Coordination properties of warfarin towards Pr(III) predicted from DFT and FT-IR studies

International Nuclear Information System (INIS)

Mihaylov, Tz.; Trendafilova, N.; Georgieva, I.; Kostova, I.

2010-01-01

Graphical abstract: The coordination behavior of warfarin towards Pr(III) in Pr(L) 3 .5H 2 O complex (L - warfarin) is investigated through molecular modeling at B3LYP/6-31G(d,p) level and consequent exhaustive comparative vibrational analysis of the ligand and the complex. The calculations predicted that the ligand binds to the metal through the deprotonated enol group and the keto C=O group in pseudo-octahedral polyhedron. The simulated vibrational spectrum of the model complex proposed is in excellent agreement with the experimental one. - Abstract: The coordination behavior of warfarin towards Pr(III) in Pr(L) 3 .5H 2 O complex (L - warfarin) is investigated through molecular modeling at B3LYP/6-31G(d,p) level and consequent exhaustive comparative vibrational analysis of the ligand and the complex. The calculated NPA charges, Fukui functions and MEP values of the anionic ligand in solution pointed out that the oxygen atoms of the deprotonated hydroxyl and the coumarin carbonyl groups are the most probable reactive sites upon coordination. The metal-ligand binding mode of warfarin is predicted through molecular modeling and energy estimation of different Pr(III)-warfarin structures. In the most stable model structure, the ligand-metal binding is realized through the oxygen of the deprotonated OH group and the oxygen of the keto C=O group in pseudo-octahedral polyhedron. The suggested metal-ligand binding mode is confirmed by comparative vibrational analysis of the free ligand and various model structures with different metal-ligand binding modes.

Coordination properties of warfarin towards Pr(III) predicted from DFT and FT-IR studies

Energy Technology Data Exchange (ETDEWEB)

Mihaylov, Tz., E-mail: tzmihay@svr.igic.bas.bg [Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia (Bulgaria); Trendafilova, N.; Georgieva, I. [Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia (Bulgaria); Kostova, I., E-mail: irenakostova@yahoo.com [Department of Chemistry, Faculty of Pharmacy, Medical University, Sofia (Bulgaria)

2010-08-23

Graphical abstract: The coordination behavior of warfarin towards Pr(III) in Pr(L){sub 3}.5H{sub 2}O complex (L - warfarin) is investigated through molecular modeling at B3LYP/6-31G(d,p) level and consequent exhaustive comparative vibrational analysis of the ligand and the complex. The calculations predicted that the ligand binds to the metal through the deprotonated enol group and the keto C=O group in pseudo-octahedral polyhedron. The simulated vibrational spectrum of the model complex proposed is in excellent agreement with the experimental one. - Abstract: The coordination behavior of warfarin towards Pr(III) in Pr(L){sub 3}.5H{sub 2}O complex (L - warfarin) is investigated through molecular modeling at B3LYP/6-31G(d,p) level and consequent exhaustive comparative vibrational analysis of the ligand and the complex. The calculated NPA charges, Fukui functions and MEP values of the anionic ligand in solution pointed out that the oxygen atoms of the deprotonated hydroxyl and the coumarin carbonyl groups are the most probable reactive sites upon coordination. The metal-ligand binding mode of warfarin is predicted through molecular modeling and energy estimation of different Pr(III)-warfarin structures. In the most stable model structure, the ligand-metal binding is realized through the oxygen of the deprotonated OH group and the oxygen of the keto C=O group in pseudo-octahedral polyhedron. The suggested metal-ligand binding mode is confirmed by comparative vibrational analysis of the free ligand and various model structures with different metal-ligand binding modes.

Hydrothermal synthesis and characterization of a binuclear complex and a coordination

Directory of Open Access Journals (Sweden)

Reza Mohamadinasab

2010-06-01

Full Text Available Two new copper complexes [(bipy(pydcCu(μ-OCO-pydcCu(bipy(H2O].3.5H¬2O (1 and {[(μ2-C2O4(2,2'-bipyCu].2H2O}n (2 (pydcH2 = pyridine-2,6-dicarboxylilic acid, bipy = 2,2'-bipyridine have been hydrothermally synthesized. Both complexes were characterized by IR spectroscopy, elemental analysis and single crystal X-ray diffraction studies. Complex 1 consists of two independent neutral molecules. In every moiety, metal ion center is in a distorted octahedral geometry. Coordination polymer (2 has been prepared from the reaction of bis-(cyclohexanone-oxal-dihydrazone,2,2'-bipyridine and Cu(NO32 in basic solution and under hydrothermal condition. The results showed that the bis-(cyclohexanone-oxal-dihydrazone was converted to oxalate ion under heating and basic pH. Each metal ion center in 2 is in a distorted octahedral geometry and is coordinated by four oxygen atoms of two bridged oxalate ions and two nitrogen atoms of 2,2'-bipyridine molecules. In the crystal structure of 2, some H-bonds and π-π interaction cause formation of a 3D network.

Coordination diversity of new mononucleating hydrazone in 3d metal complexes: Synthesis, characterization and structural studies

Directory of Open Access Journals (Sweden)

RAJESH S. BALIGAR

2006-12-01

Full Text Available The mononucleating hydrazone ligand LH3, a condensation product of salicyloylhydrazine and (2-formylphenoxyacetic acid, was synthesized and its coordination behavior with first row transition metal(II ions was investigated by isolating and elucidating the structure of the complexes using elemental analysis, conductivity and magnetic susceptibility measurements, as well as IR, 1H-NMR, electronic and EPR spectral techniques. The ligand forms mononuclear metal(II complexes of the type [CoLH(H2O2], [NiLH(H2O2, [CuLH] and [ZnLH]. The ligand field parameters, Dq, B and b values, in the case of the cobalt and nickel complexes support not only the octahedral geometry around the metal ion, but also imply the covalent nature of the bonding in the complexes. The EPR study revealed the presence of a spin exchange interaction in the solid copper complex and the covalent nature of the bonding. The 1H-NMR study of the zinc(II complex indicated the non-involvement of the COOH group in the coordination. The physico-chemical study supports for the presence of octahedral geometry around cobalt(II, nickel(II and tetrahedral geometry around copper(II and zinc(II ions.

Lossless Geometry Compression Through Changing 3D Coordinates into 1D

Directory of Open Access Journals (Sweden)

Yongkui Liu

2013-08-01

Full Text Available A method of lossless geometry compression on the coordinates of the vertexes for grid model is presented. First, the 3D coordinates are pre-processed to be transformed into a specific form. Then these 3D coordinates are changed into 1D data by making the three coordinates of a vertex represented by only a position number, which is made of a large integer. To minimize the integers, they are sorted and the differences between two adjacent vertexes are stored in a vertex table. In addition to the technique of geometry compression on coordinates, an improved method for storing the compressed topological data in a facet table is proposed to make the method more complete and efficient. The experimental results show that the proposed method has a better compression rate than the latest method of lossless geometry compression, the Isenburg-Lindstrom-Snoeyink method. The theoretical analysis and the experiment results also show that the important decompression time of the new method is short. Though the new method is explained in the case of a triangular grid, it can also be used in other forms of grid model.

and cobalt(III) octahedral monomer complexes: Synthesis and ...

Indian Academy of Sciences (India)

In compound 2 the central cobalt is in +3 oxidation state while `in' compound 2, the nickel ion is in +2 oxidation state. The two complexes are isostructural with octahedral coordination environment exhibiting helical twist topology. They also display strong H-bonding as well as CH- interactions to generate 1D chain.

Pseudo-Riemannian Novikov algebras

Energy Technology Data Exchange (ETDEWEB)

Chen Zhiqi; Zhu Fuhai [School of Mathematical Sciences and LPMC, Nankai University, Tianjin 300071 (China)], E-mail: chenzhiqi@nankai.edu.cn, E-mail: zhufuhai@nankai.edu.cn

2008-08-08

Novikov algebras were introduced in connection with the Poisson brackets of hydrodynamic-type and Hamiltonian operators in formal variational calculus. Pseudo-Riemannian Novikov algebras denote Novikov algebras with non-degenerate invariant symmetric bilinear forms. In this paper, we find that there is a remarkable geometry on pseudo-Riemannian Novikov algebras, and give a special class of pseudo-Riemannian Novikov algebras.

Probing near-normally propagating bulk acoustic waves using pseudo-reflection geometry Brillouin spectroscopy

Science.gov (United States)

Parsons, L. C.; Andrews, G. T.

2012-09-01

Pseudo-reflection geometry Brillouin spectroscopy can be used to probe acoustic wave dispersion approximately along the surface normal of a material system while avoiding the difficulties associated with specularly reflected light encountered in an ideal reflection configuration. As an example of its application, we show analytically that it can be used to determine both the refractive index and bulk acoustic mode velocities of optically-isotropic non-metallic materials and confirm the utility of the approach via a series of experiments on fused quartz, gallium phosphide, water, and porous silicon films.

Structure determination of feline calicivirus virus-like particles in the context of a pseudo-octahedral arrangement.

Directory of Open Access Journals (Sweden)

Wim P Burmeister

Full Text Available The vesivirus feline calicivirus (FCV is a positive strand RNA virus encapsidated by an icosahedral T=3 shell formed by the viral VP1 protein. Upon its expression in the insect cell - baculovirus system in the context of vaccine development, two types of virus-like particles (VLPs were formed, a majority built of 60 subunits (T=1 and a minority probably built of 180 subunits (T=3. The structure of the small particles was determined by x-ray crystallography at 0.8 nm resolution helped by cryo-electron microscopy in order to understand their formation. Cubic crystals belonged to space group P213. Their self-rotation function showed the presence of an octahedral pseudo-symmetry similar to the one described previously by Agerbandje and co-workers for human parvovirus VLPs. The crystal structure could be solved starting from the published VP1 structure in the context of the T=3 viral capsid. In contrast to viral capsids, where the capsomers are interlocked by the exchange of the N-terminal arm (NTA domain, this domain is disordered in the T=1 capsid of the VLPs. Furthermore it is prone to proteolytic cleavage. The relative orientation of P (protrusion and S (shell domains is alerted so as to fit VP1 to the smaller T=1 particle whereas the intermolecular contacts around 2-fold, 3-fold and 5-fold axes are conserved. By consequence the surface of the VLP is very similar compared to the viral capsid and suggests a similar antigenicity. The knowledge of the structure of the VLPs will help to improve their stability, in respect to a use for vaccination.

Crystal structure of diaquabis(7-diethylamino-3-formyl-2-oxo-2H-chromen-4-olato-κ2O3,O4zinc(II dimethyl sulfoxide disolvate

Directory of Open Access Journals (Sweden)

Aaron B. Davis

2016-07-01

Full Text Available The structure of the title coordination complex, [Zn(C14H14NO42(H2O2]·2C2H6OS, shows that the ZnII cation adopts an octahedral geometry and lies on an inversion center. Two organic ligands occupy the equatorial positions of the coordination sphere, forming a chelate ring motif via the O atom on the formyl group and another O atom of the carbonyl group (a pseudo-β-diketone motif. Two water molecules occupy the remaining coordination sites of the ZnII cation in the axial positions. The water molecules are each hydrogen bonded to a single dimethyl sulfoxide molecule that has been entrapped in the crystal lattice.

''114''-type nitrides LnAl(Si{sub 4-x}Al{sub x})N{sub 7}O{sub δ} with unusual [AlN{sub 6}] octahedral coordination

Energy Technology Data Exchange (ETDEWEB)

Huang, Saifang; Ouyang, Xin [School of Materials Science and Technology, China University of Geosciences, Beijing (China); Department of Chemical and Materials Engineering, University of Auckland (New Zealand); Huang, Zhaohui; Fang, Minghao; Liu, Yan-gai [School of Materials Science and Technology, China University of Geosciences, Beijing (China); Cao, Peng; Gao, Wei [Department of Chemical and Materials Engineering, University of Auckland (New Zealand); Zujovic, Zoran; Soehnel, Tilo [School of Chemical Sciences, University of Auckland (New Zealand); Price, Jason R. [Australian Synchrotron, Clayton, VIC (Australia); Avdeev, Maxim [Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW (Australia); Que, Meidan [School of Electronic and Information Engineering, Xi' an Jiaotong University (China); Suzuki, Furitsu; Kido, Tsuyoshi; Kaji, Hironori [Institute for Chemical Research, Kyoto University (Japan)

2017-03-27

Aluminum-nitrogen six-fold octahedral coordination, [AlN{sub 6}], is unusual and has only been seen in the high-pressure rocksalt-type aluminum nitride or some complex compounds. Herein we report novel nitrides LnAl(Si{sub 4-x}Al{sub x})N{sub 7}O{sub δ} (Ln=La, Sm), the first inorganic compounds with [AlN{sub 6}] coordination prepared via non-high-pressure synthesis. Structure refinements of neutron powder diffraction and single-crystal X-ray diffraction data show that these compounds crystallize in the hexagonal Swedenborgite structure type with P6{sub 3}mc symmetry where Ln and Al atoms locate in anticuboctahedral and octahedral interstitials, respectively, between the triangular and Kagome layers of [SiN{sub 4}] tetrahedra. Solid-state NMR data of high-purity La-114 powders confirm the unusual [AlN{sub 6}] coordination. These compounds are the first examples of the ''33-114'' sub-type in the ''114'' family. The additional site for over-stoichiometric oxygen in the structure of 114-type compounds was also identified. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Conformal maps between pseudo-Finsler spaces

Science.gov (United States)

Voicu, Nicoleta

The paper aims to initiate a systematic study of conformal mappings between Finsler spacetimes and, more generally, between pseudo-Finsler spaces. This is done by extending several results in pseudo-Riemannian geometry which are necessary for field-theoretical applications and by proposing a technique that reduces some problems involving pseudo-Finslerian conformal vector fields to their pseudo-Riemannian counterparts. Also, we point out, by constructing classes of examples, that conformal groups of flat (locally Minkowskian) pseudo-Finsler spaces can be much richer than both flat Finslerian and pseudo-Euclidean conformal groups.

Correlation between the Stereochemistry and Bioactivity in Octahedral Rhodium Prolinato Complexes.

Science.gov (United States)

Rajaratnam, Rajathees; Martin, Elisabeth K; Dörr, Markus; Harms, Klaus; Casini, Angela; Meggers, Eric

2015-08-17

Controlling the relative and absolute configuration of octahedral metal complexes constitutes a key challenge that needs to be overcome in order to fully exploit the structural properties of octahedral metal complexes for applications in the fields of catalysis, materials sciences, and life sciences. Herein, we describe the application of a proline-based chiral tridentate ligand to decisively control the coordination mode of an octahedral rhodium(III) complex. We demonstrate the mirror-like relationship of synthesized enantiomers and differences between diastereomers. Further, we demonstrate, using the established pyridocarbazole pharmacophore ligand as part of the organometallic complexes, the importance of the relative and absolute stereochemistry at the metal toward chiral environments like protein kinases. Protein kinase profiling and inhibition data confirm that the proline-based enantiopure rhodium(III) complexes, despite having all of the same constitution, differ strongly in their selectivity properties despite their unmistakably mutual origin. Moreover, two exemplary compounds have been shown to induce different toxic effects in an ex vivo rat liver model.

Stabilizing embedology: Geometry-preserving delay-coordinate maps

Science.gov (United States)

Eftekhari, Armin; Yap, Han Lun; Wakin, Michael B.; Rozell, Christopher J.

2018-02-01

Delay-coordinate mapping is an effective and widely used technique for reconstructing and analyzing the dynamics of a nonlinear system based on time-series outputs. The efficacy of delay-coordinate mapping has long been supported by Takens' embedding theorem, which guarantees that delay-coordinate maps use the time-series output to provide a reconstruction of the hidden state space that is a one-to-one embedding of the system's attractor. While this topological guarantee ensures that distinct points in the reconstruction correspond to distinct points in the original state space, it does not characterize the quality of this embedding or illuminate how the specific parameters affect the reconstruction. In this paper, we extend Takens' result by establishing conditions under which delay-coordinate mapping is guaranteed to provide a stable embedding of a system's attractor. Beyond only preserving the attractor topology, a stable embedding preserves the attractor geometry by ensuring that distances between points in the state space are approximately preserved. In particular, we find that delay-coordinate mapping stably embeds an attractor of a dynamical system if the stable rank of the system is large enough to be proportional to the dimension of the attractor. The stable rank reflects the relation between the sampling interval and the number of delays in delay-coordinate mapping. Our theoretical findings give guidance to choosing system parameters, echoing the tradeoff between irrelevancy and redundancy that has been heuristically investigated in the literature. Our initial result is stated for attractors that are smooth submanifolds of Euclidean space, with extensions provided for the case of strange attractors.

Progress in octahedral spherical hohlraum study

Directory of Open Access Journals (Sweden)

Ke Lan

2016-01-01

Full Text Available In this paper, we give a review of our theoretical and experimental progress in octahedral spherical hohlraum study. From our theoretical study, the octahedral spherical hohlraums with 6 Laser Entrance Holes (LEHs of octahedral symmetry have robust high symmetry during the capsule implosion at hohlraum-to-capsule radius ratio larger than 3.7. In addition, the octahedral spherical hohlraums also have potential superiority on low backscattering without supplementary technology. We studied the laser arrangement and constraints of the octahedral spherical hohlraums, and gave a design on the laser arrangement for ignition octahedral hohlraums. As a result, the injection angle of laser beams of 50°–60° was proposed as the optimum candidate range for the octahedral spherical hohlraums. We proposed a novel octahedral spherical hohlraum with cylindrical LEHs and LEH shields, in order to increase the laser coupling efficiency and improve the capsule symmetry and to mitigate the influence of the wall blowoff on laser transport. We studied on the sensitivity of the octahedral spherical hohlraums to random errors and compared the sensitivity among the octahedral spherical hohlraums, the rugby hohlraums and the cylindrical hohlraums, and the results show that the octahedral spherical hohlraums are robust to these random errors while the cylindrical hohlraums are the most sensitive. Up till to now, we have carried out three experiments on the spherical hohlraum with 2 LEHs on Shenguang(SG laser facilities, including demonstration of improving laser transport by using the cylindrical LEHs in the spherical hohlraums, spherical hohlraum energetics on the SGIII prototype laser facility, and comparisons of laser plasma instabilities between the spherical hohlraums and the cylindrical hohlraums on the SGIII laser facility.

Anion-Dependent Exocyclic Mercury(II) Coordination Polymers of Bis-dithiamacrocycle

Energy Technology Data Exchange (ETDEWEB)

Siewe, Arlette Deukam; Kim, Seul Gi; Choi, Kyu Seong [Kyungnam University, Changwon (Korea, Republic of); Lee, Shim Sung [Gyeongsang National University, Jinju (Korea, Republic of)

2014-09-15

Synthesis and structural characterization of mercury(II) halides and perchlorate complexes of bis-OS{sub 2}-Synthesis and structural characterization of mercury(II) halides and perchlorate complexes of bis-OS{sub 2}- macrocycle (L) are reported. L reacts with mercury(II) chloride and bromide to yield an isostructural 2D coordination polymers with type [Hg(L)X{sub 2}]n (1: X = Cl and 2: X = Br). In 1, each Hg atom which lies outside the cavity is six-coordinate with a distorted octahedral geometry, being bound to four adjacent ligands via monodentate Hg-S bonds and two remaining sites are occupied by two terminal chlorido ligands to form a fishnet-like 2D structure. When reacting with mercury(II) iodide, L afforded a 1D coordination polymer [Hg{sub 2}(L)I{sub 4}]·CHCl{sub 3}n in which each exocyclic Hg atom is four-coordinate, being bound to two sulfur donors from different ligands doubly bridging the ligand molecules in a head-to-tail mode. The coordination sphere in 3 is completed by two iodo terminal ligands, adopting a distorted tetrahedral geometry. On reacting with mercury(II) perchlorate, L forms solvent-coordinated 1D coordination polymer ([Hg{sub 2}(L)(DMF){sub 6}](ClO{sub 4}){sub 4}·2DMF)n instead of the anion-coordination. In 4, the Hg atom is five-coordinate, being bound to two sulfur donors from two different ligands doubly bridging the ligand molecules in a side-by-side mode to form a ribbon-like 1D structure.. The three remaining coordination sites in 4 are completed by three DMF molecules in a monodentate manner. Consequently, the different structures and connectivity patterns for the observed exocyclic coordination polymers depending on the anions used are influenced not only by the coordination ability of the anions but also by anion sizes macrocycle (L) are reported. L reacts with mercury(II) chloride and bromide to yield an isostructural 2D coordination polymers with type [Hg(L)X{sub 2}]n (1: X = Cl and 2: X = Br). In 1, each Hg atom which lies

Identification of different coordination geometries by XAFS in copper(II) complexes with trimesic acid

Science.gov (United States)

Gaur, A.; Klysubun, W.; Soni, Balram; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

2016-10-01

X-ray absorption spectroscopy (XAS) is very useful in revealing the information about geometric and electronic structure of a transition-metal absorber and thus commonly used for determination of metal-ligand coordination. But XAFS analysis becomes difficult if differently coordinated metal centers are present in a system. In the present investigation, existence of distinct coordination geometries around metal centres have been studied by XAFS in a series of trimesic acid Cu(II) complexes. The complexes studied are: Cu3(tma)2(im)6 8H2O (1), Cu3(tma)2(mim)6 17H2O (2), Cu3(tma)2(tmen)3 8.5H2O (3), Cu3(tma) (pmd)3 6H2O (ClO4)3 (4) and Cu3(tma)2 3H2O (5). These complexes have not only Cu metal centres with different coordination but in complexes 1-3, there are multiple coordination geometries present around Cu centres. Using XANES spectra, different coordination geometries present in these complexes have been identified. The variation observed in the pre-edge features and edge features have been correlated with the distortion of the specific coordination environment around Cu centres in the complexes. XANES spectra have been calculated for the distinct metal centres present in the complexes by employing ab-initio calculations. These individual spectra have been used to resolve the spectral contribution of the Cu centres to the particular XANES features exhibited by the experimental spectra of the multinuclear complexes. Also, the variation in the 4p density of states have been calculated for the different Cu centres and then correlated with the features originated from corresponding coordination of Cu. Thus, these spectral features have been successfully utilized to detect the presence of the discrete metal centres in a system. The inferences about the coordination geometry have been supported by EXAFS analysis which has been used to determine the structural parameters for these complexes.

Observations on the Darboux coordinates for rigid special geometry

CERN Document Server

Ferrara, Sergio; Ferrara, Sergio; Macia, Oscar

2006-01-01

We exploit some relations which exist when (rigid) special geometry is formulated in real symplectic special coordinates $P^I=(p^\\Lambda,q_\\Lambda), I=1,...,2n$. The central role of the real $2n\\times 2n$ matrix $M(\\Re \\mathcal{F},\\Im \\mathcal{F})$, where $\\mathcal{F} = \\partial_\\Lambda\\partial_\\Sigma F$ and $F$ is the holomorphic prepotential, is elucidated in the real formalism. The property $M\\Omega M=\\Omega$ with $\\Omega$ being the invariant symplectic form is used to prove several identities in the Darboux formulation. In this setting the matrix $M$ coincides with the (negative of the) Hessian matrix $H(S)=\\frac{\\partial^2 S}{\\partial P^I\\partial P^J}$ of a certain hamiltonian real function $S(P)$, which also provides the metric of the special K\\"ahler manifold. When $S(P)=S(U+\\bar U)$ is regarded as a "K\\"ahler potential'' of a complex manifold with coordinates $U^I=\\frac12(P^I+iZ^I)$, then it provides a K\\"ahler metric of an hyperk\\"ahler manifold which describes the hypermultiplet geometry obtained by...

An Unusual Pseudo-Coordination Polymer of Dithia-18-Crown-6 with Heavy Metal

International Nuclear Information System (INIS)

Kang, Gyeongchan; Park, Inhyeok; Lee, Shimsung

2012-01-01

The assembly reactions of 1,10-dithia-18-crown-6 (L) with mercury(II) and/or cadmium(II) salts provide metallosupramolecules with the unusual arrangement due to the formation of the mercury(II) halides (chloride and iodide) clusters which locate outside the macrocyclic cavity. In the reaction with mercury(II) chloride, we were able to isolate the 1D pseudo-coordination polymer 1 which resembles the ivy leaves. In 1, it is considered that the 1D zigzag array of Hg-Cl-Hg-Cl chain as a leaf-stem and the macrocyclic complexes as leaves. While, from the reaction of mercury(II) iodide and cadmium(II) iodide mixture, the discrete complex 2 with two macrocyclic cadmium(II) complex cation parts and one mercury(II) iodide cluster anion part was isolated. In both cases, each metal center is seven-coordinate, being bound to all the donors of L, with its seventh site being occupied by one halide atom, adopting a distorted monocapped trigonal prism

An Unusual Pseudo-Coordination Polymer of Dithia-18-Crown-6 with Heavy Metal

Energy Technology Data Exchange (ETDEWEB)

Kang, Gyeongchan [Yeosu High School, Yeosu (Korea, Republic of); Park, Inhyeok; Lee, Shimsung [Gyeongsang National Univ., Jinju (Korea, Republic of)

2012-11-15

The assembly reactions of 1,10-dithia-18-crown-6 (L) with mercury(II) and/or cadmium(II) salts provide metallosupramolecules with the unusual arrangement due to the formation of the mercury(II) halides (chloride and iodide) clusters which locate outside the macrocyclic cavity. In the reaction with mercury(II) chloride, we were able to isolate the 1D pseudo-coordination polymer 1 which resembles the ivy leaves. In 1, it is considered that the 1D zigzag array of Hg-Cl-Hg-Cl chain as a leaf-stem and the macrocyclic complexes as leaves. While, from the reaction of mercury(II) iodide and cadmium(II) iodide mixture, the discrete complex 2 with two macrocyclic cadmium(II) complex cation parts and one mercury(II) iodide cluster anion part was isolated. In both cases, each metal center is seven-coordinate, being bound to all the donors of L, with its seventh site being occupied by one halide atom, adopting a distorted monocapped trigonal prism.

Three-Dimensional Cadmium(II Cyanide Coordination Polymers with Ethoxy-, Butoxy- and Hexyloxy-ethanol

Directory of Open Access Journals (Sweden)

Takeshi Kawasaki

2016-08-01

Full Text Available The three novel cadmium(II cyanide coordination polymers with alkoxyethanols, [Cd(CN2(C2H5OCH2CH2OH]n (I, [{Cd(CN2(C4H9OCH2CH2OH}3{Cd(CN2}]n (II and [{Cd(CN2(H2O2}{Cd(CN2}3·2(C6H13OCH2CH2OH]n (III, were synthesized and charcterized by structural determination. Three complexes have three-dimensional Cd(CN2 frameworks; I has distorted tridymite-like structure, and, II and III have zeolite-like structures. The cavities of Cd(CN2 frameworks of the complexes are occupied by the alkoxyethanol molecules. In I and II, hydroxyl oxygen atoms of alkoxyethanol molecules coordinate to the Cd(II ions, and the Cd(II ions exhibit slightly distort trigonal-bipyramidal coordination geometry. In II, there is also tetrahedral Cd(II ion which is coordinated by only the four cyanides. The hydroxyl oxygen atoms of alkoxyethanol connects etheric oxygen atoms of the neighboring alkoxyethanol by hydrogen bond in I and II. In III, hexyloxyethanol molecules do not coordinate to the Cd(II ions, and two water molecules coordnate to the octahedral Cd(II ions. The framework in III contains octahedral Cd(II and tetrahedral Cd(II in a 1:3 ratio. The Cd(CN2 framework structures depended on the difference of alkyl chain for alkoxyethanol molecules.

Amorphous chalcogenides as random octahedrally bonded solids: I. Implications for the first sharp diffraction peak, photodarkening, and Boson peak

Science.gov (United States)

Lukyanov, Alexey; Lubchenko, Vassiliy

2017-09-01

We develop a computationally efficient algorithm for generating high-quality structures for amorphous materials exhibiting distorted octahedral coordination. The computationally costly step of equilibrating the simulated melt is relegated to a much more efficient procedure, viz., generation of a random close-packed structure, which is subsequently used to generate parent structures for octahedrally bonded amorphous solids. The sites of the so-obtained lattice are populated by atoms and vacancies according to the desired stoichiometry while allowing one to control the number of homo-nuclear and hetero-nuclear bonds and, hence, effects of the mixing entropy. The resulting parent structure is geometrically optimized using quantum-chemical force fields; by varying the extent of geometric optimization of the parent structure, one can partially control the degree of octahedrality in local coordination and the strength of secondary bonding. The present methodology is applied to the archetypal chalcogenide alloys AsxSe1-x. We find that local coordination in these alloys interpolates between octahedral and tetrahedral bonding but in a non-obvious way; it exhibits bonding motifs that are not characteristic of either extreme. We consistently recover the first sharp diffraction peak (FSDP) in our structures and argue that the corresponding mid-range order stems from the charge density wave formed by regions housing covalent and weak, secondary interactions. The number of secondary interactions is determined by a delicate interplay between octahedrality and tetrahedrality in the covalent bonding; many of these interactions are homonuclear. The present results are consistent with the experimentally observed dependence of the FSDP on arsenic content, pressure, and temperature and its correlation with photodarkening and the Boson peak. They also suggest that the position of the FSDP can be used to infer the effective particle size relevant for the configurational equilibration in

Applications of Affine and Weyl geometry

CERN Document Server

García-Río, Eduardo; Nikcevic, Stana

2013-01-01

Pseudo-Riemannian geometry is, to a large extent, the study of the Levi-Civita connection, which is the unique torsion-free connection compatible with the metric structure. There are, however, other affine connections which arise in different contexts, such as conformal geometry, contact structures, Weyl structures, and almost Hermitian geometry. In this book, we reverse this point of view and instead associate an auxiliary pseudo-Riemannian structure of neutral signature to certain affine connections and use this correspondence to study both geometries. We examine Walker structures, Riemannia

Higher-order Jordan Osserman pseudo-Riemannian manifolds

International Nuclear Information System (INIS)

Gilkey, Peter B; Ivanova, Raina; Zhang Tan

2002-01-01

We study the higher-order Jacobi operator in pseudo-Riemannian geometry. We exhibit a family of manifolds so that this operator has constant Jordan normal form on the Grassmannian of subspaces of signature (r, s) for certain values of (r, s). These pseudo-Riemannian manifolds are new and non-trivial examples of higher-order Osserman manifolds

Higher-order Jordan Osserman pseudo-Riemannian manifolds

Energy Technology Data Exchange (ETDEWEB)

Gilkey, Peter B [Mathematics Department, University of Oregon, Eugene, OR 97403 (United States); Ivanova, Raina [Mathematics Department, University of Hawaii - Hilo, 200 W Kawili St, Hilo, HI 96720 (United States); Zhang Tan [Department of Mathematics and Statistics, Murray State University, Murray, KY 42071 (United States)

2002-09-07

We study the higher-order Jacobi operator in pseudo-Riemannian geometry. We exhibit a family of manifolds so that this operator has constant Jordan normal form on the Grassmannian of subspaces of signature (r, s) for certain values of (r, s). These pseudo-Riemannian manifolds are new and non-trivial examples of higher-order Osserman manifolds.

Determination of formal redox potentials in aqueous solution of copper(II) complexes with ligands having nitrogen and oxygen donor atoms and comparison with their EPR and UV-Vis spectral features.

Science.gov (United States)

Tabbì, Giovanni; Giuffrida, Alessandro; Bonomo, Raffaele P

2013-11-01

Formal redox potentials in aqueous solution were determined for copper(II) complexes with ligands having oxygen and nitrogen as donor atoms. All the chosen copper(II) complexes have well-known stereochemistries (pseudo-octahedral, square planar, square-based pyramidal, trigonal bipyramidal or tetrahedral) as witnessed by their reported spectroscopic, EPR and UV-visible (UV-Vis) features, so that a rough correlation between the measured redox potential and the typical geometrical arrangement of the copper(II) complex could be established. Negative values have been obtained for copper(II) complexes in tetragonally elongated pseudo-octahedral geometries, when measured against Ag/AgCl reference electrode. Copper(II) complexes in tetrahedral environments (or flattened tetrahedral geometries) show positive redox potential values. There is a region, always in the field of negative redox potentials which groups the copper(II) complexes exhibiting square-based pyramidal arrangements. Therefore, it is suggested that a measurement of the formal redox potential could be of great help, when some ambiguities might appear in the interpretation of spectroscopic (EPR and UV-Vis) data. Unfortunately, when the comparison is made between copper(II) complexes in square-based pyramidal geometries and those in square planar environments (or a pseudo-octahedral) a little perturbed by an equatorial tetrahedral distortion, their redox potentials could fall in the same intermediate region. In this case spectroscopic data have to be handled with great care in order to have an answer about a copper complex geometrical characteristics. © 2013.

Pseudosymmetric fac-di-aqua-trichlorido[(di-methyl-phosphor-yl)methanaminium-κO]manganese(II).

Science.gov (United States)

Reiss, Guido J

2013-05-01

In the title compound, [Mn(C3H11NOP)Cl3(H2O)2], the Mn(II) metal center has a distorted o-cta-hedral geometry, coordinated by the three chloride ligands showing a facial arrangement. Two water mol-ecules and the O-coordinated dpmaH cation [dpmaH = (di-methyl-phosphor-yl)methanaminium] complete the coordination sphere. Each complex mol-ecule is connected to its neighbours by O-H⋯Cl and N-H⋯Cl hydrogen bonds. Two of the chloride ligands and the two water ligands form a hydrogen-bonded polymeric sheet in the ab plane. Furthermore, these planes are connected to adjacent planes by hydrogen bonds from the aminium function of cationic dpmaH ligand. A pseudo-mirror plane perpendicular to the b axis in the chiral space group P21 is observed together with inversion twinning [ratio = 0.864 (5):0.136 (5)].

One dimensional coordination polymers: Synthesis, crystal structures and spectroscopic properties

Science.gov (United States)

Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla; Şenyel, Mustafa; Şahin, Onur

2016-11-01

Two new one dimensional (1D) cyanide complexes, namely [M(4-aepy)2(H2O)2][Pt(CN)4], (4-aepy = 4-(2-aminoethyl)pyridine M = Cu(II) (1) or Zn(II) (2)), have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal and elemental analyses techniques. The crystallographic analyses reveal that 1 and 2 are isomorphous and isostructural, and crystallize in the monoclinic system and C2 space group. The Pt(II) ions are coordinated by four cyanide-carbon atoms in the square-planar geometry and the [Pt(CN)4]2- ions act as a counter ion. The M(II) ions display an N4O2 coordination sphere with a distorted octahedral geometry, the nitrogen donors belonging to four molecules of the organic 4-aepy that act as unidentate ligands and two oxygen atoms from aqua ligands. The crystal structures of 1 and 2 are similar each other and linked via intermolecular hydrogen bonding, Pt⋯π interactions to form 3D supramolecular network. Vibration assignments of all the observed bands are given and the spectral features also supported to the crystal structures of the complexes.

Structural influence in the interaction of cysteine with five coordinated copper complexes: Theoretical and experimental studies

Science.gov (United States)

Huerta-Aguilar, Carlos Alberto; Thangarasu, Pandiyan; Mora, Jesús Gracia

2018-04-01

Copper complexes of N,N,N‧,N‧-tetrakis(pyridyl-2-ylmethyl)-1,2-diaminoethane (L1) and N,N,N‧,N‧-tetrakis(pyridyl-2-ylmethyl)-1,3-diaminopropane (L2) prepared were characterized completely by different analytical methods. The X-structure of the complexes shows that Cu(II) presents in trigonal bi-pyramidal (TBP) geometry, consisting with the electronic spectra where two visible bands corresponding to five coordinated structure were observed. Thus TD-DFT was used to analyze the orbital contribution to the electronic transitions for the visible bands. Furthermore, the interaction of cysteine with the complexes was spectrally studied, and the results were explained through DFT analysis, observing that the geometrical parameters and oxidation state of metal ions play a vital role in the binding of cysteine with copper ion. It appears that the TBP structure is being changed into octahedral geometry during the addition of cysteine to the complexes as two bands (from complex) is turned to a broad band in visible region, signifying the occupation of cysteine molecule at sixth position of octahedral geometry. In the molecular orbital analysis, the existence of a strong overlapping of HOMOs (from cysteine) with LUMOs of Cu ion was observed. The total energy of the systems calculated by DFT shows that cysteine binds favorably with copper (I) than that with Cu(II).

The theory of pseudo-differential operators on the noncommutative n-torus

Science.gov (United States)

Tao, J.

2018-02-01

The methods of spectral geometry are useful for investigating the metric aspects of noncommutative geometry and in these contexts require extensive use of pseudo-differential operators. In a foundational paper, Connes showed that, by direct analogy with the theory of pseudo-differential operators on finite-dimensional real vector spaces, one may derive a similar pseudo-differential calculus on noncommutative n-tori, and with the development of this calculus came many results concerning the local differential geometry of noncommutative tori for n=2,4, as shown in the groundbreaking paper in which the Gauss-Bonnet theorem on the noncommutative two-torus is proved and later papers. Certain details of the proofs in the original derivation of the calculus were omitted, such as the evaluation of oscillatory integrals, so we make it the objective of this paper to fill in all the details. After reproving in more detail the formula for the symbol of the adjoint of a pseudo-differential operator and the formula for the symbol of a product of two pseudo-differential operators, we extend these results to finitely generated projective right modules over the noncommutative n-torus. Then we define the corresponding analog of Sobolev spaces and prove equivalents of the Sobolev and Rellich lemmas.

Linear energy relationships for the octahedral preference of Mg, Ca and transition metal ions.

Science.gov (United States)

Pontikis, George; Borden, James; Martínek, Václav; Florián, Jan

2009-04-16

The geometry, atomic charges, force constants, and relative energies of the symmetric and distorted M(2+)(H(2)O)(4)(F(-))(2), M(3+)(H(2)O)(4)(F(-))(2), M(2+)(H(2)O)(3)(F(-))(2), and M(3+)(H(2)O)(3)(F(-))(2) metal complexes, M = Mg, Ca, Co, Cu, Fe, Mn, Ni, Zn, Cr, V, were calculated by using the B3LYP/TZVP density functional method in both gas phase and aqueous solution, modeled using the polarized continuum model. The deformation energy associated with moving one water ligand 12 degrees from the initial "octahedral" arrangement, in which all O-M-O, O-M-F, and F-M-F angles are either 90 degrees or 180 degrees, was calculated to examine the angular ligand flexibility. For all M(2+)(H(2)O)(4)(F(-))(2) complexes, this distortion increased the energy of the complex in proportion to the electrostatic potential-derived (ESP) charge of the metal, and in proportion to D(-10), where D is the distance from the distorted ligand to its closest neighbor. The octahedral stability was further examined by calculating the energies for the removal of a water ligand from the octahedral complex to form a square-pyramidal or trigonal-bipyramidal complex. The octahedral preference, defined as the negative of the corresponding binding energy of the ligand, was found to linearly correlate with the ESP charge of the metal in both the gas phase and aqueous solution. The obtained results indicate that quantum-mechanical covalent effects are of secondary importance for both the flexibility and the octahedral preference of M(2+)(H(2)O)(4)(F(-))(2) and M(3+)(H(2)O)(4)(F(-))(2) complexes. This conclusion and supporting data are important for the development of consistent molecular mechanical force fields of the studied metal ions.

Nearly pseudo-Kähler manifolds and related special holonomies

CERN Document Server

Schäfer, Lars

2017-01-01

Developing and providing an overview of recent results on nearly Kähler geometry on pseudo-Riemannian manifolds, this monograph emphasizes the differences with the classical Riemannian geometry setting. The focal objects of the text are related to special holonomy and Killing spinors and have applications in high energy physics, such as supergravity and string theory. Before starting into the field, a self-contained introduction to the subject is given, aimed at students with a solid background in differential geometry. The book will therefore be accessible to masters and Ph.D. students who are beginning work on nearly Kähler geometry in pseudo-Riemannian signature, and also to non-experts interested in gaining an overview of the subject.  Moreover, a number of results and techniques are provided which will be helpful for differential geometers as well as for high energy physicists interested in the mathematical background of the geometric objects they need.

Cyanide-limited complexation of molybdenum(III): synthesis of octahedral [Mo(CN)(6)](3-) and cyano-bridged [Mo(2)(CN)(11)](5-).

Science.gov (United States)

Beauvais, Laurance G; Long, Jeffrey R

2002-03-13

Octahedral coordination of molybdenum(III) is achieved by limiting the amount of cyanide available upon complex formation. Reaction of Mo(CF(3)SO(3))(3) with LiCN in DMF affords Li(3)[Mo(CN)(6)] x 6DMF (1), featuring the previously unknown octahedral complex [Mo(CN)(6)](3-). The complex exhibits a room-temperature moment of mu(eff) = 3.80 mu(B), and assignment of its absorption bands leads to the ligand field parameters Delta(o) = 24800 cm(-1) and B = 247 cm(-1). Further restricting the available cyanide in a reaction between Mo(CF(3)SO(3))(3) and (Et(4)N)CN in DMF, followed by recrystallization from DMF/MeOH, yields (Et(4)N)(5)[Mo(2)(CN)(11)] x 2DMF x 2MeOH (2). The dinuclear [Mo(2)(CN)(11)](5-) complex featured therein contains two octahedrally coordinated Mo(III) centers spanned by a bridging cyanide ligand. A fit to the magnetic susceptibility data for 2, gives J = -113 cm(-1) and g = 2.33, representing the strongest antiferromagnetic coupling yet observed through a cyanide bridge. Efforts to incorporate these new complexes in magnetic Prussian blue-type solids are ongoing.

Spectroscopic manifestation of trans- effect in tungsten (6) octahedral complexes

Energy Technology Data Exchange (ETDEWEB)

Buslaev, Yu A; Tsivadze, A Yu; Kharitonov, Yu Ya; Kokunov, Yu V; Gustyakova, M P [AN SSSR, Moscow. Inst. Obshchej i Neorganicheskoj Khimii

1977-10-01

The vibration spectra are studied of the following WOF/sub 4/ acetonitrile solutions in the presence of L ligands: formamide, acetamide, propioamide, butyric acid amide, dimethyl formamide, dimethyl acetamide, oxymethyl nicotinamide, diethyl nicotinamide, benzamide, salicylic acid amide, acetal acetamide, hydrorubean acid, hexamethyl phosphorus triamide, tetramethyl urea, TBP, DMSO and diethyl amine, molar ratio of WOF/sub 4/:L = 1:1. Infrared absorption spectra (400-4000 cm/sup -1/) and combination scattering spectra (50-4000 cm/sup -1/) were recorded. A decline in the vibration frequency ..nu..(WO) was caused by a lesser strength constant in the WO bond during exchange of CH/sub 3/CN for L. A slight weakening of the WO bond depending on the nature of the trans-ligands of L on the L-W-O coordinate is representative of the trans-effect of coordinated ligands in the octahedral complexes of tungsten, WOF/sub 4/xL.

A-site ordered perovskite CaCu3Cu2Ir2O12−δ with square-planar and octahedral coordinated Cu ions

International Nuclear Information System (INIS)

Zhao Qing; Wang Qing-Tao; Yin Yun-Yu; Dai Jian-Hong; Shen Xi; Yang Jun-Ye; Yu Ri-Cheng; Long You-Wen; Hu Zhi-Wei; Li Xiao-Dong

2016-01-01

A novel CaCu 3 Cu 2 Ir 2 O 12−δ polycrystalline sample was synthesized at 8 GPa and 1373 K. Rietveld structural analysis shows that this compound crystallizes in an -type A-site ordered perovskite structure with space group Im-3. X-ray absorption spectra reveal a +2-charge state for both the square-planar and octahedral coordinated Cu ions, and the valence state of Ir is found to be about +5. Although the A-site Ca and the A′-site Cu 2+ are 1:3 ordered at fixed atomic positions, the distribution of B-site Cu 2+ and Ir 5+ is disorderly. As a result, no long-range magnetic ordering is observed at temperatures down to 2 K. Electrical transport and heat capacity measurements demonstrate itinerant electronic behavior. The crystal structure is stable with pressure up to 35.7 GPa at room temperature. (paper)

Interfaces and nanostructures of oxide octahedral frameworks

Directory of Open Access Journals (Sweden)

Felip eSandiumenge

2014-08-01

Full Text Available In the past decade, the rich physics exhibited by solid interfaces combining octahedral framework structures of transition metal oxides has fascinated the materials science community. However, the behavior of these materials still elude the current understanding of classical semiconductor and metal epitaxy. The reason for that is rooted in the surprising versatility of linked coordination units to adapt to a dissimilar substrate and the strong sensitivity of correlated oxides to external perturbations. The confluence of atomic control in oxide thin film epitaxy, state of the art high spatial resolution characterization techniques, and electronic structure computations, has allowed in recent years to obtain first insights on the underlying microscopic mechanisms governing the epitaxy of these fascinating materials. Here, we shortly review these mechanisms and highlight their potential in the design of novel nanostructures with enhanced functionalities.

Equilibrium between Different Coordination Geometries in Oxidovanadium(IV) Complexes

Science.gov (United States)

Ugone, Valeria; Garribba, Eugenio; Micera, Giovanni; Sanna, Daniele

2015-01-01

In this laboratory activity, the equilibrium between square pyramidal and octahedral V(IV)O[superscript 2+] complexes is described. We propose a set of experiments to synthesize and characterize two types of V(IV)O[superscript 2+] complexes. The experiment allows great flexibility and may be effectively used at a variety of levels and the activity…

The flux-coordinate independent approach applied to X-point geometries

International Nuclear Information System (INIS)

Hariri, F.; Hill, P.; Ottaviani, M.; Sarazin, Y.

2014-01-01

A Flux-Coordinate Independent (FCI) approach for anisotropic systems, not based on magnetic flux coordinates, has been introduced in Hariri and Ottaviani [Comput. Phys. Commun. 184, 2419 (2013)]. In this paper, we show that the approach can tackle magnetic configurations including X-points. Using the code FENICIA, an equilibrium with a magnetic island has been used to show the robustness of the FCI approach to cases in which a magnetic separatrix is present in the system, either by design or as a consequence of instabilities. Numerical results are in good agreement with the analytic solutions of the sound-wave propagation problem. Conservation properties are verified. Finally, the critical gain of the FCI approach in situations including the magnetic separatrix with an X-point is demonstrated by a fast convergence of the code with the numerical resolution in the direction of symmetry. The results highlighted in this paper show that the FCI approach can efficiently deal with X-point geometries

Relationship between mathematical abstraction in learning parallel coordinates concept and performance in learning analytic geometry of pre-service mathematics teachers: an investigation

Science.gov (United States)

Nurhasanah, F.; Kusumah, Y. S.; Sabandar, J.; Suryadi, D.

