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.

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.

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

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.

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.

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.

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.

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.

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).

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.

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.

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.

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

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

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....

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.

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.

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.

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)

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

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.

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.

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

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...

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.

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...

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.

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

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.

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.

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.

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.

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.

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

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.

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...

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

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.

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.

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.

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.

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.

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.

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.

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...

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

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)

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.

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.

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.

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.

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.

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.

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)

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

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.

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.

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.

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

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.

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.

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

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.

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

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.

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.

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.

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.

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...

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.

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.

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.

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

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

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

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).

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.

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

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.

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)

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 ...

First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea

Science.gov (United States)

Masunov, Artëm E.; Tannu, Arman; Dyakov, Alexander A.; Matveeva, Anastasia D.; Freidzon, Alexandra Ya.; Odinokov, Alexey V.; Bagaturyants, Alexander A.

2017-06-01

The crystalline materials with nonlinear optical (NLO) properties are critically important for several technological applications, including nanophotonic and second harmonic generation devices. Urea is often considered to be a standard NLO material, due to the combination of non-centrosymmetric crystal packing and capacity for intramolecular charge transfer. Various approaches to crystal engineering of non-centrosymmetric molecular materials were reported in the literature. Here we propose using global lattice energy minimization to predict the crystal packing from the first principles. We developed a methodology that includes the following: (1) parameter derivation for polarizable force field AMOEBA; (2) local minimizations of crystal structures with these parameters, combined with the evolutionary algorithm for a global minimum search, implemented in program USPEX; (3) filtering out duplicate polymorphs produced; (4) reoptimization and final ranking based on density functional theory (DFT) with many-body dispersion (MBD) correction; and (5) prediction of the second-order susceptibility tensor by finite field approach. This methodology was applied to predict virtual urea polymorphs. After filtering based on packing similarity, only two distinct packing modes were predicted: one experimental and one hypothetical. DFT + MBD ranking established non-centrosymmetric crystal packing as the global minimum, in agreement with the experiment. Finite field approach was used to predict nonlinear susceptibility, and H-bonding was found to account for a 2.5-fold increase in molecular hyperpolarizability to the bulk value.

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.

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…

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.

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

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.

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.

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.

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...

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

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.

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

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.

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.

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.

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.

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.

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

Directory of Open Access Journals (Sweden)

Lee Brooks

2015-09-01

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

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.

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.

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/.

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

Plastic deformation of tubular crystals by dislocation glide.

Science.gov (United States)

Beller, Daniel A; Nelson, David R

2016-09-01

Tubular crystals, two-dimensional lattices wrapped into cylindrical topologies, arise in many contexts, including botany and biofilaments, and in physical systems such as carbon nanotubes. The geometrical principles of botanical phyllotaxis, describing the spiral packings on cylinders commonly found in nature, have found application in all these systems. Several recent studies have examined defects in tubular crystals associated with crystalline packings that must accommodate a fixed tube radius. Here we study the mechanics of tubular crystals with variable tube radius, with dislocations interposed between regions of different phyllotactic packings. Unbinding and separation of dislocation pairs with equal and opposite Burgers vectors allow the growth of one phyllotactic domain at the expense of another. In particular, glide separation of dislocations offers a low-energy mode for plastic deformations of solid tubes in response to external stresses, reconfiguring the lattice step by step. Through theory and simulation, we examine how the tube's radius and helicity affects, and is in turn altered by, the mechanics of dislocation glide. We also discuss how a sufficiently strong bending rigidity can alter or arrest the deformations of tubes with small radii.

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.

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.

Supersonic N-Crowdions in a Two-Dimensional Morse Crystal

Science.gov (United States)

Dmitriev, S. V.; Korznikova, E. A.; Chetverikov, A. P.

2018-03-01

An interstitial atom placed in a close-packed atomic row of a crystal is called crowdion. Such defects are highly mobile; they can move along the row, transferring mass and energy. We generalize the concept of a classical supersonic crowdion to an N-crowdion in which not one but N atoms move simultaneously with a high velocity. Using molecular dynamics simulations for a close-packed two-dimensional Morse crystal, we show that N-crowdions transfer mass much more efficiently, because they are capable of covering large distances while having a lower total energy than that of a classical 1-crowdion.

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.

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.

JCSC_128_2_297-309_SI.doc

Indian Academy of Sciences (India)

Supramolecular architecture of the crystals 3d presented as packing of molecules and hedgehogs of intermolecular interactions. Figure S27. Supramolecular architecture of the crystals 3e presented as packing of molecules and hedgehogs of intermolecular interactions. Table TS1. Crystallographic data, parameters of ...

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.

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.

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.

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.

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.

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....

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.

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.

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.

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)

Crystallization and preliminary X-ray diffraction analysis of West Nile virus

International Nuclear Information System (INIS)

Kaufmann, Bärbel; Plevka, Pavel; Kuhn, Richard J.; Rossmann, Michael G.

2010-01-01

Crystals of infectious West Nile virus were obtained and diffracted at best to about 25 Å resolution. Preliminary analysis of the diffraction pattern suggested tight hexagonal packing of the intact virus. West Nile virus, a human pathogen, is closely related to other medically important flaviviruses of global impact such as dengue virus. The infectious virus was purified from cell culture using polyethylene glycol (PEG) precipitation and density-gradient centrifugation. Thin amorphously shaped crystals of the lipid-enveloped virus were grown in quartz capillaries equilibrated by vapor diffusion. Crystal diffraction extended at best to a resolution of about 25 Å using synchrotron radiation. A preliminary analysis of the diffraction images indicated that the crystals had unit-cell parameters a ≃ b ≃ 480 Å, γ = 120°, suggesting a tight hexagonal packing of one virus particle per unit cell

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.

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.

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...

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

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.

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.

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

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.

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

Tuning crystal polymorphs of a Π-extended tetrathiafulvalene-based cruciform molecule towards high-performance organic field-effect transistors

DEFF Research Database (Denmark)

Feng, Linlin; Dong, Huanli; Li, Qingyuan

2017-01-01

It is a common phenomenon for organic semiconductors to crystallize in two or more polymorphs, leading to various molecular packings and different charge transport properties. Therefore, it is a crucial issue of tuning molecular crystal polymorphs (i.e., adjusting the same molecule with different......)-based cruciform molecule, named as IF-TTF. The charge carrier mobility of the α-phase IF-TTF crystals was more than one order of magnitude higher than that of β-phase crystals, suggesting the importance of reasonably tuning molecular packing in solid state for the improvement of charge transport in organic...... semiconductors...

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 ...

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

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

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.

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.

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.

Treatment of alcaline metals halides for developing crystals

International Nuclear Information System (INIS)

Spurney, R.W.

1974-01-01

A process is described whereby crystals of an alkaline metal halide may be dried and placed in a crucible for development by the Bridgeman-Stockbarger method. Purified alkaline halides from a suspension are dried and formed into dense cakes of transverse section slightly smaller than that of the crucible, where they are packed, melted and grown into crystals according to the Bridgeman-Stockbarger technique. This method applies to the preparation of alkaline halide crystals, particularly sodium iodide for optical elements or scintillation counters [fr

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

Crystal structure of chlorido(dimethyl sulfoxide-κSbis[4-(pyridin-2-ylbenzaldehyde-κ3C2,N]iridium(III acetonitrile monosolvate

Directory of Open Access Journals (Sweden)

Andrew J. Peloquin

2017-09-01

Full Text Available The title compound, [IrCl(C12H8NO2{(CH32SO}]·H3CCN or [IrCl(fppy2(DMSO]·H3CCN [where fppy is 4-(pyridin-2-ylbenzaldehyde and DMSO is dimethyl sulfoxide], is a mononuclear iridium(III complex including two fppy ligands, a sulfur-coordinating DMSO ligand, and one terminal chloride ligand that define a distorted octahedral coordination sphere. The complex crystallizes from 1:1 DMSO–acetonitrile as an acetonitrile solvate. In the crystal, weak C—H...O and C—H...N hydrogen-bonding interactions between adjacent complexes and between the acetonitrile solvent and the complex consolidate the packing.

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

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.

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

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

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.

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.

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.

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

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

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....

Interplay of electrostatics and lipid packing determines the binding of charged polymer coated nanoparticles to model membranes.

Science.gov (United States)

Biswas, Nupur; Bhattacharya, Rupak; Saha, Arindam; Jana, Nikhil R; Basu, Jaydeep K

2015-10-07

Understanding of nanoparticle-membrane interactions is useful for various applications of nanoparticles like drug delivery and imaging. Here we report on the studies of interaction between hydrophilic charged polymer coated semiconductor quantum dot nanoparticles with model lipid membranes. Atomic force microscopy and X-ray reflectivity measurements suggest that cationic nanoparticles bind and penetrate bilayers of zwitterionic lipids. Penetration and binding depend on the extent of lipid packing and result in the disruption of the lipid bilayer accompanied by enhanced lipid diffusion. On the other hand, anionic nanoparticles show minimal membrane binding although, curiously, their interaction leads to reduction in lipid diffusivity. It is suggested that the enhanced binding of cationic QDs at higher lipid packing can be understood in terms of the effective surface potential of the bilayers which is tunable through membrane lipid packing. Our results bring forth the subtle interplay of membrane lipid packing and electrostatics which determine nanoparticle binding and penetration of model membranes with further implications for real cell membranes.

Synthesis, FT–IR characterization and crystal structure of aqua(5,10,15,20-tetraphenylporphyrinato-κ4Nmanganese(III trifluoromethanesulfonate

Directory of Open Access Journals (Sweden)

Wafa Harhouri

2016-05-01

Full Text Available In the title salt, [Mn(C44H28N4(H2O](CF3SO3 or [MnIII(TPP(H2O](CF3SO3 (where TPP is the dianion of 5,10,15,20-tetraphenylporphyrin, the MnIII cation is chelated by the four pyrrole N atoms of the porphyrinate anion and additionally coordinated by an aqua ligand in an apical site, completing the distorted square-pyramidal coordination environment. The average Mn—N(pyrrole bond length is 1.998 (9 Å and the Mn—O(aqua bond length is 2.1057 (15 Å. The central MnIII ion is displaced by 0.1575 (5 Å from the N4C20 mean plane of the porphyrinate anion towards the apical aqua ligand. The porphyrinate macrocycle exhibits a moderate ruffling and strong saddle deformations. In the crystal lattice, the [MnIII(TPP(H2O]+ cation and the trifluoromethanesulfonate counter-ions are arranged in alternating planes packed along [001]. The components are linked together through O—H...O hydrogen bonds and much weaker C—H...O and C—H...F interactions. The crystal packing is further stabilized by weak C—H...π interactions involving the pyrrole and phenyl rings of the porphyrin moieties.

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.

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.

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.

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.

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.

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

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.

Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.

Science.gov (United States)

Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M

2010-08-14

Ab initio prediction of the crystal packing in complexes between two flexible molecules is a particularly challenging computational chemistry problem. In this work we present results of single crystal structure determinations as well as theoretical predictions for three 1 ratio 1 complexes between hydrophobic l- and d-amino acids (pseudoracemates), known from previous crystallographic work to form structures with one of two alternative hydrogen bonding arrangements. These are accurately reproduced in the theoretical predictions together with a series of patterns that have never been observed experimentally. In this bewildering forest of potential polymorphs, hydrogen bonding arrangements and molecular conformations, the theoretical predictions succeeded, for all three complexes, in finding the correct hydrogen bonding pattern. For two of the complexes, the calculations also reproduce the exact space group and side chain orientations in the best ranked predicted structure. This includes one complex for which the observed crystal packing clearly contradicted previous experience based on experimental data for a substantial number of related amino acid complexes. The results highlight the significant recent advances that have been made in computational methods for crystal structure prediction.

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 ...

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

Crystal structure of 1,3-bis[(E-4-methoxybenzylideneamino]propan-2-ol

Directory of Open Access Journals (Sweden)

Augusto Rivera

2016-12-01

Full Text Available The title Schiff base, C19H22N2O3, was synthesized via the condensation reaction of 1,3-diaminopropan-2-ol with 4-methoxybenzaldehyde using water as solvent. The molecule exists in an E,E conformation with respect to the C=N imine bonds and the dihedral angle between the aromatic rings is 37.25 (15°. In the crystal, O—H...N hydrogen bonds link the molecules into infinite C(5 chains propagating along the a-axis direction. The packing of these chains is consolidated by C—H...O interactions and C—H...π short contacts, forming a three-dimensional network.

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

Thermal expansion of crystals of the N2 type

International Nuclear Information System (INIS)

Tolkachev, A.M.; Manzhelii, V.G.; Azarenkov, V.P.; Jezowski, A.; Kosobutskaya, E.A.

1981-01-01

Linear expansion coefficients of low temperature crystals with linear molecules and Pa3 lattice N 2 (2-21 K), CO(2-28 K), CO 2 (2-25 K), N 2 O(2-90 K) were measured. A version of the law of corresponding states to describe the translational component of the thermal expansion of the substances studied and other low temperature crystals with close-packed lattices is proposed. In the thermal properties of crystals consisting of molecules without inversion centre, we have found anomalies interpreted as the evidence of a partial dipole ordering. (orig.)

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...

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

Crystal structure of CdSO4(H2O: a redetermination

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Chatphorn Theppitak

2015-10-01

Full Text Available The crystal structure of the title compound, cadmium sulfate monohydrate or poly[(μ2-aqua(μ4-sulfatocadmium], was redetermined based on modern CMOS (complementary metal oxide silicon data. In comparison with the previous study [Bregeault & Herpin (1970. Bull. Soc. Fr. Mineral. Cristallogr. 93, 37–42], all non-H atoms were refined with anisotropic displacement parameters and the hydrogen-bonding pattern unambiguously established due to location of the hydrogen atoms. In addition, a significant improvement in terms of precision and accuracy was achieved. In the crystal, the Cd2+ cation is coordinated by four O atoms of four sulfate anions and two O atoms of water molecules, forming a distorted octahedral trans-[CdO6] polyhedron. Each sulfate anion bridges four Cd2+ cations and each water molecule bridges two Cd2+ cations, leading to the formation of a three-dimensional framework, with Cd...Cd separations in the range 4.0757 (2–6.4462 (3 Å. O—H...O hydrogen-bonding interactions of medium strength between the coordinating water molecules and sulfate anions consolidate the crystal packing.

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

Crystal structure of 4-{2-[4-(dimethylaminophenyl]diazen-1-yl}-1-methylpyridinium iodide

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Katherine Chulvi

2015-12-01

Full Text Available The molecular geometry of the ionic title compound, C14H17N4+·I− or DAZOP+·I−, is essentially featureless. Regarding the crystal structure, in addition to the obvious cation–anion Coulombic interactions, the packing is mostly directed by non-covalent interactions involving both ring systems, as well as the iodide anion. It consists of cationic molecules aligned along [101] and disposed in an antiparallel fashion while linked into π-bonded dimeric entities by a stacking contact involving symmetry-related phenyl rings, with a centroid–centroid distance of 3.468 (3 Å and a slippage of 0.951 Å. The dimers are, in addition, sustained by a number of C—H...I and I...π (I...centroid = 3.876 Å interactions involving the anion. Finally, interdimeric contacts are of the C—H...I and C—H...π types.

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.

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

Microwave-Assisted Synthesis and Crystal Structure of Oxo(diperoxo(4,4'-di-tert-butyl-2,2'-bipyridine-molybdenum(VI

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Alírio E. Rodrigues

2009-09-01

Full Text Available The oxodiperoxo complex MoO(O22(tbbpy (tbbpy = 4,4'-di-tert-butyl-2,2'- bipyridine was isolated from the reaction of MoO2Cl2(tbbpy in water under microwaveassisted heating at 120 ºC for 4 h. The structure of the oxodiperoxo complex was determined by single crystal X-ray diffraction. The MoVI centre is seven-coordinated with a geometry which strongly resembles a highly distorted bipyramid. Individual MoO(O22(tbbpy complexes are interdigitated along the [010] direction to form a column. The crystal structure is formed by the close packing of the columnar-stacked complexes. Interactions between neighbouring columns are essentially of van der Waals type mediated by the need to effectively fill the available space.

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.

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.

