MMP-3cd) by TIMP-1. TIMP-2 inhibits the MMP-10cd with a K(i) of 5.8 × 10(-9) M, which is again 10-fold weaker than the inhibition of MMP-3cd by this inhibitor (K(i) = 5.5 × 10(-10) M). We solved the x-ray crystal structure of TIMP-1 bound to the MMP-10cd at 1.9 Å resolution; the structure was solved by molecular replacement and refined with an R-factor of 0.215 (R(free) = 0.266). Comparing our structure of MMP-10cd·TIMP-1 with the previously solved structure of MMP-3cd·TIMP-1 (Protein Data Bank entry 1UEA), we see substantial differences at the binding interface that provide insight into the differential binding of stromelysin family members to TIMP-1. This structural information may ultimately assist in the design of more selective TIMP-based inhibitors tailored for specificity toward individual members of the stromelysin family, with potential therapeutic applications.

  6. Bipolarons in nonmetallic crystals

    International Nuclear Information System (INIS)

    Vinetskii, V.L.; Pashitskii, E.A.; Yanchuk, V.A.

    1987-01-01

    The binding energy of a bipolaron in an ionic crystal increases substantially in the case of strong anisotropy of the effective masses of the free carriers of the easy plane type or easy axis type. In the second case the polaron is cigar-like in shape and the coaxial configuration of bipolarons is energetically favorable. In this case a significant gain in the binding energy and in the width of the region of existence of the bipolaron, with respect to the dielectric constant and the magnitude of the electron-phonon interaction constant, compared with an isotropic crystal, is obtained only for quasi-two-dimensional, or layered, and quasi-one-dimensional, or chainlike, crystals. This work shows that a significant gain in the binding energy can be obtained by taking into account the anisotropy of the dielectric constant of the crystal and localization of the electron wave functions in directions perpendicular to the layers and chains of atoms

  7. Monoclinic Paracetamol vs. Paracetamol-4,4′-Bipyridine Co-Crystal; What Is the Difference? A Charge Density Study

    Directory of Open Access Journals (Sweden)

    Jonathan J. Du

    2018-01-01

    Full Text Available Paracetamol (PCM has two well-documented polymorphic forms at room temperature; monoclinic Form I is more stable than the other orthorhombic Form II. Form II exhibits improved tabletting properties compared to Form I due to low shearing forces; however, difficulties in its manufacture have limited its use in industrial manufacture. Previous studies have found that the introduction of a co-former to form co-crystals would allow the PCM molecule to exist in a conformation similar to that of the orthorhombic form while being more stable at room temperature. Experimental charge density analysis of the paracetamol-4,4′-bipyridine (PCM-44BP co-crystal system, and its constituent molecules, has been carried out to examine the forces that drive the formation and stabilisation of the co-crystal, while allowing PCM to maintain a packing motif similar to that found in Form II. It is hoped studies on this well-known compound will help apply the knowledge gained to other drug molecules that are less successful. The PCM molecules in the co-crystal were found to exhibit similar packing motifs to that found in Form I, however, intercalation of the 44BP molecule between the PCM layers resulted in a shallower angle between molecular planes, which could result in the required lateral shear. Topological analysis identified more weak interactions in the co-crystal compared to the individual molecules, thus allowing for greater stability as evidenced by the lattice energies. Weak interactions in the PCM-44BP co-crystal were found to range in strength from 4.08–84.33 kJ mol−1, and this variety allowed the PCM-44BP planes to be held together, while a weak π–π interaction (15.14 kJ mol−1 allowed lateral shear to occur, thus mimicking the planes found in Form II PCM and offering the possibility of improved tabletting properties. A comparison of integrated atomic charges between partitions of the PCM molecules in the single and co-crystal found that the

  8. Graphic Health Warnings on Cigarette Packs: How Long Before the Effects on Adolescents Wear Out?

    Science.gov (United States)

    White, Victoria; Bariola, Emily; Faulkner, Agatha; Coomber, Kerri; Wakefield, Melanie

    2015-07-01

    To examine the long-term impact of graphic health-warning labels (GHWL) on adolescents' cognitive processing of warning labels and cigarette pack perceptions. Cross-sectional school-based surveys of students aged 13-17 years residing in urban centers, conducted prior to GHWL introduction (2005) and 6 months (2006), 2 years (2008), and 5 years (2011) post-GHWL introduction. Students who had seen a cigarette pack in the previous 6 months or in 2006, who had seen GHWL were included in analyses (2005 n = 2,560; 2006 n = 1,306; 2008 n = 2,303; 2011 n = 2,716). Smoking stage, reported exposure to cigarette packs, cognitive processing of GHWL, and positive and negative perceptions of pack image were assessed. While cognitive processing of GHWL in 2006 and 2008 was greater than 2005 (p interaction between survey time and smoking status (p packaging is intended to undermine positive pack appeal and increase warning salience. © The Author 2014. Published by Oxford University Press on behalf of the Society for Research on Nicotine and Tobacco. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  9. 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.

  10. Ambipolar carrier transport properties and molecular packing structure of octahexyl-substituted copper phthalocyanine

    Science.gov (United States)

    Watanabe, Ken; Watanabe, Koichi; Tohnai, Norimitsu; Itani, Hiromichi; Shimizu, Yo; Fujii, Akihiko; Ozaki, Masanori

    2018-04-01

    The charge carrier mobility of a solution-processable low-molecular-weight organic semiconductor material, i.e., 1,4,8,11,15,18,22,25-octahexylphthalocyanine copper complex (C6PcCu), was investigated by the time-of-flight technique. The anomalous ambipolar carrier mobility was discussed from the viewpoint of the molecular packing structure, which was clarified by single-crystal X-ray structure analysis. In the comparison between the molecular packing structures of C6PcCu and its metal-free-type homologue, it was found that the difference in carrier mobility originates from the rotation of the molecule, which is caused by the steric hindrance due to the introduction of a center metal and the interpenetration of the nonperipheral alkyl chains.

  11. Thermodynamics of the hexagonal close-packed iron-nitrogen system from first-principles

    DEFF Research Database (Denmark)

    Bakkedal, Morten Bjørn

    to hexagonal systems and a numerically tractable extended equation of state is developed to describe thermody-namic equilibrium properties at finite temperature.The model is applied to ε-Fe3N specifically. Through the versatility of the model, equi-librium lattice parameters, the bulk modulus, and the thermal......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...... 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...

  12. New raw materials improve packing sealing efficiency

    International Nuclear Information System (INIS)

    Igel, B.; McKeague, L.

    2012-01-01

    End-users and OEM's using or manufacturing on/off and control valves expect a permanent and effective increase in service life together with an increased sealing capability while at the same time minimizing maintenance concerns. Developing materials which provide consistency and repeatability are essential characteristics to optimizing valve performance. “New Generation” materials and yarn allow us to meet this growing demand while complying with the requirements related to chemical purity and an increased level of safety to both plant workers and equipment in the nuclear environment. Through R&D initiatives and developments in new and improved raw materials; a new mechanical packing generation which optimizes friction coefficients and extended life cycle has been introduced to the industry. Lower friction values drastically optimize actuator effort and size improving efficiency for stem operation with significant improvements in flow control of fluids. Combined with new and improved procedures (installation, torque levels and consolidation recommendations), this new packing generation has provided significant improvement in the mechanical behavior of packing materials (independent tests carried out in collaboration with AECL and CETIM) this has provided the opportunity to develop successful Valve Enhancement Programs which offer improved efficiency, valve operation and repeatability. These NEW generation yarns are available with or without wire reinforcement depending on specific operating parameters and conditions. The purpose of this presentation is to demonstrate that new generation material(s). Which are available to the industry for AOV, MOV and Manual valves? - To highlight the steps taken in R&D and manufacturing contributing to the much improved yarns and finished packing products. - Comply and are designed to meet the stringent requirements in the nuclear industry - Simplify valve maintenance without risk to safety or performance - Increase service