2018-05-01

As one of the non-conventional mathematics concepts, Parallel Coordinates is potential to be learned by pre-service mathematics teachers in order to give them experiences in constructing richer schemes and doing abstraction process. Unfortunately, the study related to this issue is still limited. This study wants to answer a research question “to what extent the abstraction process of pre-service mathematics teachers in learning concept of Parallel Coordinates could indicate their performance in learning Analytic Geometry”. This is a case study that part of a larger study in examining mathematical abstraction of pre-service mathematics teachers in learning non-conventional mathematics concept. Descriptive statistics method is used in this study to analyze the scores from three different tests: Cartesian Coordinate, Parallel Coordinates, and Analytic Geometry. The participants in this study consist of 45 pre-service mathematics teachers. The result shows that there is a linear association between the score on Cartesian Coordinate and Parallel Coordinates. There also found that the higher levels of the abstraction process in learning Parallel Coordinates are linearly associated with higher student achievement in Analytic Geometry. The result of this study shows that the concept of Parallel Coordinates has a significant role for pre-service mathematics teachers in learning Analytic Geometry.

XAFS study of copper(II) complexes with square planar and square pyramidal coordination geometries

Science.gov (United States)

Gaur, A.; Klysubun, W.; Nitin Nair, N.; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

2016-08-01

X-ray absorption fine structure of six Cu(II) complexes, Cu2(Clna)4 2H2O (1), Cu2(ac)4 2H2O (2), Cu2(phac)4 (pyz) (3), Cu2(bpy)2(na)2 H2O (ClO4) (4), Cu2(teen)4(OH)2(ClO4)2 (5) and Cu2(tmen)4(OH)2(ClO4)2 (6) (where ac, phac, pyz, bpy, na, teen, tmen = acetate, phenyl acetate, pyrazole, bipyridine, nicotinic acid, tetraethyethylenediamine, tetramethylethylenediamine, respectively), which were supposed to have square pyramidal and square planar coordination geometries have been investigated. The differences observed in the X-ray absorption near edge structure (XANES) features of the standard compounds having four, five and six coordination geometry points towards presence of square planar and square pyramidal geometry around Cu centre in the studied complexes. The presence of intense pre-edge feature in the spectra of four complexes, 1-4, indicates square pyramidal coordination. Another important XANES feature, present in complexes 5 and 6, is prominent shoulder in the rising part of edge whose intensity decreases in the presence of axial ligands and thus indicates four coordination in these complexes. Ab initio calculations were carried out for square planar and square pyramidal Cu centres to observe the variation of 4p density of states in the presence and absence of axial ligands. To determine the number and distance of scattering atoms around Cu centre in the complexes, EXAFS analysis has been done using the paths obtained from Cu(II) oxide model and an axial Cu-O path from model of a square pyramidal complex. The results obtained from EXAFS analysis have been reported which confirmed the inference drawn from XANES features. Thus, it has been shown that these paths from model of a standard compound can be used to determine the structural parameters for complexes having unknown structure.

The effect of symmetry on the U L3 NEXAFS of octahedral coordinated uranium(vi)

Energy Technology Data Exchange (ETDEWEB)

Bagus, Paul S. [Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA; Nelin, Connie J. [Consultant, Austin, Texas 78730, USA; Ilton, Eugene S. [Pacific Northwest National Laboratory, Richland, Washington 99352, USA

2017-03-21

We describe a detailed theoretical analysis of how distortions from ideal cubic or Oh symmetry affect the shape, in particular the width, of the U L3-edge NEXAFS for U(VI) in octahedral coordination. The full-width-half-maximum (FWHM) of the L3-edge white line decreases with increasing distortion from Oh symmetry due to the mixing of symmetry broken t2g and eg components of the excited state U(6d) orbitals. The mixing is allowed because of spin-orbit splitting of the ligand field split 6d orbitals. Especially for higher distortions, it is possible to identify a mixing between one of the t2g and one of the eg components, allowed in the double group representation when the spin-orbit interaction is taken into account. This mixing strongly reduces the ligand field splitting, which, in turn, leads to a narrowing of the U L3 white line. However, the effect of this mixing is partially offset by an increase in the covalent anti-bonding character of the highest energy spin-orbit split eg orbital. At higher distortions, mixing overwhelms the increasing anti-bonding character of this orbital which leads to an accelerated decrease in the FWHM with increasing distortion. Additional evidence for the effect of mixing of t2g and eg components is that the FWHM of the white line narrows whether the two axial U-O bond distances shorten or lengthen. Our ab initio theory uses relativistic wavefunctions for cluster models of the structures; empirical or semi-empirical parameters were not used to adjust prediction to experiment. A major advantage is that it provides a transparent approach for determining how the character and extent of the covalent mixing of the relevant U and O orbitals affect the U L3-edge white line.

New octahedral ZnII and CdII complexes based on azo derivatives and azomethines of pyrazole-5-thione

International Nuclear Information System (INIS)

Uraev, A.I.; Vasil'chenko, I.S.; Borodkin, G.S.; Borodkina, I.G.; Vlasenko, V.G.; Burlov, A.S.; Divaeva, L.N.; Garnovskij, A.D.; Lysenko, K.A.; Antipin, M.Yu.

2005-01-01

New metal chelates of Zn II and Cd II (ML 2 ) based on (4Z)-3-methyl-1-phenyl-5-thioxo- 1,5-dihydro-4H-pyrazol-4-one quinolin-8-ylhydrazone (HL 1 ) and (4Z)-5-methyl-2-phenyl- 4-[(quinolin-8-ylimino)methyl]-2,4-dihydro-3H-pyrazole-3-thione (HL 2 ) were synthesized. The structures of the metal chelates were studied by EXAFS and NMR ( 1 H, 13 C, and 111 Cd) spectroscopy. The structure of the Cd(L 1 ) 2 complex was established by X-ray diffraction analysis. The complexes have pseudo octahedral structures with the N 4 S 2 ligand environment [ru

Indium local geometry in In-Sb-Te thin films using XANES and DFT calculations

Science.gov (United States)

Bilovol, V.; Gil Rebaza, A. V.; Mudarra Navarro, A. M.; Errico, L.; Fontana, M.; Arcondo, B.

2017-12-01

In-Sb-Te when is a thin film presents a huge difference in its electrical resistivity when transform from the amorphous (insulating) to the crystalline (conducting) phase. This property made this system one of the main phase-change materials used in the data storage industry. The change in the electrical conductivity is probably associated to a change in the bonding geometry of some of its constituents. To explore this point, we present in this work an study of the bonding geometry of In atoms in In-Sb-Te films by means of In K-edge X-ray absorption near edge structure (XANES) spectroscopy using synchrotron radiation in both as deposited (amorphous) and crystalline thin films obtained as a result of resistance (R) vs temperature (T) measurements. Comparison of the XANES spectra obtained for ternary amorphous films and binary crystalline reference films suggests that in amorphous films the bonding geometry of In atoms is tetrahedral-like. After the thermal annealing has been carried out the differences in the XANES spectra of the as deposited and the annealed films indicate that the bonding geometry of In atoms changes. Based on X-ray diffraction results and ab initio calculations in the framework of the Density Functional Theory (DFT) we show that the new coordination geometry is associated with a tendency of In atoms towards octahedral-like.

Poly[octa-μ-aqua-tetraaquabis(μ-5-sulfonatobenzene-1,3-dicarboxylatocobalt(IItetrasodium

Directory of Open Access Journals (Sweden)

Bing-Yu Zhang

2009-04-01

Full Text Available The title compound, [CoNa4(C8H3O7S2(H2O12]n, is a three-dimensional coordination polymer bridged by sulfoisophthalate trianions and water molecules. The CoII atom, located on an inversion centre, is coordinated by two carboxylate groups of the sulfoisophthalate trianions and by four water molecules in a distorted CoO6 octahedral geometry. Two independent NaI atoms also have a distorted octahedral coordination geometry formed by water, carboxylate O and sulfonate O atoms. An extensive O—H...O and C—H...O hydrogen-bonding network is present in the crystal structure, as well as weak π-π stacking [centroid–centroid distance = 3.9553 (11 Å].

Coordination chemistry of two heavy metals: I, Ligand preferences in lead(II) complexation, toward the development of therapeutic agents for lead poisoning: II, Plutonium solubility and speciation relevant to the environment

International Nuclear Information System (INIS)

Neu, M.P.

1993-11-01

The coordination chemistry and solution behavior of the toxic ions lead(II) and plutonium(IV, V, VI) have been investigated. The ligand pK a s and ligand-lead(II) stability constants of one hydroxamic acid and four thiohydroaxamic acids were determined. Solution thermodynamic results indicate that thiohydroxamic acids are more acidic and slightly better lead chelators than hydroxamates, e.g., N-methylthioaceto-hydroxamic acid, pK a = 5.94, logβ 120 = 10.92; acetohydroxamic acid, pK a = 9.34, logβ l20 = 9.52. The syntheses of lead complexes of two bulky hydroxamate ligands are presented. The X-ray crystal structures show the lead hydroxamates are di-bridged dimers with irregular five-coordinate geometry about the metal atom and a stereochemically active lone pair of electrons. Molecular orbital calculations of a lead hydroxamate and a highly symmetric pseudo octahedral lead complex were performed. The thermodynamic stability of plutonium(IV) complexes of the siderophore, desferrioxamine B (DFO), and two octadentate derivatives of DFO were investigated using competition spectrophotometric titrations. The stability constant measured for the plutonium(IV) complex of DFO-methylterephthalamide is logβ 110 = 41.7. The solubility limited speciation of 242 Pu as a function of time in near neutral carbonate solution was measured. Individual solutions of plutonium in a single oxidation state were added to individual solutions at pH = 6.0, T = 30.0, 1.93 mM dissolved carbonate, and sampled over intervals up to 150 days. Plutonium solubility was measured, and speciation was investigated using laser photoacoustic spectroscopy and chemical methods

Large tunneling magnetoresistance in octahedral Fe3O4 nanoparticles

Directory of Open Access Journals (Sweden)

Arijit Mitra

2016-05-01

Full Text Available We have observed large tunneling Magnetoresistance (TMR in amine functionalized octahedral nanoparticle assemblies. Amine monolayer on the surface of nanoparticles acts as an insulating barrier between the semimetal Fe3O4 nanoparticles and provides multiple tunnel junctions where inter-granular tunneling is plausible. The tunneling magnetoresistance recorded at room temperature is 38% which increases to 69% at 180 K. When the temperature drops below 150 K, coulomb staircase is observed in the current versus voltage characteristics as the charging energy exceeds the thermal energy. A similar study is also carried out with spherical nanoparticles. A 24% TMR is recorded at room temperature which increases to 41% at 180 K for spherical particles. Mössbauer spectra reveal better stoichiometry for octahedral particles which is attainable due to lesser surface disorder and strong amine coupling at the facets of octahedral Fe3O4 nanoparticles. Less stoichiometric defect in octahedral nanoparticles leads to a higher value of spin polarization and therefore larger TMR in octahedral nanoparticles.

catena-Poly[[[diaquabis(selenocyanato-κNiron(II]-μ-1,2-bis(pyridin-4-ylethane-κ2N:N′] 1,2-bis(pyridin-4-ylethane disolvate dihydrate

Directory of Open Access Journals (Sweden)

Susanne Wöhlert

2013-06-01

Full Text Available The title compound, {[Fe(NCSe2(C12H12N2(H2O2]·2C12H12N2·2H2O}n, was obtained by the reaction of iron(II sulfate heptahydrate and potassium selenocyanate with 1,2-bis(pyridin-4-ylethane (bpa in water. The FeII cation is coordinated by two N-bonded selenocyanate anions, two water molecules and two 1,2-bis(pyridin-4-ylethane (bpa ligands in a slightly distorted octahedral geometry. In addition, two non-coordinating bpa molecules and two water molecules are present. The FeII cation is located on a center of inversion while the coordinating bpa ligand is located on a twofold rotation axis. The FeII cations are linked by the bpa ligands into chains along the b-axis direction, which are further connected into layers perpedicular to the c axis by O—H...N and O—H...O hydrogen bonds to the non-coordinating bpa and the water molecules. The crystal studied was twinned by pseudo-merohedry (180° rotation along c*; contribution of the minor twin component 3.7%.

Polar octahedral rotations: A path to new multifunctional materials

International Nuclear Information System (INIS)

Benedek, Nicole A.; Mulder, Andrew T.; Fennie, Craig J.

2012-01-01

Perovskite ABO 3 oxides display an amazing variety of phenomena that can be altered by subtle changes in the chemistry and internal structure, making them a favorite class of materials to explore the rational design of novel properties. Here we highlight a recent advance in which rotations of the BO 6 octahedra give rise to a novel form of ferroelectricity – hybrid improper ferroelectricity. Octahedral rotations also strongly influence other structural, magnetic, orbital, and electronic degrees of freedom in perovskites and related materials. Octahedral rotation-driven ferroelectricity consequently has the potential to robustly control emergent phenomena with an applied electric field. The concept of ‘functional’ octahedral rotations is introduced and the challenges for materials chemistry and the possibilities for new rotation-driven phenomena in multifunctional materials are explored. - Graphical abstract: A 3 B 2 O 7 and (A/A′)B 2 O 6 are two types of layered perovskites in which octahedral rotations induce ferroelectricity. Highlights: ► Recent progress on achieving ferroelectricity from rotations of the BO 6 octahedra in ABO 3 perovskite oxides is reviewed. ► The atomic scale layering of Pnma perovskites in two different ways leads to alternative structure realizations. ► The concept of ‘functional’ octahedral rotations is introduced as a path to electric-field control of emergent phenomena.

Group theoretical analysis of octahedral tilting in perovskites

International Nuclear Information System (INIS)

Howard, C.J.; Stokes, H.T.

1998-01-01

Full text: Structures of the perovskite family, ABX 3 , have interested crystallographers over many years, and continue to attract attention on account of their fascinating electrical and magnetic properties, for example the giant magnetoresistive effects exhibited by certain perovskite materials. The ideal perovskite (cubic, space group Pm -/3 m) is a particularly simple structure, but also a demanding one, since aside from the lattice parameter there are no variable parameters in the structure. Consequently, the majority of perovskite structures are distorted perovskites (hettotypes), the most common distortion being the corner-linked tilting of the practically rigid BX 6 octahedral units. In this work, group theoretical methods have been applied to the study of octahedral tilting in perovskites. The only irreducible representations of the parent group (Pm -/3 m) which produce octahedral tilting subject to corner-linking constraints are M + / 3 and R 4 ' + . A six-dimensional order parameter in the reducible representation space of M + / 3 + R + / 4 describes the different possible tilting patterns. The space groups for the different perovskites are then simply the isotropy subgroups, comprising those operations which leave the order parameter invariant. The isotropy subgroups are obtained from a computer program or tabulations. The analysis yields a list of fifteen possible space groups for perovskites derived through octahedral tilting. A connection is made to the (twenty-three) tilt systems given previously by Glazer. The group-subgroup relationships have been derived and displayed. It is interesting to note that all known perovskites based on octahedral tilting conform with the fifteen space groups on our list, with the exception of one perovskite at high temperature, the structure of which seems poorly determined

Thermoelectric properties of Ba3Co2O6(CO3)0.7 containing one-dimensional CoO6 octahedral columns

OpenAIRE

Iwasaki, Kouta; Yamamoto, Teruhisa; Yamane, Hisanori; Takeda, Takashi; Arai, Shigeo; Miyazaki, Hidetoshi; Tatsumi, Kazuyoshi; Yoshino, Masahito; Ito, Tsuyoshi; Arita, Yuji; Muto, Shunsuke; Nagasaki, Takanori; Matsui, Tsuneo

2009-01-01

The thermoelectric properties of Ba3Co2O6(CO3)0.7 have been investigated using prismatic single crystals elongated along the c axis. Ba3Co2O6(CO3)0.7 has a pseudo-one-dimensional structure similar to that of 2H perovskite-type BaCoO3 and contains CoO6 octahedral columns running parallel to the c axis. The prismatic crystals are grown by a flux method using a K2CO3–BaCl2 flux. The electrical conductivity(σ) along the columns (c axis) exhibits a metallic behavior (670–320 S cm−1 in the temperat...

An unusual high-spin ground state of Co3+ in octahedral coordination in brownmillerite-type cobalt oxide.

Science.gov (United States)

Istomin, S Ya; Tyablikov, O A; Kazakov, S M; Antipov, E V; Kurbakov, A I; Tsirlin, A A; Hollmann, N; Chin, Y Y; Lin, H-J; Chen, C T; Tanaka, A; Tjeng, L H; Hu, Z

2015-06-21

The crystal and magnetic structures of brownmillerite-like Sr(2)Co(1.2)Ga(0.8)O(5) with a stable Co(3+) oxidation state at both octahedral and tetrahedral sites are refined using neutron powder diffraction data collected at 2 K (S.G. Icmm, a = 5.6148(6) Å, b = 15.702(2) Å, c = 5.4543(6) Å; R(wp) = 0.0339, R(p) = 0.0443, χ(2) = 0.775). The very large tetragonal distortion of CoO(6) octahedra (1.9591(4) Å for Co-O(eq) and 2.257(6) Å for Co-O(ax)) could be beneficial for the stabilization of the long-sought intermediate-spin state of Co(3+) in perovskite-type oxides. However, the large magnetic moment of octahedral Co(3+) (3.82(7)μ(B)) indicates the conventional high-spin state of Co(3+) ions, which is further supported by the results of a combined theoretical and experimental soft X-ray absorption spectroscopy study at the Co-L(2,3) edges on Sr(2)Co(1.2)Ga(0.8)O(5). A high-spin ground state of Co(3+) in Sr(2)Co(1.2)Ga(0.8)O(5) resulted in much lower in comparison with a LaCoO(3) linear thermal expansion coefficient of 13.1 ppm K(-1) (298-1073 K) determined from high-temperature X-ray powder diffraction data collected in air.

Snakes, rotators, serpents and the octahedral group

International Nuclear Information System (INIS)

Fieguth, T.

1986-04-01

Specific configurations of horizontal and vertical bending magnets are given that, when acting on the spin polarization vector of a particle beam, generate a group of 24 operators isomorphic to the group of rotational symmetries of a cube, known as the octahedral group. Some of these configurations have the feature of converting transversely polarized beams to longitudinally polarized beams (or vice versa) at the midpoint of the configuration for, in principle, all beam energies. Since the first order optical transfer matrix for each half of these configurations is nearly that of a drift region, the external geometry remains unchanged and midpoint dispersion is not introduced. Changing field strengths and/or polarities allows a configuration to serve as either a Snake(1/sup st/ or 2/sup nd/ kind) or a Rotator, where in both cases the spin polarization is longitudinal at the midpoint. In this conceptualization, emphasis has been placed on electron beams and, indeed, for these beams some practical applications can be envisioned. However, due to the relatively high integrated field strengths required, application of these concepts to proton beams may be more promising

Space–time and spatial geodesic orbits in Schwarzschild geometry

Science.gov (United States)

Resca, Lorenzo

2018-05-01

Geodesic orbit equations in the Schwarzschild geometry of general relativity reduce to ordinary conic sections of Newtonian mechanics and gravity for material particles in the non-relativistic limit. On the contrary, geodesic orbit equations for a proper spatial submanifold of Schwarzschild metric at any given coordinate-time correspond to an unphysical gravitational repulsion in the non-relativistic limit. This demonstrates at a basic level the centrality and critical role of relativistic time and its intimate pseudo-Riemannian connection with space. Correspondingly, a commonly popularised depiction of geodesic orbits of planets as resulting from the curvature of space produced by the Sun, represented as a rubber sheet dipped in the middle by the weighing of that massive body, is mistaken and misleading for the essence of relativity, even in the non-relativistic limit.

THE PSEUDO-EVOLUTION OF HALO MASS

International Nuclear Information System (INIS)

Diemer, Benedikt; Kravtsov, Andrey V.; More, Surhud

2013-01-01

A dark matter halo is commonly defined as a spherical overdensity of matter with respect to a reference density, such as the critical density or the mean matter density of the universe. Such definitions can lead to a spurious pseudo-evolution of halo mass simply due to redshift evolution of the reference density, even if its physical density profile remains constant over time. We estimate the amount of such pseudo-evolution of mass between z = 1 and 0 for halos identified in a large N-body simulation, and show that it accounts for almost the entire mass evolution of the majority of halos with M 200ρ-bar ≲ 10 12 h -1 M ☉ and can be a significant fraction of the apparent mass growth even for cluster-sized halos. We estimate the magnitude of the pseudo-evolution assuming that halo density profiles remain static in physical coordinates, and show that this simple model predicts the pseudo-evolution of halos identified in numerical simulations to good accuracy, albeit with significant scatter. We discuss the impact of pseudo-evolution on the evolution of the halo mass function and show that the non-evolution of the low-mass end of the halo mass function is the result of a fortuitous cancellation between pseudo-evolution and the absorption of small halos into larger hosts. We also show that the evolution of the low-mass end of the concentration-mass relation observed in simulations is almost entirely due to the pseudo-evolution of mass. Finally, we discuss the implications of our results for the interpretation of the evolution of various scaling relations between the observable properties of galaxies and galaxy clusters and their halo masses.

Diammine{N-[2-(hydroxyiminopropionyl]-N′-[2-(oxidoiminopropionyl]propane-1,3-diaminido-κ4N,N′,N′′,N′′′}iron(III

Directory of Open Access Journals (Sweden)

Stefania Tomyn

2012-12-01

Full Text Available In the title compound, [Fe(C9H13N4O4(NH32], the FeIII atom, lying on a mirror plane, is coordinated by four N atoms of a triply deprotonated tetradentate N-[2-(hydroxyiminopropionyl]-N′-[2-(oxidoiminopropionyl]propane-1,3-diaminide ligand in the equatorial plane and two N atoms of two ammonia molecules at the axial positions in a distorted octahedral geometry. A short intramolecular O—H...O hydrogen bond between the cis-disposed oxime O atoms stabilizes the pseudo-macrocyclic configuration of the ligand. In the crystal, molecules are linked by N—H...O hydrogen bonds into a three-dimensional network. The ligand has a mirror-plane symmetry. One of the methylene groups of the propane bridge is disordered over two sets of sites with equal occupancy factors.

A two-dimensional Zn coordination polymer with a three-dimensional supramolecular architecture

Directory of Open Access Journals (Sweden)

Fuhong Liu

2017-10-01

Full Text Available The title compound, poly[bis{μ2-4,4′-bis[(1,2,4-triazol-1-ylmethyl]biphenyl-κ2N4:N4′}bis(nitrato-κOzinc(II], [Zn(NO32(C18H16N62]n, is a two-dimensional zinc coordination polymer constructed from 4,4′-bis[(1H-1,2,4-triazol-1-ylmethyl]-1,1′-biphenyl units. It was synthesized and characterized by elemental analysis and single-crystal X-ray diffraction. The ZnII cation is located on an inversion centre and is coordinated by two O atoms from two symmetry-related nitrate groups and four N atoms from four symmetry-related 4,4′-bis[(1H-1,2,4-triazol-1-ylmethyl]-1,1′-biphenyl ligands, forming a distorted octahedral {ZnN4O2} coordination geometry. The linear 4,4′-bis[(1H-1,2,4-triazol-1-ylmethyl]-1,1′-biphenyl ligand links two ZnII cations, generating two-dimensional layers parallel to the crystallographic (132 plane. The parallel layers are connected by C—H...O, C—H...N, C—H...π and π–π stacking interactions, resulting in a three-dimensional supramolecular architecture.

Rules and mechanisms governing octahedral tilts in perovskites under pressure

Science.gov (United States)

Xiang, H. J.; Guennou, Mael; Íñiguez, Jorge; Kreisel, Jens; Bellaiche, L.

2017-08-01

The rotation of octahedra (octahedral tilting) is common in A B O3 perovskites and relevant to many physical phenomena, ranging from electronic and magnetic properties, metal-insulator transitions to improper ferroelectricity. Hydrostatic pressure is an efficient way to tune and control octahedral tiltings. However, the pressure behavior of such tiltings can dramatically differ from one material to another, with the origins of such differences remaining controversial. In this paper, we discover several new mechanisms and formulate a set of simple rules that allow us to understand how pressure affects oxygen octahedral tiltings via the use and analysis of first-principles results for a variety of compounds. Besides the known A -O interactions, we reveal that the interactions between specific B ions and oxygen ions contribute to the tilting instability. We explain the previously reported trend that the derivative of the oxygen octahedral tilting with respect to pressure (dR /dP ) usually decreases with both the tolerance factor and the ionization state of the A ion by illustrating the key role of A -O interactions and their change under pressure. Furthermore, three new mechanisms/rules are discovered, namely that (i) the octahedral rotations in A B O3 perovskites with empty low-lying d states on the B site are greatly enhanced by pressure, in order to lower the electronic kinetic energy; (ii) dR /dP is enhanced when the system possesses weak tilt instabilities, and (iii) for the most common phase exhibited by perovskites—the orthorhombic Pbnm state—the in-phase and antiphase octahedral rotations are not automatically both suppressed or both enhanced by the application of pressure because of a trilinear coupling between these two rotation types and an antipolar mode involving the A ions. We further predict that the polarization associated with the so-called hybrid improper ferroelectricity could be manipulated by hydrostatic pressure by indirectly controlling the

Pseudo-differential operators and generalized functions

CERN Document Server

Toft, Joachim

2015-01-01

This book gathers peer-reviewed contributions representing modern trends in the theory of generalized functions and pseudo-differential operators. It is dedicated to Professor Michael Oberguggenberger (Innsbruck University, Austria) in honour of his 60th birthday. The topics covered were suggested by the ISAAC Group in Generalized Functions (GF) and the ISAAC Group in Pseudo-Differential Operators (IGPDO), which met at the 9th ISAAC congress in Krakow, Poland in August 2013. Topics include Columbeau algebras, ultra-distributions, partial differential equations, micro-local analysis, harmonic analysis, global analysis, geometry, quantization, mathematical physics, and time-frequency analysis. Featuring both essays and research articles, the book will be of great interest to graduate students and researchers working in analysis, PDE and mathematical physics, while also offering a valuable complement to the volumes on this topic previously published in the OT series.

Redetermination of diaquatetrakis(dimethylformamide-κOmagnesium dichloride

Directory of Open Access Journals (Sweden)

Guido J. Reiss

2011-08-01

Full Text Available The crystal structure of the title compound, [Mg(C3H7NO4(H2O2]Cl2, in which the Mg ion lies on a crystallographic inversion centre, confirms that of the previous room-temperature study [Pavanello et al. (1995. Main Group Met. Chem. 18, 9–19]. This redetermination at 113 K has improved geometry precision by almost an order of magnitude [e.g. Mg—O(w (w = water distances = 2.094 (4 and 2.0899 (7 Å in the old and new structures, respectively] and allowed the water H atoms to be located and their positions refined. In the crystal, O—H...Cl hydrogen bonds between the two aqua ligands of the complex molecule and neighboring chloride counter-anions generate supramolecular chains propagating along [010]. The dicationic [Mg(DMF4(H2O2] unit (DMF is dimethylformamide adopts a slightly distorted octahedral geometry in which the Mg atom is coordinated by four DMF O atoms in a pseudo-tetragonal arrangement and two trans aqua ligands.

Aluminium hydro(oxide)–based (AO) adsorbent for defluoridation of ...

African Journals Online (AJOL)

High resolution 27Al Magic Angle Spinning Nuclear Magnetic Resonance (27Al MAS NMR) spectra of AO, AA, and PB were recorded, to analyse the coordination geometry of solid Al species and the results showed that aluminium is coordinated octahedrally and tetrahedrally in all cases. Regeneration experiments showed ...

A two-dimensional Zn coordination polymer with a three-dimensional supra-molecular architecture.

Science.gov (United States)

Liu, Fuhong; Ding, Yan; Li, Qiuyu; Zhang, Liping

2017-10-01

The title compound, poly[bis-{μ 2 -4,4'-bis-[(1,2,4-triazol-1-yl)meth-yl]biphenyl-κ 2 N 4 : N 4' }bis-(nitrato-κ O )zinc(II)], [Zn(NO 3 ) 2 (C 18 H 16 N 6 ) 2 ] n , is a two-dimensional zinc coordination polymer constructed from 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl units. It was synthesized and characterized by elemental analysis and single-crystal X-ray diffraction. The Zn II cation is located on an inversion centre and is coordinated by two O atoms from two symmetry-related nitrate groups and four N atoms from four symmetry-related 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl ligands, forming a distorted octa-hedral {ZnN 4 O 2 } coordination geometry. The linear 4,4'-bis-[(1 H -1,2,4-triazol-1-yl)meth-yl]-1,1'-biphenyl ligand links two Zn II cations, generating two-dimensional layers parallel to the crystallographic (132) plane. The parallel layers are connected by C-H⋯O, C-H⋯N, C-H⋯π and π-π stacking inter-actions, resulting in a three-dimensional supra-molecular architecture.

Coordination chemistry of two heavy metals: I, Ligand preferences in lead(II) complexation, toward the development of therapeutic agents for lead poisoning: II, Plutonium solubility and speciation relevant to the environment

Energy Technology Data Exchange (ETDEWEB)

Neu, Mary Patricia [Univ. of California, Berkeley, CA (United States)

1993-11-01

The coordination chemistry and solution behavior of the toxic ions lead(II) and plutonium(IV, V, VI) have been investigated. The ligand pK_as and ligand-lead(II) stability constants of one hydroxamic acid and four thiohydroaxamic acids were determined. Solution thermodynamic results indicate that thiohydroxamic acids are more acidic and slightly better lead chelators than hydroxamates, e.g., N-methylthioaceto-hydroxamic acid, pK_a = 5.94, logβ₁₂₀ = 10.92; acetohydroxamic acid, pK_a = 9.34, logβ₁₂₀ = 9.52. The syntheses of lead complexes of two bulky hydroxamate ligands are presented. The X-ray crystal structures show the lead hydroxamates are di-bridged dimers with irregular five-coordinate geometry about the metal atom and a stereochemically active lone pair of electrons. Molecular orbital calculations of a lead hydroxamate and a highly symmetric pseudo octahedral lead complex were performed. The thermodynamic stability of plutonium(IV) complexes of the siderophore, desferrioxamine B (DFO), and two octadentate derivatives of DFO were investigated using competition spectrophotometric titrations. The stability constant measured for the plutonium(IV) complex of DFO-methylterephthalamide is logβ₁₂₀ = 41.7. The solubility limited speciation of ²⁴²Pu as a function of time in near neutral carbonate solution was measured. Individual solutions of plutonium in a single oxidation state were added to individual solutions at pH = 6.0, T = 30.0, 1.93 mM dissolved carbonate, and sampled over intervals up to 150 days. Plutonium solubility was measured, and speciation was investigated using laser photoacoustic spectroscopy and chemical methods.

A Lagrangian cylindrical coordinate system for characterizing dynamic surface geometry of tubular anatomic structures.

Science.gov (United States)

Lundh, Torbjörn; Suh, Ga-Young; DiGiacomo, Phillip; Cheng, Christopher

2018-03-03

Vascular morphology characterization is useful for disease diagnosis, risk stratification, treatment planning, and prediction of treatment durability. To quantify the dynamic surface geometry of tubular-shaped anatomic structures, we propose a simple, rigorous Lagrangian cylindrical coordinate system to monitor well-defined surface points. Specifically, the proposed system enables quantification of surface curvature and cross-sectional eccentricity. Using idealized software phantom examples, we validate the method's ability to accurately quantify longitudinal and circumferential surface curvature, as well as eccentricity and orientation of eccentricity. We then apply the method to several medical imaging data sets of human vascular structures to exemplify the utility of this coordinate system for analyzing morphology and dynamic geometric changes in blood vessels throughout the body. Graphical abstract Pointwise longitudinal curvature of a thoracic aortic endograft surface for systole and diastole, with their absolute difference.

First Octahedral Spherical Hohlraum Energetics Experiment at the SGIII Laser Facility

Science.gov (United States)

Huo, Wen Yi; Li, Zhichao; Chen, Yao-Hua; Xie, Xufei; Ren, Guoli; Cao, Hui; Li, Shu; Lan, Ke; Liu, Jie; Li, Yongsheng; Li, Sanwei; Guo, Liang; Liu, Yonggang; Yang, Dong; Jiang, Xiaohua; Hou, Lifei; Du, Huabing; Peng, Xiaoshi; Xu, Tao; Li, Chaoguang; Zhan, Xiayu; Wang, Zhebin; Deng, Keli; Wang, Qiangqiang; Deng, Bo; Wang, Feng; Yang, Jiamin; Liu, Shenye; Jiang, Shaoen; Yuan, Guanghui; Zhang, Haijun; Jiang, Baibin; Zhang, Wei; Gu, Qianqian; He, Zhibing; Du, Kai; Deng, Xuewei; Zhou, Wei; Wang, Liquan; Huang, Xiaoxia; Wang, Yuancheng; Hu, Dongxia; Zheng, Kuixing; Zhu, Qihua; Ding, Yongkun

2018-04-01

The first octahedral spherical hohlraum energetics experiment is accomplished at the SGIII laser facility. For the first time, the 32 laser beams are injected into the octahedral spherical hohlraum through six laser entrance holes. Two techniques are used to diagnose the radiation field of the octahedral spherical hohlraum in order to obtain comprehensive experimental data. The radiation flux streaming out of laser entrance holes is measured by six flat-response x-ray detectors (FXRDs) and four M -band x-ray detectors, which are placed at different locations of the SGIII target chamber. The radiation temperature is derived from the measured flux of FXRD by using the blackbody assumption. The peak radiation temperature inside hohlraum is determined by the shock wave technique. The experimental results show that the octahedral spherical hohlraum radiation temperature is in the range of 170-182 eV with drive laser energies of 71 kJ to 84 kJ. The radiation temperature inside the hohlraum determined by the shock wave technique is about 175 eV at 71 kJ. For the flat-top laser pulse of 3 ns, the conversion efficiency of gas-filled octahedral spherical hohlraum from laser into soft x rays is about 80% according to the two-dimensional numerical simulation.

Contribution to the study of 'Pseudo-spark' discharges applied to the realisation of latch devices

International Nuclear Information System (INIS)

Bauville, Gerard

1994-01-01

The objective of this research thesis is to study discharges growing from a hollow geometry of electrodes for pressures on the left side of the Paschen minimum. The study characterises the main conduction phase by experimentally determining the discharge voltage and current. Based on a numerical analysis, the author deduces some macroscopic characteristics such as voltage mean value, dissipated energy, with respect to the variation of various parameters such as gas pressure and nature, discharge duration, and electrode cavity geometries. After a first part on switches (technological applications, switches, pseudo-spark breakers), the author addresses the discharges (presentation of a 'pseudo-spark'-type discharge, involved physical mechanisms, methods of initiation of pseudo-spark discharges, triggering by a magnetic field pulse). The next part describes the test bench in a detailed way (electrodes, triggering system, electric configurations), and the last part reports the experimental study. It addresses the following issues: distribution of magnetic field lines, voltage drop, conjunction phase, discharge footprints on the surfaces, propagation rate, disjunction [fr

A new one-dimensional NiII coordination polymer with a two-dimensional supramolecular architecture

Directory of Open Access Journals (Sweden)

Kai-Long Zhong

2017-02-01

Full Text Available A new one-dimensional NiII coordination polymer of 1,3,5-tris(imidazol-1-ylmethylbenzene, namely catena-poly[[aqua(sulfato-κOhemi(μ-ethane-1,2-diol-κ2O:O′[μ3-1,3,5-tris(1H-imidazol-1-ylmethylbenzene-κ3N3,N3′,N3′′]nickel(II] ethane-1,2-diol monosolvate monohydrate], {[Ni(SO4(C18H18N6(C2H6O20.5(H2O]·C2H6O2·H2O}n, was synthesized and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. The NiII cation is coordinated by three N atoms of three different 1,3,5-tris(imidazol-1-ylmethylbenzene ligands, one O atom of an ethane-1,2-diol molecule, by a sulfate anion and a water molecule, forming a distorted octahedral NiN3O3 coordination geometry. The tripodal 1,3,5-tris(imidazol-1-ylmethylbenzene ligands link the NiII cations, generating metal–organic chains running along the [100] direction. Adjacent chains are further connected by O—H...O hydrogen bonds, resulting in a two-dimensional supermolecular architecture running parallel to the (001 plane. Another water molecule and a second ethane-1,2-diol molecule are non-coordinating and are linked to the coordinating sulfate ions via O—H...O hydrogen bonds.

Foliations and the geometry of 3-manifolds

CERN Document Server

Calegari, Danny

2014-01-01

This unique reference, aimed at research topologists, gives an exposition of the 'pseudo-Anosov' theory of foliations of 3-manifolds. This theory generalizes Thurston's theory of surface automorphisms and reveals an intimate connection between dynamics, geometry and topology in 3 dimensions.

Kinetic Control of Intralayer Cobalt Coordination in Layered Hydroxides: CoxoctCoxtet(OH)2(Cl)x(H2O)n

International Nuclear Information System (INIS)

Neilson, James R.; Schwenzer, Birgit; Seshadri, Ram; Morse, Daniel E.

2009-01-01

We report the synthesis and characterization of new structural variants of the isotypic compound with the generic chemical formula, Co 1-0.5x oct Co x tet (OH) 2 (Cl) x (H 2 O) n , all modifications of an α-Co(OH) 2 lattice. We show that the occupancy of tetrahedrally coordinated cobalt sites and associated chloride ligands, x, is modulated by the rate of formation of the respective layered hydroxide salts from kinetically controlled aqueous hydrolysis at an air-water interface. This new level of structural control is uniquely enabled by the slow diffusion of a hydrolytic catalyst, a simple technique. Independent structural characterizations of the compounds separately describe various attributes of the materials on different length scales, revealing details hidden by the disordered average structures. The precise control over the population of distinct octahedrally and tetrahedrally coordinated cobalt ions in the lattice provides a gentle, generic method for modulating the coordination geometry of cobalt in the material without disturbing the lattice or using additional reagents. A mechanism is proposed to reconcile the observation of the kinetic control of the structure with competing interactions during the initial stages of hydrolysis and condensation.

A Note on the Dipole Coordinates

OpenAIRE

Kageyama, Akira; Sugiyama, Tooru; Watanabe, Kunihiko; Sato, Tetsuya

2004-01-01

A couple of orthogonal coordinates for dipole geometry are proposed for numerical simulations of plasma geophysics in the Earth's dipole magnetic field. These coordinates have proper metric profiles along field lines in contrast to the standard dipole coordinate system that is commonly used in analytical studies for dipole geometry.

Wavefield extrapolation in pseudo-depth domain

KAUST Repository

Ma, Xuxin; Alkhalifah, Tariq Ali

2012-01-01

Extrapolating seismic waves in Cartesian coordinate is prone to uneven spatial sampling, because the seismic wavelength tends to grow with depth, as velocity increase. We transform the vertical depth axis to a pseudo one using a velocity weighted mapping, which can effectively mitigate this wavelength variation. We derive acoustic wave equations in this new domain based on the direct transformation of the Laplacian derivatives, which admits solutions that are more accurate and stable than those derived from the kinematic transformation. The anisotropic versions of these equations allow us to isolate the vertical velocity influence and reduce its impact on modeling and imaging. The major benefit of extrapolating wavefields in pseudo-depth space is its near uniform wavelength as opposed to the normally dramatic change of wavelength with the conventional approach. Time wavefield extrapolation on a complex velocity shows some of the features of this approach.

Interface-engineered oxygen octahedral coupling in manganite heterostructures

Science.gov (United States)

Huijben, M.; Koster, G.; Liao, Z. L.; Rijnders, G.

2017-12-01

Control of the oxygen octahedral coupling (OOC) provides a large degree of freedom to manipulate physical phenomena in complex oxide heterostructures. Recently, local tuning of the tilt angle has been found to control the magnetic anisotropy in ultrathin films of manganites and ruthenates, while symmetry control can manipulate the metal insulator transition in nickelate thin films. The required connectivity of the octahedra across the heterostructure interface enforces a geometric constraint to the 3-dimensional octahedral network in epitaxial films. Such geometric constraint will either change the tilt angle to retain the connectivity of the corner shared oxygen octahedral network or guide the formation of a specific symmetry throughout the epitaxial film. Here, we will discuss the control of OOC in manganite heterostructures by interface-engineering. OOC driven magnetic and transport anisotropies have been realized in LSMO/NGO heterostructures. Competition between the interfacial OOC and the strain further away from the interface leads to a thickness driven sharp transition of the anisotropic properties. Furthermore, octahedral relaxation leading to a change of p-d hybridization driven by interfacial OOC appears to be the strongest factor in thickness related variations of magnetic and transport properties in epitaxial LSMO films on NGO substrates. The results unequivocally link the atomic structure near the interfaces to the macroscopic properties. The strong correlation between a controllable oxygen network and the functionalities will have significant impact on both fundamental research and technological application of correlated perovskite heterostructures. By controlling the interfacial OOC, it is possible to pattern in 3 dimensions the magnetization to achieve non-collinear magnetization in both in-plane and out of plane directions, thus making the heterostructures promising for application in orthogonal spin transfer devices, spin oscillators, and low

A co-ordinate system for reactor physics calculations in hexagonal geometry

International Nuclear Information System (INIS)

Burte, D.P.

1990-01-01

A method for generating all the geometric information concerning typical reactor physics calculations for a basically hexagonal reactor core or its sector involving any of the possible symmetries is presented. The geometrically allowed symmetries for regular hexagons are discussed. The approach is based on the choice of a suitable co-ordinate system, viz. one using three coplanar (including one redundant) axes, each at 120 0 with its cyclically preceding one. A code named KEKULE' is developed for a 2-D, finite difference, one-group diffusion analysis of a hexagonal core using the approach. It can cater to a full hexagonal core as well as to any symmetric sectorial part of it. The main feature of the code is that the input concerning geometry is a bare minimum. It is hoped that the approach presented will be useful even for the calculations for hexagonal fuel assemblies. (author)

Atomic Nuclei with Tetrahedral and Octahedral Symmetries

International Nuclear Information System (INIS)

Dudek, J.; Gozdz, A.; Schunck, N.

2003-01-01

We present possible manifestations of octahedral and tetrahedral symmetries in nuclei. These symmetries are associated with the O D h and T D d double point groups. Both of them have very characteristic finger-prints in terms of the nucleonic level properties - unique in the Fermionic universe. The tetrahedral symmetry leads to the four-fold degeneracies in the nucleonic spectra; it does not preserve the parity. The octahedral symmetry leads to the four-fold degeneracies in the nucleonic spectra as well but it does preserve the parity. Microscopic predictions have been obtained using mean-field theory based on the relativistic equations and confirmed by using ''traditional'' Schrodinger equation formalism. Calculations are performed in multidimensional deformation spaces using newly designed algorithms. We discuss some experimental fingerprints of the hypothetical new symmetries and possibilities of their verification through experiments. (author)

The luminescence properties of the octahedral uranate group in oxides with perovskite structure, ch. 3

International Nuclear Information System (INIS)

Hair, J.Th.W. de

1976-01-01

This chapter describes how the luminescence properties of the octahedral uranate group are influenced by the chemical constitution of its environment. Especially the quenching temperature of the emission is very sensitive. It is stronger influenced by the nature of the neighbouring B cations in the [100] direction than by the A cations in the [111] direction. This variation of the quenching temperature as a function of the chemical constitution of the host lattice is discussed in terms of a configurational coordinate model. The luminescence properties of uranium-activated oxides A 2+ La 3+ B + B'O 6 are also discussed. Remarkably enough in SrLaNaWO 6 -U the luminescence originates from UO 2 2+ groups. (Auth.)

Correlations of pseudo-random numbers of multiplicative sequence

International Nuclear Information System (INIS)

Bukin, A.D.

1989-01-01

An algorithm is suggested for searching with a computer in unit n-dimensional cube the sets of planes where all the points fall whose coordinates are composed of n successive pseudo-random numbers of multiplicative sequence. This effect should be taken into account in Monte-Carlo calculations with definite constructive dimension. The parameters of these planes are obtained for three random number generators. 2 refs.; 2 tabs

Fabricating Bis(phthalocyaninato) Terbium SIM into Tetrakis(phthalocyaninato) Terbium SMM with Enhanced Performance through Sodium Coordination.

Science.gov (United States)

Chen, Yuxiang; Liu, Chao; Ma, Fang; Qi, Dongdong; Liu, Qingyun; Sun, Hao-Ling; Jiang, Jianzhuang

2018-04-23

The non-peripherally substituted 1,4,8,11,15,18,22,25-octa(butoxy)-phthalocyanine-involved unsymmetrical heteroleptic bis(phthalocyaninato) terbium double-decker, Tb(Pc){H[Pc(α-OC 4 H 9 ) 8 ]} (Pc=unsubstituted phthalocyanine) (1), was revealed to exhibit typical single ion magnet (SIM) behavior with effective energy barrier, 180 K (125 cm -1 ), and blocking temperature, 2 K, due to the severe deviation of the terbium coordination polyhedron from square-antiprismatic geometry. Fabrication of this double-decker compound into the novel tetrakis(phthalocyaninato) terbium pseudo-quadruple-decker Na 2 {Tb(Pc)[Pc(α-OC 4 H 9 ) 8 ]} 2 (2) single molecule magnet (SMM) not only optimizes the coordination polyhedron of terbium ion towards the square-antiprismatic geometry and intensifies the coordination field strength, but more importantly significantly enhances the molecular magnetic anisotropy in the unsymmetrical bis(phthalocyaninato) double-decker unit, along with the change of the counter cation from H + of 1 to Na + of 2, leading to an significantly enhanced magnetic behavior with spin-reversal energy barrier, 528 K (367 cm -1 ), and blocking temperature, 25 K. The present result is surely helpful towards developing novel tetrapyrrole lanthanide SMMs through rational design and self-assembly from bis(tetrapyrrole) lanthanide single ion magnet (SIM) building block. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spherical spacelike geometries in static spherically symmetric spacetimes: Generalized Painlevè–Gullstrand coordinates, foliation, and embedding

Energy Technology Data Exchange (ETDEWEB)

Akbar, M.M., E-mail: akbar@utdallas.edu

2017-06-10

It is well known that static spherically symmetric spacetimes can admit foliations by flat spacelike hypersurfaces, which are best described in terms of the Painlevè–Gullstrand coordinates. The uniqueness and existence of such foliations were addressed earlier. In this paper, we prove, purely geometrically, that any possible foliation of a static spherically symmetric spacetime by an arbitrary codimension-one spherical spacelike geometry, up to time translation and rotation, is unique, and we find the algebraic condition under which it exists. This leads us to what can be considered as the most natural generalization of the Painlevè–Gullstrand coordinate system for static spherically symmetric metrics, which, in turn, makes it easy to derive generic conclusions on foliation and to study specific cases as well as to easily reproduce previously obtained generalizations as special cases. In particular, we note that the existence of foliation by flat hypersurfaces guarantees the existence of foliation by hypersurfaces whose Ricci curvature tensor is everywhere non-positive (constant negative curvature is a special case). The study of uniqueness and the existence concurrently solves the question of embeddability of a spherical spacelike geometry in one-dimensional higher static spherically symmetric spacetimes, and this produces known and new results geometrically, without having to go through the momentum and Hamiltonian constraints.