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

[μ2-Bis(diphenylphosphanylhexane]bis[undecacarbonyl-triangulo-triruthenium(3 Ru—Ru] hexane monosolvate: crystal structure and Hirshfeld surface analysis

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Omar bin Shawkataly

2017-11-01

Full Text Available In the title cluster complex hexane solvate, [Ru6(C30H32P2(CO22]·C6H14, two Ru3(CO11 fragments are linked by a Ph2P(CH26PPh2 bridge with the P atoms equatorially disposed with respect to the Ru3 triangle in each case; the hexane solvent molecule is statistically disordered. The Ru...Ru distances span a relatively narrow range, i.e. 2.8378 (4 to 2.8644 (4 Å. The hexyl chain within the bridge has an all-trans conformation. In the molecular packing, C—H...O interactions between cluster molecules, and between cluster and hexane solvent molecules lead to a three-dimensional architecture. In addition, there are a large number of C[triple-bond]O...π(arene interactions in the crystal. The importance of the carbonyl groups in establishing the packing is emphasized by the contribution of 53.4% to the Hirshfeld surface by O...H/H...O contacts.

Crystal structures, DFT calculations, and Hirshfeld surface analyses of two new copper(II) and nickel(II) Schiff base complexes derived from meso-1,2-diphenyl-1,2-ethylenediamine

Science.gov (United States)

Seifikar Ghomi, Leila; Behzad, Mahdi; Tarahhomi, Atekeh; Arab, Ali

2017-12-01

Two new Ni(II) and Cu(II) complexes of a tetradentate Schiff base ligand (1 and 2, respectively), derived from the condensation of meso-1,2-diphenyl-1,2-ethylenediamine with 2-hydroxy-6-methoxy benzaldehyde, were synthesized and characterized by IR, UV-Vis, 1H NMR spectroscopy, and X-Ray crystallography. The central metal ions in both complexes are coordinated via the N2O2 coordination sphere of the ligand with square-planar geometry. DFT results revealed that the Msbnd N and Msbnd O interactions (M = Ni, Cu) are weaker than the typical covalent single bond indicating that ionic and electrostatic interactions are dominated in Msbnd N and Msbnd O bonds. Hirshfeld surface (HS) analyses of the studied structures 1 and 2 have been performed. The study using 3D HSs and 2D fingerprint plots (FPs) highlighted the dominant contacts H⋯H, C⋯H/H⋯C and O⋯H/H⋯O in both structures, and H⋯Cl in 2. The molecular assemblies held by C⋯O/O⋯C (in 1) and C⋯C (in 1 and 2) type dipole-dipole interactions are also found in the crystal packing contributing towards stability. The significant contributions arising from the mentioned interactions in crystal packing are also revealed from the Hirshfeld surface FPs showing a major contribution to total HS area for the H⋯H contacts for both structures.

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)

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...

Modified strip packing heuristics for the rectangular variable-sized bin packing problem

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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.

5-Arylidene derivatives of Meldrum's acid: Synthesis, structural characterization using single crystal and powder crystal X-ray diffraction, and electronic properties

Science.gov (United States)

Dey, Tanusri; Ghosh, Soumen; Ghosh, Somnath; Mukherjee, Alok Kumar

2015-07-01

Four 5-arylidene derivatives of Meldrum's acid, 5-(4-chlorobenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (2), 5-(3-hydroxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (3), 5-(3,4-dimethoxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (4) and 5-(2,4-dimethoxy benzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (5) have been synthesized and their crystal structures have been determined using single crystal X-ray diffractometry for 2, 4 and 5 and X-ray powder diffraction for 3. The nature of intermolecular interactions in 2-5 has been analyzed through Hirshfeld surfaces and 2D fingerprint plots. The DFT optimized molecular geometries in 2-5 agree closely with those obtained from the crystallographic studies. The crystal packing in 2-5 exhibits an interplay of Osbnd H⋯O, Csbnd H⋯O, Csbnd H⋯Cl and Csbnd H⋯π (arene) hydrogen bonds and π⋯π interactions, which assemble molecules into three-dimensional architecture in 2, 3 and 5 and two-dimensional framework in 4. The Hirshfeld surface analyses of 2-5, Meldrum's acid (1) and a few related 5-arylidene derivatives of Meldrum's acid retrieved from the Cambridge Structural Database (CSD) indicate that about 85% of the Hirshfeld surface area (72% in 2 where H⋯Cl contribution is about 13%) in this class of compounds are due to H⋯H, O⋯H and C⋯H contacts. The HOMO-LUMO energy gap (>2.2 eV) in 2-5 indicates a significant degree of internal charge transfer within the molecule.

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.

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

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

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...

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.

Crystal structure, Hirshfeld analysis and molecular docking with the vascular endothelial growth factor receptor-2 of (3Z-5-fluoro-3-(hydroxyiminoindolin-2-one

Directory of Open Access Journals (Sweden)

Bianca Barreto Martins

2017-07-01

Full Text Available The reaction between 5-fluoroisatin and hydroxylamine hydrochloride in acidic ethanol yields the title compound, C8H5FN2O2, whose molecular structure matches the asymmetric unit and is nearly planar with an r.m.s. deviation for the mean plane through all non-H atoms of 0.0363 Å. In the crystal, the molecules are linked by N—H...N, N—H...O and O—H...O hydrogen-bonding interactions into a two-dimensional network along the (100 plane, forming rings with R22(8 and R12(5 graph-set motifs. The crystal packing also features weak π–π interactions along the [100] direction [centroid-to-centroid distance 3.9860 (5 Å]. Additionally, the Hirshfeld surface analysis indicates that the major contributions for the crystal structure are the O...H (28.50% and H...F (16.40% interactions. An in silico evaluation of the title compound with the vascular endothelial growth factor receptor-2 (VEGFR-2 was carried out. The title compound and the selected biological target VEGFR-2 show the N—H...O(GLU94, (CYS96N—H...O(isatine and (PHE95N—H...O(isatine intermolecular interactions, which suggests a solid theoretical structure–activity relationship.

Effects of tellurium concentration on the structure of melt-grown ZnSe crystals

International Nuclear Information System (INIS)

Atroshchenko, Lyubov V.; Galkin, Sergey N.; Rybalka, Irina A.; Voronkin, Evgeniy F.; Lalayants, Alexandr I.; Ryzhikov, Vladimir D.; Fedorov, Alexandr G.

2005-01-01

It has been shown that isovalent doping by tellurium positively affects the structural perfection of ZnSe crystals related to the completeness of the wurtzite-sphalerite phase transition. The optimum concentration range of tellurium in ZnSe crystals is 0.3-0.6 mass %. X-ray diffraction studies have shown that in ZnSe 1-x Te x crystals at tellurium concentrations below 0.3 mass % twinning and packing defects occur, while tellurium concentrations above 0.6 mass % lead to formation of tetragonal crystal lattice

Crystal structures of three 4-substituted-2,2′-bipyridines synthesized by Sonogashira and Suzuki–Miyaura cross-coupling reactions

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Thuy Luong Thi Thu

2017-04-01

Full Text Available Facile synthetic routes for three 4-substituted 2,2′-bipyridine derivatives, 4-[2-(4-methylphenylethynyl]-2,2′-bipyridine, C19H14N2, (I, 4-[2-(pyridin-3-ylethynyl]-2,2′-bipyridine, C17H11N3, (II, and 4-(indol-4-yl-2,2′-bipyridine, C18H13N3, (III, via Sonogashira and Suzuki–Miyaura cross-coupling reactions, respectively, are described. As indicated by X-ray analysis, the 2,2′-bipyridine core, the ethylene linkage and the substituents of (I and (II are almost planar [dihedral angles between the two ring systems: 8.98 (5 and 9.90 (6° for the two molecules of (I in the asymmetric unit and 2.66 (14° for (II], allowing π-conjugation. On the contrary, in (III, the indole substituent ring is rotated significantly out of the bipyridine plane [dihedral angle = 55.82 (3°], due to steric hindrance. The crystal packings of (I and (II are dominated by π–π interactions, resulting in layers of molecules parallel to (30-2 in (I and columns of molecules along the a axis in (II. The packing of (III exhibits zigzag chains of molecules along the c axis interacting through N—H...N hydrogen bonds and π–π interactions. The contributions of unknown disordered solvent molecules to the diffraction intensities in (II were removed with the SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] algorithm of PLATON. The given chemical formula and other crystal data do not take into account these solvent molecules.

Crystal structure of catena-poly[1,3-dibenzylbenzimidazolium [[chloridomercurate(II]-di-μ-chlorido

Directory of Open Access Journals (Sweden)

Mehdi Bouchouit

2015-12-01

Full Text Available The asymmetric unit of the polymeric title compound, {(C21H19N2[HgCl3]}n, comprises one-half of the cationic molecule, the other half being generated by application of twofold rotation symmetry, one Hg and two Cl atoms. The HgII atom, lying on a twofold rotation axis, exhibits a distorted triangular coordination environment and is surrounded by three Cl atoms with Hg—Cl distances in the range 2.359 (2–2.4754 (13 Å. Two additional longer distances [Hg...Cl = 3.104 (14 Å] lead to the formation of polymeric [HgCl1/1Cl4/2]− chains extending along [001]. The crystal packing can be described by cationic layers alternating parallel to (-110 with the anionic chains located between the layers. The packing is consolidated by π–π stacking interactions between the benzene rings of the central benzimidazole entities, with centroid-to-centroid distances of 3.643 (3 Å.

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)

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.

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.

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)

Syntheses and crystal structure determination by X-ray powder diffraction of new compounds of Benzovesamicol

International Nuclear Information System (INIS)

Rukiah, M.; Assaad, Th.

2012-06-01

The compound 2,2,2-Trifluoro-N-(1a,2,7,7 a-tetra-hydronaphtho[2,3-b]oxiren-3-yl)- acetamide, C 1 2H 1 0F 3 NO 2 , an important precursor in the preparation of benzovesamicol analogues for the diagnosis of Alzheimers disease, was prepared by the epoxidation of 5,8-dihydronaphthalene-1-amine using 3-chloroperoxybenzoic acid. The structure was determined by X-ray powder diffraction, multinuclear NMR spectroscopy and FT-IR spectroscopy. A pair of molecules form intermolecular N- H...O hydrogen bonds, involving the amino and oxirene groups, to produce a dimer.The two racemic compounds (2RS,3RS)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4 tetrahydronaphthalene-2-ol, C 2 0H 2 5N 3 O, (I) and (2RS,3RS)-5-amino-3-[4-(3- methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2-ol, C 2 1H 2 7N 3 O 2 , (II) important benzovesamicol analogues for the diagnosis of Alzheimer's disease, have been synthesized and characterized by FT-IR, and 1 H and 13 C NMR spectroscopic analyses. The crystal structures were analyses using powder diffraction as no suitable single crystal were obtained. The two compounds are racemic mixtures of enantiomers which crystallize in the monoclinic system in a centrosymmetric space group (P21/c). Crystallography, in particular powder X-ray diffraction, was pivotal in revealing that the enantio-resolution did not succeed. In two compounds, the piperazine ring has a chair conformation, while the cyclohexene ring assumes a half-chair conformation. In (I) the crystal packing is mediated by weak contacts, principally by complementary intermolecular N--H...O hydrogen bonds that connect successive molecules into a chain. Further stabilization is provided by weak C--H...N contacts and by a weak intermolecular C--H...π interaction. While in (II), the crystal packing is dominated by intermolecular O--H...N hydrogen bonding which links molecules along the c direction. (authors)

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.

Determination of structure and properties of molecular crystals from first principles.

Science.gov (United States)

Szalewicz, Krzysztof

2014-11-18

CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be

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.

Mitogen-activated protein kinases interacting kinases are autoinhibited by a reprogrammed activation segment.

Science.gov (United States)

Jauch, Ralf; Cho, Min-Kyu; Jäkel, Stefan; Netter, Catharina; Schreiter, Kay; Aicher, Babette; Zweckstetter, Markus; Jäckle, Herbert; Wahl, Markus C

2006-09-06

Autoinhibition is a recurring mode of protein kinase regulation and can be based on diverse molecular mechanisms. Here, we show by crystal structure analysis, nuclear magnetic resonance (NMR)-based nucleotide affinity studies and rational mutagenesis that nonphosphorylated mitogen-activated protein (MAP) kinases interacting kinase (Mnk) 1 is autoinhibited by conversion of the activation segment into an autoinhibitory module. In a Mnk1 crystal structure, the activation segment is repositioned via a Mnk-specific sequence insertion at the N-terminal lobe with the following consequences: (i) the peptide substrate binding site is deconstructed, (ii) the interlobal cleft is narrowed, (iii) an essential Lys-Glu pair is disrupted and (iv) the magnesium-binding loop is locked into an ATP-competitive conformation. Consistently, deletion of the Mnk-specific insertion or removal of a conserved phenylalanine side chain, which induces a blockade of the ATP pocket, increase the ATP affinity of Mnk1. Structural rearrangements required for the activation of Mnks are apparent from the cocrystal structure of a Mnk2 D228G -staurosporine complex and can be modeled on the basis of crystal packing interactions. Our data suggest a novel regulatory mechanism specific for the Mnk subfamily.

Shear and Rapeseed Oil Addition Affect the Crystal Polymorphic Behavior of Milk Fat

DEFF Research Database (Denmark)

Kaufmann, Niels; Kirkensgaard, Jacob Judas Kain; Andersen, Ulf

2013-01-01

The effect of shear on the crystallization kinetics of anhydrous milk fat (AMF) and blends with 20 and 30 % w/w added rapeseed oil (RO) was studied. Pulse 1H NMR was used to follow the a to b0 polymorphic transition. The NMR method was confirmed and supported by SAXS/WAXS experiments. Samples were...... faster in the presence of RO allowing more room for the conformational changes to occur. Final SFC decreased with increasing RO content. Shear applied in 20 and 30 % blends caused the destruction of b0-related 3L structure leaving only 2L packing. In AMF and statically crystallized samples, both 3L and 2......L packing existed. Shear did not affect the amount of b crystals formed. The study shows that both shear and RO affect the polymorphic behavior of milk fat, and that 1H NMR is able to detect polymorphic transition in blends with up to 30 % w/w RO....

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.

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.

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

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

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.

Synthesis, antityrosinase activity of curcumin analogues, and crystal structure of (1E,4E)-1,5-bis(4-ethoxyphenyl)penta-1,4-dien-3-one

Energy Technology Data Exchange (ETDEWEB)

Chantrapromma, S., E-mail: suchada.c@psu.ac.th; Ruanwas, P. [Prince of Songkla University, Department of Chemistry, Faculty of Science (Thailand); Boonnak, N. [Thaksin University, Department of Basic Science and Mathematics, Faculty of Science (Thailand); Chantrapromma, K. [Hatyai University, Faculty of Science and Technology (Thailand); Fun, H.-K. [Universiti Sains Malaysia, X-ray Crystallography Unit, School of Physics (Malaysia)

2016-12-15

Five derivatives of curcumin analogue (R = OCH{sub 2}CH{sub 3} (1), R = N(CH{sub 3}){sub 2} (2), R = 2,4,5-OCH{sub 3} (3), R = 2,4,6-OCH{sub 3} (4), and R = 3,4,5-OCH{sub 3} (5)) were synthesized and characterized by {sup 1}H NMR, FT-IR and UV–Vis spectroscopy. The synthesized derivatives were screened for antityrosinase activity, and found that 4 and 5 possess such activity. The crystal structure of 1 was determined by single crystal X-ray diffraction: monoclinic, sp. gr. P2{sub 1}/c, a = 17.5728(15) Å, b = 5.9121(5) Å, c = 19.8269(13) Å, β = 121.155(5)°, Z = 4. The molecule 1 is twisted with the dihedral angle between two phenyl rings being 15.68(10)°. In the crystal packing, the molecules 1 are linked into chains by C−H···π interactions and further stacked by π···π interactions with the centroid–centroid distance of 3.9311(13) Å.

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...

Crystal structures of 4-meth-oxy-N-(4-methyl-phenyl)benzene-sulfonamide and N-(4-fluoro-phenyl)-4-meth-oxy-benzene-sulfonamide.

Science.gov (United States)

Rodrigues, Vinola Z; Preema, C P; Naveen, S; Lokanath, N K; Suchetan, P A

2015-11-01

Crystal structures of two N-(ar-yl)aryl-sulfonamides, namely, 4-meth-oxy-N-(4-methyl-phen-yl)benzene-sulfonamide, C14H15NO3S, (I), and N-(4-fluoro-phen-yl)-4-meth-oxy-benzene-sulfonamide, C13H12FNO3S, (II), were determined and analyzed. In (I), the benzene-sulfonamide 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 inter-molecular C-H⋯πar-yl inter-actions 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 inter-molecular inter-actions consolidate the crystal packing of (II) into a three-dimensional supra-molecular architecture.