  13. The mechanical behaviour of packed particulates

    International Nuclear Information System (INIS)

    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 (∼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 range of stress

  14. 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

  15. HETP evaluation of structured packing distillation column

    Directory of Open Access Journals (Sweden)

    A. E. Orlando Jr.

    2009-09-01

    Full Text Available Several tests with a hydrocarbon mixture of known composition (C8-C14, obtained from DETEN Chemistry S.A., have been performed in a laboratory distillation column, having 40mm of nominal diameter and 2.2m high, with internals of Sulzer DX gauze stainless steel structured packing. The main purpose of this work was to evaluate HETP of a structured packing laboratory scale distillation column, operating continuously. Six HETP correlations available in the literature were compared in order to find out which is the most appropriate for structured packing columns working with medium distillates. Prior to the experimental tests, simulation studies using commercial software PRO/II® were performed in order to establish the optimum operational conditions for the distillation, especially concerning operating pressure, top and bottom temperatures, feed location and reflux ratio. The results of PRO/II® were very similar to the analysis of the products obtained during continuous operation, therefore permitting the use of the properties calculated by that software on the theoretical models investigated. The theoretical models chosen for HETP evaluation were: Bravo, Rocha and Fair (1985; Rocha, Bravo and Fair (1993, 1996; Brunazzi and Pagliant (1997; Carlo, Olujić and Pagliant (2006; Olujić et al., (2004. Modifications concerning calculation of specific areas were performed on the correlations in order to fit them for gauze packing HETP evaluation. As the laboratory distillation column was operated continuously, different HETP values were found by the models investigated for each section of the column. The low liquid flow rates in the top section of the column are a source of error for HETP evaluation by the models; therefore, more reliable HETP values were found in the bottom section, in which liquid flow rates were much greater. Among the theoretical models, Olujić et al. (2004 has shown good results relative to the experimental tests. In addition, the

  16. RNA Crystallization

    Science.gov (United States)

    Golden, Barbara L.; Kundrot, Craig E.

    2003-01-01

    RNA molecules may be crystallized using variations of the methods developed for protein crystallography. As the technology has become available to syntheisize and purify RNA molecules in the quantities and with the quality that is required for crystallography, the field of RNA structure has exploded. The first consideration when crystallizing an RNA is the sequence, which may be varied in a rational way to enhance crystallizability or prevent formation of alternate structures. Once a sequence has been designed, the RNA may be synthesized chemically by solid-state synthesis, or it may be produced enzymatically using RNA polymerase and an appropriate DNA template. Purification of milligram quantities of RNA can be accomplished by HPLC or gel electrophoresis. As with proteins, crystallization of RNA is usually accomplished by vapor diffusion techniques. There are several considerations that are either unique to RNA crystallization or more important for RNA crystallization. Techniques for design, synthesis, purification, and crystallization of RNAs will be reviewed here.

  17. Interaction of phonons with intraband electronic excitations and crystal field transitions in Raman spectra of (Nd,Eu,Gd)Ba.sub.2./sub.Cu.sub.3./sub.O.sub.y./sub. crystals

    Czech Academy of Sciences Publication Activity Database

    Rameš, Michal; Železný, Vladimír; Gregora, Ivan; Wolf, T.; Jirsa, Miloš

    2015-01-01

    Roč. 197, Jul (2015), 10-17 ISSN 0921-5107 R&D Projects: GA MŠk(CZ) ME10069 Institutional support: RVO:68378271 Keywords : cuprate superconductors * phonons * crystal field * vortex pinning Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.331, year: 2015

  18. Synthesis and description of intermolecular interactions in new sulfonamide derivatives of tranexamic acid

    Science.gov (United States)

    Ashfaq, Muhammad; Arshad, Muhammad Nadeem; Danish, Muhammad; Asiri, Abdullah M.; Khatoon, Sadia; Mustafa, Ghulam; Zolotarev, Pavel N.; Butt, Rabia Ayub; Şahin, Onur

    2016-01-01

    Tranexamic acid (4-aminomethyl-cyclohexanecarboxylic acid) was reacted with sulfonyl chlorides to produce structurally related four sulfonamide derivatives using simple and environmental friendly method to check out their three-dimensional behavior and van der Walls interactions. The molecules were crystallized in different possibilities, as it is/after alkylation at its O and N atoms/along with a co-molecule. All molecules were crystallized in monoclinic crystal system with space group P21/n, P21/c and P21/a. X-ray studies reveal that the molecules stabilized themselves by different kinds of hydrogen bonding interactions. The molecules are getting connected through O-H⋯O hydrogen bonds to form inversion dimers which are further connected through N-H⋯O interactions. The molecules in which N and O atoms were alkylated showed non-classical interaction and generated centro-symmetric R22(24) ring motif. The co-crystallized host and guest molecules are connected to each other via O-H⋯O interactions to generate different ring motifs. By means of the ToposPro software an analysis of the topologies of underlying nets that correspond to molecular packings and hydrogen-bonded networks in structures under consideration was carried out.

  19. A multistep single-crystal-to-single-crystal bromodiacetylene dimerization

    Science.gov (United States)

    Hoheisel, Tobias N.; Schrettl, Stephen; Marty, Roman; Todorova, Tanya K.; Corminboeuf, Clémence; Sienkiewicz, Andrzej; Scopelliti, Rosario; Schweizer, W. Bernd; Frauenrath, Holger

    2013-04-01

    Packing constraints and precise placement of functional groups are the reason that organic molecules in the crystalline state often display unusual physical or chemical properties not observed in solution. Here we report a single-crystal-to-single-crystal dimerization of a bromodiacetylene that involves unusually large atom displacements as well as the cleavage and formation of several bonds. Density functional theory computations support a mechanism in which the dimerization is initiated by a [2 + 1] photocycloaddition favoured by the nature of carbon-carbon short contacts in the crystal structure. The reaction proceeded up to the theoretical degree of conversion without loss of crystallinity, and it was also performed on a preparative scale with good yield. Moreover, it represents the first synthetic pathway to (E)-1,2-dibromo-1,2-diethynylethenes, which could serve as synthetic intermediates for the preparation of molecular carbon scaffolds. Our findings both extend the scope of single-crystal-to-single-crystal reactions and highlight their potential as a synthetic tool for complex transformations.

  20. Crystallization mechanisms of acicular crystals

    Science.gov (United States)

    Puel, François; Verdurand, Elodie; Taulelle, Pascal; Bebon, Christine; Colson, Didier; Klein, Jean-Paul; Veesler, Stéphane

    2008-01-01

    In this contribution, we present an experimental investigation of the growth of four different organic molecules produced at industrial scale with a view to understand the crystallization mechanism of acicular or needle-like crystals. For all organic crystals studied in this article, layer-by-layer growth of the lateral faces is very slow and clear, as soon as the supersaturation is high enough, there is competition between growth and surface-activated secondary nucleation. This gives rise to pseudo-twinned crystals composed of several needle individuals aligned along a crystallographic axis; this is explained by regular over- and inter-growths as in the case of twinning. And when supersaturation is even higher, nucleation is fast and random. In an industrial continuous crystallization, the rapid growth of needle-like crystals is to be avoided as it leads to fragile crystals or needles, which can be partly broken or totally detached from the parent crystals especially along structural anisotropic axis corresponding to weaker chemical bonds, thus leading to slower growing faces. When an activated mechanism is involved such as a secondary surface nucleation, it is no longer possible to obtain a steady state. Therefore, the crystal number, size and habit vary significantly with time, leading to troubles in the downstream processing operations and to modifications of the final solid-specific properties. These results provide valuable information on the unique crystallization mechanisms of acicular crystals, and show that it is important to know these threshold and critical values when running a crystallizer in order to obtain easy-to-handle crystals.