Pseudo-Cl estimators which do not mix E and B modes

International Nuclear Information System (INIS)

Smith, Kendrick M.

2006-01-01

Pseudo-C l quadratic estimators for CMB temperature and polarization power spectra have been used in the analysis pipelines of many CMB experiments, such as WMAP and Boomerang. In the polarization case, these estimators mix E and B modes, in the sense that the estimated B-mode power is nonzero for a noiseless CMB realization which contains only E modes. Recently, Challinor, and Chon showed that for moderately sized surveys (f sky ∼0.01), this mixing limits the gravity wave B-mode signal which can be detected using pseudo-C l estimators to T/S∼0.05. We modify the pseudo-C l construction, defining pure pseudo-C l estimators, which do not mix E and B modes in this sense. We study these estimators in detail for a survey geometry similar to that which has been proposed for the QUIET experiment, for a variety of noise levels, and both homogeneous and inhomogeneous noise. For noise levels l estimators. In the homogeneous case, we compute optimal power spectrum errors using a Fisher matrix approach, and show that our pure pseudo-C l estimators are roughly 80% of optimal, across a wide range of noise levels. There is no limit, imposed by the estimators alone, to the value of T/S which can be detected

Pseudo color ghost coding imaging with pseudo thermal light

Science.gov (United States)

Duan, De-yang; Xia, Yun-jie

2018-04-01

We present a new pseudo color imaging scheme named pseudo color ghost coding imaging based on ghost imaging but with multiwavelength source modulated by a spatial light modulator. Compared with conventional pseudo color imaging where there is no nondegenerate wavelength spatial correlations resulting in extra monochromatic images, the degenerate wavelength and nondegenerate wavelength spatial correlations between the idle beam and signal beam can be obtained simultaneously. This scheme can obtain more colorful image with higher quality than that in conventional pseudo color coding techniques. More importantly, a significant advantage of the scheme compared to the conventional pseudo color coding imaging techniques is the image with different colors can be obtained without changing the light source and spatial filter.

3D Object Metamorphosis with Pseudo Metameshes

Directory of Open Access Journals (Sweden)

MOCANU, B.

2015-02-01

Full Text Available In this paper we introduce a novel framework for 3D object metamorphosis, represented by closed triangular meshes. The systems returns a high quality transition sequence, smooth and gradual, that is visual pleasant and consistent to both source and target topologies. The method starts by parameterizing both the source and the target model to a common domain (the unit sphere. Then, the features selected from the two models are aligned by applying the CTPS C2a radial basis functions. We demonstrate how the selected approach can create valid warping by deforming the models embedded into the parametric domain. In the final stage, we propose and validate a novel algorithm to construct a pseudo-supermesh able to approximate both, the source and target 3D objects. By using the pseudo-supermesh we developed a morphing transition consistent with respect to both geometry and topology of the 3D models.

Bis(η2-ethylene[azanidediylbis(diisopropylphosphine selenide-κ2Se,Se′]iridium(III

Directory of Open Access Journals (Sweden)

Qian-Feng Zhang

2009-12-01

Full Text Available In the title compound, [Ir(η2-C2H42(C12H28NP2Se2], the central Ir atom is chelated by the [N(iPr2PSe2]− ligand via two Se atoms and is coordinated by two η2-ethylene molecules via four C atoms in an octahedral coordination geometry.

Analysis of Side-Wall Structure of Grown-in Twin-Type Octahedral Defects in Czochralski Silicon

Science.gov (United States)

Ueki, Takemi; Itsumi, Manabu; Takeda, Tadao

1998-04-01

We analyzed the side-wall structure of grown-in octahedral defects in Czochralski silicon standard wafers for large-scale integrated circuits. There are two types of twin octahedral defects: an overlapping type and an adjacent type. In the twin octahedral defects of the overlapping type, a hole is formed in the connection part. The side-wall layer in the hole part is formed continually and is the same thickness as the side-wall layers of both octahedrons. In the twin octahedral defects of the adjacent type, a partition layer is formed in the connection part. Our electron energy-loss spectroscopy analyses identified that the side-wall layer includes SiO2.

Octa-akis(4-amino-pyridine)-1κN,2κN-aqua-2κO-μ-carbonato-1:2κO,O':O''-dinickel(II) dichloride penta-hydrate.

Science.gov (United States)

Fun, Hoong-Kun; Sinthiya, A; Jebas, Samuel Robinson; Ravindran Durai Nayagam, B; Alfred Cecil Raj, S

2008-10-18

In the title compound, [Ni(2)(CO(3))(C(5)H(6)N(2))(8)(H(2)O)]Cl(2)·5H(2)O, one of the the Ni(II) ions is six-coordinated in a distorted octa-hedral geometry, with the equatorial plane defined by four pyridine N atoms from four amino-pyridine ligands, the axial positions being occupied by one water O and a carbonate O atom. The other Ni(II) ion is also six-coordinated, by four other pyridine N atoms from four other amino-pyridine ligands and two carbonate O atoms to complete a distorted octa-hedral geometry. In the crystal structure, mol-ecules are linked into an infinite three-dimensional network by O-H⋯O, N-H⋯Cl, N-H⋯O, O-H⋯N, C-H⋯O, C-H⋯N and C/N-H⋯π inter-actions involving the pyridine rings.

Synthesis, characterization, DFT and Td-dfT study of the [Fe(mnt(L(t-BuNC 2] octahedral complex (L = phen, bipy

Directory of Open Access Journals (Sweden)

Milton K. MorigakiI

2009-01-01

Full Text Available FeBr2 has reacted with an equivalent of mnt2- (mnt = cis-1,2-dicyanoethylene-1,2-dithiolate and the α-diimine L (L = 1,10'-phenantroline, 2,2'-bipyridine in THF solution, and followed by adding of t-butyl-isocyanide to give [Fe(mnt(L(t-BuNC2] neutral compound. The products were characterized by infrared, UV-visible and Mössbauer spectroscopy, besides thermogravimetric and conductivity data. The geometry in the equilibrium was calculated by the density functional theory and the electronic spectrum by the time-dependent. The experimental and theoretical results in good agreement have defined an octahedral geometry with two isocyanide neighbours. The π→π* intraligand electronic transition was not observed for cis-isomers in the near-IR spectral region.

Crystal structure of octakis(4-methoxypyridinium bis(4-methoxypyridine-κNtetrakis(thiocyanato-κNferrate(III bis[(4-methoxypyridine-κNpentakis(thiocyanato-κNferrate(III] hexakis(thiocyanato-κNferrate(III with iron in three different octahedral coordination environments

Directory of Open Access Journals (Sweden)

Aleksej Jochim

2018-03-01

Full Text Available The crystal structure of the title salt, (C6H8NO8[Fe(NCS4(C6H7NO2][Fe(NCS5(C6H7NO]2[Fe(NCS6], comprises three negatively charged octahedral FeIII complexes with different coordination environments in which the FeIII atoms are coordinated by a different number of thiocyanate anions and 4-methoxypyridine ligands. Charge balance is achieved by 4-methoxypyridinium cations. The asymmetric unit consists of three FeIII cations, one of which is located on a centre of inversion, one on a twofold rotation axis and one in a general position, and ten thiocyanate anions, two 4-methoxypyridine ligands and 4-methoxypyridinium cations (one of which is disordered over two sets of sites. Beside to Coulombic interactions between organic cations and the ferrate(III anions, weak N—H...S hydrogen-bonding interactions involving the pyridinium N—H groups of the cations and the thiocyanate S atoms of the complex anions are mainly responsible for the cohesion of the crystal structure.

Facile synthesis of octahedral Pt-Pd nanoparticles stabilized by silsesquioxane for the electrooxidation of formic acid

International Nuclear Information System (INIS)

Li, Yusong; Hao, Furui; Wang, Yihong; Zhang, Yihong; Ge, Cunwang; Lu, Tianhong

2014-01-01

Graphical abstract: The octahedral Pt-Pd alloy nanoparticles (octahedral Pt-Pd NPs) with dominant {111} facets were successfully synthesized through a facile route in the presence of octa(3-aminopropyl) silsesquioxane as the capping agent and complexing agent, methanol as the reductant and solvent. The octahedral Pt-Pd NPs display the significantly enhanced electrocatalytic activity, increased CO tolerance and favourable stability for the electrooxidation of formic acid. - Highlights: • Octa Pt-Pd nanoparticles were synthesized with silsesquioxane as capping agent. • Octa Pt-Pd nanoparticles display uniform morphology and favorable dispersibility. • Octa Pt-Pd nanoparticles have high catalytic activity for formic acid by direct process. - Abstract: The octahedral Pt-Pd alloy nanoparticles (octahedral Pt-Pd NPs) with dominant {111} facets were successfully synthesized through a facile route in the presence of octa(3-aminopropyl) silsesquioxane as the capping agent and complexing agent, methanol as the reductant and solvent. Their morphology, composition and structure were charactered by transmission electron microscopy (TEM), energy dispersive spectrum (EDS) and X-ray diffraction (XRD). The electrocatalytic activity, CO tolerance and stability of the octahedral Pt-Pd NPs for the electrooxidation of formic acid were investigated by cyclic voltammetry, CO stripping voltammetry and chronoamperometry, respectively. Compared with the Pt nanoparticles and commercial Pt black, the octahedral Pt-Pd NPs display a significantly enhanced electrocatalytic activity, increased CO tolerance and favourable stability for the electrooxidation of formic acid. Therefore, the octahedral Pt-Pd NPs might be an alternative candidate for the anode catalyst for the electrooxidation of formic acid in future

Crystal structure of a two-dimensional grid-type iron(II coordination polymer: poly[[diaquatetra-μ-cyanido-diargentate(Iiron(II] trans-1,2-bis(pyridin-2-ylethylene disolvate

Directory of Open Access Journals (Sweden)

Jintana Othong

2014-08-01

Full Text Available In the title compound, {[Ag2Fe(CN4(H2O2]·2C12H10N2}n, the asymmetric unit contains one FeII cation, two water molecules, two dicyanidoargentate(I anions and two uncoordinating 1,2-bis(pyridin-2-ylethylene (2,2′-bpe molecules. Each FeII atom is six-coordinated in a nearly regular octahedral geometry by four N atoms from dicyanidoargentate(I bridges and two coordinating water molecules. The FeII atoms are bridged by dicyanidoargentate(I units to give a two-dimensional layer with square-grid spaces. The intergrid spaces with interlayer distance of 6.550 (2 Å are occupied by 2,2′-bpe guest molecules which form O—H...N hydrogen bonds to the host layers. This leads to an extended three-dimensional supramolecular architecture. The structure of the title compound is compared with some related compounds containing dicyanidoargentate(I ligands and N-donor organic co-ligands.

COORDINATION COMPOUNDS OF 3D-METALS ACETYLACETONATES WITH THIOSEMICARBAZIDE

Directory of Open Access Journals (Sweden)

T. V. Koksharova

2015-03-01

Full Text Available Coordination Compounds of 3d-Metals acetylacetonates with Thiosemicarbazide were synthesized. Their physical and chemical properties and structure were studied by conductometry, IR spectroscopy, electronic spectroscopy, magnetochemistry and thermo-gravimetricstudies. The complexes compositions correspond to the formulas Co(L2(Acac and M(L(Acac, where M = Cu, Ni, Zn, HL is thiosemicarbazide, HAcac is acetylacetone. All of them are nonelectrolytes. Thiosemicarbazide is deprotonated and coordinated through the nitrogen and sulphur atoms with the formation of four-membered ring in all cases. Acetylacetonate co-ordination mode does not change at acetylacetonates with Thiosemicarbazide interaction. Copper(II and nickel(II complexes have square-planar structure, and cobalt(III complex is octahedral.

Co-ordination of heterovalent cation impurities in molten salts

International Nuclear Information System (INIS)

Andreoni, W.; Rovere, M.; Tosi, M.P.

1982-01-01

The local liquid structure around heterovalent cation impurities in molten chlorides is discussed in relation to spectroscopic data on solutions of transition metal ions. A tightly packed, low co-ordination shell is shown to be favoured by Coulomb ionic interactions for physically reasonable values of the size of the impurity. A competition between these forces and ''crystal field'' interactions favouring octahedral co-ordination is thus to be expected for many transition metal ions, as suggested by Gruen and McBeth. The transition observed for some transition metal ions from higher to lower co-ordination with increasing temperature is attributed primarily to entropy differences, that are roughly estimated in a solid-like model. (author)

2D corrugated magnesium carboxyphosphonate materials: topotactic transformations and interlayer "decoration" with ammonia.

Science.gov (United States)

Demadis, Konstantinos D; Famelis, Nikos; Cabeza, Aurelio; Aranda, Miguel A G; Colodrero, Rosario M P; Infantes-Molina, Antonia

2012-07-16

In this paper we report the synthesis and structural characterization of the 2D layered coordination polymer Mg(BPMGLY)(H(2)O)(2) (BPMGLY = bis-phosphonomethylglycine, (HO(3)PCH(2))(2)N(H)COO(2-)). The Mg ion is found in a slightly distorted octahedral environment formed by four phosphonate oxygens and two water molecules. The carboxylate group is deprotonated but noncoordinated. This compound is a useful starting material for a number of topotactic transformations. Upon heating at 140 °C one (of the two) Mg-coordinated water molecule is lost, with the archetype 2D structure maintaining itself. However, the octahedral Mg in Mg(BPMGLY)(H(2)O)(2) is now converted to trigonal bipyramidal in Mg(BPMGLY)(H(2)O). Upon exposure of the monohydrate Mg(BPMGLY)(H(2)O) compound to ammonia, one molecule of ammonia is inserted into the interlayer space and stabilized by hydrogen bonding. The 2D layered structure of the product Mg(BPMGLY)(H(2)O)(NH(3)) is still maintained, with Mg now acquiring a pseudo-octahedral environment. All of these topotactic transformations are also accompanied by changes in hydrogen bonding between the layers.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

The analysis revealed that the complexes possess a distorted octahedral geometry with the ligand coordinating in a uni-negative tridentate ONS fashion. The catalytic activity of complexes towards some C–C coupling reactions (viz., Kumada-Corriu, Suzuki-Miyaura and Sonogashira) has been examined. The complexes ...

Thermal, spectral, magnetic and biological studies of thiosemicarbazones complexes with metal ions: Cu(II), Co(II), Ni(II), Fe(III), Zn(II), Mn(II) and UO2(VI)

International Nuclear Information System (INIS)

Mashaly, M.M.; Seleem, H.S.; El-Behairy, M.A.; Habib, H.A.

2004-01-01

Thiosemicarbazones ligands, isatin-3-thiosemicarbazone(HIT) and N-acetylisatin-3-thiosemicarbazone (HAIT), which have tridentate ONN coordinating sites were prepared. The complexes of both ligands with Cu(II), Co(II), Ni(II), Fe(III), Zn(II), Mn(II) and UO 2 (VI) ions were isolated. The ligands and their metal complexes were characterized by elemental analysis, IR, UV-Vis and mass spectra, also by conductance, magnetic moment and TG-DSC measurements. All the transition metal complexes have octahedral configurations, except Cu-complexes which have planar geometry and the UO 2 (VI) complexes which have coordination number 8 and may acquire the distorted dodecahedral geometry. Thermal studies explored the possibility of obtaining new complexes. Inversion from octahedral to square-planar configuration occurred upon heating the parent Ni-HIAT complex to form the corresponding pyrolytic product. The antifungal activity against the tested organisms showed that some metal complexes enhanced the activity with respect to the parent ligands. (author)

Large zinc cation occupancy of octahedral sites in mechanically activated zinc ferrite powders

International Nuclear Information System (INIS)

Oliver, S. A.; Harris, V. G.; Hamdeh, H. H.; Ho, J. C.

2000-01-01

The cation site occupancy of a mechanically activated nanocrystalline zinc ferrite powder was determined as (Zn 0.55 2+ Fe 0.18 3+ ) tet [Zr 0.45 2+ Fe 1.82 3+ ] oct O 4 through analysis of extended x-ray absorption fine structure measurements, showing a large redistribution of cations between sites compared to normal zinc ferrite samples. The overpopulation of cations in the octahedral sites was attributed to the ascendance in importance of the ionic radii over the crystal energy and bonding coordination in determining which interstitial sites are occupied in this structurally disordered powder. Slight changes are observed in the local atomic environment about the zinc cations, but not the iron cations, with respect to the spinel structure. The presence of Fe 3+ on both sites is consistent with the measured room temperature magnetic properties. (c) 2000 American Institute of Physics

Thermal spectrum of pseudo-scalar glueballs and Debye screening mass from holography

Energy Technology Data Exchange (ETDEWEB)

Braga, Nelson R.F.; Ferreira, Luiz F. [Universidade Federal do Rio de Janeiro, Instituto de Fisica, Rio de Janeiro, RJ (Brazil)

2017-10-15

The finite temperature spectrum of pseudo-scalar glueballs in a plasma is studied using a holographic model. The 0{sup -+} glueball is represented by a pseudo-scalar (axion) field living in a five dimensional geometry that comes from a solution of Einstein equations for gravity coupled with a dilaton scalar field. The spectral function obtained from the model shows a clear peak corresponding to the quasi-particle ground state. Analyzing the variation of the position of the peak with temperature, we describe the thermal behavior of the Debye screening mass of the plasma. As a check of consistency, the zero temperature limit of the model is also investigated. The glueball masses obtained are consistent with previous lattice results. (orig.)

Construction of Insulin 18-mer Nanoassemblies Driven by Coordination to Iron(II) and Zinc(II) Ions at Distinct Sites

DEFF Research Database (Denmark)

Munch, Henrik K.; Nygaard, Jesper; Christensen, Niels Johan

2016-01-01

coordination with two different metal ions. Selective attachment of an abiotic 2,2′-bipyridine (bipy) ligand to HI, yielding HI–bipy, enabled ZnII-binding hexamers to SA into trimers of hexamers, [[HI–bipy]6]3, driven by octahedral coordination to a FeII ion. The structures were studied in solution by small...

Pseudo-set framing.

Science.gov (United States)

Barasz, Kate; John, Leslie K; Keenan, Elizabeth A; Norton, Michael I

2017-10-01

Pseudo-set framing-arbitrarily grouping items or tasks together as part of an apparent "set"-motivates people to reach perceived completion points. Pseudo-set framing changes gambling choices (Study 1), effort (Studies 2 and 3), giving behavior (Field Data and Study 4), and purchase decisions (Study 5). These effects persist in the absence of any reward, when a cost must be incurred, and after participants are explicitly informed of the arbitrariness of the set. Drawing on Gestalt psychology, we develop a conceptual account that predicts what will-and will not-act as a pseudo-set, and defines the psychological process through which these pseudo-sets affect behavior: over and above typical reference points, pseudo-set framing alters perceptions of (in)completeness, making intermediate progress seem less complete. In turn, these feelings of incompleteness motivate people to persist until the pseudo-set has been fulfilled. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Bis[1,3-bis(2,4,6-trimethylphenyl-2,3-dihydro-1H-imidazol-2-ylidene]dinitrosyl(tetrahydroborato-κ2H,H′tungsten(0

Directory of Open Access Journals (Sweden)

Heinz Berke

2011-01-01

Full Text Available In the title paramagnetic 19-electron neutral complex, [W(BH4(C21H24N22(NO2], the W(0 atom is coordinated by two 1,3-bis(2,4,6-trimethylphenylimidazol-2-ylidene (IMes carbene ligands, two NO groups and two H atoms of an η2-tetrahydroborate ligand. Depending on the number of coordination sites (n assigned to the BH4− ligand, the coordination geometry of the W atom may either be described as approximately trigonal–bipyramidal (n = 1 or as very distorted octahedral with the bridging H atoms filling two coordination positions (n = 2. In the latter case, the coplanar NO groups and bridging H atoms (r.m.s. deviation = 0.032 Å form one octahedral plane, with mutually trans-oriented carbene ligands. In the crystal, molecules are connected via C—H...O interactions.

Analytic geometry

CERN Document Server

Burdette, A C

1971-01-01

Analytic Geometry covers several fundamental aspects of analytic geometry needed for advanced subjects, including calculus.This book is composed of 12 chapters that review the principles, concepts, and analytic proofs of geometric theorems, families of lines, the normal equation of the line, and related matters. Other chapters highlight the application of graphing, foci, directrices, eccentricity, and conic-related topics. The remaining chapters deal with the concept polar and rectangular coordinates, surfaces and curves, and planes.This book will prove useful to undergraduate trigonometric st

Vector geometry

CERN Document Server

Robinson, Gilbert de B

2011-01-01

This brief undergraduate-level text by a prominent Cambridge-educated mathematician explores the relationship between algebra and geometry. An elementary course in plane geometry is the sole requirement for Gilbert de B. Robinson's text, which is the result of several years of teaching and learning the most effective methods from discussions with students. Topics include lines and planes, determinants and linear equations, matrices, groups and linear transformations, and vectors and vector spaces. Additional subjects range from conics and quadrics to homogeneous coordinates and projective geom

Kinetic control of intralayer cobalt coordination in layered hydroxides: Co(1-0.5x)(oct) Co(x)(tet) (OH)2 (Cl)x (H2O)n.

Science.gov (United States)

Neilson, James R; Schwenzer, Birgit; Seshadri, Ram; Morse, Daniel E

2009-12-07

We report the synthesis and characterization of new structural variants of the isotypic compound with the generic chemical formula, Co(1-0.5x)(oct) Co(x)(tet) (OH)2 (Cl)x (H2O)n, all modifications of an alpha-Co(OH)2 lattice. We show that the occupancy of tetrahedrally coordinated cobalt sites and associated chloride ligands, x, is modulated by the rate of formation of the respective layered hydroxide salts from kinetically controlled aqueous hydrolysis at an air-water interface. This new level of structural control is uniquely enabled by the slow diffusion of a hydrolytic catalyst, a simple technique. Independent structural characterizations of the compounds separately describe various attributes of the materials on different length scales, revealing details hidden by the disordered average structures. The precise control over the population of distinct octahedrally and tetrahedrally coordinated cobalt ions in the lattice provides a gentle, generic method for modulating the coordination geometry of cobalt in the material without disturbing the lattice or using additional reagents. A mechanism is proposed to reconcile the observation of the kinetic control of the structure with competing interactions during the initial stages of hydrolysis and condensation.

Octahedral tilt independent magnetism in confined GdTiO3 films

Science.gov (United States)

Need, R. F.; Isaac, B. J.; Kirby, B. J.; Borchers, J. A.; Stemmer, S.; Wilson, Stephen D.

2018-03-01

Low temperature polarized neutron reflectometry measurements are presented, exploring the evolution of ferrimagnetism in thin GdTiO3 films embedded within a SrTiO3 matrix. In GdTiO3 films thinner than ˜4 nm, the TiO6 octahedral tilts endemic to GdTiO3 coherently relax toward the undistorted, cubic phase of SrTiO3. Our measurements indicate that the ferrimagnetic state within the GdTiO3 layers survives as these TiO6 octahedral tilts are suppressed. Furthermore, our data suggest that layers of suppressed magnetization (i.e., magnetic dead layers) develop within the GdTiO3 layer at each GdTiO3/SrTiO3 interface and explain the apparent magnetization suppression observed in thin GdTiO3 films when using volume-averaged techniques. Our data show that the low temperature magnetic moment inherent to the core GdTiO3 layers is only weakly impacted as the octahedral tilt angles are suppressed by more than 50% and the t2 g bandwidth is dramatically renormalized.

Copper(II) and zinc(II) as metal-carboxylate coordination complexes based on (1-methyl-1H-benzo[d]imidazol-2-yl) methanol derivative: Synthesis, crystal structure, spectroscopy, DFT calculations and antioxidant activity

Science.gov (United States)

Benhassine, Anfel; Boulebd, Houssem; Anak, Barkahem; Bouraiou, Abdelmalek; Bouacida, Sofiane; Bencharif, Mustapha; Belfaitah, Ali

2018-05-01

This work presents a combined experimental and theoretical study of two new metal-carboxylate coordination compounds. These complexes were prepared from (1-methyl-1H-benzimidazol-2-yl)methanol under mild conditions. The structures of the prepared compounds were characterized by single-crystal X-ray analysis, FTIR and UV-Vis spectroscopy. In the Cupper complex, the Cu(II) ion is coordinated by two ligands, which act as bidentate chelator through the non-substituted N and O atoms, and two carboxylicg oxygen atoms, displaying a hexa-coordinated compound in a distorted octahedral geometry, while in the Zinc complex the ligand is ligated to the Zn(II) ion in monodentate fashion through the N atom, and the metal ion is also bonded to carboxylic oxygen atoms. The tetra-coordinated compound displays a distorted tetrahedral shape. The density functional theory calculations are carried out for the determination of the optimized structures. The electronic transitions and fundamental vibrational wave numbers are calculated and are in good agreement with experimental. In addition, the ligand and its Cu(II) and Zn(II) complexes were screened and evaluated for their potential as DPPH radical scavenger.

Crystal structure of {2,2′-[N,N′-bis(pyridin-2-ylmethylcyclohexane-trans-1,2-diyldi(nitrilo]diacetato}cobalt(III hexafluoridophosphate

Directory of Open Access Journals (Sweden)

Craig C. McLauchlan

2015-04-01

Full Text Available The title compound [Co(C22H26N4O4]PF6, commonly known as [Co(bpcd]PF6, where bpcd2− is derived from the historical ligand name N,N′-bis(2-pyridylmethyl-trans-1,2-diaminocyclohexane-N,N′-diacetate, crystallized by slow evaporation of a saturated acetonitrile solution in air. The cation of the hexafluoridophosphate salt has the CoIII atom in a distorted octahedral coordination geometry provided by an N4O2 donor atom set. The acetate groups, which are oriented trans with respect to each other, exhibit monodentate coordination whereas the pyridyl N atoms are coordinating in a cis configuration. The geometry of the cation is compared to the geometries of other diamino diacetate complexes with CoIII.

Poly[di-μ2-aqua-μ5-(pyridine-2,6-dicarboxylato-μ3-(pyridine-2,6-dicarboxylato-cobalt(IIdisodium

Directory of Open Access Journals (Sweden)

Alexander N. Boyko

2011-12-01

Full Text Available In the title compound, [CoNa2(C7H3NO42(H2O2]n, the CoII atom is coordinated by two pyridine N atoms and four carboxylate O atoms from two doubly deprotonated pyridine-2,6-dicarboxylate ligands in a distorted octahedral geometry. One Na+ cation is coordinated by three carboxylate O atoms and two water molecules and the other is coordinated by five carboxylate O atoms and two water molecules in an irregular geometry. The bis(pyridine-2,6-dicarboxylatocobalt complex units are connected by Na+ cations and bridging water molecules into a three-dimensional coordination network. O—H...O hydrogen bonds are formed between the water molecules and the carboxylate O atoms.

Discrete pseudo-integrals

Czech Academy of Sciences Publication Activity Database

Mesiar, Radko; Li, J.; Pap, E.

2013-01-01

Roč. 54, č. 3 (2013), s. 357-364 ISSN 0888-613X R&D Projects: GA ČR GAP402/11/0378 Institutional support: RVO:67985556 Keywords : concave integral * pseudo-addition * pseudo-multiplication Subject RIV: BA - General Mathematics Impact factor: 1.977, year: 2013 http://library.utia.cas.cz/separaty/2013/E/mesiar-discrete pseudo-integrals.pdf

Large zinc cation occupancy of octahedral sites in mechanically activated zinc ferrite powders

Energy Technology Data Exchange (ETDEWEB)

Oliver, S. A. [Center for Electromagnetic Research, Northeastern University, Boston, Massachusetts 02115 (United States); Harris, V. G. [Complex Materials Section, Code 6342, Naval Research Laboratory, Washington, DC 20375 (United States); Hamdeh, H. H. [Department of Physics, Wichita State University, Wichita, Kansas 67260 (United States); Ho, J. C. [Department of Physics, Wichita State University, Wichita, Kansas 67260 (United States)

2000-05-08

The cation site occupancy of a mechanically activated nanocrystalline zinc ferrite powder was determined as (Zn{sub 0.55}{sup 2+}Fe{sub 0.18}{sup 3+}){sub tet}[Zr{sub 0.45}{sup 2+}Fe{sub 1.82}{sup 3+}]{sub oct}O{sub 4} through analysis of extended x-ray absorption fine structure measurements, showing a large redistribution of cations between sites compared to normal zinc ferrite samples. The overpopulation of cations in the octahedral sites was attributed to the ascendance in importance of the ionic radii over the crystal energy and bonding coordination in determining which interstitial sites are occupied in this structurally disordered powder. Slight changes are observed in the local atomic environment about the zinc cations, but not the iron cations, with respect to the spinel structure. The presence of Fe{sup 3+} on both sites is consistent with the measured room temperature magnetic properties. (c) 2000 American Institute of Physics.

Crystal structure of tetraaqua(5,5′-dimethyl-2,2′-bipyridyl-κ2N,N′iron(II sulfate

Directory of Open Access Journals (Sweden)

Yamine Belamri

2014-12-01

Full Text Available In the title compound, [Fe(C12H12N2(H2O4]SO4, the central FeII ion is coordinated by two N atoms from the 5,5′-dimethyl-2,2′-bipyridine ligand and four water O atoms in a distorted octahedral geometry. The Fe—O coordination bond lengths vary from 2.080 (3 to 2.110 (3 Å, while the two Fe—N coordination bonds have practically identical lengths [2.175 (3 and 2.177 (3 Å]. The chelating N—Fe—N angle of 75.6 (1° shows the largest deviation from an ideal octahedral geometry; the other coordination angles deviate from ideal values by 0.1 (1 to 9.1 (1°. O—H...O hydrogen bonding between the four aqua ligands of the cationic complex and four O-atom acceptors of the anion leads to the formation of layers parallel to the ab plane. Neighbouring layers further interact by means of C—H...O and π–π interactions involving the laterally positioned bipyridine rings. The perpendicular distance between π–π interacting rings is 3.365 (2 Å, with a centroid–centroid distance of 3.702 (3 Å.

Developments in special geometry

International Nuclear Information System (INIS)

Mohaupt, Thomas; Vaughan, Owen

2012-01-01

We review the special geometry of N = 2 supersymmetric vector and hypermultiplets with emphasis on recent developments and applications. A new formulation of the local c-map based on the Hesse potential and special real coordinates is presented. Other recent developments include the Euclidean version of special geometry, and generalizations of special geometry to non-supersymmetric theories. As applications we discuss the proof that the local r-map and c-map preserve geodesic completeness, and the construction of four- and five-dimensional static solutions through dimensional reduction over time. The shared features of the real, complex and quaternionic version of special geometry are stressed throughout.

Cd(II) and Zn(II) thiocyanate coordination compounds with 3-ethylpyridine. Synthesis, crystal structures and properties

Energy Technology Data Exchange (ETDEWEB)

Neumann, Tristan; Jess, Inke; Dos Santos Cunha, Cesar; Terraschke, Huayna; Naether, Christian [Kiel Univ. (Germany). Inst. fuer Anorganische Chemie

2018-04-01

Reaction of Cd(NCS){sub 2} and Zn(NCS){sub 2} with 3-ethylpyridine leads to the formation of compounds of compositions M(NCS){sub 2}(3-ethylpyridine){sub 4} (M=Cd, 1-Cd; Zn, 1-Zn) and M(NCS){sub 2}(3-ethylpyridine){sub 2} (M=Cd, 2-Cd; Zn, 2-Zn). 1-Cd and 1-Zn are isotypic and form discrete complexes in which the metal cations are octahedrally coordinated by two trans-coordinating N-bonded thiocyanate anions and four 3-ethylpyridine co-ligands. In 2-Cd the cations are also octahedrally coordinated but linked into chains by pairs of μ-1,3-bridging anionic ligands. 2-Zn is built up of discrete complexes, in which the Zn cation is tetrahedrally coordinated by two N-bonded thiocyanate anions and two 3-ethylpyridine co-ligands. Compounds 1-Cd, 2-Cd and 2-Zn can be prepared in a pure state, whereas 1-Zn is unstable and transforms on storage into 2-Zn. If 1-Cd and 1-Zn are heated, a transformation into 2-Cd, respectively 2-Zn is observed. Luminescence measurements reveal that 1-Cd, 2-Cd and 2-Zn emit light in the blue spectral range with maxima at, respectively, 21724, 21654 and 22055 cm{sup -1}, assigned to ligand-based luminescence.

Bis(3-acetyl-6-methyl-2-oxo-2H-pyran-4-olatobis(dimethyl sulfoxidenickel(II

Directory of Open Access Journals (Sweden)

Amel Djedouani

2009-10-01

Full Text Available In the title compound, [Ni(C8H7O42{(CH32SO}2], the NiII atom is located on a crystallographic centre of symmetry and has a distorted octahedral coordination geometry of type MO6. The bidentate dehydroacetic acid (DHA ligands occupy the equatorial plane of the complex in a trans configuration, and the dimethyl sulfoxide (DMSO ligands are weakly coordinated through their O atoms in the axial positions.

Pseudo-Newtonian Equations for Evolution of Particles and Fluids in Stationary Space-times

Energy Technology Data Exchange (ETDEWEB)

Witzany, Vojtěch; Lämmerzahl, Claus, E-mail: vojtech.witzany@zarm.uni-bremen.de, E-mail: claus.laemmerzahl@zarm.uni-bremen.de [ZARM, Universität Bremen, Am Fallturm, D-28359 Bremen (Germany)

2017-06-01

Pseudo-Newtonian potentials are a tool often used in theoretical astrophysics to capture some key features of a black hole space-time in a Newtonian framework. As a result, one can use Newtonian numerical codes, and Newtonian formalism, in general, in an effective description of important astrophysical processes such as accretion onto black holes. In this paper, we develop a general pseudo-Newtonian formalism, which pertains to the motion of particles, light, and fluids in stationary space-times. In return, we are able to assess the applicability of the pseudo-Newtonian scheme. The simplest and most elegant formulas are obtained in space-times without gravitomagnetic effects, such as the Schwarzschild rather than the Kerr space-time; the quantitative errors are smallest for motion with low binding energy. Included is a ready-to-use set of fluid equations in Schwarzschild space-time in Cartesian and radial coordinates.

Geometry, algebra and applications from mechanics to cryptography

CERN Document Server

Encinas, Luis; Gadea, Pedro; María, Mª

2016-01-01

This volume collects contributions written by different experts in honor of Prof. Jaime Muñoz Masqué. It covers a wide variety of research topics, from differential geometry to algebra, but particularly focuses on the geometric formulation of variational calculus; geometric mechanics and field theories; symmetries and conservation laws of differential equations, and pseudo-Riemannian geometry of homogeneous spaces. It also discusses algebraic applications to cryptography and number theory. It offers state-of-the-art contributions in the context of current research trends. The final result is a challenging panoramic view of connecting problems that initially appear distant.

Reality of Energy Spectra in Multi-dimensional Hamiltonians Having Pseudo Hermiticity with Respect to the Exchange Operator

International Nuclear Information System (INIS)

Nanayakkara, Asiri

2005-01-01

The pseudo Hermiticity with respect to the exchange operators of N-D complex Hamiltonians is investigated. It is shown that if an N-D Hamiltonian is pseudo Hermitian and any eigenfunction of it retains π α T symmetry then the corresponding eigen value is real, where π α is an exchange operator with respect to the permutation α of coordinates and T is the time reversal operator. We construct a special class of N-D pseudo Hermitian Hamiltonians with respect to exchange operators from both N/2-D and N-D general complex Hamiltonians. Examples are presented for Hamiltonians with πT symmetry (π:x↔y, p x ↔p y ) and the reality of these systems are investigated.

Some questions of differential geometry in the large

CERN Document Server

Shikin, E V

1996-01-01

This collection contains articles that present recent results by geometers in Russia and the Ukraine. Papers in the collection deal with various questions related to the structure, symmetries, and embeddings of submanifolds in Euclidean and pseudo-Euclidian spaces. This collection offers a review of the challenges facing specialists in geometry in the large and features current research in the field.

Crystal structure of the coordination polymer [FeIII2{PtII(CN4}3

Directory of Open Access Journals (Sweden)

Maksym Seredyuk

2015-01-01

Full Text Available The title complex, poly[dodeca-μ-cyanido-diiron(IIItriplatinum(II], [FeIII2{PtII(CN4}3], has a three-dimensional polymeric structure. It is built-up from square-planar [PtII(CN4]2− anions (point group symmetry 2/m bridging cationic [FeIIIPtII(CN4]+∞ layers extending in the bc plane. The FeII atoms of the layers are located on inversion centres and exhibit an octahedral coordination sphere defined by six N atoms of cyanide ligands, while the PtII atoms are located on twofold rotation axes and are surrounded by four C atoms of the cyanide ligands in a square-planar coordination. The geometrical preferences of the two cations for octahedral and square-planar coordination, respectively, lead to a corrugated organisation of the layers. The distance between neighbouring [FeIIIPtII(CN4]+∞ layers corresponds to the length a/2 = 8.0070 (3 Å, and the separation between two neighbouring PtII atoms of the bridging [PtII(CN4]2− groups corresponds to the length of the c axis [7.5720 (2 Å]. The structure is porous with accessible voids of 390 Å3 per unit cell.

Noncommutative geometry and twisted conformal symmetry

International Nuclear Information System (INIS)

Matlock, Peter

2005-01-01

The twist-deformed conformal algebra is constructed as a Hopf algebra with twisted coproduct. This allows for the definition of conformal symmetry in a noncommutative background geometry. The twisted coproduct is reviewed for the Poincare algebra and the construction is then extended to the full conformal algebra. The case of Moyal-type noncommutativity of the coordinates is considered. It is demonstrated that conformal invariance need not be viewed as incompatible with noncommutative geometry; the noncommutativity of the coordinates appears as a consequence of the twisting, as has been shown in the literature in the case of the twisted Poincare algebra

Optimization of strong and weak coordinates

NARCIS (Netherlands)

Swart, M.; Bickelhaupt, F.M.

2006-01-01

We present a new scheme for the geometry optimization of equilibrium and transition state structures that can be used for both strong and weak coordinates. We use a screening function that depends on atom-pair distances to differentiate strong coordinates from weak coordinates. This differentiation

Polymer complexes.. XXXX. Supramolecular assembly on coordination models of mixed-valence-ligand poly[1-acrylamido-2-(2-pyridyl)ethane] complexes

Science.gov (United States)

El-Sonbati, A. Z.; El-Bindary, A. A.; Diab, M. A.

2003-02-01

The build-up of polymer metallic supramolecules based on homopolymer (1-acrylamido-2-(2-pyridyl)ethane (AEPH)) and ruthenium, rhodium, palladium as well as platinum complexes has been pursued with great interest. The homopolymer shows three types of coordination behaviour. In the mixed valence paramagnetic trinuclear polymer complexes [( 11)+( 12)] in the paper and in mononuclear polymer complexes ( 1)-( 5) it acts as a neutral bidentate ligand coordinating through the N-pyridine and NH-imino atoms, while in the mixed ligand diamagnetic poly-chelates, which are obtained from the reaction of AEPH with PdX 2 and KPtCl 4 in the presence of N-heterocyclic base consisting of polymer complexes ( 9)+( 10), and in monouclear compounds ( 6)-( 8), it behaves as a monobasic bidentate ligand coordinating through the same donor atoms. In mononuclear compounds ( 13)+( 14) it acts as a monobasic and neutral bidentate ligand coordinating only through the same donor atoms. Monomeric distorted octahedral or trimeric chlorine-bridged, approximately octahedral structures are proposed for these polymer complexes. The poly-chelates are of 1:1, 1:2 and 3:2 (metal-homopolymer) stoichiometry and exhibit six coordination. The values of ligand field parameters were calculated. The homopolymer and their polymer complexes have been characterized physicochemically.

A first course in geometry

CERN Document Server

Walsh, Edward T

2014-01-01

This introductory text is designed to help undergraduate students develop a solid foundation in geometry. Early chapters progress slowly, cultivating the necessary understanding and self-confidence for the more rapid development that follows. The extensive treatment can be easily adapted to accommodate shorter courses. Starting with the language of mathematics as expressed in the algebra of logic and sets, the text covers geometric sets of points, separation and angles, triangles, parallel lines, similarity, polygons and area, circles, space geometry, and coordinate geometry. Each chapter incl

Perisplenic Pseudo

International Nuclear Information System (INIS)

Kim, Hyo Heon; Cho, Sin Young; Suh, Hong Kil; Kim, Ji Hyeon; Choi, Chul Soon; Lee, Eil Seong; Kang, Ik Won

1995-01-01

Perisplenic pseudo 'fluid collection' is one of the rare normal variations. Its frequency and sonographic findings for the differentiation from true perisplenic fluid collection have not been well described. Thus, we performed this study. The examination was performed with special attention to the splenic and perisplenic areas. We excluded patients with proved or suspected liver cirrhosis, pancreatic diseases,and abdominal trauma from the study population, but did not exclude the patients with chronic hepatitis and the carriers of hepatitis B virus. Of the examined 4794 patients, 8 cases showed perisplenic pseudo 'fluid collection'. Two of them were confirmed with computed tomography and liver scan, and six were inferred from the fact proved to be a part of the left lobe extension of the liver by tracing with the transducer. All cases ofperisplenic pseudo 'fluid collection' showed hypoechoic crescent area with hepatic ductal echoes. Perisplenic pseudo 'fluid collection' is very rare. The helpful findings for the differentiation from true fluid collection are the hepatic ductal echoes seen in the normal liver, proof of continuation into remained voluminous liver by tracing with the transducer. High awareness of it would prevent further unnecessary studies such as computed tomography and liver scan

Modular construction of oxide structures--compositional control of transition metal coordination environments.

Science.gov (United States)

Tenailleau, Christophe; Allix, Mathieu; Claridge, John B; Hervieu, Maryvonne; Thomas, Michael F; Hirst, James P; Rosseinsky, Matthew J

2008-06-18

The effects of reaction temperature and pO2 were investigated on a series of (Ba,Ca,Nd)FeO3-delta perovskite systems in order to isolate phases containing ordered arrangements of the distinct vacancy and cation ordering patterns identified in less compositionally complex iron oxide systems. Initial synthesis in air at high temperature yields cubic perovskite phases (I) with average iron oxidation states higher than 3; selected area electron diffraction together with diffuse features observed in the synchrotron X-ray diffraction (SXRD) patterns of these materials show evidence of small domains of short-range cation and vacancy order. Annealing these materials in nitrogen or in a sealed tube in the presence of an NiO/Ni buffer yielded the Fe(3+) phase Ca2Ba2Nd2Fe6O16 (II), closely related to Sr2LaFe3O8 but with partial cation order as well as anion order present the larger Ba cations are largely present in the 12-coordinate site between the octahedral iron layers, and Ca is largely present in 10-coordinate sites between octahedral and tetrahedral sites. Further reduction of Ca2Ba2Nd2Fe6O16 using a Zr getter yields the mixed-valence phase Ca2Ba2Nd2Fe6O15.6 (III). The structure of III was solved by maximum entropy analysis of XRD data coupled with analysis of high-temperature neutron diffraction data and refined against combined SXRD and high-Q ambient-temperature neutron data. This material crystallizes in a 20-fold perovskite super cell (Imma, a approximately square root(2 x a(p), b approximately 10 x a(p), c approximately square root(x 2a(p)) and can be visualized as an intergrowth between brownmillerite (Ca2Fe2O5) and the YBa2Fe3O8 structure. There are three distinct iron coordination environments, octahedral (O), square-pyramidal (Sp), and trigonal planar (Tp, formed by distorting the tetrahedral site in brownmillerite), which form a Sp-O-Tp-O-Sp repeat. Bond valence calculations indicate that Tp is an Fe(2+) site, while the O and Sp sites are Fe(3+). The A

A two-dimensional layered Cd(II) coordination polymer with a three-dimensional supramolecular architecture incorporating mixed multidentate N- and O-donor ligands.

Science.gov (United States)

Huang, Qiu-Ying; Su, Ming-Yang; Meng, Xiang-Ru

2015-06-01

The combination of N-heterocyclic and multicarboxylate ligands is a good choice for the construction of metal-organic frameworks. In the title coordination polymer, poly[bis{μ2-1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole-κ(2)N(3):N(4)}(μ4-butanedioato-κ(4)O(1):O(1'):O(4):O(4'))(μ2-butanedioato-κ(2)O(1):O(4))dicadmium], [Cd(C4H4O4)(C9H8N6)]n, each Cd(II) ion exhibits an irregular octahedral CdO4N2 coordination geometry and is coordinated by four O atoms from three carboxylate groups of three succinate (butanedioate) ligands and two N atoms from two 1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole (bimt) ligands. Cd(II) ions are connected by two kinds of crystallographically independent succinate ligands to generate a two-dimensional layered structure with bimt ligands located on each side of the layer. Adjacent layers are further connected by hydrogen bonding, leading to a three-dimensional supramolecular architecture in the solid state. Thermogravimetric analysis of the title polymer shows that it is stable up to 529 K and then loses weight from 529 to 918 K, corresponding to the decomposition of the bimt ligands and succinate groups. The polymer exhibits a strong fluorescence emission in the solid state at room temperature.