William Barlow and the Determination of Atomic Arrangement in Crystals.

Science.gov (United States)

Mauskopf, Seymour H

2015-04-01

William Barlow (1845-1934) was an important if unconventional scientist, known for having developed the 'closest-packing' atomic models of crystal structure. He resumed an early nineteenth-century tradition of utilizing crystallographical and chemical data to determine atomic arrangements in crystals. This essay recounts Barlow's career and scientific activity in three parts: (a) His place in the tradition of determining atomic arrangement in context of this earlier tradition and of contemporaneous developments of crystallography and chemistry, (b) his unconventional career, and (c) the 'success' of his program to determine atomic arrangements in crystals and its influence on the work of William Lawrence Bragg.

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

An on-line estimation of battery pack parameters and state-of-charge using dual filters based on pack model

International Nuclear Information System (INIS)

Zhang, Xu; Wang, Yujie; Yang, Duo; Chen, Zonghai

2016-01-01

Accurate estimation of battery pack state-of-charge plays a very important role for electric vehicles, which directly reflects the behavior of battery pack usage. However, the inconsistency of battery makes the estimation of battery pack state-of-charge different from single cell. In this paper, to estimate the battery pack state-of-charge on-line, the definition of battery pack is proposed, and the relationship between the total available capacity of battery pack and single cell is put forward to analyze the energy efficiency influenced by battery inconsistency, then a lumped parameter battery model is built up to describe the dynamic behavior of battery pack. Furthermore, the extend Kalman filter-unscented Kalman filter algorithm is developed to identify the parameters of battery pack and forecast state-of-charge concurrently. The extend Kalman filter is applied to update the battery pack parameters by real-time measured data, while the unscented Kalman filter is employed to estimate the battery pack state-of-charge. Finally, the proposed approach is verified by experiments operated on the lithium-ion battery under constant current condition and the dynamic stress test profiles. Experimental results indicate that the proposed method can estimate the battery pack state-of-charge with high accuracy. - Highlights: • A novel space state equation is built to describe the pack dynamic behavior. • The dual filters method is used to estimate the pack state-of-charge. • Battery inconsistency is considered to analyze the pack usage efficiency. • The accuracy of the proposed method is verified under different conditions.

Crystal structures of seven molecular salts derived from benzylamine and organic acidic components

Science.gov (United States)

Wen, Xianhong; Jin, Xiunan; Lv, Chengcai; Jin, Shouwen; Zheng, Xiuqing; Liu, Bin; Wang, Daqi; Guo, Ming; Xu, Weiqiang

2017-07-01

Cocrystallization of the commonly available organic amine, benzylamine, with a series of organic acids gave a total of seven molecular salts with the compositions: (benzylamine): (p-toluenesulfonic acid) (1) [(HL)+ · (tsa-)], (benzylamine): (o-nitrobenzoic acid) (2) [(HL+) · (onba)-], (benzylamine): (3,4-methylenedioxybenzoic acid) (3) [(HL+) · (mdba-)], (benzylamine): (mandelic acid) (4) [(HL+) · (mda-)], (benzylamine): (5-bromosalicylic acid)2(5) [(HL+) · (bsac-) · (Hbsac)], (benzylamine): (m-phthalic acid) (6) [(HL+) · (Hmpta-)], and (benzylamine)2: (trimesic acid) (7) [(HL+)2 · (Htma2-)]. The seven salts have been characterised by X-ray diffraction technique, IR, and elemental analysis, and the melting points of all the salts were also reported. And their structural and supramolecular aspects are fully analyzed. The result reveals that among the seven investigated crystals the NH2 groups in the benzylamine moieties are protonated when the organic acids are deprotonated, and the crystal packing is interpreted in terms of the strong charge-assisted Nsbnd H⋯O hydrogen bond formation between the ammonium and the deprotonated acidic groups. Except the Nsbnd H⋯O hydrogen bond, the Osbnd H⋯O hydrogen bonds (charge assisted or neutral) were also found at the salts 4-7. Further analysis of the crystal packing of the salts indicated that a different family of additional CHsbnd O/CH2sbnd O, CHsbnd π/CH2sbnd π, Osbnd O, and Osbnd Cπ associations contribute to the stabilization and expansion of the total high-dimensional (2D-3D) framework structures. For the coexistence of the various weak nonbonding interactions these structures adopted homo or hetero supramolecular synthons or both. Some classical supramolecular synthons, such as R42(8), R43(10) and R44(12), usually observed in organic solids of organic acids with amine, were again shown to be involved in constructing most of these hydrogen bonding networks.

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

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)

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

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)

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...

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

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

Crystallization of mutants of Turnip yellow mosaic virus protease/ubiquitin hydrolase designed to prevent protease self-recognition.

Science.gov (United States)

Ayach, Maya; Bressanelli, Stéphane

2015-04-01

Processing of the polyprotein of Turnip yellow mosaic virus is mediated by the protease PRO. PRO cleaves at two places, one of which is at the C-terminus of the PRO domain of another polyprotein molecule. In addition to this processing activity, PRO possesses an ubiquitin hydrolase (DUB) activity. The crystal structure of PRO has previously been reported in its polyprotein-processing mode with the C-terminus of one PRO inserted into the catalytic site of the next PRO, generating PRO polymers in the crystal packing of the trigonal space group. Here, two mutants designed to disrupt specific PRO-PRO interactions were generated, produced and purified. Crystalline plates were obtained by seeding and cross-seeding from initial `sea urchin'-like microcrystals of one mutant. The plates diffracted to beyond 2 Å resolution at a synchrotron source and complete data sets were collected for the two mutants. Data processing and analysis indicated that both mutant crystals belonged to the same monoclinic space group, with two molecules of PRO in the asymmetric unit.

Machine learning for the structure-energy-property landscapes of molecular crystals.

Science.gov (United States)

Musil, Félix; De, Sandip; Yang, Jack; Campbell, Joshua E; Day, Graeme M; Ceriotti, Michele

2018-02-07

Molecular crystals play an important role in several fields of science and technology. They frequently crystallize in different polymorphs with substantially different physical properties. To help guide the synthesis of candidate materials, atomic-scale modelling can be used to enumerate the stable polymorphs and to predict their properties, as well as to propose heuristic rules to rationalize the correlations between crystal structure and materials properties. Here we show how a recently-developed machine-learning (ML) framework can be used to achieve inexpensive and accurate predictions of the stability and properties of polymorphs, and a data-driven classification that is less biased and more flexible than typical heuristic rules. We discuss, as examples, the lattice energy and property landscapes of pentacene and two azapentacene isomers that are of interest as organic semiconductor materials. We show that we can estimate force field or DFT lattice energies with sub-kJ mol -1 accuracy, using only a few hundred reference configurations, and reduce by a factor of ten the computational effort needed to predict charge mobility in the crystal structures. The automatic structural classification of the polymorphs reveals a more detailed picture of molecular packing than that provided by conventional heuristics, and helps disentangle the role of hydrogen bonded and π-stacking interactions in determining molecular self-assembly. This observation demonstrates that ML is not just a black-box scheme to interpolate between reference calculations, but can also be used as a tool to gain intuitive insights into structure-property relations in molecular crystal engineering.

Crystal structure of ethyl (2Z-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-ylamino]prop-2-enoate

Directory of Open Access Journals (Sweden)

Joel T. Mague

2014-11-01

Full Text Available The title compound, C16H16N4O2, crystallizes with two molecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2:0.201 (2 ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two molecules, as indicated by the syn N—N—Car—Car (ar = aromatic torsion angles of 39.7 (2 and −36.9 (2°. Each molecule features an intramolecular N—H...O hydrogen bond, which closes an S(6 ring. In the crystal, C—H...O and C—H...N interactions direct the packing into a layered structure parallel to (110.

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)

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.

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.

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

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

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

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.

Quantum Dot/Liquid Crystal Nanocomposites in Photonic Devices

Directory of Open Access Journals (Sweden)

Andrea L. Rodarte

2015-07-01

Full Text Available Quantum dot/liquid crystal nano-composites are promising new materials for a variety of applications in energy harvesting, displays and photonics including the liquid crystal laser. To realize many applications, however, we need to control and stabilize nano-particle dispersion in different liquid crystal host phases and understand how the particles behave in an anisotropic fluid. An ideal system will allow for the controlled assembly of either well-defined nano-particle clusters or a uniform particle distribution. In this paper, we investigate mesogen-functionalized quantum dots for dispersion in cholesteric liquid crystal. These nanoparticles are known to assemble into dense stable packings in the nematic phase, and such structures, when localized in the liquid crystal defects, can potentially enhance the coupling between particles and a cholesteric cavity. Controlling the dispersion and assembly of quantum dots using mesogenic surface ligands, we demonstrate how resonant fluid photonic cavities can result from the co-assembly of luminescent nanoparticles in the presence of cholesteric liquid crystalline ordering.

Ion beam focusing by the atomic chains of a crystal lattice

International Nuclear Information System (INIS)

Shulga, V.I.

1975-01-01

A study is made of the focusing of a parallel ion beam by a pair of close packed atomic chains of a crystal. The focal length of this system has been calculated to the approximation of continuous potential of chain in the general form and also for a number of specific potentials of ion-atom interactions. Ar ion beam focusing by a Cu chain pair is discusssed in detail. For this case, the focal length has been calculated as a function of ion energy using the method of computer simulation of ion trajectories in the chain field. The calculations were made on the basis of the Born-Mayer potential with various constants. A pronounced dependence of focal length on the constant in this potential has been found. (author)

Dipolar local field in homogeneously magnetized quasi-two-dimensional crystals

International Nuclear Information System (INIS)

Leon, H; Estevez-Rams, E

2009-01-01

A formalism to calculate the dipolar local field in homogeneously magnetized quasi-two-dimensional (Q2D) crystals is comprehensively presented. Two fundamental tests for this formalism are accomplished: the transition from the Q2D quantities to the corresponding 3D ones; and the recovering of the macroscopic quantities of the 3D continuum theory. The additive separation between lattice and shape contributions to the local field allows an unambiguous interpretation of the respective effects. Calculated demagnetization tensors for square and circular lateral geometries of dipole layers show that for a single crystal layer an extremely thin film, but still with a finite thickness, is a better physical representation than a strictly 2D plane. Distinct close-packed structures are simulated and calculations of the local field at the nodes of the stacked 2D lattices allow one to establish the number of significantly coupled dipole layers, depending on the ratio between the interlayer distance and the 2D lattice constant. The conclusions drawn are of interest for the study of the dipolar interaction in magnetic ultrathin films and other nanostructured materials, where magnetic nanoparticles are embedded in non-magnetic matrices.

Unusual Crystallization Behavior Close to the Glass Transition

Science.gov (United States)

Desgranges, Caroline; Delhommelle, Jerome

2018-03-01

Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this transition. While decreasing the temperature of crystallization usually results in a lower free energy barrier, we find an unexpected reversal of behavior for glass-forming alloys as the temperature of crystallization approaches the glass transition. For this purpose, we simulate the crystallization process in two glass-forming Copper alloys, Ag6 Cu4 , which has a positive heat of mixing, and CuZr, characterized by a large negative heat of mixing. Our results allow us to identify this unusual behavior as directly correlated with a nonmonotonic temperature dependence for the formation energy of connected icosahedral structures, which are incompatible with crystalline order and impede the development of the crystal nucleus, leading to an unexpectedly larger free energy barrier at low temperature. This, in turn, promotes the formation of a predominantly closed-packed critical nucleus, with fewer defects, thereby suggesting a new way to control the structure of the crystal nucleus, which is of key importance in catalysis.

A comparative study of two polymorphs of L-aspartic acid hydrochloride.

Science.gov (United States)

Benali-Cherif, Rim; Takouachet, Radhwane; Bendeif, El-Eulmi; Benali-Cherif, Nourredine

2014-07-01

Two polymorphs of L-aspartic acid hydrochloride, C4H8NO4(+)·Cl(-), were obtained from the same aqueous solution. Their crystal structures have been determined from single-crystal data collected at 100 K. The crystal structures revealed three- and two-dimensional hydrogen-bonding networks for the triclinic and orthorhombic polymorphs, respectively. The cations and anions are connected to one another via N-H···Cl and O-H···Cl interactions and form alternating cation-anion layer-like structures. The two polymorphs share common structural features; however, the conformations of the L-aspartate cations and the crystal packings are different. Furthermore, the molecular packing of the orthorhombic polymorph contains more interesting interactions which seems to be a favourable factor for more efficient charge transfer within the crystal.

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.

Effect of structural packing on the luminescence properties in tungsten bronze compounds M{sub 2}KNb{sub 5}O{sub 15} (M=Ca, Sr, Ba)

Energy Technology Data Exchange (ETDEWEB)

Yin Xin; Shi Liu [State Key Laboratory of High Performance Ceramics and Superfine Microstructures and CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Wei Ang, E-mail: iamawei@njupt.edu.cn [Key Laboratory for Organic Electronics and Information Displays, 9 Wenyuan Road, Nanjing 210046 (China); Wan Dongyun; Wang Yaoming [State Key Laboratory of High Performance Ceramics and Superfine Microstructures and CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Huang Fuqiang, E-mail: huangfq@mail.sic.ac.cn [State Key Laboratory of High Performance Ceramics and Superfine Microstructures and CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China)

2012-08-15

Tungsten bronze compounds M{sub 2}KNb{sub 5}O{sub 15} (M=Ca, Sr, Ba) were successfully synthesized, and the luminescence properties were investigated. Among the three compounds, Ca{sub 2}KNb{sub 5}O{sub 15} showed an obviously broad band of host luminescence at 460 nm with exciting at 269 nm. By doping Eu{sup 3+} into the M sites, Ca{sub 2}KNb{sub 5}O{sub 15}:Eu{sup 3+} displayed strong red emission from Eu{sup 3+} ions characteristic transitions, nearly four times higher than Sr{sub 2}KNb{sub 5}O{sub 15}:Eu{sup 3+} and seven times higher than Ba{sub 2}KNb{sub 5}O{sub 15}:Eu{sup 3+}. Crystal packing factor (PF) was introduced to account for this luminescence difference, lower PF being correlated to higher luminescence intensity for perovskite-related structure. Both the as-prepared compounds and the literature examples were proved to fit this correlation. This can be explained through the influence of the structural packing on the environment distortion and crystal field splitting of the doping site. - Graphical abstract: Tungsten bronze compounds M{sub 2}KNb{sub 5}O{sub 15} (M=Ca, Sr, Ba) show the dependence of luminescence properties on structural packing, among which Ca{sub 2}KNb{sub 5}O{sub 15} has the superior luminescence. Highlights: Black-Right-Pointing-Pointer Tungsten bronze compounds were synthesized by solid state reaction. Black-Right-Pointing-Pointer Ca{sub 2}KNb{sub 5}O{sub 15} displayed remarkably blue host luminescence. Black-Right-Pointing-Pointer Ca{sub 2}KNb{sub 5}O{sub 15}:Eu{sup 3+} showed more intense red emission than M{sub 2}KNb{sub 5}O{sub 15}:Eu{sup 3+} (M=Sr, Ba). Black-Right-Pointing-Pointer The relationship between crystal packing factor and luminescence was obtained.

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)

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

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.

Electrostatically Driven Assembly of Charged Amphiphiles Forming Crystallized Membranes, Vesicles and Nanofiber Arrays

Science.gov (United States)

Leung, Cheuk Yui Curtis

Charged amphiphilic molecules can self-assemble into a large variety of objects including membranes, vesicles and fibers. These micro to nano-scale structures have been drawing increasing attention due to their broad applications, especially in biotechnology and biomedicine. In this dissertation, three self-assembled systems were investigated: +3/-1 self-assembled catanionic membranes, +2/-1 self-assembled catanionic membranes and +1 self-assembled nanofibers. Transmission electron microscopy (TEM) combined with synchrotron small and wide angle x-ray scattering (SAXS and WAXS) were used to characterize the coassembled structures from the mesoscopic to nanometer scale. We designed a system of +3 and -1 ionic amphiphiles that coassemble into crystalline ionic bilayer vesicles with large variety of geometries that resemble polyhedral cellular crystalline shells and archaea wall envelopes. The degree of ionization of the amphiphiles and their intermolecular electrostatic interactions can be controlled by varying pH. The molecular packing of these membranes showed a hexagonal to rectangular-C to hexagonal phase transition with increasing pH, resulting in significant changes to the membrane morphology. A similar mixture of +2 and -1 ionic amphiphiles was also investigated. In addition to varying pH, which controls the headgroup attractions, we also adjust the tail length of the amphiphiles to control the van der Waals interactions between the tails. A 2D phase diagram was developed to show how pH and tail length can be used to control the intermolecular packing within the membranes. Another system of self-assembled nanofiber network formed by positively charged amphiphiles was also studied. These highly charged fibers repel each other and are packed in hexagonal lattice with lattice constant at least eight times of the fiber diameter. The d-spacing and the crystal structure can be controlled by varying the solution concentration and temperature.