  1. Internal states of model isotropic granular packings. I. Assembling process, geometry, and contact networks.

    Science.gov (United States)

    Agnolin, Ivana; Roux, Jean-Noël

    2007-12-01

    This is the first paper of a series of three, in which we report on numerical simulation studies of geometric and mechanical properties of static assemblies of spherical beads under an isotropic pressure. The influence of various assembling processes on packing microstructures is investigated. It is accurately checked that frictionless systems assemble in the unique random close packing (RCP) state in the low pressure limit if the compression process is fast enough, higher solid fractions corresponding to more ordered configurations with traces of crystallization. Specific properties directly related to isostaticity of the force-carrying structure in the rigid limit are discussed. With frictional grains, different preparation procedures result in quite different inner structures that cannot be classified by the sole density. If partly or completely lubricated they will assemble like frictionless ones, approaching the RCP solid fraction Phi_{RCP} approximately 0.639 with a high coordination number: z* approximately =6 on the force-carrying backbone. If compressed with a realistic coefficient of friction mu=0.3 packings stabilize in a loose state with Phi approximately 0.593 and z* approximately =4.5 . And, more surprisingly, an idealized "vibration" procedure, which maintains an agitated, collisional regime up to high densities results in equally small values of z* while Phi is close to the maximum value Phi_{RCP}. Low coordination packings have a large proportion (>10%) of rattlers--grains carrying no force--the effect of which should be accounted for on studying position correlations, and also contain a small proportion of localized "floppy modes" associated with divalent grains. Low-pressure states of frictional packings retain a finite level of force indeterminacy even when assembled with the slowest compression rates simulated, except in the case when the friction coefficient tends to infinity. Different microstructures are characterized in terms of near

  2. Structural characterization of the packings of granular regular polygons.

    Science.gov (United States)

    Wang, Chuncheng; Dong, Kejun; Yu, Aibing

    2015-12-01

    By using a recently developed method for discrete modeling of nonspherical particles, we simulate the random packings of granular regular polygons with three to 11 edges under gravity. The effects of shape and friction on the packing structures are investigated by various structural parameters, including packing fraction, the radial distribution function, coordination number, Voronoi tessellation, and bond-orientational order. We find that packing fraction is generally higher for geometrically nonfrustrated regular polygons, and can be increased by the increase of edge number and decrease of friction. The changes of packing fraction are linked with those of the microstructures, such as the variations of the translational and orientational orders and local configurations. In particular, the free areas of Voronoi tessellations (which are related to local packing fractions) can be described by log-normal distributions for all polygons. The quantitative analyses establish a clearer picture for the packings of regular polygons.

  3. Crystal structure of an orthomyxovirus matrix protein reveals mechanisms for self-polymerization and membrane association.

    Science.gov (United States)

    Zhang, Wenting; Zheng, Wenjie; Toh, Yukimatsu; Betancourt-Solis, Miguel A; Tu, Jiagang; Fan, Yanlin; Vakharia, Vikram N; Liu, Jun; McNew, James A; Jin, Meilin; Tao, Yizhi J

    2017-08-08

    Many enveloped viruses encode a matrix protein. In the influenza A virus, the matrix protein M1 polymerizes into a rigid protein layer underneath the viral envelope to help enforce the shape and structural integrity of intact viruses. The influenza virus M1 is also known to mediate virus budding as well as the nuclear export of the viral nucleocapsids and their subsequent packaging into nascent viral particles. Despite extensive studies on the influenza A virus M1 (FLUA-M1), only crystal structures of its N-terminal domain are available. Here we report the crystal structure of the full-length M1 from another orthomyxovirus that infects fish, the infectious salmon anemia virus (ISAV). The structure of ISAV-M1 assumes the shape of an elbow, with its N domain closely resembling that of the FLUA-M1. The C domain, which is connected to the N domain through a flexible linker, is made of four α-helices packed as a tight bundle. In the crystal, ISAV-M1 monomers form infinite 2D arrays with a network of interactions involving both the N and C domains. Results from liposome flotation assays indicated that ISAV-M1 binds membrane via electrostatic interactions that are primarily mediated by a positively charged surface loop from the N domain. Cryoelectron tomography reconstruction of intact ISA virions identified a matrix protein layer adjacent to the inner leaflet of the viral membrane. The physical dimensions of the virion-associated matrix layer are consistent with the 2D ISAV-M1 crystal lattice, suggesting that the crystal lattice is a valid model for studying M1-M1, M1-membrane, and M1-RNP interactions in the virion.

  4. Inelastic energy loss in large angle scattering of Ar9+ ions from Au(1 1 1) crystal

    International Nuclear Information System (INIS)

    Pesic, Z.D.; Anton, J.; Bremer, J.H.; Hoffmann, V.; Stolterfoht, N.; Vikor, Gy.; Schuch, R.

    2003-01-01

    The azimuthal angle dependence of the energy loss in large-angle scattering of slow (v∼0.06 a.u.) Ar 9+ ions from a Au(1 1 1) single crystal was investigated. Regarding the kinematics of quasi-single collisions, the smallest energy loss is expected for the azimuthal orientations which correspond to the closest packed atomic row of the crystal. This agrees with the prediction of a trajectory simulation (Marlowe code), but the experimental results don't show such dependence. Thus, we discuss possible inelastic processes as image charge energy gain, electronic energy loss in close collision and the electronic energy loss in the interaction with the electron gas. The observed azimuthal dependence is explained by the change of the electronic stopping power due to the variation of effective electron density sampled by the projectile

  5. FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal

    Science.gov (United States)

    Tanak, Hasan; Marchewka, Mariusz K.

    2013-02-01

    The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular geometry and vibrational frequency values of melaminium nitrate in the electronic ground state were calculated using the density functional method (B3LYP) with the 6-31++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. The NBO analysis reveals that the N-H···O and N-H···N intermolecular interactions significantly influence crystal packing in this molecule.

  6. Carotenoid stoichiometry in the LH2 crystal: no spectral evidence for the presence of the second molecule in the alpha/beta-apoprotein dimer.

    Science.gov (United States)

    Gall, Andrew; Gardiner, Alastair T; Cogdell, Richard J; Robert, Bruno

    2006-07-10

    In this work we have investigated the carotenoid-protein interactions in LH2 complexes of Rhodopseudomonas acidophila both in "free in solution" mixed-micelles and in three-dimensional crystals by Raman spectroscopy in resonance with the carotenoid (Car) molecules. We show that the Car molecules when bound to their binding pockets show no significant differences when the complexes are "free in solution" or packed in crystalline arrays. Furthermore, there is no significant wavelength dependence in the Raman spectrum of the Car molecules of LH2. This indicates that there is only one Car configuration in LH2 and thus only one molecule per alpha/beta-heterodimer.

  7. Crystal structure of octakis(N,N-dimethylformamide-κOeuropium(III tetracosa-μ2-oxido-dodecaoxido-μ12-phosphato-dodecamolybdate(VI

    Directory of Open Access Journals (Sweden)

    Yassine Ghandour

    2016-04-01

    Full Text Available In the title salt, [Eu(C3H7NO8][PMo12O40], the asymmetric unit comprises one α-Keggin-type [PMo12O40]3− polyoxidometalate anion and one distorted dodecahedral [Eu(C3H7NO8]3+ complex cation. In the crystal, the isolated polyoxidometalate anions are packed into hexagonally arranged rows extending parallel to [001]. The complex cations are situated between the rows and are linked to the neighbouring anions through weak C—H...O hydrogen-bonding interactions, leading to the formation of a three-dimensional network structure.

  8. Understanding the general packing rearrangements required for successful template based modeling of protein structure from a CASP experiment.