Perisplenic Pseudo

Energy Technology Data Exchange (ETDEWEB)

Kim, Hyo Heon; Cho, Sin Young; Suh, Hong Kil; Kim, Ji Hyeon; Choi, Chul Soon; Lee, Eil Seong; Kang, Ik Won [Hallym University College of Medicine, Chuncheon (Korea, Republic of)

1995-12-15

Perisplenic pseudo 'fluid collection' is one of the rare normal variations. Its frequency and sonographic findings for the differentiation from true perisplenic fluid collection have not been well described. Thus, we performed this study. The examination was performed with special attention to the splenic and perisplenic areas. We excluded patients with proved or suspected liver cirrhosis, pancreatic diseases,and abdominal trauma from the study population, but did not exclude the patients with chronic hepatitis and the carriers of hepatitis B virus. Of the examined 4794 patients, 8 cases showed perisplenic pseudo 'fluid collection'. Two of them were confirmed with computed tomography and liver scan, and six were inferred from the fact proved to be a part of the left lobe extension of the liver by tracing with the transducer. All cases ofperisplenic pseudo 'fluid collection' showed hypoechoic crescent area with hepatic ductal echoes. Perisplenic pseudo 'fluid collection' is very rare. The helpful findings for the differentiation from true fluid collection are the hepatic ductal echoes seen in the normal liver, proof of continuation into remained voluminous liver by tracing with the transducer. High awareness of it would prevent further unnecessary studies such as computed tomography and liver scan

Syntheses and Characterization of Some Tetradentate Schiff-Base Complexes and Their Heteroleptic Analogues

Directory of Open Access Journals (Sweden)

A. A. Osowole

2008-01-01

Full Text Available VO(IV, Ni(II and Cu(II complexes of the asymmetric Schiff base [(HOC6H3(OCH3C(C6H5:N(CH2CH2N:C(CH3CH:C(C6H5OH], and their heteroleptic analogues with triphenyl phosphine and 2,2’-bipyridine have been synthesized and characterized by elemental analyses, conductance, magnetic, infrared and electronic spectral measurements. The ligand is tetradentate coordinating via the imine N and enolic O atoms. The Ni(II and Cu(II complexes adopt a four coordinate square planar geometry, the VO(IV complex is five coordinate square-pyramidal and the heteroleptic complexes are 6-coordinate, octahedral. The assignment of geometry is collaborated by magnetic moments and electronic spectra measurements. The compounds are non-electrolyte in nitromethane and are magnetically dilute.

A vector space approach to geometry

CERN Document Server

Hausner, Melvin

2010-01-01

The effects of geometry and linear algebra on each other receive close attention in this examination of geometry's correlation with other branches of math and science. In-depth discussions include a review of systematic geometric motivations in vector space theory and matrix theory; the use of the center of mass in geometry, with an introduction to barycentric coordinates; axiomatic development of determinants in a chapter dealing with area and volume; and a careful consideration of the particle problem. 1965 edition.

Diaquabis(dimethyl sulfoxide-κObis(saccharinato-κNcobalt(II

Directory of Open Access Journals (Sweden)

Fezile S. W. Potwana

2011-12-01

Full Text Available The title complex, [Co(C7H4NO3S2(C2H6OS2(H2O2], contains a Co2+ cation in an octahedral coordination environment. The metal atom is surrounded by two different neutral ligands, namely dimethylsulfoxide (DMSO and water, each coordinating through the O atom. The anionic saccharinate (sac; 1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-ide ligand coordinates through the N atom. Each of the three similar ligand pairs is in a trans configuration with respect to each other. The Co atom lies on a crystallographic center of symmetry and the octahedral geometry is not significantly distorted. A short O—H...O hydrogen bond is present between a water H atom and the ketone O atom; two longer hydrogen bonds (intra- and intermolecular are also present between a water H and a sulfonic O atom, forming a supramolecular assembly through head-to-tail aggregation between adjacent complexes.

Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3

International Nuclear Information System (INIS)

Meyer, Kai-Christian; Gröting, Melanie; Albe, Karsten

2015-01-01

The kinetics of octahedral tilt transitions in the lead-free relaxor material sodium bismuth titanate Na 1/2 Bi 1/2 TiO 3 (NBT) is investigated by electronic structure calculations within density functional theory. Energy barriers for transitions between tetragonal, rhombohedral and orthorhombic tilts in cation configurations with [001]- and [111]-order on the A-sites are determined by nudged elastic band calculations. By tilting entire layers of octahedra simultaneously we find that the activation energy is lower for structures with 001-order compared to such with 111-order. The energetic coupling between differently tilted layers is, however, negligibly small. By introducing a single octahedral defect we create local tilt disorder and find that the deformation energy of the neighboring octahedra is less in a rhombohedral than in a tetragonal structure. By successively increasing the size of clusters of orthorhombic defects in a rhombohedral matrix with 001-order, we determine a critical cluster size of about 40 Å . Thus groups of about ten octahedra can be considered as nuclei for polar nanoregions, which are the cause of the experimentally observed relaxor behavior of NBT. - Graphical abstract: Nine orthorhombic oxygen octahedral tilt defects in a rhombohedral tilt configuration. - Highlights: • Chemical order influences energy barriers of octahedral tilt transitions. • The octahedral deformation energy is lower in rhombohedral phases. • Tilt defect clusters are more likely in rhombohedral structures. • Tilt defect clusters can act as nuclei for polar nanoregions

High-resolution Al L2,3-edge x-ray absorption near edge structure spectra of Al-containing crystals and glasses: coordination number and bonding information from edge components

International Nuclear Information System (INIS)

Weigel, C; Calas, G; Cormier, L; Galoisy, L; Henderson, G S

2008-01-01

High-resolution Al L 2,3 -edge x-ray absorption near edge structure (XANES) spectra have been measured in selected materials containing aluminium in 4-, 5- and 6-coordination. A shift of 1.5 eV is observed between the onset of [4] Al and [6] Al L 2,3 -edge XANES, in agreement with the magnitude of the shift observed at the Al K-edge. The differences in the position and shape of low-energy components of Al L 2,3 -edge XANES spectra provide a unique fingerprint of the geometry of the Al site and of the nature of Al-O chemical bond. The high resolution allows the calculation of electronic parameters such as the spin-orbit coupling and exchange energy using intermediate coupling theory. The electron-hole exchange energy decreases in tetrahedral as compared to octahedral symmetry, in relation with the increased screening of the core hole in the former. Al L 2,3 -edge XANES spectra confirm a major structural difference between glassy and crystalline NaAlSi 2 O 6 , with Al in 4- and 6-coordination, respectively, Al coordination remaining unchanged in NaAl 1-x Fe x Si 2 O 6 glasses, as Fe is substituted for Al

cis-Difluoridobis(1,10-phenanthroline)chromium(III) perchlorate monohydrate

DEFF Research Database (Denmark)

Birk, Torben; Bendix, Jesper; Weihe, Högni

2008-01-01

The title complex, [CrF(2)(C(12)H(8)N(2))(2)]ClO(4)·H(2)O, displays a slightly distorted octa-hedral coordination geometry around the central chromium(III) ion. The Cr environment is composed of a cis arrangement of two 1,10-phenanthroline [average Cr(III)-N = 2.0726 (10) Å] and two fluoride [ave...

SYNTHESIS AND CHARACTERIZATION OF NOVEL M(II) (M = Mn(II ...

African Journals Online (AJOL)

The coordination chemistry towards the M(II) metal centre (M = Mn, Ni, Cu or ... On continuing our work in the field of the synthesis of hydrazide ligand and the studies of ... The 1H and 13C NMR spectra of the Schiff base were recorded in CDCl3 on a ..... The octahedral geometry can be supported by the d–d transition bands ...

Bis(1H-imidazole-κN3bis(1-naphthaleneacetato-κ2O,O′cadmium(II

Directory of Open Access Journals (Sweden)

Hong-Mian Wu

2008-05-01

Full Text Available In the mononuclear title compound, [Cd(C12H9O22(C3H4N22], the CdII centre has a distorted octahedral coordination geometry defined by four O atoms from two naphthaleneacetate ligands and two N atoms from two imidazole ligands. The molecules are linked by N—H...O hydrogen bonds, forming a layer network.

Syntheses, spectroscopic and magnetic properties of polystyrene-anchored coordination compounds of thiazolidinone

Directory of Open Access Journals (Sweden)

D. Kumar

2014-01-01

Full Text Available The reaction between polystyrene 3-formylsalicylate and furoic acid hydrazide in DMF in the presence of ethyl acetate results in the formation of polystyrene N-(2-carbamoylfuranyl-3'-carboxy-2'-hydroxybenzylideneimine (I. A benzene suspension of I reacts with mercaptoacetic acid and forms the polystyrene N-(2-carbamoylfuranyl-C-(3'-carboxy-2'-hydroxyphenylthiazolidin-4-one, PSCH2–LH2 (II. A DMF suspension of II reacts with Mn(II, Ni(II, Cd(II, Fe(III and UO2(VI ions and forms the polystyrene-anchored coordination compounds of the types, [PSCH2–LMn(DMF3], [PSCH2–LNi(DMF3], [PSCH2–LCd(DMF], [PSCH2–LH2FeCl3] and [PSCH2–LHUO2(NO3(DMF]. The polystyrene-anchored coordination compounds have been characterized on the basis of elemental analyses, spectral (IR, reflectance studies and magnetic susceptibility measurements. II acts as a neutral tridentate ONO donor ligand in [PSCH2–LH2FeCl3], a monobasic tridentate ONO donor ligand in [PSCH2–LHUO2(NO3(DMF], a dibasic tridentate ONO donor ligand in [PSCH2–LMn(DMF3], [PSCH2–LNi(DMF3] and [PSCH2–LCd(DMF]. A tetrahedral structure for Cd(II and an octahedral structure for Mn(II, Ni(II, Fe(III and a square-antiprism geometry for UO2(VI complex are suggested. DOI: http://dx.doi.org/10.4314/bcse.v28i1.4

Geometry The Language of Space and Form (Revised Edition)

CERN Document Server

Tabak, John

2011-01-01

Geometry, Revised Edition describes geometry in antiquity. Beginning with a brief description of some of the geometry that preceded the geometry of the Greeks, it takes up the story of geometry during the European Renaissance as well as the significant mathematical progress in other areas of the world. It also discusses the analytic geometry of Ren Descartes and Pierre Fermat, the alternative coordinate systems invented by Isaac Newton, and the solid geometry of Leonhard Euler. Also included is an overview of the geometry of one of the most successful mathematicians of the 19th century, Bernha

Preparation of octahedral CuO micro/nanocrystals and electrochemical performance as anode for lithium-ion battery

International Nuclear Information System (INIS)

Feng, Lili; Xuan, Zhewen; Bai, Yang; Zhao, Hongbo; Li, Li; Chen, Yashun; Yang, Xianqin; Su, Changwei; Guo, Junming; Chen, Xiaokai

2014-01-01

Highlights: • Octahedral cupric oxides with hollow structure were prepared. • No hard template was used in the preparation of hollow cupric oxides. • The cupric oxides show good reversible capacity. - Abstract: Herein we report that three octahedral CuO samples with hollow or solid structure are successfully prepared by firstly preparation of Cu 2 O products using a chemical reduction method, then by calcination in a muffle furnace at 300 °C for 3 h in air atmosphere. The obtained CuO samples serve as a good model system for the study as anodes for lithium ion batteries. All the three CuO samples have high discharge specific capacity and good cycling stability from the 2nd cycling to the 50th cycling. Octahedral CuO hollow crystals with 400 nm in size have the highest reversible capacity and the smallest resistance. So their electrochemical performances are partly related to their morphologies. The results suggest that the as-prepared CuO samples, especially the 400 nm hollow octahedral CuO crystals could be a promising material for the anode of lithium-ion battery

New Hybrid Properties of TiO2 Nanoparticles Surface Modified With Catecholate Type Ligands

Directory of Open Access Journals (Sweden)

Džunuzović Enis

2009-01-01

Full Text Available Abstract Surface modification of nanocrystalline TiO2 particles (45 Å with bidentate benzene derivatives (catechol, pyrogallol, and gallic acid was found to alter optical properties of nanoparticles. The formation of the inner-sphere charge–transfer complexes results in a red shift of the semiconductor absorption compared to unmodified nanocrystallites. The binding structures were investigated by using FTIR spectroscopy. The investigated ligands have the optimal geometry for chelating surface Ti atoms, resulting in ring coordination complexes (catecholate type of binuclear bidentate binding–bridging thus restoring in six-coordinated octahedral geometry of surface Ti atoms. From the Benesi–Hildebrand plot, the stability constants at pH 2 of the order 103 M−1 have been determined.

Correlating interfacial octahedral rotations with magnetism in (LaMnO3+δ)N/(SrTiO3)N superlattices.

Science.gov (United States)

Zhai, Xiaofang; Cheng, Long; Liu, Yang; Schlepütz, Christian M; Dong, Shuai; Li, Hui; Zhang, Xiaoqiang; Chu, Shengqi; Zheng, Lirong; Zhang, Jing; Zhao, Aidi; Hong, Hawoong; Bhattacharya, Anand; Eckstein, James N; Zeng, Changgan

2014-07-09

Lattice distortion due to oxygen octahedral rotations have a significant role in mediating the magnetism in oxides, and recently attracts a lot of interests in the study of complex oxides interface. However, the direct experimental evidence for the interrelation between octahedral rotation and magnetism at interface is scarce. Here we demonstrate that interfacial octahedral rotation are closely linked to the strongly modified ferromagnetism in (LaMnO3+δ)N/(SrTiO3)N superlattices. The maximized ferromagnetic moment in the N=6 superlattice is accompanied by a metastable structure (space group Imcm) featuring minimal octahedral rotations (a(-)a(-)c(-), α~4.2°, γ~0.5°). Quenched ferromagnetism for Nmagnetism. Our study demonstrates that engineering superlattices with controllable interfacial structures can be a feasible new route in realizing functional magnetic materials.

THE PSEUDO-SMARANDACHE FUNCTION

OpenAIRE

David Gorski

2007-01-01

The Pseudo-Smarandache Function is part of number theory. The function comes from the Smarandache Function. The Pseudo-Smarandache Function is represented by Z(n) where n represents any natural number.

Special geometry

International Nuclear Information System (INIS)

Strominger, A.

1990-01-01

A special manifold is an allowed target manifold for the vector multiplets of D=4, N=2 supergravity. These manifolds are of interest for string theory because the moduli spaces of Calabi-Yau threefolds and c=9, (2,2) conformal field theories are special. Previous work has given a local, coordinate-dependent characterization of special geometry. A global description of special geometries is given herein, and their properties are studied. A special manifold M of complex dimension n is characterized by the existence of a holomorphic Sp(2n+2,R)xGL(1,C) vector bundle over M with a nowhere-vanishing holomorphic section Ω. The Kaehler potential on M is the logarithm of the Sp(2n+2,R) invariant norm of Ω. (orig.)

Nitrilotris(methylenephosphonato)potassium K[μ{sup 6}-NH(CH{sub 2}PO{sub 3}){sub 3}H{sub 4}]: Synthesis, structure, and the nature of the K–O chemical bond

Energy Technology Data Exchange (ETDEWEB)

Somov, N. V., E-mail: somov@phys.unn.ru [Lobachevsky State University of Nizhni Novgorod (Russian Federation); Chausov, F. F., E-mail: xps@ftiudm.ru [Russian Academy of Sciences, Physical-Technical Institute, Ural Branch (Russian Federation); Zakirova, R. M., E-mail: ftt@udsu.ru [Udmurt State University (Russian Federation)

2016-07-15

The crystal structure of nitrilotris(methylenephosphonato)potassium K[μ{sup 6}-NH(CH{sub 2}PO{sub 3}){sub 3}H{sub 4}]—a three-dimensional coordination polymer—was determined. The potassium atom is coordinated by seven oxygen atoms belonging to the six nearest ligand molecules, resulting in distorted monocapped octahedral coordination geometry. The complex contains the four-membered chelate ring K–O–P–O. The K–O chemical bond is predominantly ionic. Meanwhile, the bonds of the potassium atom with some oxygen atoms have a noticeable covalent component. In addition to coordination bonds, the molecules in the crystal packing are linked by hydrogen bonds.

Bis(μ-carboxylatoethylphosphonatobis[aqua(2,2′-bipyridinemanganese(II

Directory of Open Access Journals (Sweden)

Shao-Ming Ying

2008-01-01

Full Text Available The title compound, [Mn2(HO3PCH2CH2COO2(C8H8N22(H2O2], was obtained by hydrothermal synthesis. The manganese(II ions are six-coordinate and are linked by two 2-carboxyethylphosphonate ligands, forming a centrosymmetric dimer. The Mn ions adopts a distorted octahedral coordination geometry. The dimers are further linked by O—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distance 4.2754 (4 Å].

Algebra of pseudo-differential C*-operators

International Nuclear Information System (INIS)

Mohammad, N.

1987-11-01

In this paper the algebra of pseudo-differential operators is studied in the framework of C * -algebras. It is proved that every pseudo-differential operator of order m admits an adjoint operator, in this case, which is again a pseudo-differential operator. Consequently, the space of all pseudo-differential operators on a compact manifold is an involutive algebra. 10 refs

Receptor-Mediated Entry of Pristine Octahedral DNA Nanocages in Mammalian Cells

DEFF Research Database (Denmark)

Vindigni, Giulia; Raniolo, Sofia; Ottaviani, Alessio

2016-01-01

, more recently, identified as a tumor marker. For this purpose a truncated octahedral DNA nanocage functionalized with a single biotin molecule, which allows DNA cage detection through the biotin–streptavidin assays, was constructed. The results indicate that DNA nanocages are stable in biological...

Reasoning by Contradiction in Dynamic Geometry (Razonamiento por contradicción en geometría dinámica

Directory of Open Access Journals (Sweden)

Anna Baccaglini-Frank

2013-01-01

Full Text Available This paper addresses contributions that dynamic geometry systems (DGSs may give in reasoning by contradiction in geometry. We present analyses of three excerpts of students’ work and use the notion of pseudo object, elaborated from previous research, to show some specificities of DGS in constructing proof by contradiction. In particular, we support the claim that a DGS can offer “guidance” in the solver’s development of an indirect argument thanks to the potential it offers of both constructing certain properties robustly, and of helping the solver perceive pseudo objects.Este artículo aborda las contribuciones que los sistemas de geometría dinámica (DGSs pueden dar al razonamiento por contradicción en geometría. Presentamos un análisis de tres extractos del trabajo de estudiantes y el uso de la noción de pseudo-objeto, elaborado a partir de investigaciones anteriores, para mostrar algunas especificidades del DGS en la construcción de pruebas por contradicción. En particular, afirmamos que un DGS puede orientar en el desarrollo de un argumento indirecto gracias a las posibilidades que ofrece tanto para construir sólidamente algunas propiedades como para ayudar a percibir los pseudo-objetos.

Geometry of the self-consistent collective-coordinate method for the large-amplitude collective motion

International Nuclear Information System (INIS)

Sakata, Fumihiko; Marumori, Toshio; Hashimoto, Yukio; Une, Tsutomu.

1983-05-01

The geometry of the self-consistent collective-coordinate (SCC) method formulated within the framework of the time-dependent Hartree-Fock (TDHF) theory is investigated by associating the variational parameters with a symplectic manifold (a TDHF manifold). With the use of a canonical-variables parametrization, it is shown that the TDHF equation is equivalent to the canonical equations of motion in classical mechanics in the TDHF manifold. This enables us to investigate geometrical structure of the SCC method in the language of the classical mechanics. The SCC method turns out to give a prescription how to dynamically extract a ''maximally-decoupled'' collective submanifold (hypersurface) out of the TDHF manifold, in such a way that a certain kind of trajectories corresponding to the large-amplitude collective motion under consideration can be reproduced on the hypersurface as precisely as possible. The stability of the hypersurface at each point on it is investigated, in order to see whether the hypersurface obtained by the SCC method is really an approximate integral surface in the TDHF manifold or not. (author)

Control of oxygen octahedral rotation in BiFeO3 films using modulation of SrRuO3 bottom electrode layer

Science.gov (United States)

Lee, Sungsu; Jo, Ji Young

2015-03-01

Oxygen octahedral rotation of multiferroic BiFeO3 (BFO) has attracted great attention due to changes of electrical and magnetic properties. Coupling of octahedral rotation in BFO-bottom electrode layer interface remains unexplored. Recently, there have been reported the control of octahedral rotation in SrRuO3 (SRO) film on SrTiO3 (001) substrate by coherently controlling the oxygen pressure during growth and interfacial coupling. Here we demonstrate that the octahedral rotation of BFO film is changed using tetragonal a0a0c- tilted-SRO bottom electrodes. In this work, BFO/SRO heterostructure is fabricated to SrTiO3 (001) single crystal substrates by pulsed laser deposition at different oxygen partial pressures. The rotation pattern of FeO6 and the structural symmetry are identified from half-integer reflections using high-resolution X-ray diffraction. The effects depending on octahedral tilting of BFO films on the magnetic and ferroelectric properties will be presented.

Functional integration over geometries

International Nuclear Information System (INIS)

Mottola, E.

1995-01-01

The geometric construction of the functional integral over coset spaces M/G is reviewed. The inner product on the cotangent space of infinitesimal deformations of M defines an invariant distance and volume form, or functional integration measure on the full configuration space. Then, by a simple change of coordinates parameterizing the gauge fiber G, the functional measure on the coset space M/G is deduced. This change of integration variables leads to a Jacobian which is entirely equivalent to the Faddeev--Popov determinant of the more traditional gauge fixed approach in non-abelian gauge theory. If the general construction is applied to the case where G is the group of coordinate reparameterizations of spacetime, the continuum functional integral over geometries, i.e. metrics modulo coordinate reparameterizations may be defined. The invariant functional integration measure is used to derive the trace anomaly and effective action for the conformal part of the metric in two and four dimensional spacetime. In two dimensions this approach generates the Polyakov--Liouville action of closed bosonic non-critical string theory. In four dimensions the corresponding effective action leads to novel conclusions on the importance of quantum effects in gravity in the far infrared, and in particular, a dramatic modification of the classical Einstein theory at cosmological distance scales, signaled first by the quantum instability of classical de Sitter spacetime. Finite volume scaling relations for the functional integral of quantum gravity in two and four dimensions are derived, and comparison with the discretized dynamical triangulation approach to the integration over geometries are discussed. Outstanding unsolved problems in both the continuum definition and the simplicial approach to the functional integral over geometries are highlighted

Pseudo-Haptic Feedback in Teleoperation.

Science.gov (United States)

Neupert, Carsten; Matich, Sebastian; Scherping, Nick; Kupnik, Mario; Werthschutzky, Roland; Hatzfeld, Christian

2016-01-01

In this paper, we develop possible realizations of pseudo-haptic feedback in teleoperation systems based on existing works for pseudo-haptic feedback in virtual reality and the intended applications. We derive four potential factors affecting the performance of haptic feedback (calculation operator, maximum displacement, offset force, and scaling factor), which are analyzed in three compliance identification experiments. First, we analyze the principle usability of pseudo-haptic feedback by comparing information transfer measures for teleoperation and direct interaction. Pseudo-haptic interaction yields well above-chance performance, while direct interaction performs almost perfectly. In order to optimize pseudo-haptic feedback, in the second study we perform a full-factorial experimental design with 36 subjects performing 6,480 trials with 36 different treatments. Information transfer ranges from 0.68 bit to 1.72 bit in a task with a theoretical maximum of 2.6 bit, with a predominant effect of the calculation operator and a minor effect of the maximum displacement. In a third study, short- and long-term learning effects are analyzed. Learning effects regarding the performance of pseudo-haptic feedback cannot be observed for single-day experiments. Tests over 10 days show a maximum increase in information transfer of 0.8 bit. The results show the feasibility of pseudo-haptic feedback for teleoperation and can be used as design basis for task-specific systems.

Synthesis and Crystal Structure of Binuclear and Pentanuclear Nickel(II Complexes Containing 4-(salicylaldiminatoantipyrine Schiff base

Directory of Open Access Journals (Sweden)

Mohamed N. EL-Kaheli

2015-11-01

Full Text Available The new title binuclear Ni (II compound  (1 and the novel pentanuclear Ni (II cluster {[   } (2 are formed from the reaction of an asymmetric Schiff base ligand L (L = 4-(salicylaldiminatoantipyrine with Ni .4  in the former or Ni(ClO42.6H2O in presence of malonate in the later.  Complex (1 consists of ( ]+ cation and one uncoordinated tetraphenylborate anion.  The cation adopts a distorted octahedral arrangement around each metal center.  In the binuclear unit both Ni(II ions are linked through two phenolate (µ2-O oxygen atoms of L, and two oxygen atoms of a  bridging carboxylate group. Each Ni (II coordinates to four oxygen atoms at the basal plane, two oxygen atoms from two bridging phenolate groups, one from pyrazolone ring and the last of an aqua molecule, and at the axial positions to a bridging carboxylate-O atom and an azomethine nitrogen atom.  In the pentanuclear cluster (2 consisting of [ ]+2 cation and two tetraphenylborate anions, the core of the cation is assembled by four [Ni( ] units, linked to the central Ni-ion by two bridging water molecules. The resulting coordination sphere for the external symmetry related nickel ions is a pseudo octahedron.  The central Ni-atom unusually adopts dodecahedron geometry through its coordination to eight bridging water molecules. In complex (1 each Ni-atom is coordinated to one tridentate L ligand and in complex (2 each [Ni ( ] unit is coordinated to two bidentate L ligands.  Inter-and intramolecular hydrogen bonds are present in both crystal structures.

Sandwich-type mixed tetrapyrrole rare-earth triple-decker compounds. Effect of the coordination geometry on the single-molecule-magnet nature.

Science.gov (United States)

Kan, Jinglan; Wang, Hailong; Sun, Wei; Cao, Wei; Tao, Jun; Jiang, Jianzhuang

2013-08-05

Employment of the raise-by-one step method starting from M(TClPP)(acac) (acac = monoanion of acetylacetone) and [Pc(OPh)8]M'[Pc(OPh)8] led to the isolation and free modulation of the two rare-earth ions in the series of four mixed tetrapyrrole dysprosium sandwich complexes {(TClPP)M[Pc(OPh)8]M'[Pc(OPh)8]} [1-4; TClPP = dianion of meso-tetrakis(4-chlorophenyl)porphyrin; Pc(OPh)8 = dianion of 2,3,9,10,16,17,23,24-octa(phenoxyl)phthalocyanine; M-M' = Dy-Dy, Y-Dy, Dy-Y, and Y-Y]. Single-crystal X-ray diffraction analysis reveals different octacoordination geometries for the two metal ions in terms of the twist angle (defined as the rotation angle of one coordination square away from the eclipsed conformation with the other) between the two neighboring tetrapyrrole rings for the three dysprosium-containing isostructural triple-decker compounds, with the metal ion locating between an inner phthalocyanine ligand and an outer porphyrin ligand with a twist angle of 9.64-9.90° and the one between two phthalocyanine ligands of 25.12-25.30°. Systematic and comparative studies over the magnetic properties reveal magnetic-field-induced single-molecule magnet (SMM), SMM, and non-SMM nature for 1-3, respectively, indicating the dominant effect of the coordination geometry of the spin carrier, instead of the f-f interaction, on the magnetic properties. The present result will be helpful for the future design and synthesis of tetrapyrrole lanthanide SMMs with sandwich molecular structures.

Nonlinear gyrokinetic Maxwell-Vlasov equations using magnetic coordinates

International Nuclear Information System (INIS)

Brizard, A.

1988-09-01

A gyrokinetic formalism using magnetic coordinates is used to derive self-consistent, nonlinear Maxwell-Vlasov equations that are suitable for particle simulation studies of finite-β tokamak microturbulence and its associated anomalous transport. The use of magnetic coordinates is an important feature of this work as it introduces the toroidal geometry naturally into our gyrokinetic formalism. The gyrokinetic formalism itself is based on the use of the Action-variational Lie perturbation method of Cary and Littlejohn, and preserves the Hamiltonian structure of the original Maxwell-Vlasov system. Previous nonlinear gyrokinetic sets of equations suitable for particle simulation analysis have considered either electrostatic and shear-Alfven perturbations in slab geometry, or electrostatic perturbations in toroidal geometry. In this present work, fully electromagnetic perturbations in toroidal geometry are considered. 26 refs

Pseudo-color processing in nuclear medical image

International Nuclear Information System (INIS)

Wang Zhiqian; Jin Yongjie

1992-01-01

The application of pseudo-color technology in nuclear medical image processing is discussed. It includes selection of the number of pseudo-colors, method of realizing pseudo-color transformation, function of pseudo-color transformation and operation on the function

cis-Tetrachloridobis(1H-imidazole-κN3platinum(IV

Directory of Open Access Journals (Sweden)

Vadim Yu. Kukushkin

2012-05-01

Full Text Available In the title complex, cis-[PtCl4(C3H4N22], the PtIV ion lies on a twofold rotation axis and is coordinated in a slightly distorted octahedral geometry. The dihedral angle between the imidazole rings is 69.9 (2°. In the crystal, molecules are linked by N—H...Cl hydrogen bonds, forming a three-dimensional network.

γ-Irradiation and characterization of synthesized methoxybenzylpyrimidine formimidate Schiff-base and some metal-complex derivatives

Directory of Open Access Journals (Sweden)

R.O. Aly

2016-09-01

The magnetic properties together with the UV–Vis reposted data revealed the octahedral coordination of the Zn- and La-complex and the tetragonal distortion geometry of the Cu-complex. The La-complexes revealed only moderate inhibition against the Gram-negative Escherichia coli, whereas the Zn-complex revealed significant inhibition. The latter showed also similar effect against the Gram-positive Bacillus subtilis and Streptococcus pyogens (ATCC-19615.

Non-commutativity in polar coordinates

Energy Technology Data Exchange (ETDEWEB)

Edwards, James P. [Universidad Michoacana de San Nicolas de Hidalgo, Ciudad Universitaria, Instituto de Fisica y Matematicas, Morelia, Michoacan (Mexico)

2017-05-15

We reconsider the fundamental commutation relations for non-commutative R{sup 2} described in polar coordinates with non-commutativity parameter θ. Previous analysis found that the natural transition from Cartesian coordinates to the traditional polar system led to a representation of [r, φ] as an everywhere diverging series. In this article we compute the Borel resummation of this series, showing that it can subsequently be extended throughout parameter space and hence provide an interpretation of this commutator. Our analysis provides a complete solution for arbitrary r and θ that reproduces the earlier calculations at lowest order and benefits from being generally applicable to problems in a two-dimensional non-commutative space. We compare our results to previous literature in the (pseudo-)commuting limit, finding a surprising spatial dependence for the coordinate commutator when θ >> r{sup 2}. Finally, we raise some questions for future study in light of this progress. (orig.)

Higher-rank discrete symmetries in the IBM I. Octahedral shapes: General Hamiltonian

Energy Technology Data Exchange (ETDEWEB)

Van Isacker, P., E-mail: isacker@ganil.fr [Grand Accélérateur National d' Ions Lourds, CEA/DSM–CNRS/IN2P3, Bd Henri Becquerel, BP 55027, F-14076 Caen Cedex 5 (France); Bouldjedri, A.; Zerguine, S. [Department of Physics, PRIMALAB Laboratory, University of Batna, Avenue Boukhelouf M El Hadi, 05000 Batna (Algeria)

2015-06-15

In the context of the interacting boson model with s, d and g bosons, the conditions for obtaining an intrinsic shape with octahedral symmetry are derived for a general Hamiltonian with up to two-body interactions.

Alkali metal – yttrium borohydrides: The link between coordination of small and large rare-earth

International Nuclear Information System (INIS)

Sadikin, Yolanda; Stare, Katarina; Schouwink, Pascal; Brix Ley, Morten; Jensen, Torben R.; Meden, Anton; Černý, Radovan

2015-01-01

The system Li–A–Y–BH 4 (A=K, Rb, Cs) is found to contain five new compounds and four further ones known from previous work on the homoleptic borohydrides. Crystal structures have been solved and refined from synchrotron X-ray powder diffraction, thermal stability of new compounds have been investigated and ionic conductivity measured for selected samples. Significant coordination flexibility for Y 3+ is revealed, which allows the formation of both octahedral frameworks and tetrahedral complex anions with the tetrahydroborate anion BH 4 both as a linker and terminal ligand. Bi- and trimetallic cubic double-perovskites c-A 3 Y(BH 4 ) 6 or c-A 2 LiY(BH 4 ) 6 (A=Rb, Cs) form in all the investigated systems, with the exception of the Li–K–Y system. The compounds with the stoichiometry AY(BH 4 ) 4 crystallize in all investigated systems with a great variety of structure types which find their analog amongst metal oxides. In-situ formation of a new borohydride – closo-borane is observed during decomposition of all double perovskites. - Graphical abstract: The system Li–A–Y–BH 4 (A=K, Rb, Cs) is found to contain five novel compounds and four further ones previously reported. Significant coordination flexibility of Y 3+ is revealed, which can be employed to form both octahedral frameworks and tetrahedral complex anions, very different structural topologies. Versatility is also manifested in three different simultaneously occurring coordination modes of borohydrides for one metal cation, as proposed by DFT optimization of the monoclinic KY(BH 4 ) 4 structural model observed by powder diffraction. - Highlights: • The system Li-A-Y-BH 4 (A=K, Rb, Cs) contains nine compounds in total. • Y 3+ forms octahedral frameworks and tetrahedral complex anions. • Bi- and trimetallic double-perovskites crystallize in most systems. • Various AY(BH 4 ) 4 crystallize with structure types analogous to metal oxides. • Double-perovskites decompose and form a novel

Simultaneous calibration phantom commission and geometry calibration in cone beam CT

Science.gov (United States)

Xu, Yuan; Yang, Shuai; Ma, Jianhui; Li, Bin; Wu, Shuyu; Qi, Hongliang; Zhou, Linghong

2017-09-01

Geometry calibration is a vital step for describing the geometry of a cone beam computed tomography (CBCT) system and is a prerequisite for CBCT reconstruction. In current methods, calibration phantom commission and geometry calibration are divided into two independent tasks. Small errors in ball-bearing (BB) positioning in the phantom-making step will severely degrade the quality of phantom calibration. To solve this problem, we propose an integrated method to simultaneously realize geometry phantom commission and geometry calibration. Instead of assuming the accuracy of the geometry phantom, the integrated method considers BB centers in the phantom as an optimized parameter in the workflow. Specifically, an evaluation phantom and the corresponding evaluation contrast index are used to evaluate geometry artifacts for optimizing the BB coordinates in the geometry phantom. After utilizing particle swarm optimization, the CBCT geometry and BB coordinates in the geometry phantom are calibrated accurately and are then directly used for the next geometry calibration task in other CBCT systems. To evaluate the proposed method, both qualitative and quantitative studies were performed on simulated and realistic CBCT data. The spatial resolution of reconstructed images using dental CBCT can reach up to 15 line pair cm-1. The proposed method is also superior to the Wiesent method in experiments. This paper shows that the proposed method is attractive for simultaneous and accurate geometry phantom commission and geometry calibration.

Geometry Euclid and beyond

CERN Document Server

Hartshorne, Robin

2000-01-01

In recent years, I have been teaching a junior-senior-level course on the classi­ cal geometries. This book has grown out of that teaching experience. I assume only high-school geometry and some abstract algebra. The course begins in Chapter 1 with a critical examination of Euclid's Elements. Students are expected to read concurrently Books I-IV of Euclid's text, which must be obtained sepa­ rately. The remainder of the book is an exploration of questions that arise natu­ rally from this reading, together with their modern answers. To shore up the foundations we use Hilbert's axioms. The Cartesian plane over a field provides an analytic model of the theory, and conversely, we see that one can introduce coordinates into an abstract geometry. The theory of area is analyzed by cutting figures into triangles. The algebra of field extensions provides a method for deciding which geometrical constructions are possible. The investigation of the parallel postulate leads to the various non-Euclidean geometries. And ...

Estados de pseudo-Cushing

OpenAIRE

Romanholi, Daniella J.P.C.; Salgado, Luiz Roberto

2007-01-01

Síndromes de pseudo-Cushing são um grupo heterogêneo de doenças, incluindo alcoolismo, anorexia nervosa, obesidade visceral e depressão, que compartilham muitas das características clínicas e bioquímicas da síndrome de Cushing. Os mecanismos responsáveis para a gênese da síndrome de pseudo-Cushing são fracamente compreendidos. Tem sido sugerido que o hipercortisolismo da síndrome de pseudo-Cushing pode ser resultante do aumento da secreção do hormônio liberador de corticotrofina (CRH) hipotal...

Syntheses, Crystal Structures and Thermal Behaviors of Two Supramolecular Salamo-Type Cobalt(II and Zinc(II Complexes

Directory of Open Access Journals (Sweden)

Gang Li

2017-07-01

Full Text Available This paper reports the syntheses of two new complexes, [Co(L1(H2O2] (1 and [{Zn(L2(μ-OAcZn(n-PrOH}2] (2, from asymmetric halogen-substituted Salamo-type ligands H2L1 and H3L2, respectively. Investigation of the crystal structure of complex 1 reveals that the complex includes one Co(II ion, one (L12− unit and two coordinated water molecules. Complex 1 shows slightly distorted octahedral coordination geometry, forming an infinite 2D supramolecular structure by intermolecular hydrogen bond and π–π stacking interactions. Complex 2 contains four Zn(IIions, two completely deprotonated (L23− moieties, two coordinated μ-OAc− ions and n-propanol molecules. The Zn(II ions in complex 2 display slightly distorted trigonal bipyramidal or square pyramidal geometries.

Efficient UV-emitting X-ray phosphors: octahedral Zr(PO4)6 luminescence centers in potassium hafnium-zirconium phosphates K2Hf1-xZrx(PO4)2 and KHf2(1-x)Zr2x(PO4)3

International Nuclear Information System (INIS)

Torardi, C.C.; Miao, C.R.; Li, J.

2003-01-01

Potassium hafnium-zirconium phosphates, K 2 Hf 1-x Zr x (PO 4 ) 2 and KHf 2(1-x) Zr 2x (PO 4 ) 3 , are broad-band UV-emitting phosphors. At room temperature, they have emission peak maxima at approximately 322 and 305 nm, respectively, under 30 kV peak molybdenum X-ray excitation. Both phosphors demonstrate luminescence efficiencies that make them up to ∼60% as bright as commercially available CaWO 4 Hi-Plus. The solid-state and flux synthesis conditions, and X-ray excited UV luminescence of these two phosphors are discussed. Even though the two compounds have different atomic structures, they contain zirconium in the same active luminescence environment as that found in highly efficient UV-emitting BaHf 1-x Zr x (PO 4 ) 2 . All the three materials have hafnium and zirconium in octahedral coordination via oxygen-atom corner sharing with six separate PO 4 tetrahedra. This octahedral Zr(PO 4 ) 6 moiety appears to be an important structural element for efficient X-ray excited luminescence, as are the edge-sharing octahedral TaO 6 chains for tantalate emission

Aspects of non-geometry in string theory

International Nuclear Information System (INIS)

Patalong, Peter

2013-01-01

This thesis investigates various manifestations of non-geometry in string theory. It utilises different frameworks to study how non-geometry appears in the target space, how non-geometry and non-geometric fluxes are interconnected, how non-geometry can be captured in effective field theories and how a possible extension of the standard string worldsheet model can accommodate non-geometric setups. The first part provides an example that non-geometry can imply non-commutativity of the closed string coordinate fields. Three T-dual frames are investigated, the three-torus with constant H-flux, the twisted torus and the torus with non-geometric flux Q. Under the assumption of dilute flux, a mode expansion and the canonical quantisation are carried out in the second case up to linear order in the flux parameter. T-duality is then used to relate the commutators of the string expansion modes to the coordinate field commutator in the non-geometric third frame. Non-commutativity is found and related to the non-geometric flux Q and the string winding, it therefore appears as an intrinsically string theoretic feature. The second part investigates non-geometry in the context of ten-dimensional effective field theories, i.e. double field theory and supergravity. A field redefinition is implemented that takes the form of a T-duality transformation, it reveals an alternative set of field variables allowing to define non-geometric fluxes Q and R in higher dimensions. The perspective of double field theory provides a geometric interpretation of those by taking into account a new type of covariant winding derivative. The perspective of the ten-dimensional supergravity allows to investigate the interplay between non-geometric field configurations and non-geometric fluxes. For the three-torus example, a well-defined action can be found, and a simple dimensional reduction makes contact to the known four-dimensional potential. It thus proves the correct uplift of Q and R to higher

Pseudo-Coherence-Based MVDR Beamformer for Speech Enhancement with Ad Hoc Microphone Arrays

DEFF Research Database (Denmark)

Tavakoli, Vincent Mohammad; Jensen, Jesper Rindom; Christensen, Mads Græsbøll

2015-01-01

Speech enhancement with distributed arrays has been met with various methods. On the one hand, data independent methods require information about the position of sensors, so they are not suitable for dynamic geometries. On the other hand, Wiener-based methods cannot assure a distortionless output....... This paper proposes minimum variance distortionless response filtering based on multichannel pseudo-coherence for speech enhancement with ad hoc microphone arrays. This method requires neither position information nor control of the trade-off used in the distortion weighted methods. Furthermore, certain...

Snyder noncommutativity and pseudo-Hermitian Hamiltonians from a Jordanian twist

International Nuclear Information System (INIS)

Castro, P.G.; Kullock, R.; Toppan, F.

2011-01-01

Nonrelativistic quantum mechanics and conformal quantum mechanics are de- formed through a Jordanian twist. The deformed space coordinates satisfy the Snyder noncommutativity. The resulting deformed Hamiltonians are pseudo-Hermitian Hamiltonians of the type discussed by Mostafazadeh. The quantization scheme makes use of the so-called 'unfolded formalism' discussed in previous works. A Hopf algebra structure, compatible with the physical interpretation of the coproduct, is introduced for the Universal Enveloping Algebra of a suitably chosen dynamical Lie algebra (the Hamiltonian is contained among its generators). The multi-particle sector, uniquely determined by the deformed 2-particle Hamiltonian, is composed of bosonic particles. (author)

Ga-Doped Pt-Ni Octahedral Nanoparticles as a Highly Active and Durable Electrocatalyst for Oxygen Reduction Reaction.

Science.gov (United States)

Lim, JeongHoon; Shin, Hyeyoung; Kim, MinJoong; Lee, Hoin; Lee, Kug-Seung; Kwon, YongKeun; Song, DongHoon; Oh, SeKwon; Kim, Hyungjun; Cho, EunAe

2018-04-11

Bimetallic PtNi nanoparticles have been considered as a promising electrocatalyst for oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cells (PEMFCs) owing to their high catalytic activity. However, under typical fuel cell operating conditions, Ni atoms easily dissolve into the electrolyte, resulting in degradation of the catalyst and the membrane-electrode assembly (MEA). Here, we report gallium-doped PtNi octahedral nanoparticles on a carbon support (Ga-PtNi/C). The Ga-PtNi/C shows high ORR activity, marking an 11.7-fold improvement in the mass activity (1.24 A mg Pt -1 ) and a 17.3-fold improvement in the specific activity (2.53 mA cm -2 ) compared to the commercial Pt/C (0.106 A mg Pt -1 and 0.146 mA cm -2 ). Density functional theory calculations demonstrate that addition of Ga to octahedral PtNi can cause an increase in the oxygen intermediate binding energy, leading to the enhanced catalytic activity toward ORR. In a voltage-cycling test, the Ga-PtNi/C exhibits superior stability to PtNi/C and the commercial Pt/C, maintaining the initial Ni concentration and octahedral shape of the nanoparticles. Single cell using the Ga-PtNi/C exhibits higher initial performance and durability than those using the PtNi/C and the commercial Pt/C. The majority of the Ga-PtNi nanoparticles well maintain the octahedral shape without agglomeration after the single cell durability test (30,000 cycles). This work demonstrates that the octahedral Ga-PtNi/C can be utilized as a highly active and durable ORR catalyst in practical fuel cell applications.

Mathematical model of geometry and fibrous structure of the heart.

Science.gov (United States)

Nielsen, P M; Le Grice, I J; Smaill, B H; Hunter, P J

1991-04-01

We developed a mathematical representation of ventricular geometry and muscle fiber organization using three-dimensional finite elements referred to a prolate spheroid coordinate system. Within elements, fields are approximated using basis functions with associated parameters defined at the element nodes. Four parameters per node are used to describe ventricular geometry. The radial coordinate is interpolated using cubic Hermite basis functions that preserve slope continuity, while the angular coordinates are interpolated linearly. Two further nodal parameters describe the orientation of myocardial fibers. The orientation of fibers within coordinate planes bounded by epicardial and endocardial surfaces is interpolated linearly, with transmural variation given by cubic Hermite basis functions. Left and right ventricular geometry and myocardial fiber orientations were characterized for a canine heart arrested in diastole and fixed at zero transmural pressure. The geometry was represented by a 24-element ensemble with 41 nodes. Nodal parameters fitted using least squares provided a realistic description of ventricular epicardial [root mean square (RMS) error less than 0.9 mm] and endocardial (RMS error less than 2.6 mm) surfaces. Measured fiber fields were also fitted (RMS error less than 17 degrees) with a 60-element, 99-node mesh obtained by subdividing the 24-element mesh. These methods provide a compact and accurate anatomic description of the ventricles suitable for use in finite element stress analysis, simulation of cardiac electrical activation, and other cardiac field modeling problems.

Synthesis, spectral characterization thermal stability, antimicrobial studies and biodegradation of starch–thiourea based biodegradable polymeric ligand and its coordination complexes with [Mn(II, Co(II, Ni(II, Cu(II, and Zn(II] metals

Directory of Open Access Journals (Sweden)

Nahid Nishat

2016-09-01

Full Text Available A biodegradable polymer was synthesized by the modification reaction of polymeric starch with thiourea which is further modified by transition metals, Mn(II, Co(II, Ni(II, Cu(II and Zn(II. All the polymeric compounds were characterized by (FT-IR spectroscopy, 1H NMR spectroscopy, 13C NMR spectroscopy, UV–visible spectra, magnetic moment measurements, thermogravimetric analysis (TGA and antibacterial activities. Polymer complexes of Mn(II, Co(II and Ni(II show octahedral geometry, while polymer complexes of Cu(II and Zn(II show square planar and tetrahedral geometry, respectively. The TGA revealed that all the polymer metal complexes are more thermally stable than their parental ligand. In addition, biodegradable studies of all the polymeric compounds were also carried out through ASTM-D-5338-93 standards of biodegradable polymers by CO2 evolution method which says that coordination decreases biodegradability. The antibacterial activity was screened with the agar well diffusion method against some selected microorganisms. Among all the complexes, the antibacterial activity of the Cu(II polymer–metal complex showed the highest zone of inhibition because of its higher stability constant.

Octahedral molecular sieve sorbents and catalysts

Science.gov (United States)

Li, Liyu [Richland, WA; King, David L [Richland, WA

2010-04-20

Octahedral molecular sieve sorbents and catalysts are disclosed, including silver hollandite and cryptomelane. These materials can be used, for example, to catalyze the oxidation of CO.sub.x (e.g., CO), NO.sub.x (e.g., NO), hydrocarbons (e.g., C.sub.3H.sub.6) and/or sulfur-containing compounds. The disclosed materials also may be used to catalyze other reactions, such as the reduction of NO.sub.2. In some cases, the disclosed materials are capable of sorbing certain products from the reactions they catalyze. Silver hollandite, in particular, can be used to remove a substantial portion of certain sulfur-containing compounds from a gas or liquid by catalysis and/or sorption. The gas or liquid can be, for example, natural gas or a liquid hydrocarbon.