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.

Crystal structure of [(2R,3R,4S)-3,4-bis(acet-yloxy)-5-iodo-3,4-di-hydro-2H-pyran-2-yl]methyl acetate.

Science.gov (United States)

Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A; Shamim, Anwar; Tiekink, Edward R T

2015-01-01

In the title compound, C12H15IO7, the 3,4-di-hydro-2H-pyran ring is in a distorted half-boat conformation with the atom bearing the acet-yloxy group adjacent to the C atom bearing the methyl-acetate group lying 0.633 (6) Å above the plane of the remaining ring atoms (r.m.s. deviation = 0.0907 Å). In the crystal, mol-ecules are linked into a supra-molecular chain along the a axis through two C-H⋯O inter-actions to the same acceptor carbonyl O atom; these chains pack with no specific inter-molecular inter-actions between them.

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)

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.

Supramolecular features of 2-(chlorophenyl)-3-[(chlorobenzylidene)-amino]-2,3-dihydroquinazolin-4(1H)-ones: A combined experimental and computational study

Science.gov (United States)

Mandal, Arkalekha; Patel, Bhisma K.

2018-03-01

The molecular structures of two isomeric 2-(chlorophenyl)-3-[(chlorobenzylidene)-amino] substituted 2,3-dihydroquinazolin-4(1H)-ones have been determined via single crystal XRD. Both isomers contain chloro substitutions on each of the phenyl rings and as a result a broad spectrum of halogen mediated weak interactions are viable in their crystal structures. The crystal packing of these compounds is stabilized by strong N-H⋯O hydrogen bond and various weak, non-classical hydrogen bonds acting synergistically. Both the molecules contain a chiral center and the weak interactions observed in them are either chiral self-discriminatory or chiral self-recognizing in nature. The weak interactions and spectral features of the compounds have been studied through experimental as well as computational methods including DFT, MEP, NBO and Hiresfeld surface analyses. In addition, the effect of different weak interactions to dictate either chiral self-recognition or self-discrimination in crystal packing has been elucidated.

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

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

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.

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.

Orbital hybridization, crystal structure and anomalous resistivity of ultrathin CrZrx alloy films on polymeric substrates

International Nuclear Information System (INIS)

Evans, Drew; Zuber, Kamil; Merkens, Kerstin; Murphy, Peter

2012-01-01

The orbital hybridization and crystal structure are experimentally explored for ultrathin chrome zirconium (CrZr x ) alloy films co-sputtered on precoated polymeric substrates. We determine the level of orbital hybridization and crystal structure using X-ray photoelectron spectroscopy and electron diffraction. Body-centred cubic and Ω-hexagonally close-packed phases are observed to coexist in the sputtered Cr-based films. Experiments reveal the orbital hybridization and crystal structure combine to produce anomalous resistivity for these ultrathin films.

2-nitrobenzohydrazide as a potent urease inhibitor: synthesis, characterization and single crystal x-ray diffraction analysis

International Nuclear Information System (INIS)

Abbas, N.; Khan, I.; Hameed, S.; Batool, S.

2018-01-01

2-Nitrobenzohydrazide was efficiently synthesized in two steps by the esterification of 2-nitrobenzoic acid followed by the treatment with hydrazine hydrate in methanol. The structure of 2-nitrobenzohydrazide was established by modern spectro-analytical techniques including FTIR, 1H and 13C-NMR spectroscopy and unequivocally confirmed by single crystal X-ray diffraction data. 2-Nitrobenzohydrazide crystallized in orthorhombic space group P 21 21 21 with unit cell dimensions a = 4.9764(4) Å, b = 12.5280 (3) Å, c = 12.8512(1) Å, α = β = γ = 90°. A combination of N‒H…N and N‒H…O hydrogen bonds stabilized the crystal packing of 3. The synthesized compound 3 was assessed as urease inhibitor against Jack bean urease and the results revealed good inhibitory potency with an IC50 value of 4.25 ± 0.08 µM. This inhibition strength was 5-fold higher compared to the reference inhibitor thiourea (IC50 = 21.00 ± 0.11 µM). The molecular docking studies of the synthesized inhibitor 3 inside the active pocket of urease revealed several important binding interactions. (author)

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.

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.

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...

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

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...

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

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.

Influence of molecular packing and phospholipid type on rates of cholesterol exchange

International Nuclear Information System (INIS)

Lund-Katz, S.; Laboda, H.M.; McLean, L.R.; Phillips, M.C.

1988-01-01

The rates of [ 14 C]cholesterol transfer from small unilamellar vesicles containing cholesterol dissolved in bilayers of different phospholipids have been determined to examine the influence of phospholipid-cholesterol interactions on the rate of cholesterol desorption from the lipid-water interface. At 37 0 C, for vesicles containing 10 mol % cholesterol, the half-times for exchange are about 1, 13, and 80 h, respectively, for unsaturated PC, saturated PC, and SM. In order to probe how differences in molecular packing in the bilayers cause the rate constants for cholesterol desorption to be in the order unsaturated PC > saturated PC > SM, nuclear magnetic resonance (NMR) and monolayer methods were used to evaluate the cholesterol physical state and interactions with phospholipid. The NMR relaxation parameters for [4- 13 C] cholesterol reveal no differences in molecular dynamics in the above bilayers. The greater van der Waals interaction in the SM monolayer (or bilayer) compared to PC gives rise to a larger condensation by cholesterol. This is a direct demonstration of the greater interaction of cholesterol with SM compared to PC. An estimate of the van der Waals interactions between cholesterol and these phospholipids has been used to derive a relationship between the ratio of the rate constants for cholesterol desorption and the relative molecular areas (lateral packing density) in two bilayers. This analysis suggests that differences in cholesterol-phospholipid van der Waals interaction energy are an important cause of varying rates of cholesterol exchange from different host phospholipid bilayers

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.

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)

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

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

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

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)

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...

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

Crystal Structure of Na3MoCl6

Directory of Open Access Journals (Sweden)

Martin Beran

2011-07-01

Full Text Available The ternary chloride Na3MoCl6 is obtained as red crystals from a disproportionation reaction of molybdenum dichloride, {Mo6}Cl12, in an acidic NaCl/AlCl3 melt at 350 °C. The crystal structure (trigonal, P-31c, a = 687.1(1, c = 1225.3(2 pm, Z = 2, V = 501,0(1 106 pm3 is that of Na3CrCl6: within a hexagonal closest-packing of chloride ions two thirds of the octahedral voids are filled between the AB double layers with Na+/Mo3+, and between the BA layers with Na+.

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.

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...

Group composition effects on aggressive interpack interactions of gray wolves in Yellowstone National Park

Science.gov (United States)

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

2015-01-01

Knowledge of characteristics that promote group success during intraspecific encounters is key to understanding the adaptive advantages of sociality for many group-living species. In addition, some individuals in a group may be more likely than others to influence intergroup conflicts, a relatively neglected idea in research on social animals. Here we use observations of aggressive interactions between wolf (Canis lupus) packs over an extended period and use pack characteristics to determine which groups had an advantage over their opponents. During 16 years of observation in Yellowstone National Park from 1995 to 2010, we documented 121 interpack aggressive interactions. We recorded pack sizes, compositions, and spatial orientation related to residency to determine their effects on the outcomes of interactions between packs. Relative pack size (RPS) improved the odds of a pack displacing its opponent. However, pack composition moderated the effect of RPS as packs with relatively more old members (>6.0 years old) or adult males had higher odds of winning despite a numerical disadvantage. The location of the interaction with respect to pack territories had no effect on the outcome of interpack interactions. Although the importance of RPS in successful territorial defense suggests the evolution and maintenance of group living may be at least partly due to larger packs’ success during interpack interactions, group composition is also an important factor, highlighting that some individuals are more valuable than others during interpack conflicts.

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...

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...

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

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.

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.

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.

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.

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.

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.

Crystal structure of tris(1,10-phenanthroline-κ2N,N′iron(II bis[bis(trifluoromethylsulfonylimide] monohydrate

Directory of Open Access Journals (Sweden)

Kazunori Teramoto

2015-01-01

Full Text Available The crystal structure of the title complex, [Fe(C12H8N23][(CF3SO22N]2·H2O, is constructed by one octahedral [Fe(phen3]2+ (phen = 1,10-phenanthroline cation (point group symmetry 2, two Tf2N− [bis(trifluoromethylsulfonylimide] anions, and one water molecule of crystallization (point group 2. The Fe—N bond lengths are indicative of a d6 low-spin state for the FeII ion in the complex. The dihedral angle between the phen ligands in the cation is 87.64 (6°. The Tf2N− counter-anion is non-coordinating, with the –CF3 groups arranged in a trans fashion with respect to each other, leading to an anti,anti conformation of the –CF3 groups and –SO2N– moieties relative to the S—C bonds. The water molecule of crystallization connects two O atoms of the Tf2N− anions through weak hydrogen bonds. C—H...O hydrogen-bonding interactions are also observed, consolidating the packing of the molecules into a three-dimensional network structure.

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)

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

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.

Influence of γ-ray radiation on mechanical character of packing

International Nuclear Information System (INIS)

Tashiro, Hisao; Sakuma, Toshio

1989-01-01

This paper describes the results of investigation on coefficient of friction, normal to axial pressure-ratio and compressed strain of packings influenced by γ-ray irradiation, which are necessary to evaluate the mechanical characteristics of packing, using packings made of seven kinds of new materials and conventional asbestos packing A. It resulted that graphite packing was less influenced by the γ-ray exposure, whereas carbon-fiber (pitch) packing, tefron-fiber packing and alamid-fiber packing were much influenced as compared with the graphite packing. (author)

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.

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.

Quasi-human seniority-order algorithm for unequal circles packing

International Nuclear Information System (INIS)

Zhu, Dingju

2016-01-01

In the existing methods for solving unequal circles packing problems, the initial configuration is given arbitrarily or randomly, but the impact of different initial configurations for existing packing algorithm to the speed of existing packing algorithm solving unequal circles packing problems is very large. The quasi-human seniority-order algorithm proposed in this paper can generate a better initial configuration for existing packing algorithm to accelerate the speed of existing packing algorithm solving unequal circles packing problems. In experiments, the quasi-human seniority-order algorithm is applied to generate better initial configurations for quasi-physical elasticity methods to solve the unequal circles packing problems, and the experimental results show that the proposed quasi-human seniority-order algorithm can greatly improve the speed of solving the problem.

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...

Crystal structure of tris[4-(dimethylaminopyridinium] tris(oxalato-κ2O,O′chromate(III tetrahydrate

Directory of Open Access Journals (Sweden)

Noé Makon ma Houga

2015-11-01

Full Text Available In the title hybrid salt, (C7H11N23[Cr(C2O43]·4H2O, the central CrIII ion of the complex anion (point group symmetry 2 is coordinated by six O atoms from three chelating oxalate(2− ligands in a slightly distorted octahedral coordination sphere. The Cr—O bond lengths vary from 1.9577 (11 to 1.9804 (11 Å, while the chelate O—Cr—O angles range from 82.11 (6 to 93.41 (5°. The 4-(dimethylaminopyridinium cations (one situated in a general position and one on a twofold rotation axis are protonated at the pyridine N atoms. In the crystal, N—H...O and O—H...O hydrogen bonds link the cations and anions into a three-dimensional network. π–π interactions between the pyridine rings of adjacent cations provide additional stabilization of the crystal packing, with the closest centroid-to-centroid distances being 3.541 (1 and 3.575 (1 Å.

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.

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...

Crystal structure of dimethyl 4,4′-dimethoxybiphenyl-3,3′-dicarboxylate

Directory of Open Access Journals (Sweden)

Fredrik Lundvall

2016-03-01

Full Text Available In the title compound, C18H18O6, the benzene rings are coplanar due to the centrosymmetric nature of the molecule, with an inversion centre located at the midpoint of the C—C bond between the two rings. Consequently, the methyl carboxylate substituents are oriented in a trans fashion with regards to the bond between the benzene rings. The methyl carboxylate and methoxy substituents are rotated slightly out of plane relative to their parent benzene rings, with dihedral and torsion angles of 18.52 (8 and −5.22 (15°, respectively. The shortest O...H contact between neighbouring molecules is about 2.5 Å. Although some structure-directing contributions from C—H...O hydrogen-bonding interactions are possible, the crystal packing seems primarily directed by weak van der Waals forces.

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)

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.

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.

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.

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.

Synthesis and characterization of α-MoO3 microspheres packed with nanoflakes

International Nuclear Information System (INIS)

Sharma, Rabindar K; Reddy, G B

2014-01-01

In this paper, we report the fabrication of three-dimensional molybdenum oxide (α-MoO 3 ) microspheres (MSs) packed with nanoflakes by facile and eco-friendly physical vapour deposition processes. Synthesis processes include sequences of plasma-assisted sublimation and thermal evaporation routes on a nickel-coated glass substrate in three individual stages. It is observed that nanostructured films deposited in the first and second stages function as seed layers for the growth of MoO 3 MSs. The structural study divulged that the MoO 3 MSs are polycrystalline in nature with pure orthorhombic phase. The morphological study endorses the uniform growth of MSs on a large area scale having diameters in the range of 0.7–2 µm with the finely packed single crystalline nanoflakes with mean thicknesses of nearly 60 nm. These single crystalline flakes are not individual but in the form of randomly distributed bunches embedded on the surface of MSs. Vibrational study of molybdenum and oxygen atoms in the MSs is carried out by Raman and Fourier transform infrared analysis, which further assured the existence of a pure orthorhombic crystal phase of MoO 3 MSs and also justified the x-ray diffractogram findings. The MoO 3 MSs show intense photoluminescence emission at room temperature with the five prominent peaks located at 424, 457, 486, 521 and 536 nm in accordance with the improvement in the degree of crystallinity. The possible growth strategy of α-MoO 3 MSs packed with nanoflakes is proposed in this paper briefly. (paper)

To compare efficacy & discomfort in posterior nasal packing with foley's catheters versus bipp gauze packing in cases of posterior epistaxis

International Nuclear Information System (INIS)

Khan, M.A.; Ahmed, A.

2015-01-01

To compare efficacy and discomfort in posterior nasal packing with Foley's catheters versus BIPP gauze packing in cases of posterior epistaxis. Study Design: Randomized controlled trial. Place and Duration of Study: Combined Military Hospital (CMH) Kharian from October 2011 to October 2013. Material and Methods: A total of 206 patients of posterior epistaxis were included in the study through non-probability convenience sampling and randomly divided in two groups of 103 each. In group A patients were treated by posterior nasal packing with Foley's catheter and in group B patients were treated by posterior nasal packing with BIPP gauze and results in terms of control of epistaxis and discomfort during pack insertion, while the packs were in situ and pack removal, based on VAS (Visual Analogue Scale) were observed. Results: Average age in group A was 52.64 years (SD=9.57) and in group B it was 50.27 years (SD ± 10.13). There were 71 (68.9%) males in group A while 67 (65%) males in group B. During posterior nasal pack insertion, the mean pain score in Group A was 6.21 (SD ± I.13) and in Group B was 7.43 (SD ± 1.19). The mean pain score with the pack in situ was 4.27 (SD ± 0.08) in Group A versus 4.76 (SD ± 0.09) Group B. Similarly pack removal was also more painful in group B than group A (6.14 ± 0.91 vs 6.89 ± 1.09) (p =0.000). In the group A, 31 (30.1%) patients had rebleeding after pack removal, out of which 9 (8.7%) had significant bleeding requiring repacking. In 22 (21.4%) cases there was mild bleeding which settled without repacking. In group B 22 (21.4%) patients had rebleeding after pack removal, out of which 5 (4.7%) had significant bleeding requiring repacking. Conclusion: It is concluded that posterior nasal packing with BIPP gauze pack is effective for controlling posterior epistaxis but causes more discomfort to the patients as compared to Foley's catheter packing. (author)

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

The possibility of designing a particular crystal packing is, however, of more recent origin and the subject of crystal engineering has addressed this possibility, more or less systematically, during the past 30 years. Crystal engineering demands a detailed and thorough knowledge of intermolecular interactions, which act as ...