    Science.gov (United States)

    Day, Ryan; Joo, Hyun; Chavan, Archana C; Lennox, Kristin P; Chen, Y Ann; Dahl, David B; Vannucci, Marina; Tsai, Jerry W

    2013-02-01

    As an alternative to the common template based protein structure prediction methods based on main-chain position, a novel side-chain centric approach has been developed. Together with a Bayesian loop modeling procedure and a combination scoring function, the Stone Soup algorithm was applied to the CASP9 set of template based modeling targets. Although the method did not generate as large of perturbations to the template structures as necessary, the analysis of the results gives unique insights into the differences in packing between the target structures and their templates. Considerable variation in packing is found between target and template structures even when the structures are close, and this variation is found due to 2 and 3 body packing interactions. Outside the inherent restrictions in packing representation of the PDB, the first steps in correctly defining those regions of variable packing have been mapped primarily to local interactions, as the packing at the secondary and tertiary structure are largely conserved. Of the scoring functions used, a loop scoring function based on water structure exhibited some promise for discrimination. These results present a clear structural path for further development of a side-chain centered approach to template based modeling. Copyright © 2012 Elsevier Ltd. All rights reserved.

  9. Viscoelastic gravel-pack carrier fluid

    International Nuclear Information System (INIS)

    Nehmer, W.L.

    1988-01-01

    The ability of a fluid to flow adequately into the formation during gravel-pack treatments is critical to achieving a good pack. Recent studies have indicated ''fish-eyes'' and/or ''microgels'' present in many polymer gelled carrier fluids will plug pore throats, leading to impaired leakoff and causing formation damage. Intensive manipulation of the polymer gelled fluid using shear and filter devices will help remove the particles, but it adds to the cost of the treatment in terms of equipment and manpower. Excessive shear will degrade the polymer leading to poor gravel suspension, while too little shear will cause filtration problems. A gelled carried fluid using a viscoelastic surfactant system has been found to leak off very efficiently to the formation, and cause no formation damage, without the use of shear/filter devices. Viscoelastic surfactant-base gelled fluids develop viscosity because of the association of surfactant moloecules into large rod-shaped aggregates. There is no hydration of polymer involved, so fish-eyes and microgels will not be formed in the viscoelastic fluid. A surfactant-base system having a yield point allows the gravel carrying properties to be much better than fluids gelled with conventional polymer systems (hydroxyethylcellulose [HEC]). For example, a gravel carried fluid gelled with 80 lb HEC/1,000 gal has a viscosity of about 400 cp at 170 sec/sup -1/; a viscoelastic surfactant-base system having only one-half the viscosity still flows into cores about four times more efficiently than the HEC-base fluid. The rheology, leakoff, formation damage and mixing properties of a viscoelastic, surfactant-base, gravel-pack carrier fluid are discussed

  10. Out-of-equilibrium processes in suspensions of oppositely charged colloids: liquid-to-crystal nucleation and gel formation

    Science.gov (United States)

    Sanz, Eduardo

    2009-03-01

    We study the kinetics of the liquid-to-crystal transformation and of gel formation in colloidal suspensions of oppositely charged particles. We analyse, by means of both computer simulations and experiments, the evolution of a fluid quenched to a state point of the phase diagram where the most stable state is either a homogeneous crystalline solid or a solid phase in contact with a dilute gas. On the one hand, at high temperatures and high packing fractions, close to an ordered-solid/disordered-solid coexistence line, we find that the fluid-to-crystal pathway does not follow the minimum free energy route. On the other hand, a quench to a state point far from the ordered-crystal/disordered-crystal coexistence border is followed by a fluid-to-solid transition through the minimum free energy pathway. At low temperatures and packing fractions we observe that the system undergoes a gas-liquid spinodal decomposition that, at some point, arrests giving rise to a gel-like structure. Both our simulations and experiments suggest that increasing the interaction range favors crystallization over vitrification in gel-like structures. [4pt] In collaboration with Chantal Valeriani, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands and SUPA, School of Physics, University of Edinburgh, JCMB King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK; Teun Vissers, Andrea Fortini, Mirjam E. Leunissen, and Alfons van Blaaderen, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University; Daan Frenke, FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands and Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK; and Marjolein Dijkstra, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University.

  11. Systematic comparison of crystal and NMR protein structures deposited in the protein data bank.

    Science.gov (United States)

    Sikic, Kresimir; Tomic, Sanja; Carugo, Oliviero

    2010-09-03

    Nearly all the macromolecular three-dimensional structures deposited in Protein Data Bank were determined by either crystallographic (X-ray) or Nuclear Magnetic Resonance (NMR) spectroscopic methods. This paper reports a systematic comparison of the crystallographic and NMR results deposited in the files of the Protein Data Bank, in order to find out to which extent these information can be aggregated in bioinformatics. A non-redundant data set containing 109 NMR - X-ray structure pairs of nearly identical proteins was derived from the Protein Data Bank. A series of comparisons were performed by focusing the attention towards both global features and local details. It was observed that: (1) the RMDS values between NMR and crystal structures range from about 1.5 Å to about 2.5 Å; (2) the correlation between conformational deviations and residue type reveals that hydrophobic amino acids are more similar in crystal and NMR structures than hydrophilic amino acids; (3) the correlation between solvent accessibility of the residues and their conformational variability in solid state and in solution is relatively modest (correlation coefficient = 0.462); (4) beta strands on average match better between NMR and crystal structures than helices and loops; (5) conformational differences between loops are independent of crystal packing interactions in the solid state; (6) very seldom, side chains buried in the protein interior are observed to adopt different orientations in the solid state and in solution.

  12. Structural coloration of chitosan-cationized cotton fabric using photonic crystals

    Science.gov (United States)

    Yavuz, G.; Zille, A.; Seventekin, N.; Souto, A. P.

    2017-10-01

    In this work, poly (styrene-methyl methacrylate-acrylic acid) P(St-MMA-AA) composite nanospheres were deposited onto chitosan-cationized woven cotton fabrics followed by a second layer of chitosan. The deposited photonic crystals (PCs) on the fabrics were evaluated for coating efficiency and resistance, chemical analysis and color variation by optical and SEM microscopy, ATR-FTIR, diffuse reflectance spectroscopy and washing fastness. Chitosan deposition on cotton fabric provided cationic groups on the fiber surface promoting electrostatic interaction with photonic crystals. SEM images of the washed samples indicate that the PCs are firmly coated on the cotton surface only in the chitosan treated sample. The photonic nanospheres show an average diameter of 280 nm and display a face-centered cubic closepacking structure with an average thickness of 10 μm. A further chitosan post-treatment enhances color yield of the samples due to the chitosan transparent covering layer that induce bright reflections where the angles of incidence and reflection are the same. After washing, no photonic crystal can be detected on control fabric surface. However, the sample that received a chitosan post-treatment showed a good washing fastness maintaining a reasonable degree of iridescence. Chitosan fills the spaces between the polymer spheres in the matrix stabilizing the photonic structure. Sizeable variations in lattice spacing will allow color variations using more flexible non-close-packed photonic crystal arrays in chitosan hydrogels matrices.

  13. 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....

  14. Crystal and molecular structure of eight organic acid-base adducts from 2-methylquinoline and different acids

    Science.gov (United States)

    Zhang, Jing; Jin, Shouwen; Tao, Lin; Liu, Bin; Wang, Daqi

    2014-08-01

    Eight supramolecular complexes with 2-methylquinoline and acidic components as 4-aminobenzoic acid, 2-aminobenzoic acid, salicylic acid, 5-chlorosalicylic acid, 3,5-dinitrosalicylic acid, malic acid, sebacic acid, and 1,5-naphthalenedisulfonic acid were synthesized and characterized by X-ray crystallography, IR, mp, and elemental analysis. All of the complexes are organic salts except compound 2. All supramolecular architectures of 1-8 involve extensive classical hydrogen bonds as well as other noncovalent interactions. The results presented herein indicate that the strength and directionality of the classical hydrogen bonds (ionic or neutral) between acidic components and 2-methylquinoline are sufficient to bring about the formation of binary organic acid-base adducts. The role of weak and strong noncovalent interactions in the crystal packing is ascertained. These weak interactions combined, the complexes 1-8 displayed 2D-3D framework structure.