Foundations of arithmetic differential geometry

CERN Document Server

Buium, Alexandru

2017-01-01

The aim of this book is to introduce and develop an arithmetic analogue of classical differential geometry. In this new geometry the ring of integers plays the role of a ring of functions on an infinite dimensional manifold. The role of coordinate functions on this manifold is played by the prime numbers. The role of partial derivatives of functions with respect to the coordinates is played by the Fermat quotients of integers with respect to the primes. The role of metrics is played by symmetric matrices with integer coefficients. The role of connections (respectively curvature) attached to metrics is played by certain adelic (respectively global) objects attached to the corresponding matrices. One of the main conclusions of the theory is that the spectrum of the integers is "intrinsically curved"; the study of this curvature is then the main task of the theory. The book follows, and builds upon, a series of recent research papers. A significant part of the material has never been published before.

catena-Poly[nickel(II-bis(μ-2-aminoethanesulfonato-κ3N,O:O′;κ3O:N,O′

Directory of Open Access Journals (Sweden)

Feng Yang

2010-07-01

Full Text Available In the title polymeric complex, [Ni(C2H6NO3S2]n, the NiII ion occupies a special position on an inversion centre and displays a slightly distorted octahedral coordination geometry, being linked to four sulfonate O atoms and to two N atoms of the taurine ligands. The sulfonate groups doubly bridge symmetry-related NiII centers, forming polymeric chains along the a axis.

Di-μ-hydroxido-bis[aquatrichloridotin(IV] diethyl ether disolvate

Directory of Open Access Journals (Sweden)

Minglei Yang

2008-11-01

Full Text Available The title compound, [Sn2Cl6(OH2(H2O2]·2C4H10O, consists of a centrosymmetric molecule and two additional solvent molecules and has an infinite two-dimensional network extending parallel to (101. The Sn atom is six-coordinate with a distorted octahedral geometry. Additional O—H...O hydrogen bonding leads to stabilization of the crystal structure.

Dipyridinium tribromidochloridobis(4-chlorophenylstannate(IV

Directory of Open Access Journals (Sweden)

Kong Mun Lo

2009-06-01

Full Text Available The tin atom in the substituted ammonium stannate(IV, (C5H6N2[SnBr3(C6H4Cl2Cl], lies on a center of symmetry in a distorted octahedral coordination geometry. Each independent halogen site is occupied by bromine and chlorine anions in an approximate 3:1 ratio. The pyridinium cation forms a hydrogen bond to only one of the halogen atoms.

The synthesis and structural characterization of the technetium nitrosyl complexes [TcCl(NO)(SC5H4N)(PPh3)2] and [Tc(NO)(SC5H4N)2(PPh3)

Science.gov (United States)

Nicholson, Terrence L.; Mahmood, Ashfaq; Muller, Peter; Davison, Alan; Storm-Blanchard, Shannon; Jones, Alun G.

2011-01-01

The reaction of the Tc(I) complex [Tc(NO)Cl2(HOMe)(PPh3)2] with stoichiometric amounts of 2-mercatopyridine and a proton scavenger yields [Tc(NO)Cl(Spy)(PPh3)2] or [Tc(NO)(Spy)2(PPh3)], depending upon quantities of ligands employed. These two complexes have been structurally characterized. The small bite angles of the bidentate mercaptopyridine ligands cause significant deviation from octahedral coordination geometry. PMID:23750048

Chlorine-induced assembly of a cationic coordination cage with a μ5-carbonato-bridged Mn(II)24 core.

Science.gov (United States)

Xiong, Ke-Cai; Jiang, Fei-Long; Gai, Yan-Li; Yuan, Da-Qiang; Han, Dong; Ma, Jie; Zhang, Shu-Quan; Hong, Mao-Chun

2012-04-27

Chlorine caged in! The chlorine-induced assembly of six shuttlecock-like tetranuclear Mn(II) building blocks generated in situ based on p-tert-butylthiacalix[4]arene and facial anions gave rise to a novel truncated distorted octahedral cationic coordination cage with a μ(5)-carbonato-bridged Mn(II)(24) core. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Painleve-gullstrand-type Coordinates for the Five-dimensional Myers-Perry Black Hole

Science.gov (United States)

Finch, Tehani Kahi

2013-01-01

The Painleve-Gullstrand coordinates provide a convenient framework for presenting the Schwarzschild geometry because of their flat constant-time hypersurfaces, and the fact that they are free of coordinate singularities outside r=0. Generalizations of Painlev´e-Gullstrand coordinates suitable for the Kerr geometry have been presented by Doran and Nat´ario. These coordinate systems feature a time coordinate identical to the proper time of zero-angular-momentum observers that are dropped from infinity. Here, the methods of Doran and Nat´ario are extended to the five-dimensional rotating black hole found by Myers and Perry. The result is a new formulation of the Myers-Perry metric. The properties and physical significance of these new coordinates are discussed.

Sums over geometries and improvements on the mean field approximation

International Nuclear Information System (INIS)

Sacksteder, Vincent E. IV

2007-01-01

The saddle points of a Lagrangian due to Efetov are analyzed. This Lagrangian was originally proposed as a tool for calculating systematic corrections to the Bethe approximation, a mean-field approximation which is important in statistical mechanics, glasses, coding theory, and combinatorial optimization. Detailed analysis shows that the trivial saddle point generates a sum over geometries reminiscent of dynamically triangulated quantum gravity, which suggests new possibilities to design sums over geometries for the specific purpose of obtaining improved mean-field approximations to D-dimensional theories. In the case of the Efetov theory, the dominant geometries are locally treelike, and the sum over geometries diverges in a way that is similar to quantum gravity's divergence when all topologies are included. Expertise from the field of dynamically triangulated quantum gravity about sums over geometries may be able to remedy these defects and fulfill the Efetov theory's original promise. The other saddle points of the Efetov Lagrangian are also analyzed; the Hessian at these points is nonnormal and pseudo-Hermitian, which is unusual for bosonic theories. The standard formula for Gaussian integrals is generalized to nonnormal kernels

Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12

KAUST Repository

Pulikkotil, Jiji Thomas Joseph

2011-09-01

First-principles density functional based electronic structure calculations are performed in order to clarify the influence of FeSb6 octahedral deformations on the structural and electronic structure properties of LaFe 4Sb12. Our results show that octahedral tiltings correlate with the band dispersions and, consequently, the band masses. While total energy variation points at an enhanced role of lattice anharmonicity, flat bands emerge from a redistribution of the electronic states. © 2011 Elsevier B.V. All rights reserved.

Modern differential geometry for physicists

CERN Document Server

Isham, C J

1989-01-01

These notes are the content of an introductory course on modern, coordinate-free differential geometry which is taken by the first-year theoretical physics PhD students, or by students attending the one-year MSc course "Fundamental Fields and Forces" at Imperial College. The book is concerned entirely with mathematics proper, although the emphasis and detailed topics have been chosen with an eye to the way in which differential geometry is applied these days to modern theoretical physics. This includes not only the traditional area of general relativity but also the theory of Yang-Mills fields

Transition metal M(II complexes with isonicotinoylhydrazone-9-anthraldehyde

Directory of Open Access Journals (Sweden)

Dianu M.L.

2010-01-01

Full Text Available New complexes of isonicotinoylhydrazone-9-anthraldehyde with Cu(II, Co(II and Ni(II have been prepared and characterized by analytical and physico-chemical techniques, such as elemental and thermal analyses, magnetic susceptibility and conductivity measurements, and electronic, EPR and IR spectral studies. The infrared spectral studies revealed the bidentate or monodentate nature of the Schiff base in the complexes; the pyridine nitrogen does not participate in the coordination. A tetrahedral geometry is suggested for the nitrate-complexes and an octahedral geometry for the others. Thermal studies support the chemical formulation of these complexes.

SEARCHING FOR LOW WEIGHT PSEUDO-CODEWORDS

International Nuclear Information System (INIS)

Chertkov, Michael; Stepanov, Mikhail

2007-01-01

Belief Propagation (BP) and Linear Programming (LP) decodings of LDPC codes are discussed. The authors summarize results of instanton/pseudo-codeword approach developed for analysis of the error-floor domain of the codes. Instantons are special, code and decoding specific, configurations of the channel noise contributing most to the Frame-Error-Rate (FER). Instantons are decoded into pseudo-codewords. Instanton/pseudo-codeword with the lowest weight describes the largest Signal-to-Noise-Ratio (SNR) asymptotic of FER, while the whole spectra of the low weight instantons is descriptive of the FER vs. SNR profile in the extended error-floor domain. First, they describe a general optimization method that allows to find the instantons for any coding/decoding. Second, they introduce LP-specific pseudo-codeword search algorithm that allows efficient calculations of the pseudo-codeword spectra. Finally, they discuss results of combined BP/LP error-floor exploration experiments for two mode codes.

SEARCHING FOR LOW WEIGHT PSEUDO-CODEWORDS

Energy Technology Data Exchange (ETDEWEB)

CHERTKOV, MICHAEL [Los Alamos National Laboratory; STEPANOV, MIKHAIL [Los Alamos National Laboratory

2007-01-23

Belief Propagation (BP) and Linear Programming (LP) decodings of LDPC codes are discussed. The authors summarize results of instanton/pseudo-codeword approach developed for analysis of the error-floor domain of the codes. Instantons are special, code and decoding specific, configurations of the channel noise contributing most to the Frame-Error-Rate (FER). Instantons are decoded into pseudo-codewords. Instanton/pseudo-codeword with the lowest weight describes the largest Signal-to-Noise-Ratio (SNR) asymptotic of FER, while the whole spectra of the low weight instantons is descriptive of the FER vs. SNR profile in the extended error-floor domain. First, they describe a general optimization method that allows to find the instantons for any coding/decoding. Second, they introduce LP-specific pseudo-codeword search algorithm that allows efficient calculations of the pseudo-codeword spectra. Finally, they discuss results of combined BP/LP error-floor exploration experiments for two mode codes.

(C2N2H10)[Fe xV1-x(HPO3)F3] (x = 0.44, 0.72): Two new organically templated phosphites

International Nuclear Information System (INIS)

Cisneros, Jose L.; Fernandez-Armas, Sergio; Mesa, Jose L.; Pizarro, Jose L.; Arriortua, Maria I.; Rojo, Teofilo

2006-01-01

(C 2 N 2 H 10 )[Fe x V 1-x (HPO 3 )F 3 ] (x = 0.44, 0.72) have been synthesized using mild solvothermal conditions under autogenous pressure and the ethylenediamine molecule as templating agent. The crystal structures have been determined from X-ray single-crystal diffraction data. The compounds crystallize in the orthorhombic P2 1 2 1 2 1 space group with Z = 4 and unit-cell parameters a = 12.8494(9), b = 9.5430(6), c = 6.4372(5) A, and a = 12.8578(1), b = 9.5342(1), c = 6.4370(7) A for (C 2 N 2 H 10 )[Fe 0.44 V 0.56 (HPO 3 )F 3 ] and (C 2 N 2 H 10 )[Fe 0.72 V 0.28 (HPO 3 )F 3 ] (1) and (2), respectively. These isostructural compounds exhibit a monodimensional crystal structure formed by pillared double anionic chains with the formula [M(HPO 3 )F 3 ] 2- , extended along the [0 0 1] direction. These doubled ionic chains are the result of the linking of two simple chains in which there are alternating octahedral [MO 3 F 3 ] and tetrahedral groups [HPO 3 ]. The ethylendiammonium cations are placed in the space delimited by three different chains. The metallic ions are interconnected by the pseudo-pyramidal (HPO 3 ) 2- phosphite oxoanions, adopting a slightly distorted octahedral geometry. The IR spectra show bands corresponding to the phosphite oxoanion and the ethylendiamonium cation at 2400 and 1600 cm -1 , respectively. The thermogravimetric analyses show that these phases are stable up to ca. 280 deg. C, at higher temperatures, the decomposition of the crystal structure begins by calcination of the organic cation and the elimination of the fluoride anions. The diffuse reflectance spectra show bands of the V 3+ ion (d 2 ) in octahedral symmetry. The values of the Dq (1540, 1540 cm -1 ), and Racah parameters, B (560, 535 cm -1 ) and C (3055, 3140 cm -1 ) for (1) and (2), respectively, correspond with those usually found for octahedrically coordinated V(III) compounds. Magnetic measurements, performed on a powered sample from 5.0 to 300 K at 1000 G, in the ZFC and

Building a pseudo-atomic model of the anaphase-promoting complex

International Nuclear Information System (INIS)

Kulkarni, Kiran; Zhang, Ziguo; Chang, Leifu; Yang, Jing; Fonseca, Paula C. A. da; Barford, David

2013-01-01

This article describes an example of molecular replacement in which atomic models are used to interpret electron-density maps determined using single-particle electron-microscopy data. The anaphase-promoting complex (APC/C) is a large E3 ubiquitin ligase that regulates progression through specific stages of the cell cycle by coordinating the ubiquitin-dependent degradation of cell-cycle regulatory proteins. Depending on the species, the active form of the APC/C consists of 14–15 different proteins that assemble into a 20-subunit complex with a mass of approximately 1.3 MDa. A hybrid approach of single-particle electron microscopy and protein crystallography of individual APC/C subunits has been applied to generate pseudo-atomic models of various functional states of the complex. Three approaches for assigning regions of the EM-derived APC/C density map to specific APC/C subunits are described. This information was used to dock atomic models of APC/C subunits, determined either by protein crystallography or homology modelling, to specific regions of the APC/C EM map, allowing the generation of a pseudo-atomic model corresponding to 80% of the entire complex

Octahedral core–shell cuprous oxide/carbon with enhanced electrochemical activity and stability as anode for lithium ion batteries

International Nuclear Information System (INIS)

Xiang, Jiayuan; Chen, Zhewei; Wang, Jianming

2015-01-01

Highlights: • Core–shell octahedral Cu 2 O/C is prepared by a one-step method. • Carbon shell is amorphous and uniformly decorated at the Cu 2 O octahedral core. • Core–shell Cu 2 O/C exhibits markedly enhanced capability and reversibility. • Carbon shell provides fast ion/electron transfer channel. • Core–shell structure is stable during cycling. - Abstract: Core–shell Cu 2 O/C octahedrons are synthesized by a simple hydrothermal method with the help of carbonization of glucose, which reduces Cu(II) to Cu(I) at low temperature and further forms carbon shell coating at high temperature. SEM and TEM images indicate that the carbon shell is amorphous with thickness of ∼20 nm wrapping the Cu 2 O octahedral core perfectly. As anode of lithium ion batteries, the core–shell Cu 2 O/C composite exhibits high and stable columbic efficiency (98%) as well as a reversible capacity of 400 mAh g −1 after 80 cycles. The improved electrochemical performance is attributed to the novel core–shell structure, in which the carbon shell reduces the electrode polarization and promotes the charge transfer at active material/electrolyte interface, and also acts as a stabilizer to keep the octahedral structure integrity during discharge–charge processes

Magnetohydrodynamic implosion symmetry and suppression of Richtmyer-Meshkov instability in an octahedrally symmetric field

KAUST Repository

Mostert, W.; Pullin, D. I.; Wheatley, V.; Samtaney, Ravi

2017-01-01

We present numerical simulations of ideal magnetohydrodynamics showing suppression of the Richtmyer-Meshkov instability in spherical implosions in the presence of an octahedrally symmetric magnetic field. This field configuration is of interest owing to its high degree of spherical symmetry in comparison with previously considered dihedrally symmetric fields. The simulations indicate that the octahedral field suppresses the instability comparably to the other previously considered candidate fields for light-heavy interface accelerations while retaining a highly symmetric underlying flow even at high field strengths. With this field, there is a reduction in the root-mean-square perturbation amplitude of up to approximately 50% at representative time under the strongest field tested while maintaining a homogeneous suppression pattern compared to the other candidate fields.

Magnetohydrodynamic implosion symmetry and suppression of Richtmyer-Meshkov instability in an octahedrally symmetric field

KAUST Repository

Mostert, W.

2017-01-27

We present numerical simulations of ideal magnetohydrodynamics showing suppression of the Richtmyer-Meshkov instability in spherical implosions in the presence of an octahedrally symmetric magnetic field. This field configuration is of interest owing to its high degree of spherical symmetry in comparison with previously considered dihedrally symmetric fields. The simulations indicate that the octahedral field suppresses the instability comparably to the other previously considered candidate fields for light-heavy interface accelerations while retaining a highly symmetric underlying flow even at high field strengths. With this field, there is a reduction in the root-mean-square perturbation amplitude of up to approximately 50% at representative time under the strongest field tested while maintaining a homogeneous suppression pattern compared to the other candidate fields.

Snyder noncommutativity and pseudo-Hermitian Hamiltonians from a Jordanian twist

Energy Technology Data Exchange (ETDEWEB)

Castro, P.G., E-mail: pgcastro@cbpf.b [Universidade Federal de Juiz de Fora (DM/ICE/UFJF), Juiz de Fora, MG (Brazil). Inst. de Ciencias Exatas. Dept. de Matematica; Kullock, R.; Toppan, F., E-mail: ricardokl@cbpf.b, E-mail: toppan@cbpf.b [Centro Brasileiro de Pesquisas Fisicas (TEO/CBPF), Rio de Janeiro, RJ (Brazil). Coordenacao de Fisica Teorica

2011-07-01

Nonrelativistic quantum mechanics and conformal quantum mechanics are de- formed through a Jordanian twist. The deformed space coordinates satisfy the Snyder noncommutativity. The resulting deformed Hamiltonians are pseudo-Hermitian Hamiltonians of the type discussed by Mostafazadeh. The quantization scheme makes use of the so-called 'unfolded formalism' discussed in previous works. A Hopf algebra structure, compatible with the physical interpretation of the coproduct, is introduced for the Universal Enveloping Algebra of a suitably chosen dynamical Lie algebra (the Hamiltonian is contained among its generators). The multi-particle sector, uniquely determined by the deformed 2-particle Hamiltonian, is composed of bosonic particles. (author)

Evaluation of Strontium Selectivity by Sandia Octahedral Molecular Sieves (SOMS).

Energy Technology Data Exchange (ETDEWEB)

Rigali, Mark J.; Stewart, Thomas Austin

2016-01-01

Sandia National Laboratories has collaborated with Pleasanton Ridge Research Company (PRRC) to determine whether Sandia Octahedral Molecular Sieves (SOMS) and modified SOMs materials can be synthesized in large batches and produced in granular form. Sandia National Laboratories tested these SOMS and its variants based in aqueous chemical environments for an application-based evaluation of material performance as a sorbent. Testing focused primarily on determining the distribution coefficients (K _d ) and chemical selectivity SOMs for alkali earth (Sr) ions in aqueous and dilute seawater solutions. In general the well-crystallized SOMS materials tested exhibited very high K d values (>10 ⁶ ) in distilled water but K _d values dropped substantially (%7E10 ² -10 ³ ) in the dilute seawater (3%). However, one set of SOMS samples (1.4.2 and 1.4.6) provided by PRRC yielded relatively high K d (approaching 10 ⁴ ) in dilute seawater. Further examination of these samples by scanning electron microscopy (SEM) revealed the presence of at least two phases at least one of which may be accounting for the improved K d values in dilute seawater. Evaluation of Strontium Selectivity by Sandia Octahedral Molecular Sieves (SOMS) January 20, 2016

Catalytic dehydrogenation of alcohol over solid-state molybdenum sulfide clusters with an octahedral metal framework

Energy Technology Data Exchange (ETDEWEB)

Kamiguchi, Satoshi, E-mail: kamigu@riken.jp [Advanced Catalysis Research Group, RIKEN Center for Sustainable Resource Science, 2-1 Hirosawa, Wako City, Saitama 351-0198 (Japan); Organometallic Chemistry Laboratory, RIKEN, 2-1 Hirosawa, Wako City, Saitama 351-0198 (Japan); Okumura, Kazu [School of Advanced Engineering, Kogakuin University, Nakano-machi, Hachioji City, Tokyo 192-0015 (Japan); Nagashima, Sayoko; Chihara, Teiji [Graduate School of Science and Engineering, Saitama University, Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan)

2015-12-15

Graphical abstract: - Highlights: • Solid-state molybdenum sulfide clusters catalyzed the dehydrogenation of alcohol. • The dehydrogenation proceeded without the addition of any oxidants. • The catalytic activity developed when the cluster was activated at 300–500 °C in H{sub 2}. • The Lewis-acidic molybdenum atom and basic sulfur ligand were catalytically active. • The clusters function as bifunctional acid–base catalysts. - Abstract: Solid-state molybdenum sulfide clusters with an octahedral metal framework, the superconducting Chevrel phases, are applied to catalysis. A copper salt of a nonstoichiometric sulfur-deficient cluster, Cu{sub x}Mo{sub 6}S{sub 8–δ} (x = 2.94 and δ ≈ 0.3), is stored in air for more than 90 days. When the oxygenated cluster is thermally activated in a hydrogen stream above 300 °C, catalytic activity for the dehydrogenation of primary alcohols to aldehydes and secondary alcohols to ketones develops. The addition of pyridine or benzoic acid decreases the dehydrogenation activity, indicating that both a Lewis-acidic coordinatively unsaturated molybdenum atom and a basic sulfur ligand synergistically act as the catalytic active sites.

Aqua[N-phenyl-2-(quinolin-8-yloxyacetamide]dinitratozinc(II

Directory of Open Access Journals (Sweden)

Qiu-Fen Wang

2010-03-01

Full Text Available In the title complex, [Zn(NO32(C17H14N2O2(H2O], the six-coordinated Zn atom is in a distorted octahedral geometry, the donor centers being two O atoms and one N atom from the tridentate organic ligand, a water O atom and two O atoms from two monodentate nitrate ions. In the crystal, O—H...O hydrogen bonds between the coordinated water molecules and nitrate O atoms and N—H...O hydrogen bonds between the main ligand and nitrate O atoms consolidate the three-dimensional network.

Lanthanide Single-Molecule Magnets Framed by Alkali Metals & Magnetic and Spectroscopic Studies of 3d Transition Metal Complexes

DEFF Research Database (Denmark)

Konstantatos, Andreas

-molecule magnets (SMMs). Starting from the archetype SMM Mn12 we present the details of the mechanisms governing the relaxation of the magnetization of these systems. In Chapter 2 we present our work on the coordination chemistry of lanthanides with a new Schiff-base ligand, H3L [(E)-3-((2-hydroxyphenyl...... complexes of M3+ or M2+ metal ions (M: 3d transition metal) with the preference to either approximate octahedral or trigonal prismatic coordination geometry. A detailed magnetic characterization for most of the complexes is presented where a trinuclear Co2+ cluster stands out for its pronounced SMM...

Vapochromic behavior of MOF for selective sensing of ethanol

Science.gov (United States)

Wang, Zhenhua; Chen, Qianwang

2018-04-01

A MOF material, Co3[Co(CN)6]2 nanoparticles has been prepared for the effective detection of ethanol in vapor phase. When exposed to ethanol vapor, the material was changed from pink to purple, which is easily observed by naked eyes directly. We propose that the ethanol response is due to ethanol molecules entering the pores of the solid, where they alter the coordination geometry, leading to conversion of their Co centers from octahedral to tetrahedral coordination. Significantly, the change is reversible, which make the material reusable without subjecting to dynamic vacuum or slightly warming.

Ferroelectric and octahedral tilt twin disorder and the lead-free piezoelectric, sodium potassium niobate system

International Nuclear Information System (INIS)

Schiemer, Jason; Withers, Ray L.; Liu, Yun; Yi, Zhiguo

2012-01-01

Using electron diffraction, trends in the local structural behaviour of the K x Na 1−x NbO 3 (KNN x) ‘solid solution’ system are investigated and interpreted using an order/disorder based theoretical framework. At room temperature, electron diffraction shows a single plane of transverse polarised, diffuse intensity perpendicular to [0 1 0] p ⁎ (p for parent sub-structure) across the entire phase diagram, indicative of ferroelectric disorder along the [0 1 0] p direction co-existing with long range ferroelectric order along the orthogonal [1 0 0] p and [0 0 1] p directions. An additional characteristic pattern of diffuse scattering is also observed, involving rods of diffuse intensity running along the [1 0 0] p * and [0 0 1] p * directions of the perovskite sub-structure and indicative of octahedral tilt disorder about the [1 0 0] p and [0 0 1] p axes co-existing with long range ordered octahedral tilting around the [0 1 0] p direction. A possible crystal chemical explanation for the existence of this latter octahedral tilt disorder is explored through bond valence sum calculations. The possible influence of both types of disorder on the previously refined, room temperature space group/s and average crystal structure/s is examined. - Graphical abstract: [−3,0.−1]p zone axis EDP of K 0.46 Na 0.54 NbO 3 indexed according to both the relevant Pcm21 space groups (no subscripts) and the parent perovskite subcell (denoted by a subscript p). Highlights: ► Characterises ferroelectric and octahedral tilt disorder in the KNN solid solution. ► Discusses the possible driving forces for this disorder. ► Discusses the implications of this disorder for physical properties. ► Discusses the effects of this disorder on powder diffraction data.

catena-Poly[[bis(pyridine-κNnickel(II]-μ-oxalato-κ4O1,O2:O1′,O2′

Directory of Open Access Journals (Sweden)

Zhen-Yu Xuan

2008-08-01

Full Text Available The title compound, [Ni(C2O4(C5H5N2]n, was synthesized under hydro(solvothermal conditions. The NiII atom, lying on a twofold rotation axis, has an octahedral coordination geometry involving two N atoms from two pyridine ligands and four O atoms from two oxalate ligands. The Ni atoms are connected by the tetradentate bridging oxalate ligands into a one-dimensional zigzag chain.

cis-Dichloridobis(1,10-phenanthrolinechromium(III chloride

Directory of Open Access Journals (Sweden)

Xiaoli Gao

2011-02-01

Full Text Available In the title complex, [CrCl2(C12H8N22]Cl, the CrIII ion is situated on a twofold rotation axis and displays a slightly distorted octahedral CrCl2N4 coordination geometry. The Cr environment is composed of a cis arrangement of two 1,10-phenanthroline and two chloride ligands. The chloride counter-anion exhibits half-occupation and is equally disordered over two positions.

Alkali metal – yttrium borohydrides: The link between coordination of small and large rare-earth

Energy Technology Data Exchange (ETDEWEB)

Sadikin, Yolanda [Department of Quantum Matter Physics, Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva (Switzerland); Stare, Katarina [Department of Quantum Matter Physics, Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva (Switzerland); Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerjeva 5, SI-1000 Ljubljana (Slovenia); Schouwink, Pascal [Department of Quantum Matter Physics, Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva (Switzerland); Brix Ley, Morten; Jensen, Torben R. [Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO), and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Århus C (Denmark); Meden, Anton [Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerjeva 5, SI-1000 Ljubljana (Slovenia); Černý, Radovan, E-mail: radovan.cerny@unige.ch [Department of Quantum Matter Physics, Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva (Switzerland)

2015-05-15

The system Li–A–Y–BH{sub 4} (A=K, Rb, Cs) is found to contain five new compounds and four further ones known from previous work on the homoleptic borohydrides. Crystal structures have been solved and refined from synchrotron X-ray powder diffraction, thermal stability of new compounds have been investigated and ionic conductivity measured for selected samples. Significant coordination flexibility for Y{sup 3+} is revealed, which allows the formation of both octahedral frameworks and tetrahedral complex anions with the tetrahydroborate anion BH{sub 4} both as a linker and terminal ligand. Bi- and trimetallic cubic double-perovskites c-A{sub 3}Y(BH{sub 4}){sub 6} or c-A{sub 2}LiY(BH{sub 4}){sub 6} (A=Rb, Cs) form in all the investigated systems, with the exception of the Li–K–Y system. The compounds with the stoichiometry AY(BH{sub 4}){sub 4} crystallize in all investigated systems with a great variety of structure types which find their analog amongst metal oxides. In-situ formation of a new borohydride – closo-borane is observed during decomposition of all double perovskites. - Graphical abstract: The system Li–A–Y–BH{sub 4} (A=K, Rb, Cs) is found to contain five novel compounds and four further ones previously reported. Significant coordination flexibility of Y{sup 3+} is revealed, which can be employed to form both octahedral frameworks and tetrahedral complex anions, very different structural topologies. Versatility is also manifested in three different simultaneously occurring coordination modes of borohydrides for one metal cation, as proposed by DFT optimization of the monoclinic KY(BH{sub 4}){sub 4} structural model observed by powder diffraction. - Highlights: • The system Li-A-Y-BH{sub 4} (A=K, Rb, Cs) contains nine compounds in total. • Y{sup 3+} forms octahedral frameworks and tetrahedral complex anions. • Bi- and trimetallic double-perovskites crystallize in most systems. • Various AY(BH{sub 4}){sub 4} crystallize with

Pseudo-simple heteroclinic cycles in R4

Science.gov (United States)

Chossat, Pascal; Lohse, Alexander; Podvigina, Olga

2018-06-01

We study pseudo-simple heteroclinic cycles for a Γ-equivariant system in R4 with finite Γ ⊂ O(4) , and their nearby dynamics. In particular, in a first step towards a full classification - analogous to that which exists already for the class of simple cycles - we identify all finite subgroups of O(4) admitting pseudo-simple cycles. To this end we introduce a constructive method to build equivariant dynamical systems possessing a robust heteroclinic cycle. Extending a previous study we also investigate the existence of periodic orbits close to a pseudo-simple cycle, which depends on the symmetry groups of equilibria in the cycle. Moreover, we identify subgroups Γ ⊂ O(4) , Γ ⊄ SO(4) , admitting fragmentarily asymptotically stable pseudo-simple heteroclinic cycles. (It has been previously shown that for Γ ⊂ SO(4) pseudo-simple cycles generically are completely unstable.) Finally, we study a generalized heteroclinic cycle, which involves a pseudo-simple cycle as a subset.

Riemannian geometry

CERN Document Server

Petersen, Peter

2016-01-01

Intended for a one year course, this text serves as a single source, introducing readers to the important techniques and theorems, while also containing enough background on advanced topics to appeal to those students wishing to specialize in Riemannian geometry. This is one of the few Works to combine both the geometric parts of Riemannian geometry and the analytic aspects of the theory. The book will appeal to a readership that have a basic knowledge of standard manifold theory, including tensors, forms, and Lie groups. Important revisions to the third edition include: a substantial addition of unique and enriching exercises scattered throughout the text; inclusion of an increased number of coordinate calculations of connection and curvature; addition of general formulas for curvature on Lie Groups and submersions; integration of variational calculus into the text allowing for an early treatment of the Sphere theorem using a proof by Berger; incorporation of several recent results about manifolds with posit...

Scaphoid pseudo-arthrosis: Frequency, pathogenesis and course

Energy Technology Data Exchange (ETDEWEB)

Schunk, K.; Teifke, A.; Benning, R.; Dahm, M.; Thelen, R.; Schild, H.

1989-06-01

Eighty-three scaphoid pseudo-arthroses were found amongst 1.104 scaphoid examinations. Sixtyseven were present at the first examination and 16 pseudo-arthroses developed amongst 252 scaphoid fractures. Men were affected predominantly, particularly in the 20 to 40-year old group. Fractures in the proximal third of the scaphoid and vertical oblique fractures had a particular tendency to pseudo-arthrosis formation. The operative treatment of choice is a Matti-Russe bone graft. Only one patient in seven with definite scaphoid pseudo-arthrosis showed firm fusion. (orig.).

Scaphoid pseudo-arthrosis: Frequency, pathogenesis and course

International Nuclear Information System (INIS)

Schunk, K.; Teifke, A.; Benning, R.; Dahm, M.; Thelen, R.; Schild, H.; Mainz Univ.

1989-01-01

Eighty-three scaphoid pseudo-arthroses were found amongst 1.104 scaphoid examinations. Sixtyseven were present at the first examination and 16 pseudo-arthroses developed amongst 252 scaphoid fractures. Men were affected predominantly, particularly in the 20 to 40-year old group. Fractures in the proximal third of the scaphoid and vertical oblique fractures had a particular tendency to pseudo-arthrosis formation. The operative treatment of choice is a Matti-Russe bone graft. Only one patient in seven with definite scaphoid pseudo-arthrosis showed firm fusion. (orig.) [de

Cyclopentadienyl complexes of uranium(IV) chlorides. Crystal structures of trichloro(eta5-cyclopentadienyl)bis(triphenylphosphine oxide)uranium(IV) tetrahydrofuran solvate and of trichloro(eta5-cyclopentadienyl)bis(hexamethylphosphoramide)uranium(IV)

International Nuclear Information System (INIS)

Bagnall, K.W.; De Paoli, G.

1984-01-01

The crystal and molecular structures of [U(cp)Cl 3 (PPh 3 O) 2 ].thf (thf = tetrahydrofuran) (1) and [U(cp)Cl 3 (P(NMe 2 ) 3 O) 2 ] (cp = eta 5 -cyclopentadienyl) (2) have been determined from three-dimensional X-ray diffraction data. The results are presented. In both compounds the uranium atom is octahedrally co-ordinated with the two neutral ligands [PPh 3 O and P(NMe 2 ) 3 O] in cis positions; the chlorine atoms are in the mer arrangement and the cyclopentadienyl group is trans to one neutral ligand. The appearance of cis octahedral geometry in complexes of the type [U(cp)Cl 3 L 2 ] is discussed in terms of the operation of a possible trans effect. (author)

(Acetonitrile[bis(2-pyridylmethylamine]bis(perchloratocopper(II

Directory of Open Access Journals (Sweden)

Ray J. Butcher

2008-01-01

Full Text Available In the title compound, [Cu(ClO42(C12H13N3(C2H3N], the CuII atom is six-coordinate in a Jahn–Teller distorted octahedral geometry, with coordination by the tridentate chelating ligand, an acetonitrile molecule, and two axial perchlorate anions. The tridentate ligand bis(2-pyridylmethylamine chelates meridionally and equatorially while an acetonitrile molecule is coordinated at the fourth equatorial site. The two perchlorate anions are disordered with site occupancy factors of 0.72/0.28. The amine H is involved in intramolecular hydrogen bonding to the perchlorate O atoms and there are extensive but weak intermolecular C—H...O interactions.

Formation and growth mechanism of TiC crystal in TiCp/Ti composites

Institute of Scientific and Technical Information of China (English)

金云学; 王宏伟; 曾松岩; 张二林

2002-01-01

Ti-C and Ti-Al-C alloys were prepared using gravity and directional solidification processes. Morphologies of TiC crystal were investigated by using SEM, XRD and EDX. Also, the formation and growth mechanism of TiC crystal have been analyzed on the basis of coordination polyhedron growth unit theory. During solidification of titanium alloys, the coordination polyhedron growth unit is TiC6. TiC6 growth units stack in a linking mode of edge to edge and form octahedral TiC crystal with {111} planes as present faces. Although the growing geometry of TiC crystal is decided by its lattice structure, the final morphology of TiC crystal depends on the effects of its growth environment. In solute concentration distribution, the super-saturation of C or TiC6 at the corners of octahedral TiC crystal is much higher than that of edges and faces of octahedral TiC crystal. At these corners the driving force for crystal growth is greater and the interface is instable which contribute to quick stacking rate of growth units at these corners and result in secondary dendrite arms along TiC crystallographic 〈100〉 directions. TiC crystal finally grows to be dendrites.

Maintaining heterokaryosis in pseudo-homothallic fungi.

Science.gov (United States)

Grognet, Pierre; Silar, Philippe

2015-01-01

Among all the strategies displayed by fungi to reproduce and propagate, some species have adopted a peculiar behavior called pseudo-homothallism. Pseudo-homothallic fungi are true heterothallics, i.e., they need 2 genetically-compatible partners to mate, but they produce self-fertile mycelium in which the 2 different nuclei carrying the compatible mating types are present. This lifestyle not only enables the fungus to reproduce without finding a compatible partner, but also to cross with any mate it may encounter. However, to be fully functional, pseudo-homothallism requires maintaining heterokaryosis at every stage of the life cycle. We recently showed that neither the structure of the mating-type locus nor hybrid-enhancing effect due to the presence of the 2 mating types accounts for the maintenance of heterokaryosis in the pseudo-homothallic fungus P. anserina. In this addendum, we summarize the mechanisms creating heterokaryosis in P. anserina and 2 other well-known pseudo-homothallic fungi, Neurospora tetrasperma and Agaricus bisporus. We also discuss mechanisms potentially involved in maintaining heterokaryosis in these 3 species.

coordination polymers derived from two different bis-pyridyl-bis-am

Indian Academy of Sciences (India)

Abstract. Three new Ni(II) coordination polymers exhibiting different 1D and 2D framework structures ... separation, magnetism, ion exchange and so on.5 8 ... of the coordination geometries of metal ions, which ... Cu(II)/Co(II)/Cd(II) coordination polymers containing ..... tion, the concentration of MB and RhB (C) versus reac-.

[Pseudo-Bartter syndrome--2 cases].

Science.gov (United States)

Jóźwiak, Lucyna; Jaroszyński, Andrzej; Baranowicz-Gaszczyk, Iwona; Borowicz, Ewa; Ksiazek, Andrzej

2010-01-01

Bartter syndrome represents the group of renal disturbances characterized by hypokaliemia and metabolic alkalosis. Some diseases could display hypokalemic metabolic alkalosis without primary tubular dysfunction. These disorders are called pseudo-Bartter syndrome. In this paper we present 2 cases of pseudo-Bartter syndrome related among to other things to overuse of diuretic drugs.

Geometry in Biomimetic Network: Double Gyroid to Pseudo-Single Gyroid in Nanohybrid Materials

Science.gov (United States)

Hsueh, Han-Yu; Ho, Rong-Ming; Hung, Yu-Chueh; Ling, Yi-Chun; Hasegawa, Hirokazu

2013-03-01

Biological systems have developed delicately arranged micro- and architectures to produce striking optical effects since millions of years ago. Inspired by the textures of butterfly wings with single gyroid (SG) structure, herein, we aim to fabricate biocompatible and robust materials with SG-like structure in nanometer size so as to give new materials with unprecedented optical properties for applications. Biommicking from the biological photonic structures of butterfly wings, a double gyroid (DG) structure in nanometer size is obtained from the self-assembly of polystyrene-b-poly(L-lactide) (PS-PLLA). To acquire robust backbone networks, inorganic networks in polymer matrix are fabricated by using the hydrolyzed PS-PLLA with DG structure as a template for sol-gel reaction. Owing to the soft polymer matrix, two co-continuous inorganic networks embedded in the polymer matrix can be rearranged by thermal annealing at temperature above the glass transition of the polymer. Consequently, the rearrangement of these inorganic networks leads the formation of SG-like structure possessing unique nanohybrids with ordered texture. This unique nanomaterials with SG-like structure is referred as a pseudo-SG (p-SG) nanohybrids.

Synthesis and characterization of two new zinc(II) coordination polymers with bidentate flexible ligands: Formation of a 2D structure with (44.62)-sql topology

Science.gov (United States)

Lalegani, Arash; Khaledi Sardashti, Mohammad; Gajda, Roman; Woźniak, Krzysztof

2017-12-01

Zinc(II) coordination polymers [Zn(bip)2(NCS)2]n (1) and [Zn(μ-bbd)(N3)2]n (2) were synthesized by using the neutral flexible bidentate N-donor ligands 1,4-bis(3,5-dimethylpyrazolyl)butane (bbd) and 1,3-bis(imidazolyl)propane (bip), mono-anionic NCS- or N3-ligand and zinc(II) chloride salts. The results of the X-ray analyses demonstrate that in the structure of 1, the zinc(II) ion is located on an inversion center and exhibits an ZnN6 octahedral arrangement while, in the structure of 2, the zinc(II) ion adopts an ZnN4 tetrahedral geometry. In the polymer 1, the NCS groups are terminally N-bonded to the metal center and the each bip with anti-gauche conformation acts as bridging connecting four zinc(II) ions to form a two-dimensional network with a sql [point symbol (44.62)] topology while, in the polymer 1, the N3 groups are terminally bonded to the metal center and each bbd with anti-anti-anti conformation acts as bridging ligand connecting two zinc(II) ions to form a one-dimensional zig-zag chain. Coordination compounds 1 and 2 have been characterized by infrared spectroscopy, elemental analyses and single-crystal X-ray diffraction. Thermal analyses of polymers were also presented.

Competing Structural Instabilities in the Ruddlesden–Popper Derivatives HRTiO4 (R = Rare Earths): Oxygen Octahedral Rotations Inducing Noncentrosymmetricity and Layer Sliding Retaining Centrosymmetricity

International Nuclear Information System (INIS)

Sen Gupta, Arnab; Akamatsu, Hirofumi; Brown, Forrest G.; Nguyen, Minh An T.

2016-01-01

We report the discovery of noncentrosymmetry in the family of HRTiO 4 (R = Eu, Gd, Dy) layered oxides possessing a Ruddlesden-Popper derivative structure, by second harmonic generation and synchrotron x-ray diffraction with the support of density functional theory calculations. These oxides were previously thought to possess inversion symmetry. Here, inversion symmetry is broken by oxygen octahedral rotations, a mechanism that is not active in simple perovskites. We discover a competition between oxygen octahedral rotations and sliding of the octahedral perovskite blocks at the OH layers. For the smaller rare earth ions, R = Eu, Gd, Dy, which favor the octahedral rotations, noncentrosymmetry is present but the sliding at the OH layer is absent. For the larger rare earth ions, R = Nd and Sm, the octahe-dral rotations are absent, but sliding of the octahedral blocks at the OH layer is present, likely to optimize the hydrogen bond length arising from the directional nature of these bonds in the crystal structure. The study reveals a new mechanism for inducing noncentrosymmetry in layered oxides, and chemical-structural effects related to rare earth ion size and hydrogen bonding that can turn this mechanism on and off. In conclusion, we construct a complete phase diagram of temperature versus rare earth ionic radius for the HRTiO 4 family.

Frequency characteristics of coordinate sequences of linear recurrences over Galois rings

Science.gov (United States)

Kamlovskii, O. V.

2013-12-01

We consider some properties of the coordinate sequences of linear recurrences over Galois rings which characterize the possibility of regarding them as pseudo-random sequences. We study the periodicity properties, linear complexity and frequency characteristics of these sequences. Up to now, these parameters have been studied mainly in the case when the linear recurring sequence has maximal possible period. We investigate the coordinate sequences of linear recurrences of not necessarily maximal period. We obtain sharpened and generalized estimates for the number of elements and r-patterns on the cycles and intervals of these sequences.

Frequency characteristics of coordinate sequences of linear recurrences over Galois rings

International Nuclear Information System (INIS)

Certification Research Center, Moscow (Russian Federation))" data-affiliation=" (LLC Certification Research Center, Moscow (Russian Federation))" >Kamlovskii, O V

2013-01-01

We consider some properties of the coordinate sequences of linear recurrences over Galois rings which characterize the possibility of regarding them as pseudo-random sequences. We study the periodicity properties, linear complexity and frequency characteristics of these sequences. Up to now, these parameters have been studied mainly in the case when the linear recurring sequence has maximal possible period. We investigate the coordinate sequences of linear recurrences of not necessarily maximal period. We obtain sharpened and generalized estimates for the number of elements and r-patterns on the cycles and intervals of these sequences

Tropical geometry of statistical models.

Science.gov (United States)

Pachter, Lior; Sturmfels, Bernd

2004-11-16

This article presents a unified mathematical framework for inference in graphical models, building on the observation that graphical models are algebraic varieties. From this geometric viewpoint, observations generated from a model are coordinates of a point in the variety, and the sum-product algorithm is an efficient tool for evaluating specific coordinates. Here, we address the question of how the solutions to various inference problems depend on the model parameters. The proposed answer is expressed in terms of tropical algebraic geometry. The Newton polytope of a statistical model plays a key role. Our results are applied to the hidden Markov model and the general Markov model on a binary tree.

Generalizing optical geometry

International Nuclear Information System (INIS)

Jonsson, Rickard; Westman, Hans

2006-01-01

We show that by employing the standard projected curvature as a measure of spatial curvature, we can make a certain generalization of optical geometry (Abramowicz M A and Lasota J-P 1997 Class. Quantum Grav. A 14 23-30). This generalization applies to any spacetime that admits a hypersurface orthogonal shearfree congruence of worldlines. This is a somewhat larger class of spacetimes than the conformally static spacetimes assumed in standard optical geometry. In the generalized optical geometry, which in the generic case is time dependent, photons move with unit speed along spatial geodesics and the sideways force experienced by a particle following a spatially straight line is independent of the velocity. Also gyroscopes moving along spatial geodesics do not precess (relative to the forward direction). Gyroscopes that follow a curved spatial trajectory precess according to a very simple law of three-rotation. We also present an inertial force formalism in coordinate representation for this generalization. Furthermore, we show that by employing a new sense of spatial curvature (Jonsson R 2006 Class. Quantum Grav. 23 1)) closely connected to Fermat's principle, we can make a more extensive generalization of optical geometry that applies to arbitrary spacetimes. In general this optical geometry will be time dependent, but still geodesic photons move with unit speed and follow lines that are spatially straight in the new sense. Also, the sideways experienced (comoving) force on a test particle following a line that is straight in the new sense will be independent of the velocity

Crystal structure of tetraaqua[2-(pyridin-2-yl-1H-imidazole-κ2N2,N3]iron(II sulfate

Directory of Open Access Journals (Sweden)

Zouaoui Setifi

2015-04-01

Full Text Available In the title compound, [Fe(C8H7N3(H2O4]SO4, the central FeII ion is octahedrally coordinated by two N atoms from the bidentate 2-(pyridin-2-yl-1H-imidazole ligand and by four O atoms of the aqua ligands. The largest deviation from the ideal octahedral geometry is reflected by the small N—Fe—N bite angle of 76.0 (1°. The Fe—N coordination bonds have markedly different lengths [2.1361 (17 and 2.243 (2 Å], with the shorter one to the pyrimidine N atom. The four Fe—O coordination bond lengths vary from 2.1191 (18 to 2.1340 (17 Å. In the crystal, the cations and anions are arranged by means of medium-strength O—H...O hydrogen bonds into layers parallel to the ab plane. Neighbouring layers further interconnect by N—H...O hydrogen bonds involving the imidazole fragment as donor group to one sulfate O atom as an acceptor. The resulting three-dimensional network is consolidated by C—H...O, C—H...π and π–π interactions.

Examples of pseudo-bosons in quantum mechanics

International Nuclear Information System (INIS)

Bagarello, F.

2010-01-01

We discuss two physical examples of the so-called pseudo-bosons, recently introduced in connection with pseudo-hermitian quantum mechanics. In particular, we show that the so-called extended harmonic oscillator and the Swanson model satisfy all the assumptions of the pseudo-bosonic framework introduced by the author. We also prove that the biorthogonal bases they produce are not Riesz bases.