Resolution of the hydroxyapatite crystal lattice in bone and dental enamel by electron microscopy

International Nuclear Information System (INIS)

Selvig, K.A.

1975-01-01

The molecular and atomic structure of hydroxyapatite was studied by transmission electron microscopy. The form, size and packing of hydroxyapatite crystals in sections of bone and dental hard tissues could be determined. Lattice fringe patterns with repeat distances in the range 2.7-8.2 A occurred in images of individual crystals. On the basis of these fringes the true orientation of the crystals relative to the plane of sectioning was calculated. The observed crystal lattice spacings and interplanar angles were in close agreement with data derived from X-ray diffraction analysis. This study shows that the possibility exists of relating crystallographic analysis to the morphology and fine structure of calcified tissue in health and disease

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

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).

A Quantitative Study on Packing Density and Pozzolanic Activity of Cementitious Materials Based on the Compaction Packing Model

International Nuclear Information System (INIS)

Gong, Jianqing; Chou, Kai; Huang, Zheng Yu; Zhao, Minghua

2014-01-01

A brief introduction to the theoretical basis of compaction packing model (CPM) and an over-view of the principle of the specific strength method provided the starting point of this study. Then, research on quantitative relations was carried out to find the correlation between the contribution rate of the pozzolanic activity and the contribution value of packing density when CPM was applied to fine powder mixture systems. The concept of the contribution value of the packing density being in direct correspondence with the contribution rate was proved by the compressive strength results and SEM images. The results indicated that the variation rule of the contribution rate of the pozzolanic activity is similar to that of the contribution value of packing density as calculated by CPM. This means the contribution value of the packing density could approximately simulate the change tendency of the contribution rate of the pozzolanic activity, which is of significant value for the future of mix designs for high and ultra-high performance concrete

Phase diagram of power law and Lennard-Jones systems: Crystal phases

International Nuclear Information System (INIS)

Travesset, Alex

2014-01-01

An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed

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

Magnetic Nanoparticle-Assisted Tunable Optical Patterns from Spherical Cholesteric Liquid Crystal Bragg Reflectors

Directory of Open Access Journals (Sweden)

Yali Lin

2017-11-01

Full Text Available Cholesteric liquid crystals (CLCs exhibit selective Bragg reflections of circularly polarized (CP light owing to their spontaneous self-assembly abilities into periodic helical structures. Photonic cross-communication patterns could be generated toward potential security applications by spherical cholesteric liquid crystal (CLC structures. To endow these optical patterns with tunability, we fabricated spherical CLC Bragg reflectors in the shape of microshells by glass-capillary microfluidics. Water-soluble magnetofluid with Fe3O4 nanoparticles incorporated in the inner aqueous core of CLC shells is responsible for the non-invasive transportable capability. With the aid of an external magnetic field, the reflection interactions between neighboring microshells and microdroplets were identified by varying the mutual distance in a group of magnetically transportable and unmovable spherical CLC structures. The temperature-dependent optical reflection patterns were investigated in close-packed hexagonal arrangements of seven CLC microdroplets and microshells with inverse helicity handedness. Moreover, we demonstrated that the magnetic field-assisted assembly of microshells array into geometric figures of uppercase English letters “L” and “C” was successfully achieved. We hope that these findings can provide good application prospects for security pattern designs.

Magnetic Nanoparticle-Assisted Tunable Optical Patterns from Spherical Cholesteric Liquid Crystal Bragg Reflectors.

Science.gov (United States)

Lin, Yali; Yang, Yujie; Shan, Yuwei; Gong, Lingli; Chen, Jingzhi; Li, Sensen; Chen, Lujian

2017-11-08

Cholesteric liquid crystals (CLCs) exhibit selective Bragg reflections of circularly polarized (CP) light owing to their spontaneous self-assembly abilities into periodic helical structures. Photonic cross-communication patterns could be generated toward potential security applications by spherical cholesteric liquid crystal (CLC) structures. To endow these optical patterns with tunability, we fabricated spherical CLC Bragg reflectors in the shape of microshells by glass-capillary microfluidics. Water-soluble magnetofluid with Fe₃O₄ nanoparticles incorporated in the inner aqueous core of CLC shells is responsible for the non-invasive transportable capability. With the aid of an external magnetic field, the reflection interactions between neighboring microshells and microdroplets were identified by varying the mutual distance in a group of magnetically transportable and unmovable spherical CLC structures. The temperature-dependent optical reflection patterns were investigated in close-packed hexagonal arrangements of seven CLC microdroplets and microshells with inverse helicity handedness. Moreover, we demonstrated that the magnetic field-assisted assembly of microshells array into geometric figures of uppercase English letters "L" and "C" was successfully achieved. We hope that these findings can provide good application prospects for security pattern designs.

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.

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.

Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κN)bis-(4-sulfamoylbenzoato-κO1)copper(II).

Science.gov (United States)

Hökelek, Tuncer; Yavuz, Vijdan; Dal, Hakan; Necefoğlu, Hacali

2018-01-01

In the crystal of the title complex, [Cu(C 7 H 6 NO 4 S) 2 (C 6 H 6 N 2 O) 2 (H 2 O)], the Cu II cation and the O atom of the coordinated water mol-ecule reside on a twofold rotation axis. The Cu II ion is coordinated by two carboxyl-ate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) mol-ecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) Å. In the crystal, the mol-ecules are linked via O-H⋯O and N-H⋯O hydrogen bonds with R 2 2 (8) and R 2 2 (18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (42.2%), H⋯H (25.7%) and H⋯C/C⋯H (20.0%) inter-actions.

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

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.

Epitaxial Ge-crystal arrays for X-ray detection

International Nuclear Information System (INIS)

Kreiliger, T; Falub, C V; Müller, E; Känel, H von; Isa, F; Isella, G; Chrastina, D; Bergamaschini, R; Marzegalli, A; Miglio, L; Kaufmann, R; Niedermann, P; Neels, A; Dommann, A; Meduňa, M

2014-01-01

Monolithic integration of an X-ray absorber layer on a Si CMOS chip might be a potentially attractive way to improve detector performance at acceptable costs. In practice this requires, however, the epitaxial growth of highly mismatched layers on a Si-substrate, both in terms of lattice parameters and thermal expansion coefficients. The generation of extended crystal defects, wafer bowing and layer cracking have so far made it impossible to put the simple concept into practice. Here we present a way in which the difficulties of fabricating very thick, defect-free epitaxial layers may be overcome. It consists of an array of densely packed, three-dimensional Ge-crystals on a patterned Si(001) substrate. The finite gap between neighboring micron-sized crystals prevents layer cracking and substrate bowing, while extended defects are driven to the crystal sidewalls. We show that the Ge-crystals are indeed defect-free, despite the lattice misfit of 4.2%. The electrical characteristics of individual Ge/Si heterojunction diodes are obtained from in-situ measurements inside a scanning electron microscope. The fabrication of monolithically integrated detectors is shown to be compatible with Si-CMOS processing

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

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.

Recent Advances in Crystal Engineering from Nanoscience Views: A Brief Review

Directory of Open Access Journals (Sweden)

Marzieh Arab Fashapoyeh

2017-01-01

Full Text Available Crystal engineering has recently emerged as a method of choice for the design and construction of organic as well as metal-organic functional materials. Crystal engineering attempts to establish packing trends in whole families of compounds and seeks to establish connections between structure and function. The utility of crystal engineering has also been expanded to the nanoscience and the development of nanomaterials. The crystal engineering of materials on the nanoscale has attracted attention from various fields of research. Using bottom-up assembly strategies, a wide range of functional systems can be accessed. Materials of nanometer-scale dimensions having unique physicochemical properties are of great interest in various fields such as synthetic chemistry, materials science, catalysis and medicine. This review concerns to the recent advances in crystal engineering from nanoscience views. This study was conducted in four categories; nanococrystals, nano metal-organic frameworks, composites of polyoxometalates and also some of the nanocarbons.

Crystal structure of 2-diazoimidazole-4,5-dicarbonitrile

Directory of Open Access Journals (Sweden)

Damon A. Parrish

2015-07-01

Full Text Available In the title compound, C5N6, all the atoms are approximately coplanar. In the crystal, molecules are packed with short contact distances of 2.885 (2 (between the diazo N atom connected to the ring and a cyano N atom on a neighboring molecule and 3.012 (2 Å (between the terminal diazo N atom and an N atom of a neighboring imidazole ring.

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)

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)

Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Directory of Open Access Journals (Sweden)

Ataf A. Altaf

2015-01-01

Full Text Available 1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α = γ = 90 and β  ≠ 90 structure with the space group P21/c. The unit cell dimensions are a = 11.5131 (4 Å, b = 9.2355 (3 Å, c = 11.3093 (5 Å, α = 90°, β = 99.569° (2, γ = 90°, V = 1185.78 (8 Å3, and Z = 4. The crystal packing is stabilized by intermolecular (N–H⋯S hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

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...

Nanoparticles in liquid crystals, and liquid crystals in nanoparticles

Science.gov (United States)

de Pablo, Juan

2015-03-01

Liquid crystals are remarkably sensitive to interfacial interactions. Small perturbations at a liquid crystal interface, for example, can be propagated over relatively long length scales, thereby providing the basis for a wide range of applications that rely on amplification of molecular events into macroscopic observables. Our recent research efforts have focused on the reverse phenomenon; that is, we have sought to manipulate the interfacial assembly of nanoparticles or the organization of surface active molecules by controlling the structure of a liquid crystal. This presentation will consist of a review of the basic principles that are responsible for liquid crystal-mediated interactions, followed by demonstrations of those principles in the context of two types of systems. In the first, a liquid crystal is used to direct the assembly of nanoparticles; through a combination of molecular and continuum models, it is found that minute changes in interfacial energy and particle size lead to liquid-crystal induced attractions that can span multiple orders of magnitude. Theoretical predictions are confirmed by experimental observations, which also suggest that LC-mediated assembly provides an effective means for fabrication of plasmonic devices. In the second type of system, the structure of a liquid crystal is controlled by confinement in submicron droplets. The morphology of the liquid crystal in a drop depends on a delicate balance between bulk and interfacial contributions to the free energy; that balance can be easily perturbed by adsorption of analytes or nanoparticles at the interface, thereby providing the basis for development of hierarchical assembly of responsive, anisotropic materials. Theoretical predictions also indicate that the three-dimensional order of a liquid crystal can be projected onto a two-dimensional interface, and give rise to novel nanostructures that are not found in simple isotropic fluids.

Crystal structure of chloridobis[(1,2,5,6-η-cycloocta-1,5-diene]iridium(I

Directory of Open Access Journals (Sweden)

A. K. Fazlur Rahman

2017-02-01

Full Text Available The title complex, [IrCl(C8H122], was synthesized directly from the reaction of IrCl3·3H2O with a large excess of cod (cod = cycloocta-1,5-diene in alcoholic solvent. Large yellow needles were obtained by the slow cooling of a hot solution. Based on the positions of the chloride ligand and the mid-points of the four C=C bonds, the molecule adopts a five-coordinate geometry that is midway between square pyramidal and trigonal bipyramidal. The material crystallizes in the orthorhombic space group Pbca with one molecule per asymmetric unit in a general position and shows no significant intermolecular interactions. Individual molecules are aligned along [010], and these rows form a pseudo-hexagonal packing arrangement.

Zinc oxide crystal whiskers as a novel sorbent for solid-phase extraction of flavonoids.

Science.gov (United States)

Wang, Licheng; Shangguan, Yangnan; Hou, Xiudan; Jia, Yong; Liu, Shujuan; Sun, Yingxin; Guo, Yong

2017-08-15

As a novel solid-phase extraction material, zinc oxide crystal whiskers were used to extract flavonoid compounds and showed good extraction abilities. X-ray diffraction, scanning electron microscopy with energy dispersive X-ray spectroscopy and surface area/pore volume characterized the sorbent. The zinc oxide was packed into a solid-phase extraction micro-column and its extraction ability was evaluated by four model flavonoid compounds. The sample loading and elution parameters were optimized and the zinc oxide based analytical method for flavonoids was established. It showed that the method has wide linearities from 1 to 150μg/L and low limits of detection at 0.25μg/L. The relative standard deviations of a single column repeatability and column to column reproducibility were less than 6.8% and 10.6%. Several real samples were analyzed by the established method and satisfactory results were obtained. The interactions between flavonoids and zinc oxide were calculated and proved to be from the Van der Waals' forces between the 4p and 5d orbitals from zinc atom and the neighboring π orbitals from flavonoid phenyl groups. Moreover, the zinc oxide crystal whiskers showed good stability and could be reused more than 50 times under the operation conditions. This work proves that the zinc oxide crystal whiskers are a good candidate for flavonoids enrichment. Copyright © 2017. Published by Elsevier B.V.

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.

Invited review liquid crystal models of biological materials and silk spinning.

Science.gov (United States)

Rey, Alejandro D; Herrera-Valencia, Edtson E

2012-06-01

A review of thermodynamic, materials science, and rheological liquid crystal models is presented and applied to a wide range of biological liquid crystals, including helicoidal plywoods, biopolymer solutions, and in vivo liquid crystals. The distinguishing characteristics of liquid crystals (self-assembly, packing, defects, functionalities, processability) are discussed in relation to biological materials and the strong correspondence between different synthetic and biological materials is established. Biological polymer processing based on liquid crystalline precursors includes viscoelastic flow to form and shape fibers. Viscoelastic models for nematic and chiral nematics are reviewed and discussed in terms of key parameters that facilitate understanding and quantitative information from optical textures and rheometers. It is shown that viscoelastic modeling the silk spinning process using liquid crystal theories sheds light on textural transitions in the duct of spiders and silk worms as well as on tactoidal drops and interfacial structures. The range and consistency of the predictions demonstrates that the use of mesoscopic liquid crystal models is another tool to develop the science and biomimetic applications of mesogenic biological soft matter. Copyright © 2011 Wiley Periodicals, Inc.

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. ...

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...

The use of radionuclides for the study of crystal structure of solids

International Nuclear Information System (INIS)

Jech, C.

1976-01-01

It is well known that by the coordinated action of atoms arranged in rows and planes in the crystal lattice, the motion of charged particles such as protons, alpha particles and heavier ions can be influenced so that their range in the single crystals is considerably enhanced in low-index directions. A technique has been developed based on such enhanced penetration (channeling) of radioactive atoms ( 220 Rn) emitted by recoil with a 100 keV energy from a 224 Ra point source to record channeling patterns which show the crystal structure. The radioactive recoil atoms impinging from this source on the surface of a single crystal penetrate deeper in places where their direction of impact is identical with low index crystal directions and planes. These places can be visualized by autoradiography when having first stripped a thin layer from the surface corresponding to the random range of the atoms. This technique is generally applicable in close packed crystals and gives information about the crystal structure of very thin surface layers. (author)

Stepwise crystallization and the layered distribution in crystallization kinetics of ultra-thin poly(ethylene terephthalate) film

Energy Technology Data Exchange (ETDEWEB)

Zuo, Biao, E-mail: chemizuo@zstu.edu.cn, E-mail: wxinping@yahoo.com; Xu, Jianquan; Sun, Shuzheng; Liu, Yue; Yang, Juping; Zhang, Li; Wang, Xinping, E-mail: chemizuo@zstu.edu.cn, E-mail: wxinping@yahoo.com [Department of Chemistry, Key Laboratory of Advanced Textile Materials and Manufacturing Technology of the Education Ministry, Zhejiang Sci-Tech University, Hangzhou 310018 (China)

2016-06-21

Crystallization is an important property of polymeric materials. In conventional viewpoint, the transformation of disordered chains into crystals is usually a spatially homogeneous process (i.e., it occurs simultaneously throughout the sample), that is, the crystallization rate at each local position within the sample is almost the same. Here, we show that crystallization of ultra-thin poly(ethylene terephthalate) (PET) films can occur in the heterogeneous way, exhibiting a stepwise crystallization process. We found that the layered distribution of glass transition dynamics of thin film modifies the corresponding crystallization behavior, giving rise to the layered distribution of the crystallization kinetics of PET films, with an 11-nm-thick surface layer having faster crystallization rate and the underlying layer showing bulk-like behavior. The layered distribution in crystallization kinetics results in a particular stepwise crystallization behavior during heating the sample, with the two cold-crystallization temperatures separated by up to 20 K. Meanwhile, interfacial interaction is crucial for the occurrence of the heterogeneous crystallization, as the thin film crystallizes simultaneously if the interfacial interaction is relatively strong. We anticipate that this mechanism of stepwise crystallization of thin polymeric films will allow new insight into the chain organization in confined environments and permit independent manipulation of localized properties of nanomaterials.