  15. 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.

  16. The roles of fractional crystallization, magma mixing, crystal mush remobilization and volatile-melt interactions in the genesis of a young basalt-peralkaline rhyolite suite, the greater Olkaria volcanic complex, Kenya Rift valley

    Science.gov (United States)

    Macdonald, R.; Belkin, H.E.; Fitton, J.G.; Rogers, N.W.; Nejbert, K.; Tindle, A.G.; Marshall, A.S.

    2008-01-01

    The Greater Olkaria Volcanic Complex is a young (???20 ka) multi-centred lava and dome field dominated by the eruption of peralkaline rhyolites. Basaltic and trachytic magmas have been erupted peripherally to the complex and also form, with mugearites and benmoreites, an extensive suite of magmatic inclusions in the rhyolites. The eruptive rocks commonly represent mixed magmas and the magmatic inclusions are themselves two-, three- or four-component mixes. All rock types may carry xenocrysts of alkali feldspar, and less commonly plagioclase, derived from magma mixing and by remobilization of crystal mushes and/or plutonic rocks. Xenoliths in the range gabbro-syenite are common in the lavas and magmatic inclusions, the more salic varieties sometimes containing silicic glass representing partial melts and ranging in composition from anorthite ?? corundum- to acmite-normative. The peralkaline varieties are broadly similar, in major element terms, to the eruptive peralkaline rhyolites. The basalt-trachyte suite formed by a combination of fractional crystallization, magma mixing and resorption of earlier-formed crystals. Matrix glass in metaluminous trachytes has a peralkaline rhyolitic composition, indicating that the eruptive rhyolites may have formed by fractional crystallization of trachyte. Anomalous trace element enrichments (e.g. ??? 2000 ppm Y in a benmoreite) and negative Ce anomalies may have resulted from various Na- and K-enriched fluids evolving from melts of intermediate composition and either being lost from the system or enriched in other parts of the reservoirs. A small group of nepheline-normative, usually peralkaline, magmatic inclusions was formed by fluid transfer between peralkaline rhyolitic and benmoreitic magmas. The plumbing system of the complex consists of several independent reservoirs and conduits, repeatedly recharged by batches of mafic magma, with ubiquitous magma mixing. ?? The Author 2008. Published by Oxford University Press. All

  17. Interaction of slow, highly charged ions with the surface of ionic crystals; Wechselwirkung langsamer hochgeladener Ionen mit der Oberflaeche von Ionenkristallen

    Energy Technology Data Exchange (ETDEWEB)

    Heller, Rene

    2009-08-15

    In this thesis the creation of permanent nanostructures induced by the impact of very slow (v{<=}5 x 10{sup 5} m/s) highly charged (q{<=}40) ions on the ionic crystal surfaces of CaF{sub 2} and KBr is investigated. The systematic analysis of the samples surfaces by means of atomic force microscopy supplies information on the influence of the potential as well as the kinetic projectile energy on the process of structure creation. The individual impact of highly charged ions on the KBr(001) surface can initiate the creation of mono-atomic deep pit-like structures -nanopits- with a lateral size of a few 10 nm. The volume of these pits and the corresponding number of sputtered secondary particles show a linear dependence on the projectiles potential energy. For the onset of pit formation a kinetic energy dependent threshold in the potential energy E{sup grenz}{sub pot}(E{sub kin}) could be identified. Based on the defect-mediated desorption by electrons and by including effects of defect agglomeration a consistent model for the process of pit formation was drawn. In this work the recently discovered creation of hillock-like structures by impact of highly charged ions on CaF{sub 2}(111) surfaces could be verified for lowest kinetic energies (E{sub kin}{<=}150 eV x q). For the first time the potential energy of impinging projectiles could be identified to be exclusively responsible for the creation of nanostructures. Furthermore, a shift of potential energy threshold for hillock formation was observed for very small projectile velocities. Within the framework of cooperation with the Vienna University of Technology simulations based on the inelastic thermal spike model were performed, which allowed to interlink the individual hillock formation with a local melting of the ionic lattice. The essential influence of electron emission during the interaction of the highly charged ions with the surface on the process of nanostructuring was taken into consideration by

  18. Crystal structures of pure 3-(4-bromo-2-chlorophenyl-1-(pyridin-4-ylbenzo[4,5]imidazo[1,2-d][1,2,4]triazin-4(3H-one and contaminated with 3-(4-bromophenyl-1-(pyridin-4-ylbenzo[4,5]imidazo[1,2-d][1,2,4]triazin-4(3H-one

    Directory of Open Access Journals (Sweden)

    Kanan Wahedy

    2017-09-01

    Full Text Available The side product of the cyclocondensation reaction between ethyl benzimidazole-2-carboxylate and the nitrile imine of the corresponding hydrazonyl chloride, C20H11BrClN5O, crystallized in two crystal forms. Form (1 is a co-crystal of the target compound (without any chlorine substituent and a side product containing a Cl atom in position 2 of the bromophenyl group, C20H12BrN5O·0.143C20H11BrClN5O. (2 contains the pure side product. The slightly different conformation of the ring systems leads to a different packing of (1 and (2, but both crystal structures are dominated by π–π interactions.

  19. Cloning, overexpression, purification, crystallization and preliminary X-ray analysis of CheY3, a response regulator that directly interacts with the flagellar ‘switch complex’ in Vibrio cholerae

    International Nuclear Information System (INIS)

    Khamrui, Susmita; Biswas, Maitree; Sen, Udayaditya; Dasgupta, Jhimli

    2010-01-01

    A chemotaxis response regulator CheY3 from V. cholerae has been cloned, overexpressed, purified and crystallized. The crystals of CheY3 diffracted to 1.86 Å resolution. Vibrio cholerae is the aetiological agent of the severe diarrhoeal disease cholera. This highly motile organism uses the processes of motility and chemotaxis to travel and colonize the intestinal epithelium. Chemotaxis in V. cholerae is far more complex than that in Escherichia coli or Salmonella typhimurium, with multiple paralogues of various chemotaxis genes. In contrast to the single copy of the chemotaxis response-regulator protein CheY in E. coli, V. cholerae contains four CheYs (CheY1–CheY4), of which CheY3 is primarily responsible for interacting with the flagellar motor protein FliM, which is one of the major constituents of the ‘switch complex’ in the flagellar motor. This interaction is the key step that controls flagellar rotation in response to environmental stimuli. CheY3 has been cloned, overexpressed and purified by Ni–NTA affinity chromatography followed by gel filtration. Crystals of CheY3 were grown in space group R3, with a calculated Matthews coefficient of 2.33 Å 3 Da −1 (47% solvent content) assuming the presence of one molecule per asymmetric unit

  20. Intracomplex {pi}-{pi} stacking interaction between adjacent phenanthroline molecules in complexes with rare-earth nitrates: Crystal and molecular structures of bis(1,10-Phenanthroline)trinitratoytterbium and bis(1,10-Phenanthroline)trinitratolanthanum

    Energy Technology Data Exchange (ETDEWEB)

    Sadikov, G. G., E-mail: sadgg@igic.ras.ru; Antsyshkina, A. S.; Rodnikova, M. N.; Solonina, I. A. [Russian Academy of Sciences, Kurnakov Institute of General and Inorganic Chemistry (Russian Federation)