Crystal structure of catena-poly[[aqua(2,2′:6′,2′′-terpyridine-κ3N,N′,N′′cobalt(II]-μ-cyanido-κ2N:C-[dicyanidoplatinum(II]-μ-cyanido-κ2C:N

Directory of Open Access Journals (Sweden)

Frankie White

2014-09-01

Full Text Available The title compound, [Co(C15H11N3(H2O{Pt(CN4}]n, is a one-dimensional coordination polymer formed under hydrothermal reaction conditions. The CoII site has sixfold coordination with a distorted octahedral geometry, while the PtII ion is coordinated by four cyanide groups in an almost regular square-planar geometry. The compound contains twofold rotation symmetry about its CoII ion, the water molecule and the terpyridine ligand, and the PtII atom resides on an inversion center. trans-Bridging by the tetracyanidoplatinate(II anions links the CoII cations, forming chains parallel to [-101]. Additionally, each CoII atom is coordinated by one water molecule and one tridentate 2,2′:6′,2′′-terpyridine ligand. O—H...N hydrogen-bonding interactions are found between adjacent chains and help to consolidate the crystal packing. In addition, relatively weak π–π stacking interactions exist between the terpyridine ligands of adjacent chains [interplanar distance = 3.464 (7 Å]. No Pt...Pt interactions are observed in the structure.

Tetraammine(carbonato-κ(2) O,O')cobalt(III) perchlorate.

Science.gov (United States)

Mohan, Singaravelu Chandra; Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas; Jothivenkatachalam, Kandasamy

2013-01-01

In the title complex, [Co(CO3)(NH3)4]ClO4, both the cation and anion lie on a mirror plane. The Co(III) ion is coordinated by two NH3 ligands and a chelating carbonato ligand in the equatorial sites and by two NH3 groups in the axial sites, forming a distorted octa-hedral geometry. In the crystal, N-H⋯O hydrogen bonds connect the anions and cations, forming a three-dimensional network.

Diaqua(1,10-phenanthrolin-2-olnickel(II dinitrate

Directory of Open Access Journals (Sweden)

Qi Sheng Liu

2009-08-01

Full Text Available In the mononuclear title complex, [Ni(C12H8N2O2(H2O2](NO32, the NiII ion is coordinated in a distorted octahedral geometry. The dihedral angle between the two mean planes defined by the phenanthroline ligands is 88.26 (6°. Intra- and intermolecular O—H...O hydrogen bonds between the cation and the anions lead to the formation of a layered arrangement parallel to (010.

Butylbis(diphenylglyoximato(pyridine-κNcobalt(IIIThis article is dedicated to late Professor B. D. Gupta.

Directory of Open Access Journals (Sweden)

Sarvendra Kumar

2012-02-01

Full Text Available In the title compound, [Co(C4H9(C14H11N2O22(C5H5N], the CoIII atom is coordinated by a butyl group, a nitrogen-bonded pyridine and two N,N′-bidentate diphenylglyoximate ligands in a distorted octahedral geometry. The crystal structure features two short O—H...O bridges between the two chelating anions, with O...O distances less than 2.5 Å.

Transitions in Al Coordination during Gibbsite Crystallization Using High-Field ²⁷ Al and ²³ Na MAS NMR Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Hu, Jian Zhi [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Zhang, Xin [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Jaegers, Nicholas R. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Washington State University, Pullman, Washington 99164, United States; Wan, Chuan [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Graham, Trent R. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Washington State University, Pullman, Washington 99164, United States; Hu, Mary [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Pearce, Carolyn I. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Felmy, Andrew R. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Washington State University, Pullman, Washington 99164, United States; Clark, Sue B. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Washington State University, Pullman, Washington 99164, United States; Rosso, Kevin M. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States

2017-11-30

Mechanisms of nucleation and growth of Al hydroxides such as gibbsite from aqueous solution, particularly in highly alkaline conditions, remain poorly understood. In this work, quantitative 27Al and 22Na MAS NMR experiments were conducted on solid samples extracted from the crystallization of gibbsite from an amorphous aluminum hydroxide gel precursor. The use of high magnetic field and fast sample spinning allowed transitional tetrahedral (AlT) and pentahedral (AlP) aluminum species to be observed along with the octahedral aluminum (AlO) that dominates the gibbsite product. Low-coordinated Al species could be detected at concentrations as low as 0.1% of the total Al sites. It is established that (a) AlT and AlP coexist on the surface of growing gibbsites even with a combined percentage over the total Al sites of less than 1%; (b) Different synthesis methods generate gibbsite with varying amounts of low-coordinated Al; (c) the amorphous gel precursor contains a significant amount of low-coordinated Al sites with AO: AlP: AlT ratios of approximately 4:2:1; (d) upon hydration, the external, low-coordinated Al sites become six-fold coordinated by interacting with the oxygen in H2O and the 27Al MAS NMR peak position shifts to that for the AlO sites; (e) gibbsite with increased long range order is synthesized over longer times by gradually incorporating residual AlP and AlT sites into octahedrally-coordinated AlO sites; (f) trace Na is predominantly a surface species on gibbsite particles. These findings provide a basis for understanding the gibbsite crystallization mechanism, along with a general means of characterizing gibbsite surface properties that are of equal importance for understanding related processes such as dissolution behavior.

Newtonian and pseudo-Newtonian Hill problem

International Nuclear Information System (INIS)

Steklain, A.F.; Letelier, P.S.

2006-01-01

A pseudo-Newtonian Hill problem based on the Paczynski-Wiita pseudo-Newtonian potential that reproduces general relativistic effects is presented and compared with the usual Newtonian Hill problem. Poincare maps, Lyapunov exponents and fractal escape techniques are employed to study bounded and unbounded orbits. In particular we consider the systems composed by Sun, Earth and Moon and composed by the Milky Way, the M2 cluster and a star. We find that some pseudo-Newtonian systems-including the M2 system-are more stable than their Newtonian equivalent

The Effect of Titanium Tetrahedral Coordination of Silica-Titania Catalyst on the Physical Properties of Biodiesel

Science.gov (United States)

Nizar, U. K.; Hidayatul, J.; Sundari, R.; Bahrizal, B.; Amran, A.; Putra, A.; Latisma DJ, L.; Dewata, I.

2018-04-01

This study investigates the correlation of the number of titanium tetrahedral coordination and biodiesel production. The solid-state method has been used to synthesis of silica-titania catalyst for biodiesel production, which the precursors, i.e. silica and titania commercials were heated in the temperature range of 450 - 550°C. The characterization of the prepared silica-titania has been studied by FTIR and DR UV-Vis in order to identify and calculate the presence of titanium tetrahedral coordination in silica-titania catalyst. A very small peak at around 950 cm-1 indicated the presence of titanium tetrahedral coordination through Si–O–Ti bonds. Deconvolution of DR UV-Vis spectra showed the coordination of titanium in silica-titania is more octahedral. However, the number of titanium tetrahedral coordination of the prepared silica-titania is found higher than that of TiO2 commercial. The increasing of titanium tetrahedral fraction in silica-titania affects the physical properties of biodiesel in terms of boiling point, viscosity and density, which is produced by the reaction of methanol and palm oil.

EXAFS study influence of pH on microscopic structure of zinc

International Nuclear Information System (INIS)

Li Xianliang; Chongqing Entry-Exit Inspection and Quarantine Bureau, Chongqing; Pan Gang; Zhu Mengqiang; Chen Hao; Hu Tiandou; Wu Ziyu; Xie Yaning; Du Yonghua

2004-01-01

Microscopic local structures of Zn(II) were studied using extended X-ray absorption fine structure (EXAFS) spectroscopy under different pH conditions. When pH 2+ (aq) was coordinated with six water molecules and the average Zn-O distance was measured to be 2.08 Angstrom, which indicated that hydrated Zn 2+ (aq) ions were in octahedral geometry under acid conditions. Under alkaline conditions, Zn 2+ (aq) was coordinated with four water molecules and the average Zn-O distance was measured to be 1.96 Angstrom, which indicated that hydrated Zn 2+ (aq) ions were in tetrahedral geometry. EXAFS results provided detailed information on the form and microscopic structure of hydrated Zn(II) ions under different pH conditions, which were fundamental for understanding the reactivity of Zn(II) in solutions and at particle-water interfaces. (authors)

SYNTHESIS AND STRUCTURAL CHARACTERIZATION OF A Zn(II COORDINATION POLYMER BASED ON 4,4’-BIPYRIDINE AND ACETATO

Directory of Open Access Journals (Sweden)

LI-HUA WANG

2015-05-01

Full Text Available A novel Zn(II coordination polymer, [Zn(bpy(acetato2]n (bpy = 4,4’-bipyridine, has been synthesized and characterized by elemental analysis and single-crystal X-ray diffraction. The Zn(II coordination polymer is triclinic, space group P-1 with a = 8.046(3 Å, b = 9.161(3 Å, c = 10.663(3 Å, α = 109.769(4º, β = 99.966(5º, γ = 101.666(5º, V= 699.1(4 Å3, Z = 2, Dc = 1.614 mg·m-3, μ = 1.774 mm-1, F(000 = 348, and final R1 = 0.0541, ωR2 = 0.1605. X-ray diffraction analysis reveals that the Zn(II center is six-coordination with a N2O4 distorted octahedral coordination environment. The Zn(II complex forms 1D chain structure by the bridge of 4,4’-bipyridine and acetato.

Crystal structures of a manganese(I and a rhenium(I complex of a bipyridine ligand with a non-coordinating benzoic acid moiety

Directory of Open Access Journals (Sweden)

Sheri Lense

2018-05-01

Full Text Available The structures of two facially coordinated Group VII metal complexes are reported, namely: fac-bromido[2-(2,2′-bipyridin-6-ylbenzoic acid-κ2N,N′]tricarbonylmanganese(I tetrahydrofuran monosolvate, [MnBr(C17H12N2O2(CO3]·C4H8O, I, and fac-[2-(2,2′-bipyridin-6-ylbenzoic acid-κ2N,N′]tricarbonylchloridorhenium(I tetrahydrofuran monosolvate, [ReCl(C17H12N2O2(CO3]·C4H8O, II. In both complexes, the metal ion is coordinated by three carbonyl ligands, a halide ion, and a 2-(2,2′-bipyridin-6-ylbenzoic acid ligand, in a distorted octahedral geometry. In manganese complex I, the tetrahydrofuran (THF solvent molecule could not be refined due to disorder. The benzoic acid fragment is also disordered over two positions, such that the carboxylic acid group is either positioned near to the bromide ligand or to the axial carbonyl ligand. In the crystal of I, the complex molecules are linked by a pair of C—H...Br hydrogen bonds, forming inversion dimers that stack up the a-axis direction. In the rhenium complex II, there is hydrogen bonding between the benzoic acid moiety and a disordered co-crystallized THF molecule. In the crystal, the molecules are linked by C—H...Cl hydrogen bonds, forming layers parallel to (100 separated by layers of THF solvent molecules.

Baryonic sources using irreducible representations of the double-covered octahedral group

International Nuclear Information System (INIS)

Basak, S.; Edwards, R.; Fiebig, R.; Fleming, G.T.; Heller, U.M.; Morningstar, C.; Richards, D.; Sato, I.; Wallace, S.

2005-01-01

Irreducible representations (IRs) of the double-covered octahedral group are used to construct lattice source and sink operators for three-quark baryons. The goal is to achieve a good coupling to higher spin states as well as ground states. Complete sets of local and nonlocal straight-link operators are explicitly shown for isospin 1/2 and 3/2 baryons. The orthogonality relations of the IR operators are confirmed in a quenched lattice simulation

Baryonic sources using irreducible representations of the double-covered octahedral group

International Nuclear Information System (INIS)

Basak, S.; Edwards, R.; Fiebig, R.; Fleming, G. T.; Heller, U. M.; Morningstar, C.; Richards, D.; Sato, I.; Wallace, S.

2004-01-01

Irreducible representations (IRs) of the double-covered octahedral group are used to construct lattice source and sink operators for three-quark baryons. The goal is to achieve a good coupling to higher spin states as well as ground states. Complete sets of local and nonlocal straight-link operators are explicitly shown for isospin 1/2 and 3/2 baryons. The orthogonality relations of the IR operators are confirmed in a quenched lattice simulation

Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

Science.gov (United States)

Zhang, Rui; Galiatsatos, Pavlos G.; Tennyson, Jonathan

2011-10-01

Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C2H2. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

Energy Technology Data Exchange (ETDEWEB)

Zhang Rui; Galiatsatos, Pavlos G; Tennyson, Jonathan, E-mail: j.tennyson@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT (United Kingdom)

2011-10-14

Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C{sub 2}H{sub 2}. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

Tetraphenylborate as a non - coordinating anion in hexamethyphosphoramine (HMPA) and tetramethylurea (TMU) lanthanide complexes

International Nuclear Information System (INIS)

Kuya, M.K.; Serra, O.A.

1979-01-01

The synthesis of the HMPA and TMU complexes of rare earth ions using tetraphenylborate, a non-coordinating anion, as a precipitating agent is reported. The compounds obtained conform to the general formula LnL 6 (B PHI 4 ) 3 (Ln=Ce-Lu,Y, whe L=HMPA and Ln=nd, Sm,Eu,Er,Y when L=TMU). The characterization by conductance, infrared and visible measurements is consistent with the lack of donor capacity of tetraphenylborate ion, and with a coordination number six in a nearly octahedral site symmetry for both type of compounds. The TMU complexes seem to be more stable than the corresponding HMPA ones, indicating that the steric factor can be more important than the donor capacity of the ligands in this type of lanthanide compounds. (author) [pt

Construction of the mathematical concept of pseudo thinking students

Science.gov (United States)

Anggraini, D.; Kusmayadi, T. A.; Pramudya, I.

2018-05-01

Thinking process is a process that begins with the acceptance of information, information processing and information calling in memory with structural changes that include concepts or knowledges. The concept or knowledge is individually constructed by each individual. While, students construct a mathematical concept, students may experience pseudo thinking. Pseudo thinking is a thinking process that results in an answer to a problem or construction to a concept “that is not true”. Pseudo thinking can be classified into two forms there are true pseudo and false pseudo. The construction of mathematical concepts in students of pseudo thinking should be immediately known because the error will have an impact on the next construction of mathematical concepts and to correct the errors it requires knowledge of the source of the error. Therefore, in this article will be discussed thinking process in constructing of mathematical concepts in students who experience pseudo thinking.

Planetary Image Geometry Library

Science.gov (United States)

Deen, Robert C.; Pariser, Oleg

2010-01-01

The Planetary Image Geometry (PIG) library is a multi-mission library used for projecting images (EDRs, or Experiment Data Records) and managing their geometry for in-situ missions. A collection of models describes cameras and their articulation, allowing application programs such as mosaickers, terrain generators, and pointing correction tools to be written in a multi-mission manner, without any knowledge of parameters specific to the supported missions. Camera model objects allow transformation of image coordinates to and from view vectors in XYZ space. Pointing models, specific to each mission, describe how to orient the camera models based on telemetry or other information. Surface models describe the surface in general terms. Coordinate system objects manage the various coordinate systems involved in most missions. File objects manage access to metadata (labels, including telemetry information) in the input EDRs and RDRs (Reduced Data Records). Label models manage metadata information in output files. Site objects keep track of different locations where the spacecraft might be at a given time. Radiometry models allow correction of radiometry for an image. Mission objects contain basic mission parameters. Pointing adjustment ("nav") files allow pointing to be corrected. The object-oriented structure (C++) makes it easy to subclass just the pieces of the library that are truly mission-specific. Typically, this involves just the pointing model and coordinate systems, and parts of the file model. Once the library was developed (initially for Mars Polar Lander, MPL), adding new missions ranged from two days to a few months, resulting in significant cost savings as compared to rewriting all the application programs for each mission. Currently supported missions include Mars Pathfinder (MPF), MPL, Mars Exploration Rover (MER), Phoenix, and Mars Science Lab (MSL). Applications based on this library create the majority of operational image RDRs for those missions. A

Definition of treatment geometry in radiation therapy

International Nuclear Information System (INIS)

Aaltonen, P.

1996-01-01

When accurate systems for quality assurance and treatment optimization are employed, a precise system for fixation and dosimetric and portal verification are as important as a continued and standardized code of practice for dosimetry and patient follow-up, including registration of tumour responses and acute and late normal tissue reactions. To improve the accuracy of existing dose response relations in order to improve future therapy the treatment geometry and dose delivery concepts have to be accurately defined and uniformly employed. A Nordic working group was set up in 1991 (by Nordic Association of Clinica Physics) to standardize the concepts and quantities used during the whole radiotherapy process in the Nordic countries. Now the group is finalizing its report ''Specification of Dose Delivery in Radiation Therapy''. The report emphasizes that the treatment geometry shall be consistent with the geometry used during the diagnostic work up. The patient fixation is of importance early in the diagnostic phase to ensure that the same reference points and patients position will be used both during the diagnostic work up, simulation and treatment execution. Reference Coordinate System of the patient is a concept based on defined anatomic reference points. This Patient Reference System is a local system which has validity for the tissues, organs and volumes defined during radiotherapy. The reference points of the Patient Reference System should in turn be used for beam set-up. The treatment geometry is then defined by using different concepts describing tissues which are mobile in the Patient Reference System, and finally, volumes which are fixed in this coordinate system. A Set-up Margin has to be considered for movements of the volumes defined in the Reference Coordinate System of the Patient in relation to the radiation beam. The Set-up Margin is dependent on the treatment technique and it is needed in the treatment planning procedure to ensure that the prescribed

Definition of treatment geometry in radiation therapy

Energy Technology Data Exchange (ETDEWEB)

Aaltonen, P [Finnish Centre for Radiation and Nuclear Safety (STUK), Helsinki (Finland)

1996-08-01

When accurate systems for quality assurance and treatment optimization are employed, a precise system for fixation and dosimetric and portal verification are as important as a continued and standardized code of practice for dosimetry and patient follow-up, including registration of tumour responses and acute and late normal tissue reactions. To improve the accuracy of existing dose response relations in order to improve future therapy the treatment geometry and dose delivery concepts have to be accurately defined and uniformly employed. A Nordic working group was set up in 1991 to standardize the concepts and quantities used during the whole radiotherapy process in the Nordic countries. Now the group is finalizing its report ``Specification of Dose Delivery in Radiation Therapy``. The report emphasizes that the treatment geometry shall be consistent with the geometry used during the diagnostic work up. The patient fixation is of importance early in the diagnostic phase to ensure that the same reference points and patients position will be used both during the diagnostic work up, simulation and treatment execution. Reference Coordinate System of the patient is a concept based on defined anatomic reference points. This Patient Reference System is a local system which has validity for the tissues, organs and volumes defined during radiotherapy. The reference points of the Patient Reference System should in turn be used for beam set-up. The treatment geometry is then defined by using different concepts describing tissues which are mobile in the Patient Reference System, and finally, volumes which are fixed in this coordinate system. A Set-up Margin has to be considered for movements of the volumes defined in the Reference Coordinate System of the Patient in relation to the radiation beam. The Set-up Margin is dependent on the treatment technique and it is needed in the treatment planning procedure to ensure that the prescribed dose to the Target Volume is delivered.

catena-Poly[[[tetraaquacobalt(II]-μ-4,4′-bipyridine-κ2N:N′] 2-[4-(2-carboxylatoethylphenoxy]acetate

Directory of Open Access Journals (Sweden)

Xi-Fang Wang

2009-07-01

Full Text Available In the title complex, {[Co(C10H8N2(H2O4](C11H10O5}n, the unique CoII ion lies on an inversion center and is coordinated by two N atoms from two 4,4′-bipyridine ligands and four O atoms from four water molecules in a slightly distorted octahedral coordination geometry. The 4,4′-bipyridine ligands bridge CoII ions into a one-dimensional chain structure. In the crystal structure, intermolecular O—H...O hydrogen bonds link cations and anions into a three-dimensional network. The dianions are completely disordered about an inversion center.

Crystal structure of bis(cyclohexylammonium diphenyldioxalatostannate(IV

Directory of Open Access Journals (Sweden)

Modou Sarr

2015-02-01

Full Text Available Reaction of oxalic acid and diphenyltin dichloride in the presence of cyclohexylamine led to the formation of the title salt, (C6H14N2[Sn(C6H52(C2O42]. The dianion is made up from an Sn(C6H52 moiety cis-coordinated by two chelating oxalate anions, leading to an overall distorted octahedral coordination geometry of the SnIV atom. The negative charges are compensated by two surrounding cyclohexylammonium cations adopting chair conformations each. In the crystal, anions and cations are linked via a network of N—H...O hydrogen bonds into a layered arrangement parallel to (101.

Synthesis, structure and magnetic properties of cobalt(II) and copper(II) coordination polymers assembled by phthalate and 4-methylimidazole

International Nuclear Information System (INIS)

Baca, S.G.; Malinovskii, S.T.; Franz, Patrick; Ambrus, Christina; Stoeckli-Evans, Helen; Gerbeleu, Nicolae; Decurtins, Silvio

2004-01-01

New coordination polymers [M(Pht)(4-MeIm) 2 (H 2 O)] n (M=Co (1), Cu (2); Pht 2- =dianion of o-phthalic acid; 4-MeIm=4-methylimidazole) have been synthesized and characterized by IR spectroscopy, X-ray crystallography, thermogravimetric analysis and magnetic measurements. The crystal structures of 1 and 2 are isostructural and consist of [M(4-MeIm) 2 (H 2 O)] building units linked in infinite 1D helical chains by 1,6-bridging phthalate ions which also act as chelating ligands through two O atoms from one carboxylate group in the case of 1. In complex 1, each Co(II) atom adopts a distorted octahedral N 2 O 4 geometry being coordinated by two N atoms from two 4-MeIm, three O atoms of two phthalate residues and one O atom of a water molecule, whereas the square-pyramidal N 2 O 3 coordination of the Cu(II) atom in 2 includes two N atoms of N-containing ligands, two O atoms of two carboxylate groups from different Pht, and a water molecule. An additional strong O-H↑··O hydrogen bond between a carboxylate group of the phthalate ligand and a coordinated water molecule join the 1D helical chains to form a 2D network in both compounds. The thermal dependences of the magnetic susceptibilities of the polymeric helical Co(II) chain compound 1 were simulated within the temperature range 20-300 K as a single ion case, whereas for the Cu(II) compound 2, the simulations between 25 and 300 K, were made for a linear chain using the Bonner-Fisher approximation. Modelling the experimental data of compound 1 with MAGPACK resulted in: g=2.6, vertical bar D vertical bar=62 cm -1 . Calculations using the Bonner-Fisher approximation gave the following result for compound 2: g=2.18, J=-0.4 cm -1

NHC Versus Pyridine: How “Teeth” Change the Redox Behavior of Iron(II) Complexes

KAUST Repository

Weiss, Daniel T.

2015-10-06

A series of octahedral iron(II) complexes with tetradentate NHC/pyridine hybrid ligands containing up to three pyridyl units was designed to study the influence of NHC and pyridine donors on the electronic structure of the metal center. Structural analysis of the iron complexes by NMR spectroscopy and single-crystal X-ray diffraction reveals different coordination modes of the ligand depending on the linkage of the different donor moieties. The oxidation potentials of all complexes correlate linearly with the number of NHC moieties coordinated to iron, as shown by cyclic voltammetry. The influence, although minor, of structural properties on the oxidation potential and (in one case) the influence of the oxidation state of the coordination geometry of the hybrid ligand are also demonstrated.

Cations in Octahedral Sites: A Descriptor for Oxygen Electrocatalysis on Transition-Metal Spinels

Energy Technology Data Exchange (ETDEWEB)

Wei, Chao; Feng, Zhenxing; Scherer, Günther G.; Barber, James; Shao-Horn, Yang; Xu, Zhichuan J. (Nanyang); (ICL); (Oregon State U.); (TUM-CREATE); (MIT)

2017-04-10

Exploring efficient and low-cost electrocatalysts for the oxygen-reduction reaction (ORR) and oxygen-evolution reaction (OER) is critical for developing renewable energy technologies such as fuel cells, metal–air batteries, and water electrolyzers. A rational design of a catalyst can be guided by identifying descriptors that determine its activity. Here, a descriptor study on the ORR/OER of spinel oxides is presented. With a series of MnCo2O4, the Mn in octahedral sites is identified as an active site. This finding is then applied to successfully explain the ORR/OER activities of other transition-metal spinels, including MnxCo3-xO4 (x = 2, 2.5, 3), LixMn2O4 (x = 0.7, 1), XCo2O4 (X = Co, Ni, Zn), and XFe2O4 (X = Mn, Co, Ni). A general principle is concluded that the eg occupancy of the active cation in the octahedral site is the activity descriptor for the ORR/OER of spinels, consolidating the role of electron orbital filling in metal oxide catalysis.

(Acetylacetonato-κ2O,O′bis[5-methoxy-2-(naphth[1,2-d][1,3]oxazol-2-ylphenyl-κ2C1,N]iridium(III

Directory of Open Access Journals (Sweden)

Yuan-Yuan Zhou

2011-10-01

Full Text Available In the title compound, [Ir(C18H12NO22(C5H7O2], the Ir atom is O,O′-chelated by the acetylacetonate group and C,N-chelated by the 2-arylnaphth[1,2-d]oxazole groups. The six-coordinate metal atom displays a distorted octahedral geometry. Intramolecular C—H...O hydrogen bonds occur. In the crystal, intermolecular C—H...O hydrogen bonds link the molecules into columns parallel to the b axis.

Decompositions, partitions, and coverings with convex polygons and pseudo-triangles

NARCIS (Netherlands)

Aichholzer, O.; Huemer, C.; Kappes, S.; Speckmann, B.; Tóth, Cs.D.

2007-01-01

We propose a novel subdivision of the plane that consists of both convex polygons and pseudo-triangles. This pseudo-convex decomposition is significantly sparser than either convex decompositions or pseudo-triangulations for planar point sets and simple polygons. We also introduce pseudo-convex

Pseudo random signal processing theory and application

CERN Document Server

Zepernick, Hans-Jurgen

2013-01-01

In recent years, pseudo random signal processing has proven to be a critical enabler of modern communication, information, security and measurement systems. The signal's pseudo random, noise-like properties make it vitally important as a tool for protecting against interference, alleviating multipath propagation and allowing the potential of sharing bandwidth with other users. Taking a practical approach to the topic, this text provides a comprehensive and systematic guide to understanding and using pseudo random signals. Covering theoretical principles, design methodologies and applications

Population dynamics of Pseudo-nitzschia species ...

African Journals Online (AJOL)

The genus Pseudo-nitzschia is a chain-forming diatom comprising about 30 species some of which are known to produce domoic acid (DA) that causes amnesic shellfish poisoning (ASP). The current study aimed at assessing the population dynamics of Pseudo-nitzschia in the near shore waters of Dar es Salaam. Samples ...

Charge transport in micas: The kinetics of FeII/III electron transfer in the octahedral sheet

International Nuclear Information System (INIS)

Rosso, Kevin M.; Ilton, Eugene S.

2003-01-01

The two principal FeII/III electron exchange reactions underlying charge transport in the octahedral sheet of ideal end-member annite were modeled using a combination of ab initio calculations and Marcus electron transfer theory. A small polaron model was applied which yielded electron hopping activation energies that agree well with the limited available experimental data. A small ab initio cluster model successfully reproduced several important structural, energetic, and magnetic characteristics of the M1 and M2 Fe sites in the annite octahedral sheet. The cluster enabled calculation of the internal reorganization energy and electronic coupling matrix elements for the M2-M2 and M1-M2 electron transfer reactions. The M2-M2 electron transfer is symmetric with a predicted forward/reverse electron hopping rate of 106 s-1. The M1-M2 electron transfers are asymmetric due to the higher ionization potential by 0.46 eV of FeII in the M1 site. The electronic coupling matrix elements for these reactions are predicted to be small and of similar magnitude, suggesting the possibility that the coupling is essentially direction independent amongst hopping directions in the octahedral sheet. M1 Fe sites are predicted to be efficient electron traps and charge transport should occur by nearest-neighbor electron hops along the M2 Fe sublattice

Arbitrariness of geometry and the aether

International Nuclear Information System (INIS)

Browne, P.F.

1976-01-01

As emphasized by Milne, an observer ultimately depends on the transmission and reception of light signals for the measurement of natural lengths and periods remote from his world point. The laws of geometry which are obeyed when these lengths and periods are plotted on a space--time depend, inevitably, on assumptions concerning the dependence of light velocity on the spatial and temporal coordinates. A convention regarding light velocity fixes the geometry, and conversely. However, the convention of flat space--time implies nonintegrable ''radar distances'' unless the concept of coordinate-dependent units of measure is employed. Einstein's space--time has the advantage of admitting a special reference system R with respect to which the aether fluid is at rest and the total gravitational field vanishes. A holonomic transformation from R to another reference system R belonging to the same space--time introduces a nonpermanent gravitational field and holonomic aether motion. A nonholonomic transformation from R to a reference system R* which belongs to a different space--time introduces a permanent gravitational field and nonholonomic aether motion. The arbitrariness of geometry is expressed by extending covariance to include the latter transformation. By means of a nonholonomic (or units) transformation it is possible, with the aid of the principle of equivalence, to obtain the Schwarzschild and de Sitter metrics from the Newtonian fields that would arise in a flat space--time description. Some light is thrown on the interpretation of cosmological models

Pseudo-populations a basic concept in statistical surveys

CERN Document Server

Quatember, Andreas

2015-01-01

This book emphasizes that artificial or pseudo-populations play an important role in statistical surveys from finite universes in two manners: firstly, the concept of pseudo-populations may substantially improve users’ understanding of various aspects in the sampling theory and survey methodology; an example of this scenario is the Horvitz-Thompson estimator. Secondly, statistical procedures exist in which pseudo-populations actually have to be generated. An example of such a scenario can be found in simulation studies in the field of survey sampling, where close-to-reality pseudo-populations are generated from known sample and population data to form the basis for the simulation process. The chapters focus on estimation methods, sampling techniques, nonresponse, questioning designs and statistical disclosure control.This book is a valuable reference in understanding the importance of the pseudo-population concept and applying it in teaching and research.

On-Surface Pseudo-High-Dilution Synthesis of Macrocycles: Principle and Mechanism.

Science.gov (United States)

Fan, Qitang; Wang, Tao; Dai, Jingya; Kuttner, Julian; Hilt, Gerhard; Gottfried, J Michael; Zhu, Junfa

2017-05-23

Macrocycles have attracted much attention due to their specific "endless" topology, which results in extraordinary properties compared to related linear (open-chain) molecules. However, challenges still remain in their controlled synthesis with well-defined constitution and geometry. Here, we report the successful application of the (pseudo-)high-dilution method to the conditions of on-surface synthesis in ultrahigh vacuum. This approach leads to high yields (up to 84%) of cyclic hyperbenzene ([18]-honeycombene) via an Ullmann-type reaction from 4,4″-dibromo-meta-terphenyl (DMTP) as precursor on a Ag(111) surface. The mechanism of macrocycle formation was explored in detail using scanning tunneling microscopy and X-ray photoemission spectroscopy. We propose that the dominant pathway for hyperbenzene (MTP) 6 formation is the stepwise desilverization of an organometallic (MTP-Ag) 6 macrocycle, which forms via cyclization of (MTP-Ag) 6 chains under pseudo-high-dilution conditions. The high probability of cyclization on the stage of the organometallic phase results from the reversibility of the C-Ag bond. The case is different from that in solution, in which cyclization typically occurs on the stage of a covalently bonded open-chain precursor. This difference in the cyclization mechanism on a surface compared to that in solution stems mainly from the 2D confinement exerted by the surface template, which hinders the flipping of chain segments necessary for cyclization.

E x circle epsilon Jahn-Teller anharmonic coupling for an octahedral system

CERN Document Server

Avram, N M; Kibler, M R

2001-01-01

The coupling between doubly degenerate electronic states and doubly degenerate vibrations is analyzed for an octahedral system on the basis of the introduction of an anharmonic Morse potential for the vibronic part. The vibrations are described by anharmonic coherent states and their linear coupling with the electronic states is considered. The matrix elements of the vibronic interaction are built and the energy levels corresponding to the interaction Hamiltonian are derived.

A novel pseudo-complementary PNA G-C base pair

DEFF Research Database (Denmark)

Olsen, Anne G.; Dahl, Otto; Petersen, Asger Bjørn

2011-01-01

Pseudo-complementary oligonucleotide analogues and mimics provide novel opportunities for targeting duplex structures in RNA and DNA. Previously, a pseudo-complementary A-T base pair has been introduced. Towards sequence unrestricted targeting, a pseudo-complementary G-C base pair consisting...

Accounting for Fault Roughness in Pseudo-Dynamic Ground-Motion Simulations

KAUST Repository

Mai, Paul Martin

2017-04-03

Geological faults comprise large-scale segmentation and small-scale roughness. These multi-scale geometrical complexities determine the dynamics of the earthquake rupture process, and therefore affect the radiated seismic wavefield. In this study, we examine how different parameterizations of fault roughness lead to variability in the rupture evolution and the resulting near-fault ground motions. Rupture incoherence naturally induced by fault roughness generates high-frequency radiation that follows an ω−2 decay in displacement amplitude spectra. Because dynamic rupture simulations are computationally expensive, we test several kinematic source approximations designed to emulate the observed dynamic behavior. When simplifying the rough-fault geometry, we find that perturbations in local moment tensor orientation are important, while perturbations in local source location are not. Thus, a planar fault can be assumed if the local strike, dip, and rake are maintained. We observe that dynamic rake angle variations are anti-correlated with the local dip angles. Testing two parameterizations of dynamically consistent Yoffe-type source-time function, we show that the seismic wavefield of the approximated kinematic ruptures well reproduces the radiated seismic waves of the complete dynamic source process. This finding opens a new avenue for an improved pseudo-dynamic source characterization that captures the effects of fault roughness on earthquake rupture evolution. By including also the correlations between kinematic source parameters, we outline a new pseudo-dynamic rupture modeling approach for broadband ground-motion simulation.

Accounting for Fault Roughness in Pseudo-Dynamic Ground-Motion Simulations

Science.gov (United States)

Mai, P. Martin; Galis, Martin; Thingbaijam, Kiran K. S.; Vyas, Jagdish C.; Dunham, Eric M.

2017-09-01

Geological faults comprise large-scale segmentation and small-scale roughness. These multi-scale geometrical complexities determine the dynamics of the earthquake rupture process, and therefore affect the radiated seismic wavefield. In this study, we examine how different parameterizations of fault roughness lead to variability in the rupture evolution and the resulting near-fault ground motions. Rupture incoherence naturally induced by fault roughness generates high-frequency radiation that follows an ω-2 decay in displacement amplitude spectra. Because dynamic rupture simulations are computationally expensive, we test several kinematic source approximations designed to emulate the observed dynamic behavior. When simplifying the rough-fault geometry, we find that perturbations in local moment tensor orientation are important, while perturbations in local source location are not. Thus, a planar fault can be assumed if the local strike, dip, and rake are maintained. We observe that dynamic rake angle variations are anti-correlated with the local dip angles. Testing two parameterizations of dynamically consistent Yoffe-type source-time function, we show that the seismic wavefield of the approximated kinematic ruptures well reproduces the radiated seismic waves of the complete dynamic source process. This finding opens a new avenue for an improved pseudo-dynamic source characterization that captures the effects of fault roughness on earthquake rupture evolution. By including also the correlations between kinematic source parameters, we outline a new pseudo-dynamic rupture modeling approach for broadband ground-motion simulation.

Accounting for Fault Roughness in Pseudo-Dynamic Ground-Motion Simulations

KAUST Repository

Mai, Paul Martin; Galis, Martin; Thingbaijam, Kiran Kumar; Vyas, Jagdish Chandra; Dunham, Eric M.

2017-01-01

Geological faults comprise large-scale segmentation and small-scale roughness. These multi-scale geometrical complexities determine the dynamics of the earthquake rupture process, and therefore affect the radiated seismic wavefield. In this study, we examine how different parameterizations of fault roughness lead to variability in the rupture evolution and the resulting near-fault ground motions. Rupture incoherence naturally induced by fault roughness generates high-frequency radiation that follows an ω−2 decay in displacement amplitude spectra. Because dynamic rupture simulations are computationally expensive, we test several kinematic source approximations designed to emulate the observed dynamic behavior. When simplifying the rough-fault geometry, we find that perturbations in local moment tensor orientation are important, while perturbations in local source location are not. Thus, a planar fault can be assumed if the local strike, dip, and rake are maintained. We observe that dynamic rake angle variations are anti-correlated with the local dip angles. Testing two parameterizations of dynamically consistent Yoffe-type source-time function, we show that the seismic wavefield of the approximated kinematic ruptures well reproduces the radiated seismic waves of the complete dynamic source process. This finding opens a new avenue for an improved pseudo-dynamic source characterization that captures the effects of fault roughness on earthquake rupture evolution. By including also the correlations between kinematic source parameters, we outline a new pseudo-dynamic rupture modeling approach for broadband ground-motion simulation.

Towards the Rational Design of MRI Contrast Agents: Electron Spin Relaxation Is Largely Unaffected by the Coordination Geometry of Gadolinium(III)–DOTA-Type Complexes

Science.gov (United States)

Bean, Jonathan F.; Clarkson, Robert B.; Helm, Lothar; Moriggi, Loïck; Sherry, A. Dean

2009-01-01

Electron-spin relaxation is one of the determining factors in the efficacy of MRI contrast agents. Of all the parameters involved in determining relaxivity it remains the least well understood, particularly as it relates to the structure of the complex. One of the reasons for the poor understanding of electron-spin relaxation is that it is closely related to the ligand-field parameters of the Gd3+ ion that forms the basis of MRI contrast agents and these complexes generally exhibit a structural isomerism that inherently complicates the study of electron spin relaxation. We have recently shown that two DOTA-type ligands could be synthesised that, when coordinated to Gd3+, would adopt well defined coordination geometries and are not subject to the problems of intramolecular motion of other complexes. The EPR properties of these two chelates were studied and the results examined with theory to probe their electron-spin relaxation properties. PMID:18283704

Linearized pseudo-Einstein equations on the Heisenberg group

Science.gov (United States)

Barletta, Elisabetta; Dragomir, Sorin; Jacobowitz, Howard

2017-02-01

We study the pseudo-Einstein equation R11bar = 0 on the Heisenberg group H1 = C × R. We consider first order perturbations θɛ =θ0 + ɛ θ and linearize the pseudo-Einstein equation about θ0 (the canonical Tanaka-Webster flat contact form on H1 thought of as a strictly pseudoconvex CR manifold). If θ =e2uθ0 the linearized pseudo-Einstein equation is Δb u - 4 | Lu|2 = 0 where Δb is the sublaplacian of (H1 ,θ0) and L bar is the Lewy operator. We solve the linearized pseudo-Einstein equation on a bounded domain Ω ⊂H1 by applying subelliptic theory i.e. existence and regularity results for weak subelliptic harmonic maps. We determine a solution u to the linearized pseudo-Einstein equation, possessing Heisenberg spherical symmetry, and such that u(x) → - ∞ as | x | → + ∞.

Pseudo-Riemannian VSI spaces

International Nuclear Information System (INIS)

Hervik, Sigbjoern; Coley, Alan

2011-01-01

In this paper we consider pseudo-Riemannian spaces of arbitrary signature for which all of the polynomial curvature invariants vanish (VSI spaces). We discuss an algebraic classification of pseudo-Riemannian spaces in terms of the boost weight decomposition and define the S i - and N-properties, and show that if the curvature tensors of the space possess the N-property, then it is a VSI space. We then use this result to construct a set of metrics that are VSI. All of the VSI spaces constructed possess a geodesic, expansion-free, shear-free, and twist-free null congruence. We also discuss the related Walker metrics.

Pseudo-Riemannian VSI spaces

Energy Technology Data Exchange (ETDEWEB)

Hervik, Sigbjoern [Faculty of Science and Technology, University of Stavanger, N-4036 Stavanger (Norway); Coley, Alan, E-mail: sigbjorn.hervik@uis.no, E-mail: aac@mathstat.dal.ca [Department of Mathematics and Statistics, Dalhousie University, Halifax, Nova Scotia B3H 3J5 (Canada)

2011-01-07

In this paper we consider pseudo-Riemannian spaces of arbitrary signature for which all of the polynomial curvature invariants vanish (VSI spaces). We discuss an algebraic classification of pseudo-Riemannian spaces in terms of the boost weight decomposition and define the S{sub i}- and N-properties, and show that if the curvature tensors of the space possess the N-property, then it is a VSI space. We then use this result to construct a set of metrics that are VSI. All of the VSI spaces constructed possess a geodesic, expansion-free, shear-free, and twist-free null congruence. We also discuss the related Walker metrics.

Pseudo-differential operators on manifolds with singularities

CERN Document Server

Schulze, B-W

1991-01-01

The analysis of differential equations in domains and on manifolds with singularities belongs to the main streams of recent developments in applied and pure mathematics. The applications and concrete models from engineering and physics are often classical but the modern structure calculus was only possible since the achievements of pseudo-differential operators. This led to deep connections with index theory, topology and mathematical physics. The present book is devoted to elliptic partial differential equations in the framework of pseudo-differential operators. The first chapter contains the Mellin pseudo-differential calculus on R+ and the functional analysis of weighted Sobolev spaces with discrete and continuous asymptotics. Chapter 2 is devoted to the analogous theory on manifolds with conical singularities, Chapter 3 to manifolds with edges. Employed are pseudo-differential operators along edges with cone-operator-valued symbols.

The Fermi pseudo-potential in one dimension

International Nuclear Information System (INIS)

Coutinho, F A B; Nogami, Y; Tomio, Lauro; Toyama, F M

2004-01-01

Wu and Yu recently examined point interactions in one dimension in the form of the Fermi pseudo-potential. On the other hand there are point interactions in the form of self-adjoint extensions (SAEs) of the kinetic energy operator. We examine the relationship between the point interactions in these two forms in the one-channel and two-channel cases. In the one-channel case the pseudo-potential leads to the standard three-parameter family of SAEs. In the two-channel case the pseudo-potential furnishes a ten-parameter family of SAEs

Determination of the structural phase and octahedral rotation angle in halide perovskites

Science.gov (United States)

dos Reis, Roberto; Yang, Hao; Ophus, Colin; Ercius, Peter; Bizarri, Gregory; Perrodin, Didier; Shalapska, Tetiana; Bourret, Edith; Ciston, Jim; Dahmen, Ulrich

2018-02-01

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurement of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). The approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.

Vibrational spectra of four-coordinated random networks with periodic boundary conditions

International Nuclear Information System (INIS)

Guttman, L.

1976-01-01

Examples of perfectly four-coordinated networks satisfying periodic boundary conditions are constructed by a pseudo-random process, starting from a crystalline region. The unphysical features (high density, large deviations from the tetrahedral bond-angle) are removed by systematic modification of the bonding scheme. The vibrational spectra are calculated, using a valence-force potential, and the neutron scattering is computed by a phonon-expansion approximation

Pseudo-capacitor device for aqueous electrolytes

Science.gov (United States)

Prakash, Jai; Thackeray, Michael M.; Dees, Dennis W.; Vissers, Donald R.; Myles, Kevin M.

1998-01-01

A pseudo-capacitor having a high energy storage capacity develops a double layer capacitance as well as a Faradaic or battery-like redox reaction, also referred to as pseudo-capacitance. The Faradaic reaction gives rise to a capacitance much greater than that of the typical ruthenate oxide ultracapacitor which develops only charge separation-based double layer capacitance. The capacitor employs a lead and/or bismuth/ruthenate and/or iridium system having the formula A.sub.2 ›B.sub.2-x Pb.sub.x !O.sub.7-y, where A=Pb, Bi, and B=Ru, Ir, and Ocapacitor. The amount of expensive ruthenate and iridium can be substantially reduced in the pseudo-capacitor by increasing the lead content while improving energy storage capacity.

Large-scale and green synthesis of octahedral flower-like cupric oxide nanocrystals with enhanced photochemical properties

International Nuclear Information System (INIS)

Li, Shi-Kuo; Pan, Yu-Yi; Wu, Mi; Huang, Fang-Zhi; Li, Chuan-Hao; Shen, Yu-Hua

2014-01-01

Graphical abstract: - Highlights: • A green method is reported for large-scale synthesis of CuO nanocrystals via a coordination-deposition technique. • Flower-like nanostructure can be rationally tailored by adjusting reaction parameters. • Flower-like nanostructure can be obtained in a wide reaction solution volume range. • Uniform flower-like nanocrystal film assembled by oil–water interfacial self-assembly method exhibits excellent PEC performance. - Abstract: In this work, a large-scale and green method is reported for the facile synthesis of octahedral flower-like CuO nanocrystals via a coordination-deposition route by using Fehling regents. Not any harmful organic chemicals were used during the reaction period. The obtained hierarchical nanostructure can be rationally tailored by varying the concentration of tartrate ions and reaction time. The typical flower-like CuO nanocrystals in the range of 200–250 nm are consisted of numerous small crystalline whiskers, which present a porous surface with a specific surface area of 32.12 m 2 /g and a narrow band gap of 1.5 eV. Importantly, the flower-like CuO nanocrystals show an enhanced photocatalytic activity toward decomposing Rhodamine B (RhB) molecules. The degradation rate is about 87.9% in 40 min under visible light irradiation, which is about 2.5 times for the commercial CuO powers (35.2%). Moreover, the uniform flower-like monolayered CuO film exhibits an excellent photoelectrochemical (PEC) performance with a maximum photocurrent density of 58.8 μA/cm 2 , which is nearly five times higher than the commercial CuO film. This novel synthesis approach provides a large-scale and green protocol for synthesizing hierarchical metal oxide nanocrystals that are useful for photocatalysis, PEC water splitting and photovoltaic device

Large-scale and green synthesis of octahedral flower-like cupric oxide nanocrystals with enhanced photochemical properties

Energy Technology Data Exchange (ETDEWEB)

Li, Shi-Kuo; Pan, Yu-Yi; Wu, Mi; Huang, Fang-Zhi; Li, Chuan-Hao, E-mail: lichuanhao1983@163.com; Shen, Yu-Hua, E-mail: s_yuhua@163.com

2014-10-01

Graphical abstract: - Highlights: • A green method is reported for large-scale synthesis of CuO nanocrystals via a coordination-deposition technique. • Flower-like nanostructure can be rationally tailored by adjusting reaction parameters. • Flower-like nanostructure can be obtained in a wide reaction solution volume range. • Uniform flower-like nanocrystal film assembled by oil–water interfacial self-assembly method exhibits excellent PEC performance. - Abstract: In this work, a large-scale and green method is reported for the facile synthesis of octahedral flower-like CuO nanocrystals via a coordination-deposition route by using Fehling regents. Not any harmful organic chemicals were used during the reaction period. The obtained hierarchical nanostructure can be rationally tailored by varying the concentration of tartrate ions and reaction time. The typical flower-like CuO nanocrystals in the range of 200–250 nm are consisted of numerous small crystalline whiskers, which present a porous surface with a specific surface area of 32.12 m{sup 2}/g and a narrow band gap of 1.5 eV. Importantly, the flower-like CuO nanocrystals show an enhanced photocatalytic activity toward decomposing Rhodamine B (RhB) molecules. The degradation rate is about 87.9% in 40 min under visible light irradiation, which is about 2.5 times for the commercial CuO powers (35.2%). Moreover, the uniform flower-like monolayered CuO film exhibits an excellent photoelectrochemical (PEC) performance with a maximum photocurrent density of 58.8 μA/cm{sup 2}, which is nearly five times higher than the commercial CuO film. This novel synthesis approach provides a large-scale and green protocol for synthesizing hierarchical metal oxide nanocrystals that are useful for photocatalysis, PEC water splitting and photovoltaic device.