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

Scalable synthesis of 5,11-diethynylated indeno[1,2-b]fluorene-6,12-diones and exploration of their solid state packing

Directory of Open Access Journals (Sweden)

Bradley D. Rose

2014-09-01

Full Text Available We report a new synthetic route to 5,11-disubstituted indeno[1,2-b]fluorene-6,12-diones that is amenable to larger scale reactions, allowing for the preparation of gram amounts of material. With this new methodology, we explored the effects on crystal packing morphology for the indeno[1,2-b]fluorene-6,12-diones by varying the substituents on the silylethynyl groups.

Synthesis, crystal growth, structural and physicochemical studies of novel binary organic complex: 4-chloroaniline–3-hydroxy-4-methoxybenzaldehyde

International Nuclear Information System (INIS)

Sharma, K.P.; Reddi, R.S.B.; Bhattacharya, S.; Rai, R.N.

2012-01-01

The solid-state reaction, which is solvent free and green synthesis, has been adopted to explore the novel compound. The phase diagram of 4-chloroaniline (CA) and 3-hydroxy-4-methoxybenzaldehyde (HMB) system shows the formation of a novel 1:1 molecular complex, and two eutectics on either sides of complex. Thermochemical studies of complex and eutectics have been carried out for various properties such as heat of fusion, entropy of fusion, Jackson's parameters, interfacial energy and excess thermodynamic functions. The formation of molecular complex was also studied by IR, NMR, elemental analysis and UV–Vis absorption spectra. The single crystal of molecular complex was grown and its XRD study confirms the formation of complex and identifies the crystal structure and atomic packing of crystal of complex. Transmission spectra of grown crystal of the complex show 70% transmittance efficiency with cut off wavelength 412 nm. The band gap and refractive index of the crystal of complex have also been studied. - Graphical abstarct: Exploiting phase diagram study and solvent free synthesis a novel compound was synthesized and its single crystal growth, atomic packing, energy band gap and refractive index were studied. Highlights: ► Novel organic complex was synthesized using Green or solvent free synthesis. ► Phase diagram study provided the information to identify the worthy composition of novel complex. ► The single crystal of the sufficient size was grown from the ethanol solution. ► Crystal analysis suggested that the covalent bond is formed between the two parent compounds. ► The transmittance of the crystal was found to be 70% and it was transparent from 412 to 850 nm.

Novel Crystal Structure C60 Nanowire

Science.gov (United States)

Mickelson, William; Aloni, Shaul; Han, Weiqiang; Cumings, John; Zettl, Alex

2003-03-01

We have created insulated C60 nanowire by packing C60 molecules into the interior of insulating boron nitride (BN) nanotubes. For small-diameter BN tubes, the wire consists of a linear chain of C60's. With increasing BN tube inner diameter, novel C60 stacking configurations are obtained (including helical, hollow core, and incommensurate) which are unknown for bulk or thin film forms of C60. C60 in BN nanotubes presents a model system for studying the properties of new dimensionally-constrained "silo" crystal structures.

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)

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)

Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains

International Nuclear Information System (INIS)

Poulsen, R.; Overgaard, J.; Schulman, A.; Stergaard, C.; Murillo, C.; Spackman, M.; Iversen, B.

2009-01-01

Depending on the number of interstitial solvent molecules, n, crystals of the linear chain compound Co3(dipyridylamide)4Cl2·nCH2Cl2 adopt either symmetrical or unsymmetrical metal chain structures. We explore here the possible reasons for such behavior using Hirshfeld surface analysis of intermolecular interactions as well as the charge density determined from 100(1) K X-ray diffraction data on the unsymmetrical complex Co3(dipyridylamide)4Cl2·2.11CH2Cl2, u-1, and crystal structures of u-1 determined from single crystal synchrotron X-ray diffraction data at 20, 150, and 300 K. The new crystal structures are compared with previous structural results on a crystal with slightly different solvent content. This change in solvent content only affects the bond distances to atom Co(3), which are also strongly affected by temperature changes due to a spin crossover transition. Large differences in intermolecular interactions are revealed by the Hirshfeld surface analysis between symmetrical (s-1) and unsymmetrical (u-1) crystal solvates, suggesting that the molecular isomerism is strongly influenced by crystal packing effects. Topological analysis of the static electron density of u-1 suggests that there is direct metal-metal bonding for both the shorter Co(1)-Co(2) and the longer Co(2)-Co(3) contact. The approximate description of the system as a (Co2)2+-dimer and an isolated Co2+-ion is reflected in the character of the metal-ligand interactions, which are more ionic for the isolated Co(3) atom, and the topological charges Co(1)+0.50, Co(2)+0.77, and Co(3)+1.36. The two termini of u-1 are found to be very different, both in terms of structural surroundings as well as topology. The central Co(2) atom is similar to a cobalt atom in a tetragonally distorted octahedral environment resulting in preferred occupancy in the t2g orbitals. The Co(1) atom has significant deformation in the xz and yz planes (z along the chain axis, x and y toward ligands) reflecting covalent

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

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.

Ba3NbAs3O: synthesis, crystal structure, Raman spectroscopy and bonding analysis

International Nuclear Information System (INIS)

Monconduit, L.; Tillard, M.; Favier, F.; Belin, C.

1999-01-01

The crystal structure of Ba 3 NbAs 3 O has been solved by crystal X-ray analysis (CAD-4 automatic diffractometer, Mo Kα radiation). The compound crystallizes in space group Pnma, a=6.724(2), b=11.100(2), c=13.462(3) A, V=1004.7(4) A 3 , Z=4. The structure has been refined to R1=0.0343 for 964 independent reflections, it can be described as packing of nearly tetrahedral NbAs 3 O 6- anions, their coordination by Ba 2+ cations forming interconnected trigonal prisms. The chemical bonding has been analyzed by MO calculations and Raman spectroscopy. (orig.)

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.

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.

Forced Convection Heat Transfer of a sphere in Packed Bed Arrangement

International Nuclear Information System (INIS)

Lee, Dong-Young; Chung, Bum-Jin

2016-01-01

This paper analysis and discuss the forced convective heat transfer from heated single sphere, which is buried in unheated packed bed, depending on Re d with porosity. The present work determines the test matrix for the packed bed experiment. And this study discuss difference of heat transfer according to the location of heated sphere and compared heated bed with heated sphere in packed bed and compared FCC (Face Centered Cubic), HCP (Hexagonal Closed Packed) structured packed bed with random packed. This paper is to discuss and make the plan to experiment the heat transfer for depending on location of heated single sphere in unheated packed bed, to compare single sphere in packed bed with heated packed bed and to compare the structured packed bed with random packed bed. The Nu d increase as heated single sphere is close to the wall and bottom because of increasing porosity and enhancing eddy motion respectively. The existing experiment of heated sphere in packed bed do not consider the preheating effect which decrease heat transfer on downstream. The heat transfer rate of structured packed bed is different from random packed bed because of unsteady flow in random packed bed. In this study, mass transfer experiments will replace heat transfer experiments based on analogy concept. An electroplating system is adopted using limiting current technique

Forced Convection Heat Transfer of a sphere in Packed Bed Arrangement

Energy Technology Data Exchange (ETDEWEB)

Lee, Dong-Young; Chung, Bum-Jin [Kyung Hee University, Yongin (Korea, Republic of)

2016-10-15

This paper analysis and discuss the forced convective heat transfer from heated single sphere, which is buried in unheated packed bed, depending on Re{sub d} with porosity. The present work determines the test matrix for the packed bed experiment. And this study discuss difference of heat transfer according to the location of heated sphere and compared heated bed with heated sphere in packed bed and compared FCC (Face Centered Cubic), HCP (Hexagonal Closed Packed) structured packed bed with random packed. This paper is to discuss and make the plan to experiment the heat transfer for depending on location of heated single sphere in unheated packed bed, to compare single sphere in packed bed with heated packed bed and to compare the structured packed bed with random packed bed. The Nu{sub d} increase as heated single sphere is close to the wall and bottom because of increasing porosity and enhancing eddy motion respectively. The existing experiment of heated sphere in packed bed do not consider the preheating effect which decrease heat transfer on downstream. The heat transfer rate of structured packed bed is different from random packed bed because of unsteady flow in random packed bed. In this study, mass transfer experiments will replace heat transfer experiments based on analogy concept. An electroplating system is adopted using limiting current technique.

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.

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.

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.

Multilayer Photonic Crystal for Spectral Narrowing of Emission

Directory of Open Access Journals (Sweden)

Zhanfang LIU

2017-08-01

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

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...

Random close packing of hard spheres and disks

International Nuclear Information System (INIS)

Berryman, J.G.

1983-01-01

A simple definition of random close packing of hard spheres is presented, and the consequences of this definition are explored. According to this definition, random close packing occurs at the minimum packing fraction eta for which the median nearest-neighbor radius equals the diameter of the spheres. Using the radial distribution function at more dilute concentrations to estimate median nearest-neighbor radii, lower bounds on the critical packing fraction eta/sub RCP/ are obtained and the value of eta/sub RCP/ is estimated by extrapolation. Random close packing is predicted to occur for eta/sub RCP/ = 0.64 +- 0.02 in three dimensions and eta/sub RCP/ = 0.82 +- 0.02 in two dimensions. Both of these predictions are shown to be consistent with the available experimental data

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.

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

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

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)

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)

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...

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...

Crystal structure of 1-iodo-3-{[4-(tert-butylsulfanylphenyl]ethynyl}azulene

Directory of Open Access Journals (Sweden)

Sebastian Förster

2015-08-01

Full Text Available The title compound, C20H19IS, features a 1,3-disubstituted azulene involving an ethynylene elongated 4-(tert-butylsulfanylphenyl sidearm and an iodine atom as the substituents. The azulene ring system is almost planar (r.m.s. deviation = 0.012 Å and subtends a dihedral angle of 35.7 (1° with the benzene ring. As a result of the inherent dipole character of the azulene core, a supramolecular π–π dimer [separation between the centroids of the five- and seven-membered rings = 3.7632 (10 Å] with antiparallel orientated molecules can be observed in the crystal. The packing is consolidated by an unusual I...π(acetylene contact [I...Cg = 3.34 Å, C—I...Cg = 173.3°], and a very weak C—H...π interaction is also found in the structure, with the azulene five-membered ring as the acceptor.

Crystal structures and Hirshfeld surface analyses of bis[N,N-bis(2-methoxyethyldithiocarbamato-κ2S,S′]di-n-butyltin(IV and [N-(2-methoxyethyl-N-methyldithiocarbamato-κ2S,S′]triphenyltin(IV

Directory of Open Access Journals (Sweden)

Rapidah Mohamad

2018-03-01

Full Text Available The crystal and molecular structures of the two title organotin dithiocarbamate compounds, [Sn(C4H92(C7H14NO2S22], (I, and [Sn(C6H53(C5H10NOS2], (II, are described. Both structures feature asymmetrically bound dithiocarbamate ligands leading to a skew-trapezoidal bipyramidal geometry for the metal atom in (I and a distorted tetrahedral geometry in (II. The complete molecule of (I is generated by a crystallographic twofold axis (Sn site symmetry 2. In the crystal of (I, molecules self-assemble into a supramolecular array parallel to (10-1 via methylene-C—H...O(methoxy interactions. In the crystal of (II, supramolecular dimers are formed via pairs of weak phenyl-C—H...π(phenyl contacts. In each of (I and (II, the specified assemblies connect into a three-dimensional architecture without directional interactions between them. Hirshfeld surface analyses confirm the importance of H...H contacts in the molecular packing of each of (I and (II, and in the case of (I, highlight the importance of short methoxy-H...H(butyl contacts between layers.

Magnetic assembly of nonmagnetic particles into photonic crystal structures.

Science.gov (United States)

He, Le; Hu, Yongxing; Kim, Hyoki; Ge, Jianping; Kwon, Sunghoon; Yin, Yadong

2010-11-10

We report the rapid formation of photonic crystal structures by assembly of uniform nonmagnetic colloidal particles in ferrofluids using external magnetic fields. Magnetic manipulation of nonmagnetic particles with size down to a few hundred nanometers, suitable building blocks for producing photonic crystals with band gaps located in the visible regime, has been difficult due to their weak magnetic dipole moment. Increasing the dipole moment of magnetic holes has been limited by the instability of ferrofluids toward aggregation at high concentration or under strong magnetic field. By taking advantage of the superior stability of highly surface-charged magnetite nanocrystal-based ferrofluids, in this paper we have been able to successfully assemble 185 nm nonmagnetic polymer beads into photonic crystal structures, from 1D chains to 3D assemblies as determined by the interplay of magnetic dipole force and packing force. In a strong magnetic field with large field gradient, 3D photonic crystals with high reflectance (83%) in the visible range can be rapidly produced within several minutes, making this general strategy promising for fast creation of large-area photonic crystals using nonmagnetic particles as building blocks.

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.

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...

PENGARUH POROSITAS PACKING STEEL WOOL TERHADAP PRESSURE DROP DIDALAM PACKED BED COLUMN PADA DISTILASI CAMPURAN ETANOL-AMIL-ALKOHOL-AIR

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Trisna Kumala Dhaniswara

2016-08-01

Full Text Available Inventories of petroleum fuels are increasingly depleted and will someday run out. These shortcomings can be overcome by using alternative fuels, such as ethanol. Based on this, it is necessary to research and development of ethanol as a fuel. One way is with a separation in a packed distillation column. This study aims to assess the mass transfer phenomena that occur in the process of distilling a mixture of ethanol-water-amyl alcohol packed in column. In addition, this study aims to optimize temperature and reflux to obtain the highest levels of ethanol. This research method uses packed bed distillation system with the batch process. Feed used is synthetic ethanol, water, and solvent. Solvent used were amyl alcohol. Doing distillation with heating temperature is maintained. Distillation is done in the packing of stainless steel wool. Research carried out in a batch process with a variable temperature of  79°C; 84°C; 91°C; and porosity packing 20%; 30%; 40%; 50%; 60%; 70%; 80%.

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

{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

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

The 2D Selfassembly of Benzimidazole and its Co-crystallization

Science.gov (United States)

Costa, Paulo; Teeter, Jacob; Kunkel, Donna; Sinitskii, Alexander; Enders, Axel

Benzimidazoles (BI) are organic molecules that form ferroelectric crystals. Key to their ferroelectric behavior are the switchable N . . . HN type bonds and how they couple to the electron system of the molecules. We attempted to crystallize BI on various metal surfaces and studied them using STM. We observed that on Au and Ag, BI joins into zipper chains characteristic of its bulk structure that can pack into a continuous 2D layer. Because the dipole of BI lies in the direction of its switchable hydrogen bond, these zippers should in principle have reversible polarizations that point along the direction they run. BI's crystallization is reminiscent to how croconic acid (CA) crystallizes in 2D using O . . . HO bonding, suggesting that these molecules may be able to co-crystallize through OH . . . N bonds. This would present the opportunity to modify BI's properties, such as the energy needed to switch a hydrogen from a donor to acceptor site. When co-deposited, CA and BI successfully combine into a co-crystal formed by building blocks consisting of 2 CA and 2 BI molecules. These findings demonstrate the usefulness of using STM as a preliminary check to verify if two molecules are compatible with each other without having to attempt crystallization with multiple solvents and mixing methods.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Crystal structures of four green fluorescent protein (GFP) chromophore analogues with different packing interactions could be tuned by appropriate substitutions around the imidazolin-5-one ring are reported here. Compound 1 was crystallized from tetrahydrofuran at room temperature while compounds 2-4 have been ...