    2009-01-15

    Crystals of the compounds Yb(NO{sub 3}){sub 3}(Phen){sub 2} and La(NO{sub 3}){sub 3}(Phen){sub 2} (Phen = 1,10-phenanthroline) are investigated using X-ray diffraction. It is established that there exist two different crystalline modifications: the main modification (phase 1) is characteristic of all members of the isostructural series, and the second modification (phase 2) is observed only for the Eu, Er, and Yb elements. It is assumed that the stability and universality of main phase 1 are associated with the occurrence of the nonbonded {pi}-{pi} stacking interactions between the adjacent phenanthroline ligands in the complexes. The indication of the interactions is a distortion of the planar shape of the Phen molecule (the folding of the metallocycle along the N-N line with a folding angle of 11{sup o}-13{sup o} and its 'boomerang' distortion). The assumption regarding the {pi}-{pi} stacking interaction is very consistent with the shape of the ellipsoids of atomic thermal vibrations, as well as with the data obtained from thermography and IR spectroscopy. An analysis of the structures of a number of rare-earth compounds has demonstrated that the intracomplex {pi}-{pi} stacking interactions directly contribute to the formation of supramolecular associates in the crystals, such as molecular dimers, supramolecules, chain and layered ensembles, and framework systems.

  1. Contaminant bacteria in traditional-packed honey

    Directory of Open Access Journals (Sweden)

    Hening Tjaturina Pramesti

    2007-03-01

    Full Text Available Honey may be contaminated by microorganisms during its harvesting, processing, and packaging. Honey selected for clinical purposes must safe, sterile, and contain antimicrobial activity, so it must be evaluated using laboratory testing. The aim of this descriptive laboratory study was to isolate and identify the bacterial contaminant in the traditional-packed honey dealing with the use of honey for medical purposes. the colony forming units of honey sample cultured on blood agar were counted using Stuart bacterial colony counter. The suspected bacterial colonies were isolated and identified based on cultural morphology characteristics. The isolates of suspected bacterial colonies were stained according to Gram and Klein method and then were examined by the biochemical reaction. The results showed that there were two contaminant bacteria. Gram-positive cocci which were presumptively identified as coagulase-negative Staphylococci and gram-positive rods which were presumptively identified as Bacillus subtilis. In conclusion, the contaminant bacteria were regarded as low pathogen bacteria. The subtilin enzyme of B subtilis may cause an allergic reaction and coagulase-negative Staphylococci, Staphylococcus epidermidis is also an opportunist pathogen. Inevitably, for medical purposes, traditional-packed honey must be well filtered, water content above 18%, and standardized sterilization without loss of an antibacterial activity or change in properties.

  2. Mechanised packing for longwall coal faces. Monolithic packing and powered supports for the packhole

    Energy Technology Data Exchange (ETDEWEB)

    Carr, F; Kitching, F

    1978-11-01

    If full advantage is to be taken of the great advances that have taken place in power loading and powered support at the coalface, other operations in that vicinity must be similarly mechanised and automated. The gateside packing is one of the most important of these ancillary operations on the longwall face, and in previous articles F. Carr and F. Kitching, National Coal Board Headquarters, Coalface Operations Mining Engineers have given a very comprehensive resume of the present situation. Subjects covered include the requirements of mechanised packing, the parameters involved, the various working arrangements, the different systems of gate-ends, the types of equipment that are being used, their characteristics, the spread of their application, and the results obtained from them. In this article the authors conclude their survey by dealing with dirt/cement and anhydrite packing, by taking a hard look at powered supports for the packhole, and by expressing their views on the way mechanised packing may be expected to develop in the future.

  3. Acousto-optical interaction of surface acoustic and optical waves in a two-dimensional phoxonic crystal hetero-structure cavity.

    Science.gov (United States)

    Ma, Tian-Xue; Zou, Kui; Wang, Yue-Sheng; Zhang, Chuanzeng; Su, Xiao-Xing

    2014-11-17

    Phoxonic crystal is a promising material for manipulating sound and light simultaneously. In this paper, we theoretically demonstrate the propagation of acoustic and optical waves along the truncated surface of a two-dimensional square-latticed phoxonic crystal. Further, a phoxonic crystal hetero-structure cavity is proposed, which can simultaneously confine surface acoustic and optical waves. The interface motion and photoelastic effects are taken into account in the acousto-optical coupling. The results show obvious shifts in eigenfrequencies of the photonic cavity modes induced by different phononic cavity modes. The symmetry of the phononic cavity modes plays a more important role in the single-phonon exchange process than in the case of the multi-phonon exchange. Under the same deformation, the frequency shift of the photonic transverse electric mode is larger than that of the transverse magnetic mode.

  4. Changing of optical absorption and scattering coefficients in nonlinear-optical crystal lithium triborate before and after interaction with UV-radiation

    Science.gov (United States)

    Demkin, Artem S.; Nikitin, Dmitriy G.; Ryabushkin, Oleg A.

    2016-04-01

    In current work optical properties of LiB3O5 (LBO) crystal with ultraviolet (UV) (λ= 266 nm) induced volume macroscopic defect (track) are investigated using novel piezoelectric resonance laser calorimetry technique. Pulsed laser radiation of 10 W average power at 532 nm wavelength, is consecutively focused into spatial regions with and without optical defect. For these cases exponential fitting of crystal temperature kinetics measured during its irradiation gives different optical absorption coefficients α1 = 8.1 • 10-4 cm-1 (region with defect) and α =3.9ṡ10-4 cm-1 (non-defected region). Optical scattering coefficient is determined as the difference between optical absorption coefficients measured for opaque and transparent lateral facets of the crystal respectively. Measurements reveal that scattering coefficient of LBO in the region with defect is three times higher than the optical absorption coefficient.

  5. Simulation of abuse tolerance of lithium-ion battery packs

    Energy Technology Data Exchange (ETDEWEB)

    Spotnitz, Robert M.; Weaver, James; Yeduvaka, Gowri [Battery Design LLC, 2277 DeLucchi Drive, Pleasanton, CA 94588 (United States); Doughty, D.H.; Roth, E.P. [Lithium Battery Department, Sandia National Laboratories, Albuquerque, NM 87185 (United States)

    2007-01-01

    A simple approach for using accelerating rate calorimetry data to simulate the thermal abuse resistance of battery packs is described. The thermal abuse tolerance of battery packs is estimated based on the exothermic behavior of a single cell and an energy balance than accounts for radiative, conductive, and convective heat transfer modes of the pack. For the specific example of a notebook computer pack containing eight 18650-size cells, the effects of cell position, heat of reaction, and heat-transfer coefficient are explored. Thermal runaway of the pack is more likely to be induced by thermal runaway of a single cell when that cell is in good contact with other cells and is close to the pack wall. (author)

  6. Content-aware photo collage using circle packing.

    Science.gov (United States)

    Yu, Zongqiao; Lu, Lin; Guo, Yanwen; Fan, Rongfei; Liu, Mingming; Wang, Wenping

    2014-02-01

    In this paper, we present a novel approach for automatically creating the photo collage that assembles the interest regions of a given group of images naturally. Previous methods on photo collage are generally built upon a well-defined optimization framework, which computes all the geometric parameters and layer indices for input photos on the given canvas by optimizing a unified objective function. The complex nonlinear form of optimization function limits their scalability and efficiency. From the geometric point of view, we recast the generation of collage as a region partition problem such that each image is displayed in its corresponding region partitioned from the canvas. The core of this is an efficient power-diagram-based circle packing algorithm that arranges a series of circles assigned to input photos compactly in the given canvas. To favor important photos, the circles are associated with image importances determined by an image ranking process. A heuristic search process is developed to ensure that salient information of each photo is displayed in the polygonal area resulting from circle packing. With our new formulation, each factor influencing the state of a photo is optimized in an independent stage, and computation of the optimal states for neighboring photos are completely decoupled. This improves the scalability of collage results and ensures their diversity. We also devise a saliency-based image fusion scheme to generate seamless compositive collage. Our approach can generate the collages on nonrectangular canvases and supports interactive collage that allows the user to refine collage results according to his/her personal preferences. We conduct extensive experiments and show the superiority of our algorithm by comparing against previous methods.