The Generation of Three-Dimensional Body-Fitted Coordinate Systems for Viscous Flow Problems.

Science.gov (United States)

1982-07-01

Geometries," NASA TM X-3206, 1975. iq p] Papers Written Under The Contract 1. "Basic Differential Models For Coordinate Generation ", Z . U. A. Warsi...8217 Ii (C) (4’) p Figure 1. Coordinate Surfaces fr. I • BASIC DIFFERENTIAL MODELS FOR COORDINATE GENERATION Z . U. A. WARSI* Department of Aerospace

trans-Bis(5,5-diphenylhydantoinato-κN3bis(propane-1,2-diamine-κ2N,N′nickel(II

Directory of Open Access Journals (Sweden)

Xiaojiao Li

2008-12-01

Full Text Available The asymmetric unit of the title complex, [Ni(pht2(pn2] (pht is 5,5-diphenylhydantoinate and pn is propane-1,2-diamine or [Ni(C15H11N2O22(C3H10N22], contains one-half [Ni(pht2(pn2] molecule. The NiII atom is situated on a crystallographic center of inversion and shows a distorted octahedral coordination geometry. A three-dimensional network structure is assembled by inter- and intramolecular N—H...O=C interactions.

Bis(dicyanamido-κN[tris(3-aminopropylamine-κ4N]nickel(II

Directory of Open Access Journals (Sweden)

Jun Luo

2013-07-01

Full Text Available In the title complex, [Ni(C2N32(C9H24N4], the NiII atom is coordinated in a distorted octahedral geometry by one tris(3-aminopropylamine (trisapa ligand and two dicyanamide (dca ligands [one of them disordered in a 0.681 (19:0319 (19 ratio]. Intermolecular N—H...N hydrogen bonds involving the N atoms of the dca anions and the trisapa amine H atoms result in the formation of a three-dimensional network.

Synthesis, structure, and physical properties of new rare earth ferrocenoylacetonates.

Science.gov (United States)

Koroteev, Pavel S; Dobrokhotova, Zhanna V; Ilyukhin, Andrey B; Efimov, Nikolay N; Rouzières, Mathieu; Kiskin, Mikhail A; Clérac, Rodolphe; Novotortsev, Vladimir M

2016-04-21

New ferrocenoylacetonate complexes of several rare earth elements, [Ln(fca)3(bpy)]·MeC6H5 (Ln = Pr (), Eu (), Gd (), Tb (), Dy (), Ho (), Y (); bpy - 2,2'-bipyridine; Hfca - FcCOCH2COMe) as well as scandium ferrocenoylacetonate [Sc(fca)3]·0.5MeC6H5 (), were synthesized and characterized by single crystal X-ray diffraction analysis. In the crystal lattice of the isostructural complexes , two [Ln(fca)3(bpy)] molecules form a pair due to stacking interactions between the bpy ligands. The Ln(3+) ions are coordinated in a square antiprism geometry with a coordination number of 8. The Sc(3+) ions in complex are coordinated in an octahedral geometry. Thermolysis of complexes was studied under air and argon atmospheres; in the first case, it affords perovskites LnFeO3 as one of the products. Complexes display single-molecule magnet properties, and the effective relaxation barrier for the Dy complex , was found to be Δeff/kB = 241 K, which is one of the highest values obtained for a mononuclear β-diketonate lanthanide complex.

Interplay of oxygen octahedral rotations and electronic instabilities in strontium ruthenate Ruddlesden-Poppers from first principles

Science.gov (United States)

Voss, Johannes; Fennie, Craig J.

2011-03-01

The Ruddlesden-Popper ruthenates Sr n+1 Ru n O3 n + 1 display a broad range of electronic phases including p -wave superconductivity, electronic nematicity, and ferromagnetism. Elucidating the role of the number of perovskite blocks, n , in the realization of these differently ordered electronic states remains a challenge. Additionally dramatic experimental advances now enable the atomic scale growth of these complex oxide thin films on a variety of substrates coherently, allowing for the application of tunable epitaxial strain and subsequently the ability to control structural distortions such as oxygen octahedral rotations. Here we investigate from first principles the effect of oxygen octahedral rotations on the electronic structure of Sr 2 Ru O4 and Sr 3 Ru 2 O7 . We discuss possible implications for the physics of the bulk systems and point towards new effects in thin films.

Pseudo-supersymmetry and the domain-wall/cosmology correspondence

International Nuclear Information System (INIS)

Skenderis, Kostas; Townsend, Paul K

2007-01-01

The correspondence between domain-wall and cosmological solutions of gravity coupled to scalar fields is explained. Any domain-wall solutions that admit a Killing spinor are shown to correspond to a cosmology that admits a pseudo-Killing spinor; whereas the Killing spinor obeys a Dirac-type equation with Hermitian 'mass'-matrix, the corresponding pseudo-Killing spinor obeys a Dirac-type equation with a anti-Hermitian 'mass'-matrix. We comment on some implications of (pseudo)supersymmetry

Geometry optimization of molecules within an LCGTO local-density functional approach

International Nuclear Information System (INIS)

Mintmire, J.W.

1990-01-01

We describe our implementation of geometry optimization techniques within the linear combination of Gaussian-type orbitals (LCGTO) approach to local-density functional theory. The algorithm for geometry optimization is based on the evaluation of the gradient of the total energy with respect to internal coordinates within the local-density functional scheme. We present optimization results for a range of small molecules which serve as test cases for our approach

Allelopathic potential of Robinia pseudo-acacia L.

Science.gov (United States)

Nasir, Habib; Iqbal, Zahida; Hiradate, Syuntaro; Fujii, Yoshiharu

2005-09-01

Robinia pseudo-acacia L. (black locust) is a nonindigenous species currently invading the central part of Japanese grasslands. Several allelochemicals were identified and characterized from the leaf tissue. The growth of both radicle and hypocotyl in the tested species (barnyard grass, white clover, lettuce, and Chinese cabbage) was reduced when grown in soil mixed with the leaves of R. pseudo-acacia at various concentrations. Aqueous leaf extracts, when bioassayed, exhibited a significant suppression of radicle growth. Chromatographic separation of an ethanolic extract of R. pseudo-acacia leaves resulted in isolation of three compounds, identified as robinetin (1), myricetin (2), and quercetin (3) by nuclear magnetic resonance and mass spectroscopy. All inhibited root and shoot growth of lettuce. Robinetin, found in a large amount, caused 50% suppression of the root and shoot growth of lettuce at 100 ppm. The presence of these bioactive substances in leaf tissue suggests a potential role for flavonoids in R. pseudo-acacia invasion in introduced habitats.

Phase relations in the pseudo ternary system In2O3-TiO2-BO (B: Zn, Co and Ni) at 1200 °C in air

Science.gov (United States)

Brown, Francisco; Jacobo-Herrera, Ivan Edmundo; Alvarez-Montaño, Victor Emmanuel; Kimizuka, Noboru; Hirano, Tomonosuke; Sekine, Ryotaro; Denholme, Saleem J.; Miyakawa, Nobuaki; Kudo, Akihiko; Iwase, Akihide; Michiue, Yuichi

2018-02-01

Phase relations in the pseudo ternary systems In2O3-TiO2-ZnO, In2O3-TiO2-CoO and In2O3-TiO2-NiO at 1200 °C in air were determined by means of a classic quenching method. In6Ti6BO22 (B: Zn, Co and Ni) which has the monoclinic In(Fe1/4Ti3/4)O27/8-type of structure with a 4-dimensional super space group exists in a stable form. There exist homologous phases In1+x(Ti1/2Zn1/2)1-xO3(ZnO)m (m: natural number, 0ternary system In2O3-TiO2-ZnO. All the ions are on the trigonal lattice points, the In(III) is in the octahedral coordination with the oxygen and the {Inx(Ti1/2Zn1/2)1-xZnm} is in the trigonalbipyramidal coordination with oxygen in the crystal structures of each homologous compound. They have R 3 bar m (No. 166) for m = odd or P63/mmc (No. 194) for m = even in space group. Lattice constants for each of the homologous compounds as a hexagonal setting and In6Ti6BO22 as the monoclinic system were determined by means of the powder X-ray diffraction method at room temperature. The temperature dependence of resistivity for In1+x(Ti1/2Zn1/2)1-x(ZnO)4 (0.15 ≤ x ≤ 1) showed semiconducting-like behavior for all samples examined at T(K) = 2-300. The resistivity increased systematically with decreasing x (0.7 ≤ x ≤ 1), and it was found that samples where x ≤ 0.7 became insulators. The optical band gap Eg (eV) of In1+x(Ti1/2Zn1/2)1-x(ZnO)4 has been estimated from the diffuse reflection spectra for the whole range of x (0.15 ≤ x ≤ 1). A minimum value of 2.0717 eV for x = 1 and a maximum one of 3.066 eV for x = 0.15 were observed. Dependence of the crystal structures of the InAO3(BO), In(Ti1/2B1/2)O3(B‧O) and stability of In6Ti6BO22 upon the constituent cations in the pseudo quaternary system In2O3-TiO2-A2O3-BO (A: Fe, Ga and Cr; B, B‧: Mg, Zn, Co, Ni, Ca and Sr) were discussed in terms of their ionic radii and site preference effects.

Crystal structure of poly[[hexaqua-1κ4O,2κ2O-bis(μ3-pyridine-2,4-dicarboxylato-1κO2:2κ2N,O2′;1′κO4cobalt(IIstrontium(II] dihydrate

Directory of Open Access Journals (Sweden)

Zhaojun Yu

2015-09-01

Full Text Available In the title polymeric complex, {[CoSr(C7H3NO42(H2O6]·2H2O}n, the CoII ion, which is situated on a crystallographic centre of inversion, is six-coordinated by two O atoms and two N atoms from two pyridine-2,4-dicarboxylate (pydc2− ligands and two terminal water molecules in a slightly distorted octahedral geometry, to form a trans-[Co(pydc2(H2O2]2− unit. The SrII ion, situated on a C2 axis, is coordinated by four O atoms from four pydc2− ligands and four water molecules. The coordination geometry of the SrII atom can be best described as a distorted dodecahedron. Each SrII ion bridges four [Co(pydc2(H2O2]2− units by four COO− groups of four pydc2− ligands to form a three-dimensional network structure. Two additional solvent water molecules are observed in the crystal structure and are connected to the three-dimensional coordination polymer by O—H...O hydrogen bonds. Further intra- and intermolecular O—H...O hydrogen bonds consolidate the overall structure.

Primary palpebral and orbital ossification in pseudo-pseudohypoparathyroidism

DEFF Research Database (Denmark)

Klauber, S.; Heegaard, S.; Prause, J.U.

2002-01-01

ophthalmology, Albright's heriditary osteodystrophy, ossification, pseudo-pseudohypoparathyroidism, pseodohypoparathyroidism, hypothyroidism, GNAS1 gene, history, eyelid, orbit......ophthalmology, Albright's heriditary osteodystrophy, ossification, pseudo-pseudohypoparathyroidism, pseodohypoparathyroidism, hypothyroidism, GNAS1 gene, history, eyelid, orbit...

Pseudo LRM waveforms from CryoSat SARin acquisition

Science.gov (United States)

Scagliola, Michele; Fornari, Marco; Bouffard, Jerome; Parrinello, Tommaso; Féménias, Pierre

2016-04-01

CryoSat was launched on the 8th April 2010 and is the first European ice mission dedicated to the monitoring of precise changes in the thickness of polar ice sheets and floating sea ice. The main payload of CryoSat is a Ku-band pulsewidth limited radar altimeter, called SIRAL (Synthetic interferometric radar altimeter). When commanded in SARIn (synthetic aperture radar interferometry) mode, through coherent along-track processing of the returns received from two antennas, the interferometric phase related to the first arrival of the echo is used to retrieve the angle of arrival of the scattering in the across-track direction. When SIRAL operates in SAR or SARin mode, the obtained waveforms have an along-track resolution and a speckle reduction which is increased with respect to the pulse-limited waveforms. Anyway, in order to analyze the continuity of the geophysical retrieved parameters among different acquisition modes, techniques to transform SARin mode data to pseudo-LRM mode data are welcome. The transformation process is known as SAR reduction and it is worth recalling here that only approximate pseudo-LRM waveforms can be obtained in case of closed burst acquisitions, as SIRAL operates. A SAR reduction processing scheme has been developed to obtain pseudo-LRM waveforms from CryoSat SARin acquisition. As a trade-off between the along-track length on Earth surface contributing to one SARin pseudo-LRM waveform and the noisiness of the waveform itself, it has been chosen a SAR reduction approach based on the averaging of all the SARin echoes received each 20Hz, resulting in one pseudo-LRM waveform for each SARin burst given the SARin burst repetition period. SARin pseudo-LRM waveforms have been produced for CryoSat acquisition both on ice and sea surfaces, aiming at verifying the continuity of the retracked surface height over the ellipsoid between genuine LRM products and pseudo-LRM products. Moreover, the retracked height from the SARin pseudo-LRM has been

Spinning geometry = Twisted geometry

International Nuclear Information System (INIS)

Freidel, Laurent; Ziprick, Jonathan

2014-01-01

It is well known that the SU(2)-gauge invariant phase space of loop gravity can be represented in terms of twisted geometries. These are piecewise-linear-flat geometries obtained by gluing together polyhedra, but the resulting geometries are not continuous across the faces. Here we show that this phase space can also be represented by continuous, piecewise-flat three-geometries called spinning geometries. These are composed of metric-flat three-cells glued together consistently. The geometry of each cell and the manner in which they are glued is compatible with the choice of fluxes and holonomies. We first remark that the fluxes provide each edge with an angular momentum. By studying the piecewise-flat geometries which minimize edge lengths, we show that these angular momenta can be literally interpreted as the spin of the edges: the geometries of all edges are necessarily helices. We also show that the compatibility of the gluing maps with the holonomy data results in the same conclusion. This shows that a spinning geometry represents a way to glue together the three-cells of a twisted geometry to form a continuous geometry which represents a point in the loop gravity phase space. (paper)

Poly[diaqua(μ-4,4′-bipyridine-κ2N:N′[μ-2,2′-(p-phenylenedioxydiacetato-κ2O:O′]cadmium

Directory of Open Access Journals (Sweden)

Guang-Yin Wang

2011-09-01

Full Text Available In the title compound, [Cd(C10H8O6(C10H8N2(H2O2]n, the CdII ion has inversion symmetry and is coordinated by O atoms from two water molecules and two bridging 2,2′-(μ-p-phenylenedioxydiacetate ligands and two N atoms from two 4,4′-bipyridine ligands, giving a slightly distorted octahedral geometry. The diacetate and 4,4′-bipyridine ligands also lie across inversion centers. The bridging ligands form layers parallel to (11overline{1}, with adjacent layers interconnected via O—H...O hydrogen bonds between the coordinated water molecules and the carboxylate O atoms, giving a three-dimensional supramolecular architecture.

cis-Bis(2,2′-bipyridine-κ2N,N′bis(dimethyl sulfoxide-κOzinc bis(tetraphenylborate dimethyl sulfoxide monosolvate

Directory of Open Access Journals (Sweden)

Stefania Tomyn

2011-12-01

Full Text Available In the mononuclear title complex, [Zn(C10H8N22(C2H6OS2](C24H20B2·C2H6OS, the ZnII ion is coordinated by four N atoms of two bidentate 2,2′-bipyridine molecules and by the O atoms of two cis-disposed dimethyl sulfoxide molecules in a distorted octahedral geometry. The S atom and the methyl groups of one of the coordinated dimethyl sulfoxide molecules are disordered in a 0.509 (2:0.491 (2 ratio. The crystal packing is stabilized by C—H...O hydrogen bonds between the dimethyl sulfoxide solvent molecules and tetraphenylborate anions.

Uranyl(VI)-acetylacetonate coordination compounds with various N-heterocyclic ligands

International Nuclear Information System (INIS)

Kawasaki, Takeshi; Nishimura, Tatsuru; Kitazawa, Takafumi

2010-01-01

Seven uranyl(VI) complexes, [UO 2 (acac) 2 (L)] [L=4-methylpyridine (1), 4-ethylpyridine (2), 2,4-dimethylpyridine (3), (-)-nicotine (4), and imidazole (5)], [{UO 2 (acac) 2 } 2 -(4,4'-bipyridine)] (6), and [(2,2'-bipyridine) 2 H][UO 2 (acac)(NO 3 ) 2 ] (7) have been synthesized and characterized crystallographically. The coordination geometry of U has a UNO 6 pentagonal-bipyramidal coordination in 1-6, and a UO 8 hexagonal-bipyramidal coordination in 7. (author)

Balancing the Power-to-Load Ratio for a Novel Variable Geometry Wave Energy Converter with Nonideal Power Take-Off in Regular Waves: Preprint

Energy Technology Data Exchange (ETDEWEB)

Tom, Nathan M [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Yu, Yi-Hsiang [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Wright, Alan D [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

2017-09-28

This work attempts to balance power absorption against structural loading for a novel variable geometry wave energy converter. The variable geometry consists of four identical flaps that will be opened in ascending order starting with the flap closest to the seafloor and moving to the free surface. The influence of a pitch motion constraint on power absorption when utilizing a nonideal power take-off (PTO) is examined and found to reduce the losses associated with bidirectional energy flow. The power-to-load ratio is evaluated using pseudo-spectral control to determine the optimum PTO torque based on a multiterm objective function. The pseudo-spectral optimal control problem is extended to include load metrics in the objective function, which may now consist of competing terms. Separate penalty weights are attached to the surge-foundation force and PTO control torque to tune the optimizer performance to emphasize either power absorption or load shedding. PTO efficiency is not included in the objective function, but the penalty weights are utilized to limit the force and torque amplitudes, thereby reducing losses associated with bidirectional energy flow. Results from pseudo-spectral control demonstrate that shedding a portion of the available wave energy can provide greater reductions in structural loads and reactive power.

MEMS-LSI Integrated Microchip using Pseudo-SoC Technology

Science.gov (United States)

Funaki, Hideyuki; Itaya, Kazuhiko; Yamada, Hiroshi; Onozuka, Yutaka; Iida, Atsuko

The authors have developed pseudo-SoC technology to realize MEMS-LSI integrated micro-chip. The pseudo-SoC technology consists of three technologies which are wafer reconfiguration technology, inter-chip redistribution layer technology, and pseudo-SoC thinning technology. In the wafer reconfiguration technology, the filling of resin and surface step between heterogeneous chips were improved through the optimization of vacuum printing process and resin material. These improvements reduced the warpage of reconfiguration wafer, leading to achievement of the reconfiguration wafer with 5 inch in diameter. In the inter-chip redistribution layer technology, the interface adherence between planar layer and inter-chip redistribution layer was improved, leading to the inter-chip redistribution layer with 1μm/1μm in line/space on reconfiguration wafer. In the pseudo-SoC thinning technology, thin pseudo-SoC device with 100μm in thickness was achieved through developing mechanical backside grinding process technology. Furthermore, ultra-thin pseudo-SoC which integrated electrostatic MEMS light valve and PWM driver IC was prototyped through developing the ultra-thin MEMS encapsulation technology.

Pseudo-classical theory of Majorana-Weyl particle

International Nuclear Information System (INIS)

Grigoryan, G.V.; Grigoryan, R.P.; Tyutin, I.V.

1996-01-01

A pseudo-classical theory of Weyl particle in the space-time dimensions D = 2 n is constructed. The canonical quantization of that pseudo-classical theory is carried out and it results in the theory of the D = 2 n dimensional Weyl particle in the Foldy-Wouthuysen representation. 28 refs

Topology optimization of a pseudo 3D thermofluid heat sink model

DEFF Research Database (Denmark)

Haertel, Jan H. K.; Engelbrecht, Kurt; Lazarov, Boyan S.

2018-01-01

sink and a fixed heat production rate in the base plate. Optimized designs are presented and the resulting fin geometry is discussed from a thermal engineering point of view and compared to fin shapes resulting from a pressure drop minimization objective. Parametric studies are conducted to analyze......This paper investigates the application of density-based topology optimization to the design of air-cooled forced convection heat sinks. To reduce the computational burden that is associated with a full 3D optimization, a pseudo 3D optimization model comprising a 2D modeled conducting metal base...... layer and a thermally coupled 2D modeled thermofluid design layer is used. Symmetry conditions perpendicular to the flow direction are applied to generate periodic heat sink designs. The optimization objective is to minimize the heat sink heat transfer resistance for a fixed pressure drop over the heat...

Hydrazine-hydrothermal method to synthesize three-dimensional chalcogenide framework for photocatalytic hydrogen generation

International Nuclear Information System (INIS)

Liu Yi; Kanhere, Pushkar D.; Wong, Chui Ling; Tian Yuefeng; Feng Yuhua; Boey, Freddy; Wu, Tom; Chen Hongyu; White, Tim J.; Chen Zhong; Zhang Qichun

2010-01-01

A novel chalcogenide, [Mn 2 Sb 2 S 5 (N 2 H 4 ) 3 ] (1), has been synthesized by the hydrazine-hydrothermal method. X-ray crystallography study reveals that the new compound 1 crystallizes in space group P1-bar (no. 2) of the triclinic system. The structure features an open neutral three-dimensional framework, where two-dimensional mesh-like inorganic layers are bridged by intra- and inter-layer hydrazine ligands. Both two Mn1 and Mn2 sites adopt distorted octahedral coordination. While two Sb1 and Sb2 sites exhibit two different coordination geometries, the Sb1 site is coordinated with three S atoms to generate a SbS 3 trigonal-pyramidal geometry, and the Sb2 site adopts a SbS 4 trigonal bipyramidal coordination geometry. It has an optical band gap of about ∼2.09 eV, which was deduced from the diffuse reflectance spectrum, and displays photocatalytic behaviors under visible light irradiation. Magnetic susceptibility measurements show compound 1 obeys the Curie-Weiss law in the range of 50-300 K. -- Graphical abstract: A novel chalcogenide, [Mn 2 Sb 2 S 5 (N 2 H 4 ) 3 ] (1), synthesized by hydrazine-hydrothermal method, has a band gap of about ∼2.09 eV and displays photocatalytic behaviors under visible light irradiation. Display Omitted

The Schwarzschild metric: It's the coordinates, stupid!

Science.gov (United States)

Fromholz, Pierre; Poisson, Eric; Will, Clifford M.

2014-04-01

Every general relativity textbook emphasizes that coordinates have no physical meaning. Nevertheless, a coordinate choice must be made in order to carry out real calculations, and that choice can make the difference between a calculation that is simple and one that is a mess. We give a concrete illustration of the maxim that "coordinates matter" using the exact Schwarzschild solution for a vacuum, static spherical spacetime. We review the standard textbook derivation, Schwarzschild's original 1916 derivation, and a derivation using the Landau-Lifshitz formulation of the Einstein field equations. The last derivation is much more complicated, has one aspect for which we have been unable to find a solution, and gives an explicit illustration of the fact that the Schwarzschild geometry can be described in infinitely many coordinate systems.

Emergence of an enslaved phononic bandgap in a non-equilibrium pseudo-crystal

Science.gov (United States)

Bachelard, Nicolas; Ropp, Chad; Dubois, Marc; Zhao, Rongkuo; Wang, Yuan; Zhang, Xiang

2017-08-01

Material systems that reside far from thermodynamic equilibrium have the potential to exhibit dynamic properties and behaviours resembling those of living organisms. Here we realize a non-equilibrium material characterized by a bandgap whose edge is enslaved to the wavelength of an external coherent drive. The structure dynamically self-assembles into an unconventional pseudo-crystal geometry that equally distributes momentum across elements. The emergent bandgap is bestowed with lifelike properties, such as the ability to self-heal to perturbations and adapt to sudden changes in the drive. We derive an exact analytical solution for both the spatial organization and the bandgap features, revealing the mechanism for enslavement. This work presents a framework for conceiving lifelike non-equilibrium materials and emphasizes the potential for the dynamic imprinting of material properties through external degrees of freedom.

Emergence of an enslaved phononic bandgap in a non-equilibrium pseudo-crystal.

Science.gov (United States)

Bachelard, Nicolas; Ropp, Chad; Dubois, Marc; Zhao, Rongkuo; Wang, Yuan; Zhang, Xiang

2017-08-01

Material systems that reside far from thermodynamic equilibrium have the potential to exhibit dynamic properties and behaviours resembling those of living organisms. Here we realize a non-equilibrium material characterized by a bandgap whose edge is enslaved to the wavelength of an external coherent drive. The structure dynamically self-assembles into an unconventional pseudo-crystal geometry that equally distributes momentum across elements. The emergent bandgap is bestowed with lifelike properties, such as the ability to self-heal to perturbations and adapt to sudden changes in the drive. We derive an exact analytical solution for both the spatial organization and the bandgap features, revealing the mechanism for enslavement. This work presents a framework for conceiving lifelike non-equilibrium materials and emphasizes the potential for the dynamic imprinting of material properties through external degrees of freedom.

10.23  Mcps laser pseudo-code ranging system with 0.33  mm (1σ) pseudo-range measurement precision.

Science.gov (United States)

Yu, Xiaonan; Tong, Shoufeng; Zhang, Lei; Dong, Yan; Zhao, Xin; Qiao, Yue

2017-07-01

The inter-satellite laser link is the backbone of the next inter-satellite information network, and ranging and communication are the main functions of the inter-satellite laser link. This study focuses on the inter-satellite laser ranging based on the pseudo-code correlation technology. In this paper, several typical laser-ranging methods have been compared and we determined that the laser pseudo-code ranging architecture is more suitable for the inter-satellite laser communication link. The pseudo-code ranging system is easy to combine with a digital communication system, and we used it to calculate integer ambiguity by modulating the time information. The main challenge of the ranging system is range precision, which is the main focus of this paper. First, the framework of the pseudo-code ranging system is introduced; the ranging architecture of dual one-way ranging is used to eliminate the clock error between the two transceivers, and then the uncertainty of the phase detector is analyzed. In the analysis, the carrier to noise ratio and the ranging code rate are constrained by the laser communication link margin and the electronic hardware limitation. Therefore, the relationship between the sampling depth and the phase detector uncertainty is verified. A series of optical fiber channel laser pseudo-code ranging experiments demonstrated the effects of sampling depth on the ranging precision. By adjusting the depth of storage, such as the depth of 1.6 Mb, we obtained a pseudo-range measurement precision of 0.33 mm (1σ), which is equivalent to 0.0001 times code subdivision of 10.23 Mcps pseudo-code. This paper has achieved high precision in a pseudo-range measurements, which is the foundation of the inter-satellite laser link.

Geometry as an aspect of dynamics

International Nuclear Information System (INIS)

Videira, A.L.L.; Barros, A.L.R.; Fernandes, N.C.

1982-07-01

Contrary to the predominant way of doing physics, it is shown that the geometric structure of a general differentiable space-time manifold can be determined by means of the introduction in that manifold of a minimal set of fundamental dynamical quantities associated to a free particle endowed with the fundamental property of momentum. Thus, general relativistic physics implies a general pseudo-Riemannian geometry, whereas the physics of the special theory of relativity is tied up with Minkowski space-time, and Newtonian dynamics is bound to Newtonian space-time. While in the relativistic instance, the Riemannian character of the manifold is basically fixed by means only of the Hamiltonian state function of the free particle (its kynetic energy), in the latter case, it has to resort, perhaps not unexpectedly, to the two dynamical entities mass and energy, separately. (Author) [pt

Geometry as an aspect of dynamics

International Nuclear Information System (INIS)

Videira, A.L.L.; Barros, A.L.R.; Fernandes, N.C.

1983-12-01

Contrary to the predominant way of doing physics, it is shown that the geometric structure of a general differentiable space-time manifold can be determined by means of the introduction in that manifold of a minimal set of fundamental dynamical quantities associated to a particle endowed with the fundamental property of covariant momentum. Thus, general relativistic physics implies a general pseudo-Riemannian geometry, whereas the physics of the special theory of relativity is tied up with Minkowski space-time, and Newtonian dynamics is bound to Newtonian space-time. While in the relativistic instance, the Riemannian character of the manifold is basically fixed by means only of the Hamiltonian state function of the particle (its energy), in the latter case, one have to resort, perhaps not unexpectedly, to the two dynamical entities mass energy, separately. (Author) [pt

Experimental evidence of six-fold oxygen coordination for phosphorus and XANES calculations

Energy Technology Data Exchange (ETDEWEB)

Flank, A-M; Trcera, N; Itie, J-P; Lagarde, P [Synchrotron Soleil, L' Orme des Merisiers, BP 48, 91192 Gif sur Yvette (France); Brunet, F [Laboratoire de Geologie, CNRS-ENS-UMR8538, 24 rue Lhommond, 75005 Paris (France); Irifune, T [Geodynamics Research Center, Ehime University, Matsuyama 790-8577 (Japan)

2009-11-15

Phosphorus, a group V element, has always been found so far in minerals, biological systems and synthetic compounds with an oxygen coordination number of four (i.e, PO{sub 4} groups). We demonstrate here using phosphorus K-edge XANES spectroscopy that this element can also adopt a six-fold oxygen coordination (i.e, PO{sub 6} groups). This new coordination was achieved in AlPO{sub 4} doped SiO{sub 2} stishovite synthesized at 18 GPa and 1873 K and quenched down to ambient conditions. The well-crystallized P-bearing stishovite grains (up to 100{mu}m diameter) were embedded in the back-transformation products of high pressure form of AlPO{sub 4} matrix. They were identified by elemental mapping ({mu}-XRF). {mu}-XANES spectra collected at the Si and P K edges in the Si rich region with a very low concentration of P present striking resemblance, Si itself being characteristic of pure stishovite. We can therefore infer that phosphorus in the corresponding stishovite crystal is involved in an octahedral coordination made of six oxygen atoms. First principle XANES calculations using a plane-wave density functional formalism with core-hole effects treated in a supercell approach at the P K edge for a P atom substituting an Si one in the stishovite structure confirm this assertion. This result shows that in the lower-mantle where all silicon is six-fold coordinated, phosphorus has the crystal-chemical ability to remain incorporated into silicate structures.

Experimental evidence of six-fold oxygen coordination for phosphorus and XANES calculations

Science.gov (United States)

Flank, A.-M.; Trcera, N.; Brunet, F.; Itié, J.-P.; Irifune, T.; Lagarde, P.

2009-11-01

Phosphorus, a group V element, has always been found so far in minerals, biological systems and synthetic compounds with an oxygen coordination number of four (i.e, PO4 groups). We demonstrate here using phosphorus K-edge XANES spectroscopy that this element can also adopt a six-fold oxygen coordination (i.e, PO6 groups). This new coordination was achieved in AlPO4 doped SiO2 stishovite synthesized at 18 GPa and 1873 K and quenched down to ambient conditions. The well-crystallized P-bearing stishovite grains (up to 100μm diameter) were embedded in the back-transformation products of high pressure form of AlPO4 matrix. They were identified by elemental mapping (μ-XRF). μ-XANES spectra collected at the Si and P K edges in the Si rich region with a very low concentration of P present striking resemblance, Si itself being characteristic of pure stishovite. We can therefore infer that phosphorus in the corresponding stishovite crystal is involved in an octahedral coordination made of six oxygen atoms. First principle XANES calculations using a plane-wave density functional formalism with core-hole effects treated in a supercell approach at the P K edge for a P atom substituting an Si one in the stishovite structure confirm this assertion. This result shows that in the lower-mantle where all silicon is six-fold coordinated, phosphorus has the crystal-chemical ability to remain incorporated into silicate structures.

Experimental evidence of six-fold oxygen coordination for phosphorus and XANES calculations

International Nuclear Information System (INIS)

Flank, A-M; Trcera, N; Itie, J-P; Lagarde, P; Brunet, F; Irifune, T

2009-01-01

Phosphorus, a group V element, has always been found so far in minerals, biological systems and synthetic compounds with an oxygen coordination number of four (i.e, PO 4 groups). We demonstrate here using phosphorus K-edge XANES spectroscopy that this element can also adopt a six-fold oxygen coordination (i.e, PO 6 groups). This new coordination was achieved in AlPO 4 doped SiO 2 stishovite synthesized at 18 GPa and 1873 K and quenched down to ambient conditions. The well-crystallized P-bearing stishovite grains (up to 100μm diameter) were embedded in the back-transformation products of high pressure form of AlPO 4 matrix. They were identified by elemental mapping (μ-XRF). μ-XANES spectra collected at the Si and P K edges in the Si rich region with a very low concentration of P present striking resemblance, Si itself being characteristic of pure stishovite. We can therefore infer that phosphorus in the corresponding stishovite crystal is involved in an octahedral coordination made of six oxygen atoms. First principle XANES calculations using a plane-wave density functional formalism with core-hole effects treated in a supercell approach at the P K edge for a P atom substituting an Si one in the stishovite structure confirm this assertion. This result shows that in the lower-mantle where all silicon is six-fold coordinated, phosphorus has the crystal-chemical ability to remain incorporated into silicate structures.

Pseudo-arthrosis repair of a posterior cruciate ligament avulsion fracture

OpenAIRE

Hoogervorst, Paul; Gardeniers, J. W. M.; Moret-Wever, S.; van Kampen, A.

2010-01-01

A pseudo-arthrosis repair of a 4-year-old bony avulsion fracture of the PCL using a minimally invasive technique, screw fixation, and bone grafting is reported. The case presented seems to be rather unique due to the fragment size and the approach for pseudo-arthrosis repair. There was a good functional result following minimally invasive pseudo-arthrosis repair of a posterior cruciate ligament avulsion fracture. There are no previous reports of similar pseudo-arthrosis repairs, and other aut...

(3-Methylbenzonitrile-κNtetrakis(μ-N-phenylacetamidato-κ4N:O;κ4O:N-dirhodium(II(Rh—Rh

Directory of Open Access Journals (Sweden)

Jennie Tan

2013-12-01

Full Text Available In the title compound, [Rh2(C8H8NO4(C8H7N], the four acetamidate ligands bridging the dirhodium core are arranged in a 2,2-trans manner. One RhII atom is five-coordinate, in a distorted pyramidal geometry, while the other is six-coordinate, with a disorted octahedral geometry. For the six-coordinate RhII atom, the axial nitrile ligand shows a non-linear Rh–nitrile coordination with an Rh—N—C bond angle of 166.4 (4° and a nitrile N—C bond length of 1.138 (6 Å. Each unique RhII atom is coordinated by a trans pair of N atoms and a trans pair of O atoms from the four acetamide ligands. The Neq—Rh—Rh—Oeq torsion angles on the acetamide bridge varies between 12.55 (11 and 14.04 (8°. In the crystal, the 3-methylbenzonitrile ring shows a π–π interaction with an inversion-related equivalent [interplanar spacing = 3.360 (6 Å]. A phenyl ring on one of the acetamide ligands also has a face-to-face π–π interaction with an inversion-related equivalent [interplanar spacing = 3.416 (5 Å].

Luminescent Hydrogel Particles Prepared by Self-Assembly of β-Cyclodextrin Polymer and Octahedral Molybdenum Cluster Complexes

Czech Academy of Sciences Publication Activity Database

Kirakci, Kaplan; Šícha, Václav; Holub, Josef; Kubát, Pavel; Lang, Kamil

2014-01-01

Roč. 53, č. 24 (2014), s. 13012-13018 ISSN 0020-1669 R&D Projects: GA ČR GA13-05114S Institutional support: RVO:61388980 ; RVO:61388955 Keywords : Octahedral Molybdenum Cluster * Hydrogel * Luminescence Subject RIV: CA - Inorganic Chemistry Impact factor: 4.762, year: 2014

Pseudo-Newtonian planar circular restricted 3-body problem

International Nuclear Information System (INIS)

Dubeibe, F.L.; Lora-Clavijo, F.D.; González, Guillermo A.

2017-01-01

We study the dynamics of the planar circular restricted three-body problem in the context of a pseudo-Newtonian approximation. By using the Fodor–Hoenselaers–Perjés procedure, we perform an expansion in the mass potential of a static massive spherical source up to the first non-Newtonian term, giving place to a gravitational potential that includes first-order general relativistic effects. With this result, we model a system composed by two pseudo-Newtonian primaries describing circular orbits around their common center of mass, and a test particle orbiting the system in the equatorial plane. The dynamics of the new system of equations is studied in terms of the Poincaré section method and the Lyapunov exponents, where the introduction of a new parameter ϵ, allows us to observe the transition from the Newtonian to the pseudo-Newtonian regime. We show that when the Jacobian constant is fixed, a chaotic orbit in the Newtonian regime can be either chaotic or regular in the pseudo-Newtonian approach. As a general result, we find that most of the pseudo-Newtonian configurations are less stable than their Newtonian equivalent.

Pseudo-Newtonian planar circular restricted 3-body problem

Energy Technology Data Exchange (ETDEWEB)

Dubeibe, F.L., E-mail: fldubeibem@unal.edu.co [Facultad de Ciencias Humanas y de la Educación, Universidad de los Llanos, Villavicencio (Colombia); Grupo de Investigación en Relatividad y Gravitación, Escuela de Física, Universidad Industrial de Santander, A.A. 678, Bucaramanga (Colombia); Lora-Clavijo, F.D., E-mail: fadulora@uis.edu.co [Grupo de Investigación en Relatividad y Gravitación, Escuela de Física, Universidad Industrial de Santander, A.A. 678, Bucaramanga (Colombia); González, Guillermo A., E-mail: guillermo.gonzalez@saber.uis.edu.co [Grupo de Investigación en Relatividad y Gravitación, Escuela de Física, Universidad Industrial de Santander, A.A. 678, Bucaramanga (Colombia)

2017-02-12

We study the dynamics of the planar circular restricted three-body problem in the context of a pseudo-Newtonian approximation. By using the Fodor–Hoenselaers–Perjés procedure, we perform an expansion in the mass potential of a static massive spherical source up to the first non-Newtonian term, giving place to a gravitational potential that includes first-order general relativistic effects. With this result, we model a system composed by two pseudo-Newtonian primaries describing circular orbits around their common center of mass, and a test particle orbiting the system in the equatorial plane. The dynamics of the new system of equations is studied in terms of the Poincaré section method and the Lyapunov exponents, where the introduction of a new parameter ϵ, allows us to observe the transition from the Newtonian to the pseudo-Newtonian regime. We show that when the Jacobian constant is fixed, a chaotic orbit in the Newtonian regime can be either chaotic or regular in the pseudo-Newtonian approach. As a general result, we find that most of the pseudo-Newtonian configurations are less stable than their Newtonian equivalent.

(Carbonato-κO,O')bis-(1,10-phenan-throline-κN,N')cobalt(III) nitrate monohydrate.

Science.gov (United States)

Andaç, Omer; Yolcu, Zuhal; Büyükgüngör, Orhan

2009-12-12

The crystal structure of the title compound, [Co(CO(3))(C(12)H(8)N(2))(2)]NO(3)·H(2)O, consists of Co(III) complex cations, nitrate anions and uncoordinated water mol-ecules. The Co(III) cation is chelated by a carbonate anion and two phenanthroline ligands in a distorted octa-hedral coordination geometry. A three-dimensional supra-molecular structure is formed by O-H⋯O and C-H⋯O hydrogen bonding, C-H⋯π and aromatic π-π stacking [centroid-centroid distance = 3.995 (1)Å] inter-actions.

Bis(pyridine-2-carbaldehyde thiosemicarbazonezinc(II dinitrate dihydrate

Directory of Open Access Journals (Sweden)

Jian-Quan Wang

2010-10-01

Full Text Available The asymmetric unit of the title compound, [Zn(C7H8N4S2](NO32·2H2O, contains two Zn(pht2 cations (pht is pyridine-2-carbaldehyde thiosemicarbazone, four nitrate anions and four water molecules. In the cations, each ZnII ion adopts a distorted octahedral coordination geometry, being chelated by two tridentate pht ligands. In the crystal, the cations, anions and water molecules are connected via O—H...O and N—H...O hydrogen bonds into a three-dimensional network.

Bis[3,5-difluoro-2-(4-methylpyridin-2-ylphenyl-κ2C1,N](picolinato-κ2N,Oiridium(III chloroform monosolvate

Directory of Open Access Journals (Sweden)

Young-Inn Kim

2011-09-01

Full Text Available In the title complex, [Ir(C12H8F2N2(C6H4NO2]·CHCl3, two similar molecules of each component comprise the asymmetric unit. The independent complex molecules are linked by intermolecular π–π interactions [centroid–centroid distance = 3.830 (4 Å]. The IrIII ion adopts a distorted octahedral geometry, being coordinated by three N atoms, two C atoms, and one O atom of three bidentate ligands, with the N atoms arranged meridionally.

Bis[2-(1,3-benzothiazol-2-ylphenyl-κ2C1,N][1,3-bis(4-bromophenylpropane-1,3-dionato-κ2O,O′]iridium(III

Directory of Open Access Journals (Sweden)

Sung Kwon Kang

2013-08-01

Full Text Available The title complex, [Ir(C15H9Br2O2(C13H8NS2], lies about a crystallographic twofold rotation axis passing through the IrIII atom and the central C atom of the bis(bromophenylpropane-1,3-dionate ligand. The IrIII atom adopts a distorted octahedral geometry coordinated by two N atoms in the axial positions, and two C and two O atoms in the equatorial plane. The dihedral angle between the two thiazole ring systems in the complex is 77.45 (10°.

Hexakis(dimethyl sulfoxide-κOchromium(III trichloride

Directory of Open Access Journals (Sweden)

Turganbay S. Iskenderov

2008-07-01

Full Text Available In the title compound, [Cr(C2H6OS6]Cl3, each CrIII ion is located on a three-fold inversion axis and is coordinated by six dimethylsulfoxide ligands [Cr—O = 1.970 (2–1.972 (2 Å; O—Cr—O = 88.19 (9 and 91.81 (9°] in a slightly distorted octahedral geometry. The Cl− anions take part in the formation of weak C—H...Cl hydrogen bonds, which contribute to the crystal packing stabilization.

Synthesis and characterization of an iron complex bearing a cyclic tetra-N-heterocyclic carbene ligand: An artifical heme analogue?

KAUST Repository

Anneser, Markus R.

2015-04-20

An iron(II) complex with a cyclic tetradentate ligand containing four N-heterocyclic carbenes was synthesized and characterized by means of NMR and IR spectroscopies, as well as by single-crystal X-ray structure analysis. The iron center exhibits an octahedral coordination geometry with two acetonitrile ligands in axial positions, showing structural analogies with porphyrine-ligated iron complexes. The acetonitrile ligands can readily be substituted by other ligands, for instance, dimethyl sulfoxide, carbon monoxide, and nitric oxide. Cyclic voltammetry was used to examine the electronic properties of the synthesized compounds. © 2015 American Chemical Society.

Redetermination of tetrakis(N,N-diethyldithiocarbamatotin(IV

Directory of Open Access Journals (Sweden)

Coco K. Y. A. Okio

2009-06-01

Full Text Available The crystal structure of the title compound, [Sn(C5H10NS24], was originally determined by Harreld & Schlemper [Acta Cryst. (1971, B27, 1964–1969] using intensity data estimated from Weissenberg films. In comparison with the previous refinement, the current redetermination reveals anisotropic displacement parameters for all non-H atoms, localization of the H atoms, and higher precision of lattice parameters and interatomic distances. The complex features a distorted S6 octahedral coordination geometry for tin and a cis disposition of the monodentate dithiocarbamate ligands.

Pseudo-Glassification Material for G-Demption

Energy Technology Data Exchange (ETDEWEB)

Casella, Andrew M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Buck, Edgar C. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Gates, Robert O. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Riley, Brian J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2014-09-01

G-Demption, LLC has requested that PPNL provide design input for a “pseudo-glassification” process associated with their proposed technology for generating gamma irradiation stations from used nuclear fuel. The irradiation design currently consists of an aluminum enclosure designed to allow for proper encapsulation of and heat flow from a used fuel rod while minimally impacting the streaming of gamma rays from the fuel. In order to make their design more robust, G-Demption is investigating the benefits of backfilling this aluminum enclosure with a setting material once the used fuel rod is properly placed. This process has been initially referred to as “pseudo-glassification”, and strives not to impact heat transport or gamma streaming from the used fuel rod while providing increased fuel rod protection and fission gas retention. PNNL has compiled an internal material evaluation and discussion for the “pseudo-glassification” process in this report.

Pseudo-entanglement evaluated in noninertial frames

International Nuclear Information System (INIS)

Mehri-Dehnavi, Hossein; Mirza, Behrouz; Mohammadzadeh, Hosein; Rahimi, Robabeh

2011-01-01

Research highlights: → We study pseudo-entanglement in noninertial frames. → We examine different measures of entanglement and nonclassical correlation for the state. → We find the threshold for entanglement is changed in noninertial frames. → We also describe the behavior of local unitary classes of states in noninertial frames. - Abstract: We study quantum discord, in addition to entanglement, of bipartite pseudo-entanglement in noninertial frames. It is shown that the entanglement degrades from its maximum value in a stationary frame to a minimum value in an infinite accelerating frame. There is a critical region found in which, for particular cases, entanglement of states vanishes for certain accelerations. The quantum discord of pseudo-entanglement decreases by increasing the acceleration. Also, for a physically inaccessible region, entanglement and nonclassical correlation are evaluated and shown to match the corresponding values of the physically accessible region for an infinite acceleration.

The electronic properties of mixed metal oxides

International Nuclear Information System (INIS)

Cussen, E.J.