SEPTOPLASTY WITH AND WITHOUT NASAL PACKING: A COMPARATIVE STUDY

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Mitta

2016-05-01

Full Text Available Septoplasty is one of the most commonly performed surgeries in rhinology to relieve nasal obstruction of patients with distortion in the midline cartilage or septum of the nose to relieve nasal obstruction of patient and findings consistent with nasal endoscopy. The anterior nasal packing routinely done following septoplasty is usually conventional and not evidence based. The purpose of nasal packing is to obtain haemostasis, enhance opposition of septal flaps, avoid septal haematoma formation, close the dead space, avoid synechiae formation, provide support to septal cartilage and prevent its displacement. OBJECTIVE This study intends to evaluate the effects of nasal packing on surgical success and related complications in septoplasty. MATERIALS AND METHODS The present clinical prospective and randomised study was carried out on patients attending Otorhinolaryngology Department of Santhiram Medical College & General Hospital between March 2012 and March 2015. Patients undergoing septoplasty were randomised either to receive anterior nasal packing or to not receive nasal packing postoperatively. RESULTS Levels of pain experienced by patients with nasal packing postoperatively during the initial 24 hours postoperatively and during the removal of the pack were significantly more. Post-operative headache, epiphora, swallowing discomfort and sleep disturbance were more in patients with nasal packing and statistically (p.05. Septal haematoma, adhesions and local infections in both groups were statistically insignificant (p>.05. CONCLUSION Septoplasty enhances the standard of living of patients with septal deviation and nasal obstruction. Our study results suggest that nasal packing after septoplasty is not obligatory. Nasal packing causes considerably more pain and complications, and it should be reserved only for those who have bleeding predisposition.

Characterization of metallic surfaces in phosphorous-bronze ordered packings

International Nuclear Information System (INIS)

Sandru, Claudia; Titescu, Gh.

1997-01-01

Copper and its alloys, particularly the phosphorous bronze, are characterized by a high water wettability as compared with other materials. This feature led to utilization of phosphorous bronze in fabrication of contact elements, a packing type equipping the distillation columns. For heavy water separation by isotopic distillation under vacuum, ordered packings of phosphorous bronze networks were fabricated. The superior performances of these packings are determined by the material and also by the geometrical form and the state of the metallic surface. Thus, a procedure of evaluating the wettability has been developed, based on tests of the network material. The results of the tests constitute a criterion of rating the functional performances of packings, particularly of their efficiencies. Also, investigation techniques of the chemical composition and of the thickness of superficial layer on the packing were developed. It was found that the packing surface presents a layer of about 5-20 μm formed mainly by oxides of copper, tin, and, depending on the packing treatment, of oxides of other elements coming from the treatment agent. The paper presents characterization of phosphorous bronze treated with potassium permanganate, a specific treatment for improving the functional performances of the packings used in the heavy water concentration and re-concentration installations

Entropy-driven crystal formation on highly strained substrates

KAUST Repository

Savage, John R.

2013-05-20

In heteroepitaxy, lattice mismatch between the deposited material and the underlying surface strongly affects nucleation and growth processes. The effect of mismatch is well studied in atoms with growth kinetics typically dominated by bond formation with interaction lengths on the order of one lattice spacing. In contrast, less is understood about how mismatch affects crystallization of larger particles, such as globular proteins and nanoparticles, where interparticle interaction energies are often comparable to thermal fluctuations and are short ranged, extending only a fraction of the particle size. Here, using colloidal experiments and simulations, we find particles with short-range attractive interactions form crystals on isotropically strained lattices with spacings significantly larger than the interaction length scale. By measuring the free-energy cost of dimer formation on monolayers of increasing uniaxial strain, we show the underlying mismatched substrate mediates an entropy-driven attractive interaction extending well beyond the interaction length scale. Remarkably, because this interaction arises from thermal fluctuations, lowering temperature causes such substrate-mediated attractive crystals to dissolve. Such counterintuitive results underscore the crucial role of entropy in heteroepitaxy in this technologically important regime. Ultimately, this entropic component of lattice mismatched crystal growth could be used to develop unique methods for heterogeneous nucleation and growth of single crystals for applications ranging from protein crystallization to controlling the assembly of nanoparticles into ordered, functional superstructures. In particular, the construction of substrates with spatially modulated strain profiles would exploit this effect to direct self-assembly, whereby nucleation sites and resulting crystal morphology can be controlled directly through modifications of the substrate.

Fast charge implications: Pack and cell analysis and comparison

Science.gov (United States)

Tanim, Tanvir R.; Shirk, Matthew G.; Bewley, Randy L.; Dufek, Eric J.; Liaw, Bor Yann

2018-03-01

This study investigates the effect of 50-kW (about 2C) direct current fast charging on a full-size battery electric vehicle's battery pack in comparison to a pack exclusively charged at 3.3 kW, which is the common alternating current Level 2 charging power level. Comparable scaled charging protocols are also independently applied to individual cells at three different temperatures, 20 °C, 30 °C, and 40 °C, to perform a comparative analysis with the packs. Dominant cell-level aging modes were identified through incremental capacity analysis and compared with full packs to gain a clear understanding of additional key factors that affect pack aging. While the cell-level study showed a minor impact on performance due to direct current fast charging, the packs showed a significantly higher rate of capacity fade under similar charging protocols. This indicates that pack-level aging cannot be directly extrapolated from cell evaluation. Delayed fast charging, completing shortly before discharge, was found to have less of an impact on battery degradation than conventional alternating current Level 2 charging.

Crystal structure of 2-diazo-imidazole-4,5-dicarbo-nitrile.

Science.gov (United States)

Parrish, Damon A; Kramer, Stephanie; Windler, G Kenneth; Chavez, David E; Leonard, Philip W

2015-07-01

In the title compound, C5N6, all the atoms are approximately coplanar. In the crystal, mol-ecules are packed with short contact distances of 2.885 (2) (between the diazo N atom connected to the ring and a cyano N atom on a neighboring mol-ecule) and 3.012 (2) Å (between the terminal diazo N atom and an N atom of a neighboring imidazole ring).

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

Stochastic model of flow and dispersion of fine particles in a packed bed; Kakuritsu katei wo mochiita juten sonai deno funtai no ryudo to bunsan model

Energy Technology Data Exchange (ETDEWEB)

Takeda, K [Kawasaki Steel Corp., Tokyo (Japan); Lockwood, F

1996-06-01

For the calculation of pulverized coal combustion in a blast furnace blow pipe and tuyere, a model was built for the evaluation of the movement and dispersion of particles in a packed bed by use of a stochastic approach. In the stochastic particle trajectory calculation taking into consideration the impact of fluctuations in gas turbulence, interaction distance between particles and eddies and interaction time have to be determined, in addition to fluctuations in gas flow velocity (to be determined by measuring the instantaneous flow velocity in a normal distribution generated according to random numbers). The eddy life was determined using Shuen`s formula on the premise that the particle-eddy interaction occurs within the calculated life or the transit time, whichever is shorter. As for the turbulence energy {kappa}, it was determined by the {kappa}-{epsilon} model for the free space and by the {kappa}-Lm(mixing length) model for the packed bed. From the average of a multiplicity of particles in the experiment, such time average specific values as the average density and flow velocity vectors of particles in the space, and particle trajectories, were calculated, which proved to agree with values from experiments. Once in the packed bed, the pulverized coal underwent a sudden deceleration due to its interaction with particles in the packed bed, and the pulverized coal flow near the central axis was rapidly diffused in the packed bed. This model is expected to find its use in the study of pulverized coal combustion in the blast furnace. 18 refs., 12 figs., 2 tabs.

Synthesis, crystal growth, structural and physicochemical studies of novel binary organic complex: 4-chloroaniline-3-hydroxy-4-methoxybenzaldehyde

Energy Technology Data Exchange (ETDEWEB)

Sharma, K.P.; Reddi, R.S.B.; Bhattacharya, S. [Department of Chemistry, Centre of Advance Study, Banaras Hindu University, Varanasi-221005 (India); Rai, R.N., E-mail: rn_rai@yahoo.co.in [Department of Chemistry, Centre of Advance Study, Banaras Hindu University, Varanasi-221005 (India)

2012-06-15

The solid-state reaction, which is solvent free and green synthesis, has been adopted to explore the novel compound. The phase diagram of 4-chloroaniline (CA) and 3-hydroxy-4-methoxybenzaldehyde (HMB) system shows the formation of a novel 1:1 molecular complex, and two eutectics on either sides of complex. Thermochemical studies of complex and eutectics have been carried out for various properties such as heat of fusion, entropy of fusion, Jackson's parameters, interfacial energy and excess thermodynamic functions. The formation of molecular complex was also studied by IR, NMR, elemental analysis and UV-Vis absorption spectra. The single crystal of molecular complex was grown and its XRD study confirms the formation of complex and identifies the crystal structure and atomic packing of crystal of complex. Transmission spectra of grown crystal of the complex show 70% transmittance efficiency with cut off wavelength 412 nm. The band gap and refractive index of the crystal of complex have also been studied. - Graphical abstarct: Exploiting phase diagram study and solvent free synthesis a novel compound was synthesized and its single crystal growth, atomic packing, energy band gap and refractive index were studied. Highlights: Black-Right-Pointing-Pointer Novel organic complex was synthesized using Green or solvent free synthesis. Black-Right-Pointing-Pointer Phase diagram study provided the information to identify the worthy composition of novel complex. Black-Right-Pointing-Pointer The single crystal of the sufficient size was grown from the ethanol solution. Black-Right-Pointing-Pointer Crystal analysis suggested that the covalent bond is formed between the two parent compounds. Black-Right-Pointing-Pointer The transmittance of the crystal was found to be 70% and it was transparent from 412 to 850 nm.

Fabrication of Photonic Crystal Structures on Flexible Organic Light-Emitting Diodes by Using Nano-Imprint and PDMS Mold

Directory of Open Access Journals (Sweden)

Ho Ting-Lin

2016-01-01

Full Text Available In this paper, nanoimprint lithography was used to create a photonic crystals structure film in organic light-emitting diode (OLED component, and then compare the efficiency of components whether with nanostructure or not. By using two different kinds of mold, such as silicon mold and PDMS mold, the nano structures in PMMA (molecular weight of 350K were fabricated. Nanostructures in period of 403.53nm with silicon mold and nano structures in period of 385.64nm with PDMS mold as photonic crystal films were fabricated and were integrated into OLED. In experimental results, the OLED without photonic crystal films (with packing behaves 193.3cd/m2 for luminous intensity, 3.481cd/A for lightening efficiency (ηL and 0.781 lm/W for lightening power (ηP where V is 14V and I is 5.5537mA; the OLED with photonic crystal films (with packing behaves 241.6cd/m2 for luminous intensity, 4.173cd/A for lightening efficiency (ηL and 0.936 lm/W for lightening power (ηP where voltage of 14V and current (I of 5.7891mA, which shows that the latter perform is well.

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

Ferromagnetic interactions in Ru(III)-nitronyl nitroxide radical complex: a potential 2p4d building block for molecular magnets.

Science.gov (United States)

Pointillart, Fabrice; Bernot, Kevin; Sorace, Lorenzo; Sessoli, Roberta; Gatteschi, Dante

2007-07-07

The reaction between [Ru(salen)(PPh3)Cl] and the 4-pyridyl-substituted nitronyl nitroxide radical (NITpPy) leads to the [Ru(salen)(PPh3)(NITpPy)](ClO4)(H2O)2 complex while the reaction with the azido anion (N3-) leads to the [Ru(salen)(PPh3)(N3)] complex 2 (where salen2- = N,N'-ethan-1,2-diylbis(salicylidenamine) and PPh3 = triphenylphosphine). Both compounds have been characterized by single crystal X-ray diffraction. The two crystal structures are composed by a [Ru(III)(salen)(PPh3)]+ unit where the Ru(III) ion is coordinated to a salen2- ligand and one PPh3 ligand in axial position. In 1 the Ru(III) ion is coordinated to the 4-pyridyl-substituted nitronyl nitroxide radical whereas in 2 the second axial position is occupied by the azido ligand. In both complexes the Ru(III) ions are in the same environment RuO2N3P, in a tetragonally elongated octhaedral geometry. The crystal packing of 1 reveals pi-stacking in pairs. While antiferromagnetic intermolecular interaction (J2 = 5.0 cm(-1)) dominates at low temperatures, ferromagnetic intramolecular interaction (J1 = -9.0 cm(-1)) have been found between the Ru(III) ion and the coordinated NITpPy.

Liquid-phase characterization of molecular interactions in polyunsaturated and n-fatty acid methyl esters by (1)H low-field nuclear magnetic resonance.

Science.gov (United States)

Meiri, Nitzan; Berman, Paula; Colnago, Luiz Alberto; Moraes, Tiago Bueno; Linder, Charles; Wiesman, Zeev

2015-01-01

To identify and develop the best renewable and low carbon footprint biodiesel substitutes for petroleum diesel, the properties of different biodiesel candidates should be studied and characterized with respect to molecular structures versus biodiesel liquid property relationships. In our previous paper, (1)H low-field nuclear magnetic resonance (LF-NMR) relaxometry was investigated as a tool for studying the liquid-phase molecular packing interactions and morphology of fatty acid methyl esters (FAMEs). The technological potential was demonstrated with oleic acid and methyl oleate standards having similar alkyl chains but different head groups. In the present work, molecular organization versus segmental and translational movements of FAMEs in their pure liquid phase, with different alkyl chain lengths (10-20 carbons) and degrees of unsaturation (0-3 double bonds), were studied with (1)H LF-NMR relaxometry and X-ray, (1)H LF-NMR diffusiometry, and (13)C high-field NMR. Based on density values and X-ray measurements, it was proposed that FAMEs possess a liquid crystal-like order above their melting point, consisting of random liquid crystal aggregates with void spaces between them, whose morphological properties depend on chain length and degree of unsaturation. FAMEs were also found to exhibit different degrees of rotational and translational motions, which were rationalized by chain organization within the clusters, and the degree and type of molecular interactions and temperature effects. At equivalent fixed temperature differences from melting point, saturated FAME molecules were found to have similar translational motion regardless of chain length, expressed by viscosity, self-diffusion coefficients, and spin-spin (T 2) (1)H LF-NMR. T 2 distributions suggest increased alkyl chain rigidity, and reduced temperature response of the peaks' relative contribution with increasing unsaturation is a direct result of the alkyl chain's morphological packing and molecular

SPH Modelling of Sea-ice Pack Dynamics

Science.gov (United States)

Staroszczyk, Ryszard

2017-12-01

The paper is concerned with the problem of sea-ice pack motion and deformation under the action of wind and water currents. Differential equations describing the dynamics of ice, with its very distinct mateFfigrial responses in converging and diverging flows, express the mass and linear momentum balances on the horizontal plane (the free surface of the ocean). These equations are solved by the fully Lagrangian method of smoothed particle hydrodynamics (SPH). Assuming that the ice behaviour can be approximated by a non-linearly viscous rheology, the proposed SPH model has been used to simulate the evolution of a sea-ice pack driven by wind drag stresses. The results of numerical simulations illustrate the evolution of an ice pack, including variations in ice thickness and ice area fraction in space and time. The effects of different initial ice pack configurations and of different conditions assumed at the coast-ice interface are examined. In particular, the SPH model is applied to a pack flow driven by a vortex wind to demonstrate how well the Lagrangian formulation can capture large deformations and displacements of sea ice.

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)

Modi ed strip packing heuristics for the rectangular variable-sized ...

African Journals Online (AJOL)

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 ...

Structural coloration of chitosan coated cellulose fabrics by electrostatic self-assembled poly (styrene-methyl methacrylate-acrylic acid) photonic crystals.

Science.gov (United States)

Yavuz, Gönül; Zille, Andrea; Seventekin, Necdet; Souto, Antonio P

2018-08-01

The structural coloration of a chitosan-coated woven cotton fabric obtained by glutaraldehyde-stabilized deposition of electrostatic self-assembled monodisperse and spherically uniform (250 nm) poly (styrene-methyl methacrylate-acrylic acid) photonic crystal nanospheres (P(St-MMA-AA)) was investigated. Bright iridescent coatings displaying different colors in function of the viewing angle were obtained. The SEM, diffuse reflectance spectroscopy, TGA, DSC and FTIR analyses confirm the presence of structural color and the glutaraldehyde and chitosan ability to provide durable chemical bonding between cotton fabric and photonic crystal (PCs) coating with the highest degradation temperature and the lowest enthalpy. The coatings are characterized by a mixture of face-centered cubic and hexagonal close-packed arrays alternating random packing regions. For the first time a cost-efficient structural coloration with high washing and light fastness using self-assembled P(St-MMA-AA) photonic crystals was successfully developed onto woven cotton fabric using chitosan and/or glutaraldehyde as stabilizing agent opening new strategies for the development of dye-free coloration of textiles. Copyright © 2018 Elsevier Ltd. All rights reserved.