  7. The use of a quartz crystal microbalance as an analytical tool to monitor particle/surface and particle/particle interactions under dry ambient and pressurized conditions: a study using common inhaler components.

    Science.gov (United States)

    Turner, N W; Bloxham, M; Piletsky, S A; Whitcombe, M J; Chianella, I

    2016-12-19

    Metered dose inhalers (MDI) and multidose powder inhalers (MPDI) are commonly used for the treatment of chronic obstructive pulmonary diseases and asthma. Currently, analytical tools to monitor particle/particle and particle/surface interaction within MDI and MPDI at the macro-scale do not exist. A simple tool capable of measuring such interactions would ultimately enable quality control of MDI and MDPI, producing remarkable benefits for the pharmaceutical industry and the users of inhalers. In this paper, we have investigated whether a quartz crystal microbalance (QCM) could become such a tool. A QCM was used to measure particle/particle and particle/surface interactions on the macroscale, by additions of small amounts of MDPI components, in the powder form into a gas stream. The subsequent interactions with materials on the surface of the QCM sensor were analyzed. Following this, the sensor was used to measure fluticasone propionate, a typical MDI active ingredient, in a pressurized gas system to assess its interactions with different surfaces under conditions mimicking the manufacturing process. In both types of experiments the QCM was capable of discriminating interactions of different components and surfaces. The results have demonstrated that the QCM is a suitable platform for monitoring macro-scale interactions and could possibly become a tool for quality control of inhalers.

  8. Glycine Betaine Recognition through Cation−π Interactions in Crystal Structures of Glycine Betaine Complexes with C-Ethyl-pyrogallol[4]arene and C-Ethyl-resorcin[4]arene as Receptors

    Directory of Open Access Journals (Sweden)

    Ikuhide Fujisawa

    2013-04-01

    Full Text Available The glycine betaine (betaine, interacts with several types of proteins with diverse structures in vivo, and in the contact regions, the aromatic rings of protein residues are frequently found beside the trimethylammonium group of betaine, implying the importance of the cation−π interactions in recognition of this molecule. The crystal structures determined by X-ray crystallography of the complexes of betaine and C-ethyl-pyrogallol[4]arene (pyrogallol cyclic tetramer: PCT and betaine and C-ethyl-resorcin[4]arene (resorcinol cyclic tetramer: RCT mimic the conformations of betaine and protein complexes and show that the clathrate conformations are retained by the cation−π interactions. The difference of the conformation feature of betaine in the Protein Data Bank and in the Cambridge Structural Database was found by chance during the research and analyzed with the torsion angles.

  9. The contribution of polystyrene nanospheres towards the crystallization of proteins.

    Directory of Open Access Journals (Sweden)

    Johanna M Kallio

    Full Text Available BACKGROUND: Protein crystallization is a slow process of trial and error and limits the amount of solved protein structures. Search of a universal heterogeneous nucleant is an effort to facilitate crystallizability of proteins. METHODOLOGY: The effect of polystyrene nanospheres on protein crystallization were tested with three commercial proteins: lysozyme, xylanase, xylose isomerase, and with five research target proteins: hydrophobins HFBI and HFBII, laccase, sarcosine dimethylglycine N-methyltransferase (SDMT, and anti-testosterone Fab fragment 5F2. The use of nanospheres both in screening and as an additive for known crystallization conditions was studied. In screening, the addition of an aqueous solution of nanosphere to the crystallization drop had a significant positive effect on crystallization success in comparison to the control screen. As an additive in hydrophobin crystallization, the nanospheres altered the crystal packing, most likely due to the amphiphilic nature of hydrophobins. In the case of laccase, nanospheres could be used as an alternative for streak-seeding, which insofar had remained the only technique to produce high-diffracting crystals. With methyltransferase SDMT the nanospheres, used also as an additive, produced fewer, larger crystals in less time. Nanospheres, combined with the streak-seeding method, produced single 5F2 Fab crystals in shorter equilibration times. CONCLUSIONS: All in all, the use of nanospheres in protein crystallization proved to be beneficial, both when screening new crystallization conditions to promote nucleation and when used as an additive to produce better quality crystals, faster. The polystyrene nanospheres are easy to use, commercially available and close to being inert, as even with amphiphilic proteins only the crystal packing is altered and the nanospheres do not interfere with the structure and function of the protein.

  10. Multilayer DNA Origami Packed on Hexagonal and Hybrid Lattices

    OpenAIRE

    Ke, Yonggang; Voigt, Niels V.; Gothelf, Kurt V.; Shih, William M.

    2012-01-01

    “Scaffolded DNA origami” has been proven to be a powerful and efficient approach to construct two-dimensional or three-dimensional objects with great complexity. Multilayer DNA origami has been demonstrated with helices packing along either honeycomb-lattice geometry or square-lattice geometry. Here we report successful folding of multilayer DNA origami with helices arranged on a close-packed hexagonal lattice. This arrangement yields a higher density of helical packing and therefore higher r...

  11. Molecular Packing of Amphiphilic Nanosheets Resolved by X-ray Scattering

    Energy Technology Data Exchange (ETDEWEB)

    Harutyunyan, Boris; Dannenhoffer, Adam; Kewalramani, Sumit; Aytun, Taner; Fairfield, Daniel J.; Stupp, Samuel I.; Bedzyk, Michael J. (NWU)

    2016-12-29

    Molecular packing in light harvesting 2D assemblies of photocatalytic materials is a critical factor for solar-to-fuel conversion efficiency. However, structure–function correlations have yet to be fully established. This is partly due to the difficulties in extracting the molecular arrangements from the complex 3D powder averaged diffraction patterns of 2D lattices, obtained via in situ wide-angle X-ray scattering. Here, we develop a scattering theory formalism and couple it with a simple geometrical model for the molecular shape of chromophore 9-methoxy-N-(sodium hexanoate)perylene-3,4-dicarboximide (MeO-PMI) used in our study. This generally applicable method fully reproduces the measured diffraction pattern including the asymmetric line shapes for the Bragg reflections and yields the molecular packing arrangement within a 2D crystal structure with a remarkable degree of detail. We find an approximate edge-centered herringbone structure for the PMI fused aromatic rings and ordering of the carboxypentyl chains above and below the nanosheets. Such a packing arrangement differs from the more symmetric face-to-face orientation of the unsubstituted PMI rings. This structural difference is correlated to our measurement of the reduced catalytic performance of MeO-PMI nanosheets as compared to the mesoscopically similar unsubstituted PMI assemblies.

  12. Virtual modeling of polycrystalline structures of materials using particle packing algorithms and Laguerre cells

    Science.gov (United States)

    Morfa, Carlos Recarey; Farias, Márcio Muniz de; Morales, Irvin Pablo Pérez; Navarra, Eugenio Oñate Ibañez de; Valera, Roberto Roselló

    2018-04-01

    The influence of the microstructural heterogeneities is an important topic in the study of materials. In the context of computational mechanics, it is therefore necessary to generate virtual materials that are statistically equivalent to the microstructure under study, and to connect that geometrical description to the different numerical methods. Herein, the authors present a procedure to model continuous solid polycrystalline materials, such as rocks and metals, preserving their representative statistical grain size distribution. The first phase of the procedure consists of segmenting an image of the material into adjacent polyhedral grains representing the individual crystals. This segmentation allows estimating the grain size distribution, which is used as the input for an advancing front sphere packing algorithm. Finally, Laguerre diagrams are calculated from the obtained sphere packings. The centers of the spheres give the centers of the Laguerre cells, and their radii determine the cells' weights. The cell sizes in the obtained Laguerre diagrams have a distribution similar to that of the grains obtained from the image segmentation. That is why those diagrams are a convenient model of the original crystalline structure. The above-outlined procedure has been used to model real polycrystalline metallic materials. The main difference with previously existing methods lies in the use of a better particle packing algorithm.

  13. Melt, fluid and crystal inclusions in olivine phenocrysts from Kerguelen plume-derived picritic basalts: evidence for interaction with the Kerguelen Plateau lithosphere.

    NARCIS (Netherlands)

    Borisova, A.U.; Nikogosian, I.; Shimizu, N.; Weis, D.; Scoates, J.S.; Touret, J.L.R.; Damasceno, D.

    2002-01-01

    Melt, fluid and crystal inclusions have been studied in olivine phenocrysts from a suite of picritic basalts dredged during the "Marion Dufresne" MD 109 cruise (Dredge 6) from a seamount located between the Kerguelen Archipelago and Heard Island (Southern Indian Ocean). A two-stage polybaric

  14. A BaF2 crystal array for high energy -ray measurements

    Indian Academy of Sciences (India)

    A very well-known such array is called two-arm-photon- spectrometer (TAPS) [1]. It consists of large (25 cm long) hexagonal BaF¾ crystals ar- ranged in packs of 64 crystals. ... light which may not reach the photomultiplier tube. A sketch of the ...

  15. Max–min Bin Packing Algorithm and its application in nano-particles filling

    International Nuclear Information System (INIS)

    Zhu, Dingju

    2016-01-01

    With regard to existing bin packing algorithms, higher packing efficiency often leads to lower packing speed while higher packing speed leads to lower packing efficiency. Packing speed and packing efficiency of existing bin packing algorithms including NFD, NF, FF, FFD, BF and BFD correlates negatively with each other, thus resulting in the failure of existing bin packing algorithms to satisfy the demand of nano-particles filling for both high speed and high efficiency. The paper provides a new bin packing algorithm, Max–min Bin Packing Algorithm (MM), which realizes both high packing speed and high packing efficiency. MM has the same packing speed as NFD (whose packing speed ranks no. 1 among existing bin packing algorithms); in case that the size repetition rate of objects to be packed is over 5, MM can realize almost the same packing efficiency as BFD (whose packing efficiency ranks No. 1 among existing bin packing algorithms), and in case that the size repetition rate of objects to be packed is over 500, MM can achieve exactly the same packing efficiency as BFD. With respect to application of nano-particles filling, the size repetition rate of nano particles to be packed is usually in thousands or ten thousands, far higher than 5 or 500. Consequently, in application of nano-particles filling, the packing efficiency of MM is exactly equal to that of BFD. Thus the irreconcilable conflict between packing speed and packing efficiency is successfully removed by MM, which leads to MM having better packing effect than any existing bin packing algorithm. In practice, there are few cases when the size repetition of objects to be packed is lower than 5. Therefore the MM is not necessarily limited to nano-particles filling, and can also be widely used in other applications besides nano-particles filling. Especially, MM has significant value in application of nano-particles filling such as nano printing and nano tooth filling.

  16. Computational study of packing a collagen-like molecule: quasi-hexagonal vs "Smith" collagen microfibril model.

    Science.gov (United States)

    Lee, J; Scheraga, H A; Rackovsky, S

    1996-01-01

    The lateral packing of a collagen-like molecule, CH3CO-(Gly-L-Pro-L-Pro)4-NHCH3, has been examined by energy minimization with the ECEPP/3 force field. Two current packing models, the Smith collagen microfibril twisted equilateral pentagonal model and the quasi-hexagonal packing model, have been extensively investigated. In treating the Smith microfibril model, energy minimization was carried out on various conformations including those with the symmetry of equivalent packing, i.e., in which the triple helices were arranged equivalently with respect to each other. Both models are based on the experimental observation of the characteristic axial periodicity, D = 67 nm, of light and dark bands, indicating that, if any superstructure exists, it should consist of five triple helices. The quasi-hexagonal packing structure is found to be energetically more favorable than the Smith microfibril model by as much as 31.2 kcal/mol of five triple helices. This is because the quasi-hexagonal packing geometry provides more nonbonded interaction possibilities between triple helices than does the Smith microfibril geometry. Our results are consistent with recent x-ray studies with synthetic collagen-like molecules and rat tail tendon, in which the data were interpreted as being consistent with either a quasi-hexagonal or a square-triangular structure.

  17. Meromorphic Vector Fields and Circle Packings

    DEFF Research Database (Denmark)

    Dias, Kealey

    The objective of the Ph.D. project is to initiate a classification of bifurcations of meromorphic vector fields and to clarify their relation to circle packings. Technological applications are to image analysis and to effective grid generation using discrete conformal mappings. The two branches...... of dynamical systems, continuous and discrete, correspond to the study of differential equations (vector fields) and iteration of mappings respectively. In holomorphic dynamics, the systems studied are restricted to those described by holomorphic (complex analytic) functions or meromorphic (allowing poles...... as singularities) functions. There already exists a well-developed theory for iterative holomorphic dynamical systems, and successful relations found between iteration theory and flows of vector fields have been one of the main motivations for the recent interest in holomorphic vector fields. Restricting...

  18. Hyperstaticity and loops in frictional granular packings

    Science.gov (United States)

    Tordesillas, Antoinette; Lam, Edward; Metzger, Philip T.

    2009-06-01

    The hyperstatic nature of granular packings of perfectly rigid disks is analyzed algebraically and through numerical simulation. The elementary loops of grains emerge as a fundamental element in addressing hyperstaticity. Loops consisting of an odd number of grains behave differently than those with an even number. For odd loops, the latent stresses are exterior and are characterized by the sum of frictional forces around each loop. For even loops, the latent stresses are interior and are characterized by the alternating sum of frictional forces around each loop. The statistics of these two types of loop sums are found to be Gibbsian with a "temperature" that is linear with the friction coefficient μ when μ<1.

  19. New Packing Structure of Concentration Solar Receiver

    International Nuclear Information System (INIS)

    Tsai, Shang-Yu; Lee, Yueh-Mu; Shih, Zun-Hao; Hong, Hwen-Fen; Shin, Hwa-Yuh; Kuo, Cherng-Tsong

    2010-01-01

    This paper presents a solution to the temperature issue in High Concentration Photovoltaic (HCPV) module device by using different thermal conductive material and packing structure. In general, the open-circuited voltage of a device reduces with the increase of temperature and therefore degrades its efficiency. The thermal conductive material we use in this paper, silicon, has a high thermal conductive coefficient (149 W/m·K) and steady semiconductor properties which are suitable for the application of solar receiver in HCPV module. Solar cell was soldered on a metal-plated Si substrate with a thicker SiO 2 film which acts as an insulating layer. Then it was mounted on an Al-based plate to obtain a better heat dissipating result.

  20. Slow creep in soft granular packings.

    Science.gov (United States)

    Srivastava, Ishan; Fisher, Timothy S

    2017-05-14

    Transient creep mechanisms in soft granular packings are studied numerically using a constant pressure and constant stress simulation method. Rapid compression followed by slow dilation is predicted on the basis of a logarithmic creep phenomenon. Characteristic scales of creep strain and time exhibit a power-law dependence on jamming pressure, and they diverge at the jamming point. Microscopic analysis indicates the existence of a correlation between rheology and nonaffine fluctuations. Localized regions of large strain appear during creep and grow in magnitude and size at short times. At long times, the spatial structure of highly correlated local deformation becomes time-invariant. Finally, a microscale connection between local rheology and local fluctuations is demonstrated in the form of a linear scaling between granular fluidity and nonaffine velocity.