Reference book for design of valve packings, sealing high temperature water

International Nuclear Information System (INIS)

Doubt, G.L.

1976-01-01

Mockups of stuffing boxes for valves in the 1/4 to 1 in. (0.6-2.54cm) pipe size range and ASA 900 and up pressure class were tested to determine how temperature, stuffing box dimensions, packing compressive stress and stem surface finish affect water leak rate, packing friction torque and packing volume loss (creep). One brand of wire-reinforced asbestos braid on graphite-and-asbestos core packing was used in all tests. The theory of leakage through porous media was reviewed with emphasis on application to packed stuffing boxes, and a mathematical framework for relating leakage and packing friction to stuffing box dimensions and compressive stress was developed. The tests gave empirical relationships (1) for leak rate vs temperature, packing compressive stress, stem diameter and packing size, (2) for packing friction torque vs the above variables and (3) for packing creep vs temperature and stress. Packing stress affected leakage far more than any other variable, the leak rate being inversely proportional to stress to the 7.3 power at a packing temperature of 350 deg F (175 deg C). Factors which increase packing compression (density) have a strong reducing effect on leakage and a moderate to zero effect on packing friction torque. Surface finish had no visible effect on leakage, torque or creep. Empirical results and theory have been combined to show how stuffing boxes can be designed for a given leakage rate. Suggestions for decreasing leakage from existing high temperature stuffing boxes are included. (author)

Neutron transmission through pyrolytic graphite crystals

Energy Technology Data Exchange (ETDEWEB)

Adib, M. [Reactor Physics Department NRC, Reactor Physics Division, Nuclear Research Center, Egyptian Atomic Energy Authority, Cairo 13759 (Egypt); Habib, N. [Reactor Physics Department NRC, Reactor Physics Division, Nuclear Research Center, Egyptian Atomic Energy Authority, Cairo 13759 (Egypt)]. E-mail: nadiahabib15@yahoo.com; Fathaalla, M. [Reactor Physics Department NRC, Reactor Physics Division, Nuclear Research Center, Egyptian Atomic Energy Authority, Cairo 13759 (Egypt)

2006-05-15

Calculation of the total cross-section, neutron transmission and removal coefficient of pyrolytic graphite (PG) for thermal neutron energies were carried out using an additive formula. The formula takes into account the variation of thermal diffuse and Bragg scattering cross-sections in terms of PG temperature and mosaic spread for neutron energies in the range 1 meV to 1 eV. A computer code PG has been developed which allow calculations for the graphite in its hexagonal close-packed structure, when its c-direction is parallel with incident neutron beam (parallel orientation). The calculated total neutron cross-sections for PG in parallel orientation at different mosaic spreads were compared with the measured values. An overall agreement is indicated between the formula fits and experimental data at room and liquid nitrogen temperatures. A feasibility study for use of PG crystals as second-order neutron filter is detailed in terms of mosaic spread, optimum thickness and temperature. The calculated removal coefficients of PG crystals show that such crystals are high efficiency second-order filter within neutron energy intervals (4-7 meV) and (10-15 meV)

Temperature-controlled two new Co(II) compounds with distinct topological networks: Syntheses, crystal structures and catalytic properties

Science.gov (United States)

Meng, Qing-Hua; Long, Xu; Liu, Jing-Li; Zhang, Shuan; Zhang, Guang-Hui

2018-04-01

Two new Co(II) coordination compounds, namely [Co2(bptc)(bpp)2]n (1) and [Co(bptc)0.5(bpp)]n (2) (H4bptc = biphenyl-3,3‧,5,5‧-tetracarboxylic acid, bpp = 1,3-di(4-pyridyl)propane), have been hydrothermally synthesized from the same reactants via tuning the reaction temperature. Single crystal X-ray diffraction analyses revealed that both 1 and 2 feature 2D sheet motifs. Topological analyses revealed that compounds 1 and 2 show distinct topological networks. Under the weak Van der Waals interactions, the 2D sheet motifs of compounds 1 and 2 are further packed into 2D→3D interdigitated supramolecular frameworks. Moreover, the two Co(II) compounds show high catalytic activities for degradation of methyl orange (MO) in a Fenten-like process.

Yeast Interacting Proteins Database: YMR125W, YPL178W [Yeast Interacting Proteins Database

Lifescience Database Archive (English)

Full Text Available so contains Sto1p, component of the spliceosomal commitment complex; interacts with Npl3p, possibly to packa...lso contains Sto1p, component of the spliceosomal commitment complex; interacts with Npl3p, possibly to pack

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.

Pack stability in dip faces fitted with scraper conveyors

Energy Technology Data Exchange (ETDEWEB)

Schwartzmann, R

1978-01-01

This paper presents an account of an investigation conducted by CERCHAR, at the request of HBNPC, into the problems of goafside pack stability. Winning method and support and stowing techniques are described. Sets out the study methods used: systematic measurement (by direct or remote means) using an instrument developed by CERCHAR to investigate all aspects of in situ pack behaviour: settling, stresses, pressure on supports, etc. Gives the results of the investigation (tables and graphs) load-bearing capacity of the supports, deformation of the surrounding rock, convergence and stresses in the pack (figures, graphs), resistance of support-timber screen, model of in situ pack behaviour. Detailed conclusions (potential techniques, detailed study, practical improvements in packing techniques) are presented.

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

KAUST Repository

Shi, Dong

2016-04-15

We report the crystal structure and hole-transport mechanism in spiro-OMeTAD [2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene], the dominant hole-transporting material in perovskite and solid-state dye-sensitized solar cells. Despite spiro-OMeTAD’s paramount role in such devices, its crystal structure was unknown because of highly disordered solution-processed films; the hole-transport pathways remained ill-defined and the charge carrier mobilities were low, posing a major 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 calculations enabled us to map spiro-OMeTAD’s intermolecular charge-hopping pathways. Promisingly, single-crystal mobilities were found to exceed their thin-film counterparts by three orders of magnitude. Our findings underscore mesoscale ordering as a key strategy to achieving breakthroughs in hole-transport material engineering of solar cells.

Scandinavian consumer preference for beef steaks packed with or without oxygen.

Science.gov (United States)

Aaslyng, M D; Tørngren, M A; Madsen, N T

2010-07-01

Beef steaks retail-packed with (80% O(2), 20% CO(2)) or without oxygen (either skin-packed or gas-packed (69.6% N(2), 30% CO(2), 0.04% CO or 70% N(2), 30% CO(2))) were compared by consumers in Denmark (n=382), Norway (n=316) and Sweden (n=374). Two pairs of two steaks - one steak packed in a high oxygen atmosphere and one packed without oxygen - were given to the consumers. They were instructed to prepare the steaks at home on two consecutive days, and two persons had to taste each steak. In Denmark, the oxygen-free packing was either gas packing with CO (69.6% N(2), 30% CO(2), 0.04% CO) or without CO (70% N(2), 30% CO(2)), in Norway it was either gas packing with CO (69.6% N(2), 30% CO(2), 0.04% CO) or skin packing, and in Sweden it was either skin packing or gas packing without CO (70% N(2), 30% CO(2)). The meat represented animals that were between 17 and 80 months old (Denmark) and young bulls (Norway and Sweden). Consumers in all three countries clearly preferred steaks packed without oxygen, in terms of overall liking, willingness to pay and their preferred choice of one steak. Furthermore, they preferred the oxygen-free steaks in terms of both overall liking and liking of tenderness, juiciness and flavour. In Sweden, many consumers would pay more than usual for the skin-packed steak, and it was more often chosen as the preferred steak out of the four compared with gas-packed without oxygen. No difference was seen between the two oxygen-free packing methods in Denmark and Norway. Copyright 2010 Elsevier Ltd. All rights reserved.

Polymorph-Dependent Green, Yellow, and Red Emissions of Organic Crystals for Laser Applications.

Science.gov (United States)

Xu, Zhenzhen; Zhang, Zhiwei; Jin, Xue; Liao, Qing; Fu, Hongbing

2017-12-05

Color tuning of organic solid-state luminescent materials remains difficult and time-consuming through conventional chemical synthesis. Herein, we reported highly efficient polymorph-dependent green (P1), yellow (P2), and red (P3) emissions of organic crystals made by the same molecular building blocks of 4-(2-{4-[2-(4-diphenylamino-phenyl)-vinyl]-phenyl}-vinyl)-benzonitrile (DOPVB). Single-crystal X-ray diffraction (XRD) and spectroscopic data reveal that all three polymorphs follow the herringbone packing motif in H-type aggregations. On the one hand, from P1, P2 to P3, the reduced pitch translation along π stacks increases the intermolecular interactions between adjacent molecules, therefore leading to gradually red-shifted emissions from 540, 570 to 614 nm. On the other hand, the edge-to-face arrangement and large roll translations avoid strong π-π overlap, making P1, P2 and P3 highly emissive with record-high solid-state fluorescence quantum yields of 0.60, 0.98, and 0.68, respectively. Furthermore, the optically allowed 0-1 transitions of herringbone H-aggregates of P1, P2 and P3 naturally provide a four-level scheme, enabling green and yellow amplified spontaneous emissions (ASE) with very low thresholds. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

N′-[Bis(benzylsulfanylmethylidene]-4-methoxybenzohydrazide

Directory of Open Access Journals (Sweden)

Jerry P. Jasinski

2010-08-01

Full Text Available In the title compound, C23H22N2O2S2, the dihedral angles between the 4-methoxy-substituted phenyl ring and the other two phenyl rings are 84.4 (4 and 77.7 (1°, respectively, while the dihedral angle between the two phenyl rings is 57.5 (2°. The amino group is not involved in an N—H hydrogen bond. The crystal packing is established by intermolecular C—H...O packing interactions involving a relatively rare weak three-center hydrogen bond between the keto O atom and H atoms of the two nearby phenyl rings, which link the molecules into chains running along the a axis. Additional weak intermolecular hydrogen-bond interactions between the 4-methoxy O atom and one of the phenyl rings and provide added stability to the crystal packing.

Syntheses and structure characterization of ten acid-base hybrid crystals based on imidazole derivatives and mineral acids

Science.gov (United States)

Hu, Kaikai; Deng, Bowen; Jin, Shouwen; Ding, Aihua; Jin, Shide; Zhu, Jin; Zhang, Huan; Wang, Daqi

2018-04-01

Cocrystallization of the imidazole derivatives with a series of mineral acids gave a total of ten hybrid salts with the compositions: [(H2bzm)(Cl)2·3H2O] (1), [(H2bzm)(ClO4)2] (2), [(H2bze)(Cl)2·2H2O] (3), [(H2bze)(Br)2·2H2O] (4), [(H2bzp)(Cl)2·4H2O] (5), [(H2bzp)(Br)2·4H2O] (6), (2-(imidazol-1-yl)-1-phenylethanone): (phosphoric acid) [(Himpeta)+(H2PO4)-] (7), [(H2impd)(Br)2] (8), [(H2impd)(ClO4)2] (9), and [(Hbzml)(Cl)] (10). The ten salts have been characterised by X-ray diffraction analysis, IR, and elemental analysis, and the melting points of all the salts were also reported. And their structural and supramolecular aspects are fully analyzed. The result reveals that among the ten investigated crystals the ring N atoms of the imidazole are protonated when the acids are deprotonated, and the crystal packing is interpreted in terms of the strong charge-assisted classical H-bonds between the NH+ and deprotonated acidic groups. Further analysis of the crystal packing of the salts indicated that a different set of additional CHsbnd O, CH2sbnd O, CHsbnd Cl, CH2sbnd Cl, CHsbnd N, CHsbnd Br, CH2sbnd Br, Osbnd O, O-π, Br-π, CH-π, and π-π associations contribute to the stabilization and expansion of the total high-dimensional frameworks. For the coexistence of the various weak nonbonding interactions these structures adopted homo or hetero supramolecular synthons or both. Some classical supramolecular synthons, such as R21(7), R22(7), R22(8), and R42(8), usually observed in the organic solids, were again shown to be involved in constructing some of these H-bonding networks.

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...

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.

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

Crystal field influence on vibration spectra: anhydrous uranyl chloride and dihydroxodiuranyl chloride tetrahydrate

International Nuclear Information System (INIS)

Perrin, Andre; Caillet, Paul

1976-01-01

Vibrational spectra of anhydrous uranyl chloride UO 2 Cl 2 and so called basic uranyl chloride: dihydroxodiuranyl chloride tetrahydrate /UO 2 (OH) 2 UO 2 /Cl 2 (H 2 O) 4 are reported. Factor group method analysis leads for the first time to complete and comprehensive interpretation of their spectra. Two extreme examples of crystal field influence on vibrational spectra are pointed out: for UO 2 Cl 2 , one is unable to explain spectra without taking into account all the elements of primitive crystalline cell, whilst for dihydroxodiuranyl dichloride tetrahydrate the crystal packing has very little effect on vibrational spectra [fr

Multilayer DNA Origami Packed on Hexagonal and Hybrid Lattices

DEFF Research Database (Denmark)

Ke, Yonggang; Voigt, Niels Vinther; 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 resolution of spatial addressing than has been shown previously. We also demonstrate hybrid multilayer...... DNA origami with honeycomb-lattice, square-lattice, and hexagonal-lattice packing of helices all in one design. The availability of hexagonal close-packing of helices extends our ability to build complex structures using DNA nanotechnology....

Multilayer DNA origami packed on hexagonal and hybrid lattices.

Science.gov (United States)

Ke, Yonggang; Voigt, Niels V; Gothelf, Kurt V; Shih, William M

2012-01-25

"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 resolution of spatial addressing than has been shown previously. We also demonstrate hybrid multilayer DNA origami with honeycomb-lattice, square-lattice, and hexagonal-lattice packing of helices all in one design. The availability of hexagonal close-packing of helices extends our ability to build complex structures using DNA nanotechnology. © 2011 American Chemical Society

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

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).

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).

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)

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

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...

Duration of Nasal Packs in the Management of Epistaxis

International Nuclear Information System (INIS)

Kundi, N. A.; Raza, M.

2015-01-01

Objective:To compare the efficacy of nasal packs for 12 and 24 hours in the management of epistaxis. Study Design: Quasi experimental study. Place and Duration of Study: Combined Military Hospital, Nowshera and Heavy Industries Taxilla Hospital, from October 2012 to April 2013. Methodology: A total of 60 patients presenting with epistaxis were selected and were divided into two groups of 30 patients each. Patients in both the groups were managed by nasal packs. In group-A packs were removed after 12 hours while in group-B after 24 hours. Symptoms of headache, lacrimation and recurrence of bleeding were recorded. SPSS 20 was used for data analysis and p-value less than 0.01 was considered significant. Results: There was significant difference for headache between removal of nasal packs after 12 hours and 24 hours (p < 0.001). There was significant difference for excessive lacrimation at 12 and 24 hours (p = 0.001). No significant difference was observed for recurrence of bleed when nasal packs were removed at 12 and 24 hours (p = 0.317). Conclusion: Duration in removal of nasal packs after 12 or 24 hours made a difference in the management of epistaxis. Symptoms of headache and excessive lacrimation were significantly higher when nasal packs were removed after 24 hours. It is recommended that patient could be managed with lesser duration of packs after episode of epistaxis to avoid inconvenience. (author)

Effect of packing fraction variations on reactivity in pebble-bed reactor

International Nuclear Information System (INIS)

Snoj, L.; Ravnik, M.

2004-01-01

The pebble-bed reactor (PBR) core consists of large number of randomly packed spherical fuel elements. The effect of fuel element packing density variations on multiplication factor in a typical PBR is studied using WIMS code. It is observed that at normal conditions the k-eff increases with packing fraction. Effects of secondary coolant ingress (water or molten lead) in the core at accidental conditions are studied at various packing densities. The effect of water ingress on reactivity depends strongly on water density and packing fraction and is prevailingly positive, while the lead ingress reduces multiplication factor regardless of lead effective density and packing fraction. Both effects are stronger at lower packing fractions. (author)

Crystal structure of 2-cyano-1-methylpyridinium bromide

Directory of Open Access Journals (Sweden)

Vu D. Nguyen

2015-11-01

Full Text Available In the title molecular salt, C7H7N2+·Br−, all the non-H atoms lie on crystallographic mirror planes. The packing consists of (010 cation–anion layers, with the cations forming dimeric units via very weak pairwise C—H...N interactions. Weak C—H...Br interactions link the cations to the anions.

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