1999-01-01

The properties of Fe and Mn in a variety of perovskite-related crystal structures have been studied by X-ray and neutron diffraction, magnetometry, high resolution electron microscopy and Moessbauer spectroscopy. The structure of Sr 2 FeTaO 6 is of the GdFeO 3 type with a disordered arrangement of Fe and Ta over the octahedrally coordinated sites in contrast to the partial ordering, 0.795(6)Fe/0.205(6)Sb, observed in Sr 2 FeSbO 6 . Sr 2 FeTaO 6 is a spin glass below 23 K whereas Sr 2 FeSbO 6 forms a type I antiferromagnetically ordered phase below T N = 37(2) K with an ordered moment of 3.06(9) μ B Fe -1 at 1.5 K on the Fe-rich site. Susceptibility measurements in the magnetically dilute series Sr 2 Fe 1-x Ga x TaO 6 indicate that magnetic ordering in these Fe 3+ perovskites is partially controlled by next-nearest-neighbour superexchange. A new 15R perovskite structure containing face-sharing dimers of octahedra linked to one another by vertices or bridging octahedra has been - found for the composition SrMn 0.915(5) Fe 0.085(5) O 2.979(3) . The Mn 4+ cations align antiferromagnetically below T N = 220(5) K showing an ordered moment of 2.25(3) μ B at 3 K. The Fe cations remain disordered to 3 K. This composition forms a 6-layered hexagonal perovskite in the temperature range 1200 6 Mn 4 MO 15 (M = Cu, Zn) form pseudo 1-dimensional phases related to Ba 6 Ni 5 O 15 . The trigonal prismatic sites in this structure are preferentially occupied by Zn/Cu; the latter is displaced from the centre of the trigonal prism to give pseudo square-planar coordination. At 1.7 K antiferromagnetic superexchange within a highly frustrated crystal structure leads to a magnetic structure exhibiting rotation of 120 deg. between spins in neighbouring chains. The magnetic moments refined to 0.7(1) and 0.6(1) μ B per octahedral site in the Cu and Zn compounds respectively. The magnetic susceptibilities have been rationalised in terms of 1-dimensional ordering of the octahedrally

Large-scale and green synthesis of octahedral flower-like cupric oxide nanocrystals with enhanced photochemical properties

Science.gov (United States)

Li, Shi-Kuo; Pan, Yu-Yi; Wu, Mi; Huang, Fang-Zhi; Li, Chuan-Hao; Shen, Yu-Hua

2014-10-01

In this work, a large-scale and green method is reported for the facile synthesis of octahedral flower-like CuO nanocrystals via a coordination-deposition route by using Fehling regents. Not any harmful organic chemicals were used during the reaction period. The obtained hierarchical nanostructure can be rationally tailored by varying the concentration of tartrate ions and reaction time. The typical flower-like CuO nanocrystals in the range of 200-250 nm are consisted of numerous small crystalline whiskers, which present a porous surface with a specific surface area of 32.12 m2/g and a narrow band gap of 1.5 eV. Importantly, the flower-like CuO nanocrystals show an enhanced photocatalytic activity toward decomposing Rhodamine B (RhB) molecules. The degradation rate is about 87.9% in 40 min under visible light irradiation, which is about 2.5 times for the commercial CuO powers (35.2%). Moreover, the uniform flower-like monolayered CuO film exhibits an excellent photoelectrochemical (PEC) performance with a maximum photocurrent density of 58.8 μA/cm2, which is nearly five times higher than the commercial CuO film. This novel synthesis approach provides a large-scale and green protocol for synthesizing hierarchical metal oxide nanocrystals that are useful for photocatalysis, PEC water splitting and photovoltaic device.

Theory of pseudo-differential operators over C*-Algebras

International Nuclear Information System (INIS)

Mohammad, N.

1987-06-01

In this article the behaviour of adjoints and composition of pseudo-differential operators in the framework of a C*-algebra is studied. It results that the class of pseudo-differential operators of order zero is a C*-algebra. 8 refs

Application of Symmetry Adapted Function Method for Three-Dimensional Reconstruction of Octahedral Biological Macromolecules

Directory of Open Access Journals (Sweden)

Songjun Zeng

2010-01-01

Full Text Available A method for three-dimensional (3D reconstruction of macromolecule assembles, that is, octahedral symmetrical adapted functions (OSAFs method, was introduced in this paper and a series of formulations for reconstruction by OSAF method were derived. To verify the feasibility and advantages of the method, two octahedral symmetrical macromolecules, that is, heat shock protein Degp24 and the Red-cell L Ferritin, were utilized as examples to implement reconstruction by the OSAF method. The schedule for simulation was designed as follows: 2000 random orientated projections of single particles with predefined Euler angles and centers of origins were generated, then different levels of noises that is signal-to-noise ratio (S/N =0.1,0.5, and 0.8 were added. The structures reconstructed by the OSAF method were in good agreement with the standard models and the relative errors of the structures reconstructed by the OSAF method to standard structures were very little even for high level noise. The facts mentioned above account for that the OSAF method is feasible and efficient approach to reconstruct structures of macromolecules and have ability to suppress the influence of noise.

Geometry of curves and surfaces with Maple

CERN Document Server

Rovenski, Vladimir

2000-01-01

This concise text on geometry with computer modeling presents some elementary methods for analytical modeling and visualization of curves and surfaces. The author systematically examines such powerful tools as 2-D and 3-D animation of geometric images, transformations, shadows, and colors, and then further studies more complex problems in differential geometry. Well-illustrated with more than 350 figures---reproducible using Maple programs in the book---the work is devoted to three main areas: curves, surfaces, and polyhedra. Pedagogical benefits can be found in the large number of Maple programs, some of which are analogous to C++ programs, including those for splines and fractals. To avoid tedious typing, readers will be able to download many of the programs from the Birkhauser web site. Aimed at a broad audience of students, instructors of mathematics, computer scientists, and engineers who have knowledge of analytical geometry, i.e., method of coordinates, this text will be an excellent classroom resource...

Metal-ion exchange induced structural transformation as a way of forming novel Ni(II)− and Cu(II)−salicylaldimine structures

Energy Technology Data Exchange (ETDEWEB)

Wu, Jing-Yun, E-mail: jyunwu@ncnu.edu.tw; Tsai, Chi-Jou; Chang, Ching-Yun; Wu, Yung-Yuan

2017-02-15

A Zn(II)−salicylaldimine complex [Zn(L{sup salpyca})(H{sub 2}O)]{sub n} (1, where H{sub 2}L{sup salpyca}=4-hydroxy-3-(((pyridin-2-yl)methylimino)methyl)benzoic acid), with a one-dimensional (1D) chain structure, has been successfully converted to a discrete Ni(II)−salicylaldimine complex [Ni(L{sup salpyca})(H{sub 2}O){sub 3}] (2) and an infinite Cu(II)−salicylaldimine complex ([Cu(L{sup salpyca})]·3H{sub 2}O){sub n} (3) through a metal-ion exchange induced structural transformation process. However, such processes do not worked by Mn(II) and Co(II) ions. Solid-state structure analyses reveal that complexes 1–3 form comparable coordinative or supramolecular zigzag chains running along the crystallographic [201] direction. In addition, replacing Zn(II) ion by Ni(II) and Cu(II) ions caused changes in coordination environment and sphere of metal centers, from a 5-coordinate intermediate geometry of square pyramidal and trigonal bipyramidal in 1 to a 6-coordinate octahedral geometry in 2, and to a 4-coordiante square planar geometry in 3. This study shows that metal-ion exchange serves as a very efficient way of forming new coordination complexes that may not be obtained through direct synthesis. - Graphical abstract: A Zn(II)−salicylaldimine zigzag chain has been successfully converted to a Ni(II)−salicylaldimine supramolecular zigzag chain and a Cu(II)−salicylaldimine coordinative zigzag chain through metal-ion exchange induced structural transformations, which is not achieved by Mn(II) and Co(II) ions.

Pseudo harmonic morphisms on Riemannian polyhedra

International Nuclear Information System (INIS)

Aprodu, M.A.; Bouziane, T.

2004-10-01

The aim of this paper is to extend the notion of pseudo harmonic morphism (introduced by Loubeau) to the case when the source manifold is an admissible Riemannian polyhedron. We define these maps to be harmonic in the sense of Eells-Fuglede and pseudo-horizontally weakly conformal in our sense. We characterize them by means of germs of harmonic functions on the source polyhedron, in the sense of Korevaar-Schoen, and germs of holomorphic functions on the Kaehler target manifold. (author)

Modelling of Octahedral Manganese II Complexes with Inorganic Ligands: A Problem with Spin-States

Directory of Open Access Journals (Sweden)

Ludwik Adamowicz

2003-08-01

Full Text Available Abstract: Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for MnX6, X = H2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.

Synthesis, physicochemical studies and biological evaluation of unimetallic and heterobimetallic complexes of hexadentate dihydrazone ligands

Directory of Open Access Journals (Sweden)

Fathy A. El Saied

2017-03-01

Full Text Available A new coordination unimetallic and heterobimetallic complexes of hexadentate N2O4 donor dihydrazone ligands were prepared by the condensation of 4-formyl antipyrine with adipic dihydrazide and succinic dihydrazide. The ligands (1 and (11 and their complexes thoroughly characterized using various analytical, physical and spectroscopic techniques, which indicate a distorted octahedral geometry around the metal ions. The ESR spectra of solid copper(II complexes (2–4 and (12–14 showed axial symmetry with g||>g⊥ > ge, indicating distorted octahedral structure and the presence of the unpaired electron in a d(x2−y2 orbital with significant covalent bond character. The antimicrobial activity results of the metal compounds (2–5, (7, (10, (12–15 and (17 show that, all these complexes exhibit inhibitory moderate to mild effects towards Bacillus subtilis, Escherichia coli and Aspergillus niger.

Radiation-induced recurrent intestinal pseudo-obstruction

International Nuclear Information System (INIS)

Conklin, J.L.; Anuras, S.

1981-01-01

The syndrome of intestinal pseudo-obstruction is a complex of signs and symptoms of intestinal obstruction without evidence of mechanical obstruction of the intestinal lumen. A patient with radiation-induced intestinal pseudoobstruction is described. The patient is a 74-year old woman with a history of chronic diarrhea, recurrent episodes of crampy abdominal pain, nausea and vomiting since receiving a 13,000 rad radiation dose to the pelvis in 1954. She has been hospitalized on many occasions for symptoms and signs of bowel obstruction. Upper gastrointestinal contrast roentgenograms with small bowel follow-through done during these episodes revealed multiple dilated loops of small bowel with no obstructing lesion. Barium enemas revealed no obstructing lesion. Each episode resolved with conservative therapy. Other secondary causes for intestinal pseudo-obstruction were ruled out in our patient. She gave no history of familial gastrointestinal disorders. Although postirradiation motility abnormalities have been demonstrated experimentally this is the first report of radiation induced intestinal pseudo-obstruction

PSEUDO-CODEWORD LANDSCAPE

Energy Technology Data Exchange (ETDEWEB)

CHERTKOV, MICHAEL [Los Alamos National Laboratory; STEPANOV, MIKHAIL [Los Alamos National Laboratory

2007-01-10

The authors discuss performance of Low-Density-Parity-Check (LDPC) codes decoded by Linear Programming (LP) decoding at moderate and large Signal-to-Noise-Ratios (SNR). Frame-Error-Rate (FER) dependence on SNR and the noise space landscape of the coding/decoding scheme are analyzed by a combination of the previously introduced instanton/pseudo-codeword-search method and a new 'dendro' trick. To reduce complexity of the LP decoding for a code with high-degree checks, {ge} 5, they introduce its dendro-LDPC counterpart, that is the code performing identifically to the original one under Maximum-A-Posteriori (MAP) decoding but having reduced (down to three) check connectivity degree. Analyzing number of popular LDPC codes and their dendro versions performing over the Additive-White-Gaussian-Noise (AWGN) channel, they observed two qualitatively different regimes: (i) error-floor sets early, at relatively low SNR, and (ii) FER decays with SNR increase faster at moderate SNR than at the largest SNR. They explain these regimes in terms of the pseudo-codeword spectra of the codes.

Regression analysis of censored data using pseudo-observations

DEFF Research Database (Denmark)

Overgaard, Morten; Andersen, Per K.; Parner, Erik T.

2015-01-01

competing risks, the restricted mean survival-time function, and the causespecific lost-lifetime function. The pseudo-observations can be used to assess the effects of covariates on their respective functions at different times by fitting generalized linear models to the pseudo-observations. The updated...

Pseudo-affinity chromatography of rumen microbial cellulase on ...

African Journals Online (AJOL)

Pseudo-affinity chromatography of rumen microbial cellulase on Sepharose- Cibacron Blue F3GA. ... African Journal of Biotechnology ... Pseudo affinity adsorption of bioproducts on Sepharose-cibacron blue F3-GA was subjected to rumen microbial enzyme evaluation through batch binding and column chromatography of ...

KENO-IV/CG, the combinatorial geometry version of the KENO Monte Carlo criticality safety program

International Nuclear Information System (INIS)

West, J.T.; Petrie, L.M.; Fraley, S.K.

1979-09-01

KENO-IV/CG was developed to merge the simple geometry input description utilized by combinatorial geometry with the repeating lattice feature of the original KENO geometry package. The result is a criticality code with the ability to model a complex system of repeating rectangular lattices inside a complicated three-dimensional geometry system. Furthermore, combinatorial geometry was modified to differentiate between combinatorial zones describing a particular KENO BOX to be repeated in a KENO array and those combinatorial zones describing geometry external to an array. This allows the user to maintain a simple coordinate system without any geometric conflict due to spatial overlap. Several difficult criticality design problems have been solved with the new geometry package in KENO-IV/CG, thus illustrating the power of the code to model difficult geometries with a minimum of effort

A coupled thermo-mechanical pseudo inverse approach for preform design in forging

Science.gov (United States)

Thomas, Anoop Ebey; Abbes, Boussad; Li, Yu Ming; Abbes, Fazilay; Guo, Ying-Qiao; Duval, Jean-Louis

2017-10-01

Hot forging is a process used to form difficult to form materials as well as to achieve complex geometries. This is possible due to the reduction of yield stress at high temperatures and a subsequent increase in formability. Numerical methods have been used to predict the material yield and the stress/strain states of the final product. Pseudo Inverse Approach (PIA) developed in the context of cold forming provides a quick estimate of the stress and strain fields in the final product for a given initial shape. In this paper, PIA is extended to include the thermal effects on the forging process. A Johnson-Cook thermo-viscoplastic material law is considered and a staggered scheme is employed for the coupling between the mechanical and thermal problems. The results are compared with available commercial codes to show the efficiency and the limitations of PIA.

Carbynes and carbenes in coordination chemistry: A new class of pentaammine and tetraammine complexes of osmium(II)

Energy Technology Data Exchange (ETDEWEB)

Hodges, L.M.; Sabat, M.; Harman, W.D. (Univ. of Virginia, Charlottesville (United States))

1993-02-17

Since their discovery by Fischer and co-workers in 1973, the study of transition-metal carbyne complexes and their role in alkyne metathesis has rapidly developed into a mature field. Although carbyne complexes are known for a diverse set of early- and mid-transition metals, the vast majority of these complexes contain carbon or phosphine [pi]-acids, or bulky alkoxide ligands, which limit the coordination number. We wish to report the first example of a carbyne species, as well as several heteroatom-carbene derivatives, in which the metal fragment, Os[sup II](NH[sub 3])[sub 5], provides a classical octahedral coordination environment. The carbyne [Os(NH[sub 3])[sub 5]([equivalent to]CPh)](OTf)[sub 3] (2) is synthesized in two steps from Os(NH[sub 3])[sub 5](OTf)[sub 3] and benzaledhyde dimethyl acetal.

ESR evidence of octahedral site occupation in ScH/sub x/:Er

International Nuclear Information System (INIS)

Venturini, E.L.

1978-01-01

The Er 3+ electron spin resonance spectrum at low temperatures in powdered Sc 9988 Er 0012 H 1 91 contains a GAMMA 7 doublet and associated hyperfine components with cubic site symmetry plus four additinal resonances arising from two distinct transitions with axial site symmetry. The axial lines are attributed to octahedral site occupation by protons in the vicinity of some Er 3+ impurities. The two axial transitions may be associated with two different types of distortions of the GAMMA 7 wave functions or possibly a GAMMA 8 1 quartet state

Tetrahedral ↔ octahedral network structure transition in simulated vitreous SiO2

International Nuclear Information System (INIS)

Vo Van Hoang; Nguyen Trung Hai; Hoang Zung

2006-01-01

By using molecular dynamics (MD) simulations we found a transition from a tetrahedral to an octahedral network structure in an amorphous SiO 2 model under compression from 2.20 to 5.35 g/cm 3 . And on heating of a high density amorphous (hda) model of 5.35 g/cm 3 at zero pressure, the structure transforms to a low density amorphous (lda) form. Simulations were done in a model containing 3000 particles under periodic boundary conditions with interatomic potentials which have a weak Coulomb interaction and a Morse type short-range interaction

Synthesis and characterization of transition metal complexes derived from some biologically active furoic acid hydrazones

Directory of Open Access Journals (Sweden)

P. Venkateswar Rao

2007-04-01

Full Text Available Two new physiologically active ligands, N’-2-[(E-1-hydroxy-4-methyl-2-oxo-2H-8-chromenyl ethylidene-2-furan carbohydrazide (HMCFCH and N’-2-[(Z-1-(4-hydroxy-6-methyl-2-oxo-2H-pyranyl ethylidene]-furan carbohydrazide (HMPFCH and their VO(II, Mn(II, Fe(II, Co(II, Ni(II and Cu(II complexes have been prepared. The ligands and the metal complexes have been characterized by elemental analyses, electrical conductance, magnetic susceptibility measurements, UV-Vis, IR, and ESR spectroscopic data. Basing on the above data, Fe(II and Co(II complexes of HMCFCH and HMPFCH have been assigned a dimeric octahedral geometry. VO(II complexes of HMCFCH and HMPFCH have been assigned sulfate bridged dimeric square pyramidal geometry. Mn(II complex of HMCFCH has been assigned a dimeric octahedral geometry, where as Mn(II complex of HMPFCH has been ascribed to monomeric octahedral geometry. Cu(II and Ni(II complexes of HMCFCH have been ascribed to a polymeric structure. Ni(II complex of HMPFCH has been assigned a dimeric square planar geometry. Cu(II complex of HMPFCH has been proposed an octahedral geometry. The ligands and their metal chelates were screened against S. aureus and P. aeruginosa. The ligands and the metal complexes have been found to be active against these microorganisms. The ligands show more activity than the metal complexes.

(μ-3-Acetyl-5-carboxylato-4-methylpyrazolido-1:2κ4N2,O3:N1,O5-μ-chlorido-tetrapyridine-1κ2N,2κ2N-chlorido-1κCl-dicopper(II propan-2-ol solvate

Directory of Open Access Journals (Sweden)

Sergey Malinkin

2009-10-01

Full Text Available The title compound, [Cu2(C7H6N2O3Cl2(C5H5N4]·C3H8O, is a binuclear pyrazolate complex, in which the two CuII atoms have different coordination numbers and are connected by a bridging Cl atom. One CuII atom has a distorted square-pyramidal coordination environment formed by two pyridine N atoms, one bridging Cl atom and an N,O-chelating pyrazolate ligand. The other CuII atom adopts an octahedral geometry defined by two pyridine N atoms at the axial positions, two Cl atoms and the coordinated pyrazolate ligand in the equatorial plane. An O—H...O hydrogen bond connects the complex molecules and propan-2-ol solvent molecules into pairs. These pairs form columns along the a axis.

a Pseudo-Random Number Generator Employing Multiple RÉNYI Maps

Science.gov (United States)

Lui, Oi-Yan; Yuen, Ching-Hung; Wong, Kwok-Wo

2013-11-01

The increasing risk along with the drastic development of multimedia data transmission has raised a big concern on data security. A good pseudo-random number generator is an essential tool in cryptography. In this paper, we propose a novel pseudo-random number generator based on the controlled combination of the outputs of several digitized chaotic Rényi maps. The generated pseudo-random sequences have passed both the NIST 800-22 Revision 1a and the DIEHARD tests. Moreover, simulation results show that the proposed pseudo-random number generator requires less operation time than existing generators and is highly sensitive to the seed.

Introduction to fractional and pseudo-differential equations with singular symbols

CERN Document Server

Umarov, Sabir

2015-01-01

The book systematically presents the theories of pseudo-differential operators with symbols singular in dual variables, fractional order derivatives, distributed and variable order fractional derivatives, random walk approximants, and applications of these theories to various initial and multi-point boundary value problems for pseudo-differential equations. Fractional Fokker-Planck-Kolmogorov equations associated with a large class of stochastic processes are presented. A complex version of the theory of pseudo-differential operators with meromorphic symbols based on the recently introduced complex Fourier transform is developed and applied for initial and boundary value problems for systems of complex differential and pseudo-differential equations.

General Geometry and Geometry of Electromagnetism

OpenAIRE

Shahverdiyev, Shervgi S.

2002-01-01

It is shown that Electromagnetism creates geometry different from Riemannian geometry. General geometry including Riemannian geometry as a special case is constructed. It is proven that the most simplest special case of General Geometry is geometry underlying Electromagnetism. Action for electromagnetic field and Maxwell equations are derived from curvature function of geometry underlying Electromagnetism. And it is shown that equation of motion for a particle interacting with electromagnetic...

Carbon dioxide sorption in a nanoporous octahedral molecular sieve

Science.gov (United States)

Williamson, Izaak; Nelson, Eric B.; Li, Lan

2015-08-01

We have performed first-principles density functional theory calculations, incorporated with van der Waals interactions, to study CO2 adsorption and diffusion in nanoporous solid—OMS-2 (Octahedral Molecular Sieve). We found the charge, type, and mobility of a cation, accommodated in a porous OMS-2 material for structural stability, can affect not only the OMS-2 structural features but also CO2 sorption performance. This paper targets K+, Na+, and Ba2+ cations. First-principles energetics and electronic structure calculations indicate that Ba2+ has the strongest interaction with the OMS-2 porous surface due to valence electrons donation to the OMS-2 and molecular orbital hybridization. However, the Ba-doped OMS-2 has the worst CO2 uptake capacity. We also found evidence of sorption hysteresis in the K- and Na-doped OMS-2 materials.

Diaquabis(pyridine-2-carboxylato-κ2N,Omanganese(II dimethylformamide hemisolvate

Directory of Open Access Journals (Sweden)

Irina A. Golenya

2011-11-01

Full Text Available There are two crystallographically independent complex molecules with very similar geometries in the unit cell of the title compound, [Mn(C6H4NO22(H2O2]·0.5C3H7NO. The central ion is situated in a distorted octahedral environment of two N- and four O-donor atoms from two pyridine-2-carboxylate ligands and two cis-disposed water molecules. The carboxylate ligands are coordinated in a chelate fashion with the formation of two five-membered rings. In the crystal, the complex molecules are connected by O—H...O hydrogen bonds between the coordinated water molecules and the uncoordinated carboxylate O atoms, thus forming hydrogen-bonded walls disposed perpendicularly to the bc plane.

Novel 3D Compression Methods for Geometry, Connectivity and Texture

Science.gov (United States)

Siddeq, M. M.; Rodrigues, M. A.

2016-06-01

A large number of applications in medical visualization, games, engineering design, entertainment, heritage, e-commerce and so on require the transmission of 3D models over the Internet or over local networks. 3D data compression is an important requirement for fast data storage, access and transmission within bandwidth limitations. The Wavefront OBJ (object) file format is commonly used to share models due to its clear simple design. Normally each OBJ file contains a large amount of data (e.g. vertices and triangulated faces, normals, texture coordinates and other parameters) describing the mesh surface. In this paper we introduce a new method to compress geometry, connectivity and texture coordinates by a novel Geometry Minimization Algorithm (GM-Algorithm) in connection with arithmetic coding. First, each vertex ( x, y, z) coordinates are encoded to a single value by the GM-Algorithm. Second, triangle faces are encoded by computing the differences between two adjacent vertex locations, which are compressed by arithmetic coding together with texture coordinates. We demonstrate the method on large data sets achieving compression ratios between 87 and 99 % without reduction in the number of reconstructed vertices and triangle faces. The decompression step is based on a Parallel Fast Matching Search Algorithm (Parallel-FMS) to recover the structure of the 3D mesh. A comparative analysis of compression ratios is provided with a number of commonly used 3D file formats such as VRML, OpenCTM and STL highlighting the performance and effectiveness of the proposed method.

A Facile Solvothermal Synthesis of Octahedral Fe3O4 Nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Ooi, Frances; DuChene, Joseph S.; Qiu, Jianqing; Graham, Jeremy O.; Engelhard, Mark H.; Cao, Guixin; Gai, Zheng; Wei, Wei

2015-06-01

Magnetic nanoparticles are of great technological interest because they promise numerous potential opportunities in biomedicine and data storage. Although intriguing, these applications require exquisite control over nanostructure morphology in order to appropriately harness their magnetic properties. Most synthesis strategies reported to date are unable to routinely produce anisotropic Fe3O4 nanostructures with appropriate sizes to enable integration into biological systems. Here, we report a simple solvothermal synthesis for obtaining octahedral Fe3O4 nanoparticles with suitable sizes for cellular internalization. Furthermore, these ferromagnetic Fe3O4 octahedrons exhibit substantial saturation magnetization with minimal remanence, suggesting their potential applicability for a host of biomedical applications.

Generalized Heisenberg algebra and (non linear) pseudo-bosons

Science.gov (United States)

Bagarello, F.; Curado, E. M. F.; Gazeau, J. P.

2018-04-01

We propose a deformed version of the generalized Heisenberg algebra by using techniques borrowed from the theory of pseudo-bosons. In particular, this analysis is relevant when non self-adjoint Hamiltonians are needed to describe a given physical system. We also discuss relations with nonlinear pseudo-bosons. Several examples are discussed.

Wavefield Extrapolation in Pseudo-depth Domain

KAUST Repository

Ma, Xuxin

2011-12-11

Wave-equation based seismic migration and inversion tools are widely used by the energy industry to explore hydrocarbon and mineral resources. By design, most of these techniques simulate wave propagation in a space domain with the vertical axis being depth measured from the surface. Vertical depth is popular because it is a straightforward mapping of the subsurface space. It is, however, not computationally cost-effective because the wavelength changes with local elastic wave velocity, which in general increases with depth in the Earth. As a result, the sampling per wavelength also increases with depth. To avoid spatial aliasing in deep fast media, the seismic wave is oversampled in shallow slow media and therefore increase the total computation cost. This issue is effectively tackled by using the vertical time axis instead of vertical depth. This is because in a vertical time representation, the "wavelength" is essentially time period for vertical rays. This thesis extends the vertical time axis to the pseudo-depth axis, which features distance unit while preserving the properties of the vertical time representation. To explore the potentials of doing wave-equation based imaging in the pseudo-depth domain, a Partial Differential Equation (PDE) is derived to describe acoustic wave in this new domain. This new PDE is inherently anisotropic because the use of a constant vertical velocity to convert between depth and vertical time. Such anisotropy results in lower reflection coefficients compared with conventional space domain modeling results. This feature is helpful to suppress the low wavenumber artifacts in reverse-time migration images, which are caused by the widely used cross-correlation imaging condition. This thesis illustrates modeling acoustic waves in both conventional space domain and pseudo-depth domain. The numerical tool used to model acoustic waves is built based on the lowrank approximation of Fourier integral operators. To investigate the potential

Luminescent lanthanide coordination polymers

Energy Technology Data Exchange (ETDEWEB)

Ma, L.; Evans, O.R.; Foxman, B.M.; Lin, W.

1999-12-13

One-dimensional lanthanide coordination polymers with the formula Ln(isonicotinate){sub 3}(H{sub 2}O){sub 2} (Ln = Ce, Pr, Nd, Sm, Eu, Tb; 1a-f) were synthesized by treating nitrate or perchlorate salts of Ln(III) with 4-pyridinecarboxaldehyde under hydro(solvo)thermal conditions. Single-crystal and powder X-ray diffraction studies indicate that these lanthanide coordination polymers adopt two different structures. While Ce(III), Pr(III), and Nd(III) complexes adopt a chain structure with alternating Ln-(carboxylate){sub 2}-Ln and Ln-(carboxylate){sub 4}-Ln linkages, Sm(III), Eu(III), and Tb(III) complexes have a doubly carboxylate-bridged infinite-chain structure with one chelating carboxylate group on each metal center. In both structures, the lanthanide centers also bind to two water molecules to yield an eight-coordinate, square antiprismatic geometry. The pyridine nitrogen atoms of the isonicotinate groups do not coordinate to the metal centers in these lanthanide(III) complexes; instead, they direct the formation of Ln(III) coordination polymers via hydrogen bonding with coordinated water molecules. Photoluminescence measurements show that Tb(isonicotinate){sub 3}(H{sub 2}O){sub 2} is highly emissive at room temperature with a quantum yield of {approximately}90%. These results indicate that highly luminescent lanthanide coordination polymers can be assembled using a combination of coordination and hydrogen bonds. Crystal data for 1a: monoclinic space group P2{sub 1}/c, a = 9.712(2) {angstrom}, b = 19.833(4) {angstrom}, c = 11.616(2) {angstrom}, {beta} = 111.89(3){degree}, Z = 4. Crystal data for 1f: monoclinic space group C2/c, a = 20.253(4) {angstrom}, b = 11.584(2) {angstrom}, c = 9.839(2) {angstrom}, {beta} = 115.64(3){degree}, Z = 8.

A novel pseudo resistor structure for biomedical front-end amplifiers.

Science.gov (United States)

Yu-Chieh Huang; Tzu-Sen Yang; Shun-Hsi Hsu; Xin-Zhuang Chen; Jin-Chern Chiou

2015-08-01

This study proposes a novel pseudo resistor structure with a tunable DC bias voltage for biomedical front-end amplifiers (FEAs). In the proposed FEA, the high-pass filter composed of differential difference amplifier and a pseudo resistor is implemented. The FEA is manufactured by using a standard TSMC 0.35 μm CMOS process. In this study, three types FEAs included three different pseudo resistor are simulated, fabricated and measured for comparison and electrocorticography (ECoG) measurement, and all the results show the proposed pseudo resistor is superior to other two types in bandwidth. In chip implementation, the lower and upper cutoff frequencies of the high-pass filter with the proposed pseudo resistor are 0.15 Hz and 4.98 KHz, respectively. It also demonstrates lower total harmonic distortion performance of -58 dB at 1 kHz and higher stability with wide supply range (1.8 V and 3.3 V) and control voltage range (0.9 V and 1.65 V) than others. Moreover, the FEA with the proposed pseudo successfully recorded spike-and-wave discharges of ECoG signal in in vivo experiment on rat with pentylenetetrazol-induced seizures.

MO-F-CAMPUS-J-05: Toward MRI-Only Radiotherapy: Novel Tissue Segmentation and Pseudo-CT Generation Techniques Based On T1 MRI Sequences

Energy Technology Data Exchange (ETDEWEB)

Aouadi, S; McGarry, M; Hammoud, R; Torfeh, T; Perkins, G; Al-Hammadi, N [Hamad Medical Corporation, NCCCR, Doha (Qatar)

2015-06-15

Purpose: To develop and validate a 4 class tissue segmentation approach (air cavities, background, bone and soft-tissue) on T1 -weighted brain MRI and to create a pseudo-CT for MRI-only radiation therapy verification. Methods: Contrast-enhanced T1-weighted fast-spin-echo sequences (TR = 756ms, TE= 7.152ms), acquired on a 1.5T GE MRI-Simulator, are used.MRIs are firstly pre-processed to correct for non uniformity using the non parametric, non uniformity intensity normalization algorithm. Subsequently, a logarithmic inverse scaling log(1/image) is applied, prior to segmentation, to better differentiate bone and air from soft-tissues. Finally, the following method is enrolled to classify intensities into air cavities, background, bone and soft-tissue:Thresholded region growing with seed points in image corners is applied to get a mask of Air+Bone+Background. The background is, afterward, separated by the scan-line filling algorithm. The air mask is extracted by morphological opening followed by a post-processing based on knowledge about air regions geometry. The remaining rough bone pre-segmentation is refined by applying 3D geodesic active contours; bone segmentation evolves by the sum of internal forces from contour geometry and external force derived from image gradient magnitude.Pseudo-CT is obtained by assigning −1000HU to air and background voxels, performing linear mapping of soft-tissue MR intensities in [-400HU, 200HU] and inverse linear mapping of bone MR intensities in [200HU, 1000HU]. Results: Three brain patients having registered MRI and CT are used for validation. CT intensities classification into 4 classes is performed by thresholding. Dice and misclassification errors are quantified. Correct classifications for soft-tissue, bone, and air are respectively 89.67%, 77.8%, and 64.5%. Dice indices are acceptable for bone (0.74) and soft-tissue (0.91) but low for air regions (0.48). Pseudo-CT produces DRRs with acceptable clinical visual agreement to CT

Discrete Weighted Pseudo-Almost Automorphy and Applications

Directory of Open Access Journals (Sweden)

Zhinan Xia

2014-01-01

Full Text Available We deal with discrete weighted pseudo almost automorphy which extends some classical concepts and systematically explore its properties in Banach space including a composition result. As an application, we establish some sufficient criteria for the existence and uniqueness of the discrete weighted pseudo almost automorphic solutions to the Volterra difference equations of convolution type and also to nonautonomous semilinear difference equations. Some examples are presented to illustrate the main findings.

Mechanical Properties of Ti-6Al-4V Octahedral Porous Material Unit Formed by Selective Laser Melting

Directory of Open Access Journals (Sweden)

Jianfeng Sun

2012-01-01

Full Text Available The Ti-6Al-4V octahedral porous material unit is designed to calculate its load. In this paper, ANSYS is adopted for the load simulation of the unit. And a simplified model of dimensional theoretical calculation is established, by which the analytical equation of the fracture load is obtained and the calculation of the load of Ti-6Al-4V is completed. Moreover, selective laser melting is adopted in processing the Ti-6Al-4V porous material unit. The experimental value of fracture load of this material is obtained through compression experiment. The results show that the simulation curves approximate the variation tendency of the elastic deformation of the compression curves; the curves of theoretical calculation approximate the general variation tendency; and the experimental value of fracture load is very close to the theoretical value. Therefore, the theoretical prediction accuracy of fracture load is high, which lays the foundation for the mechanical properties of the octahedral porous material.

Brain MR image segmentation using NAMS in pseudo-color.

Science.gov (United States)

Li, Hua; Chen, Chuanbo; Fang, Shaohong; Zhao, Shengrong

2017-12-01

Image segmentation plays a crucial role in various biomedical applications. In general, the segmentation of brain Magnetic Resonance (MR) images is mainly used to represent the image with several homogeneous regions instead of pixels for surgical analyzing and planning. This paper proposes a new approach for segmenting MR brain images by using pseudo-color based segmentation with Non-symmetry and Anti-packing Model with Squares (NAMS). First of all, the NAMS model is presented. The model can represent the image with sub-patterns to keep the image content and largely reduce the data redundancy. Second, the key idea is proposed that convert the original gray-scale brain MR image into a pseudo-colored image and then segment the pseudo-colored image with NAMS model. The pseudo-colored image can enhance the color contrast in different tissues in brain MR images, which can improve the precision of segmentation as well as directly visual perceptional distinction. Experimental results indicate that compared with other brain MR image segmentation methods, the proposed NAMS based pseudo-color segmentation method performs more excellent in not only segmenting precisely but also saving storage.

Two novel mixed-ligand complexes containing organosulfonate ligands.

Science.gov (United States)

Li, Mingtian; Huang, Jun; Zhou, Xuan; Fang, Hua; Ding, Liyun

2008-07-01

The structures reported herein, viz. bis(4-aminonaphthalene-1-sulfonato-kappaO)bis(4,5-diazafluoren-9-one-kappa(2)N,N')copper(II), [Cu(C(10)H(8)NO(3)S)(2)(C(11)H(6)N(2)O)(2)], (I), and poly[[[diaquacadmium(II)]-bis(mu-4-aminonaphthalene-1-sulfonato)-kappa(2)O:N;kappa(2)N:O] dihydrate], {[Cd(C(10)H(8)NO(3)S)(2)(H(2)O)(2)].2H(2)O}(n), (II), are rare examples of sulfonate-containing complexes where the anion does not fulfill a passive charge-balancing role, but takes an active part in coordination as a monodentate and/or bridging ligand. Monomeric complex (I) possesses a crystallographic inversion center at the Cu(II) atom, and the asymmetric unit contains one-half of a Cu atom, one complete 4-aminonaphthalene-1-sulfonate (ans) ligand and one 4,5-diazafluoren-9-one (DAFO) ligand. The Cu(II) atom has an elongated distorted octahedral coordination geometry formed by two O atoms from two monodentate ans ligands and by four N atoms from two DAFO molecules. Complex (II) is polymeric and its crystal structure is built up by one-dimensional chains and solvent water molecules. Here also the cation (a Cd(II) atom) lies on a crystallographic inversion center and adopts a slightly distorted octahedral geometry. Each ans anion serves as a bridging ligand linking two Cd(II) atoms into one-dimensional infinite chains along the [010] direction, with each Cd(II) center coordinated by four ans ligands via O and N atoms and by two aqua ligands. In both structures, there are significant pi-pi stacking interactions between adjacent ligands and hydrogen bonds contribute to the formation of two- and three-dimensional networks.

Episodic seasonal Pseudo-Bartter syndrome in cystic fibrosis.

Science.gov (United States)

Kintu, Brett; Brightwell, Alex

2014-06-01

Pseudo-Bartter syndrome (PBS) describes an uncommon but well recognised complication of cystic fibrosis leading to hypochloraemic, hypokalaemic metabolic alkalosis. Pseudo-Bartter syndrome is usually seen at initial presentation or within the first two years of life in children with cystic fibrosis. Risk factors for development of PBS include warm weather conditions, severe respiratory or pancreatic disease and gastrointestinal losses (e.g. vomiting and diarrhoea). PBS is rare in older children and adolescents although epidemics have been associated with heat wave conditions in warmer climates. In this era of climate change, it is crucial that clinicians consider Pseudo-Bartter syndrome when patients with cystic fibrosis present unwell during summer. Copyright © 2014 Elsevier Ltd. All rights reserved.

Local coordination of polyvalent metal ions in molten halide mixtures

International Nuclear Information System (INIS)

Akdeniz, Z.; Tosi, M.P.

1989-07-01

Ample experimental evidence is available in the literature on the geometry and the stability of local coordination for polyvalent metal ions in molten mixtures of their halides with alkali halides. Recent schemes for classifying this evidence are discussed. Dissociation of tetrahedral halocomplexes in good ionic systems can be viewed as a classical Mott problem of bound-state stability in a conducting matrix. More generally, structural coordinates can be constructed from properties of the component elements, to separate out systems with long-lived fourfold or sixfold coordination and to distinguish between these. (author). 11 refs, 1 fig

Quantum chemical prediction of antennae structures in lanthanide complexes

International Nuclear Information System (INIS)

Ottonelli, M.; Musso, G.F.; Rizzo, F.; Dellepiane, G.; Porzio, W.; Destri, S.

2008-01-01

In this paper the quantum chemical semiempirical procedure recently proposed by us to predict ground- and excited-state geometries of lanthanide complexes, the pseudo coordination centre method (PCC), is preliminarily compared with the semiempirical sparkle model for the calculation of lanthanide complexes (SMLC). Contrary to the SMLC method, where the rare-earth ion is replaced by a reparameterized sparkle atom, in our approach we replace it with a metal ion which is already present in the chosen semiempirical parameterization. This implies that in the optimization of the geometry of the complexes a different weight is implicitly given to the complex region including the rare-earth ion and its neighbour atoms with respect to the region of the ligands aggregate. As a consequence our approach is expected to reproduce better than the SMLC one the geometry of the ligands aggregate embedded in the complex, while the contrary happens for the coordination distances

Biharmonic Submanifolds with Parallel Mean Curvature Vector in Pseudo-Euclidean Spaces

Energy Technology Data Exchange (ETDEWEB)

Fu, Yu, E-mail: yufudufe@gmail.com [Dongbei University of Finance and Economics, School of Mathematics and Quantitative Economics (China)

2013-12-15

In this paper, we investigate biharmonic submanifolds in pseudo-Euclidean spaces with arbitrary index and dimension. We give a complete classification of biharmonic spacelike submanifolds with parallel mean curvature vector in pseudo-Euclidean spaces. We also determine all biharmonic Lorentzian surfaces with parallel mean curvature vector field in pseudo-Euclidean spaces.

Biharmonic Submanifolds with Parallel Mean Curvature Vector in Pseudo-Euclidean Spaces

International Nuclear Information System (INIS)

Fu, Yu

2013-01-01

In this paper, we investigate biharmonic submanifolds in pseudo-Euclidean spaces with arbitrary index and dimension. We give a complete classification of biharmonic spacelike submanifolds with parallel mean curvature vector in pseudo-Euclidean spaces. We also determine all biharmonic Lorentzian surfaces with parallel mean curvature vector field in pseudo-Euclidean spaces

Integral Transport Theory in One-dimensional Geometries

Energy Technology Data Exchange (ETDEWEB)

Carlvik, I

1966-06-15

A method called DIT (Discrete Integral Transport) has been developed for the numerical solution of the transport equation in one-dimensional systems. The characteristic features of the method are Gaussian integration over the coordinate as described by Kobayashi and Nishihara, and a particular scheme for the calculation of matrix elements in annular and spherical geometry that has been used for collision probabilities in earlier Flurig programmes. The paper gives a general theory including such things as anisotropic scattering and multi-pole fluxes, and it gives a brief description of the Flurig scheme. Annular geometry is treated in some detail, and corresponding formulae are given for spherical and plane geometry. There are many similarities between DIT and the method of collision probabilities. DIT is in many cases faster, because for a certain accuracy in the fluxes DIT often needs fewer space points than the method of collision probabilities needs regions. Several computer codes using DIT, both one-group and multigroup, have been written. It is anticipated that experience gained in calculations with these codes will be reported in another paper.

Pseudo Steady-State Free Precession for MR-Fingerprinting.

Science.gov (United States)

Assländer, Jakob; Glaser, Steffen J; Hennig, Jürgen

2017-03-01

This article discusses the signal behavior in the case the flip angle in steady-state free precession sequences is continuously varied as suggested for MR-fingerprinting sequences. Flip angle variations prevent the establishment of a steady state and introduce instabilities regarding to magnetic field inhomogeneities and intravoxel dephasing. We show how a pseudo steady state can be achieved, which restores the spin echo nature of steady-state free precession. Based on geometrical considerations, relationships between the flip angle, repetition and echo time are derived that suffice to the establishment of a pseudo steady state. The theory is tested with Bloch simulations as well as phantom and in vivo experiments. A typical steady-state free precession passband can be restored with the proposed conditions. The stability of the pseudo steady state is demonstrated by comparing the evolution of the signal of a single isochromat to one resulting from a spin ensemble. As confirmed by experiments, magnetization in a pseudo steady state can be described with fewer degrees of freedom compared to the original fingerprinting and the pseudo steady state results in more reliable parameter maps. The proposed conditions restore the spin-echo-like signal behavior typical for steady-state free precession in fingerprinting sequences, making this approach more robust to B 0 variations. Magn Reson Med 77:1151-1161, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Torso geometry reconstruction and body surface electrode localization using three-dimensional photography.

Science.gov (United States)

Perez-Alday, Erick A; Thomas, Jason A; Kabir, Muammar; Sedaghat, Golriz; Rogovoy, Nichole; van Dam, Eelco; van Dam, Peter; Woodward, William; Fuss, Cristina; Ferencik, Maros; Tereshchenko, Larisa G

We conducted a prospective clinical study (n=14; 29% female) to assess the accuracy of a three-dimensional (3D) photography-based method of torso geometry reconstruction and body surface electrodes localization. The position of 74 body surface electrocardiographic (ECG) electrodes (diameter 5mm) was defined by two methods: 3D photography, and CT (marker diameter 2mm) or MRI (marker size 10×20mm) imaging. Bland-Altman analysis showed good agreement in X (bias -2.5 [95% limits of agreement (LoA) -19.5 to 14.3] mm), Y (bias -0.1 [95% LoA -14.1 to 13.9] mm), and Z coordinates (bias -0.8 [95% LoA -15.6 to 14.2] mm), as defined by the CT/MRI imaging, and 3D photography. The average Hausdorff distance between the two torso geometry reconstructions was 11.17±3.05mm. Thus, accurate torso geometry reconstruction using 3D photography is feasible. Body surface ECG electrodes coordinates as defined by the CT/MRI imaging, and 3D photography, are in good agreement. Copyright © 2017 Elsevier Inc. All rights reserved.

Inflammatory pseudo tumor (pseudo sarcoma) of the urinary bladder: clinical aspects and computed tomography images

International Nuclear Information System (INIS)

Romero, A.; Bueno, A.; Trigo, J.E.; Torres, A.

1998-01-01

Inflammatory pseudo tumor (pseudosarcoma) of the urinary bladder is an uncommon lesion with benign histopathological features. It consists of large cell proliferation, spindle-cell morphology (myofibroblasts) deriving from the bladder sub mucosa. It can present in patients of either sex and of any age; on occasion, it has been related to a history of surgery or previous bladder injury. Both the clinical and radiological features are nonspecific in that they do not differentiate this lesion from malignant disease; its diagnosis can only be definitively established by histopathological study. We present a case of inflammatory bladder pseudo tumor in a young girl, describing the clinical and radiological features of this lesion, which only rarely has been dealt with in the literature, particularly that concerning radiology. (Author) 13 refs

Cd (II) and holodirected lead (II) 3D-supramolecular coordination polymers based on nicotinic acid: Structure, fluorescence property and photocatalytic activity

Science.gov (United States)

Etaiw, Safaa El-din H.; Abd El-Aziz, Dina M.; Marie, Hassan; Ali, Elham

2018-05-01

Two new supramolecular coordination polymers namely {[Cd(NA)2(H2O)]}, SCP 1 and {[Pb(NA)2]}, SCP 2, (NA = nicotinate ligand) were synthesized by self-assembly method and structurally characterized by different analytical and spectroscopic methods. Single-crystal X-ray diffraction showed that SCP 1 extend in three dimensions containing bore structure where the 3D- network is constructed via interweaving zigzag chains. The Cd atom coordinates to (O4N2) atoms forming distorted-octahedral configuration. The structure of SCP 2 extend down the projection of the b-axis creating parallel zigzag 1D-chains connected by μ2-O2 atoms and H-bonds forming a holodirected lead (II) hexagonal bi-pyramid configuration. SCP 2 extend to 3D-network via coordinate and hydrogen bonds. The thermal stability, photoluminescence properties, photocatalytic activity for the degradation of methylene blue dye (MB) under UV-irradiation and sunlight irradiation were also studied.

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

Energy Technology Data Exchange (ETDEWEB)

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

2018-02-12

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

Geometric Transformations in Engineering Geometry

Directory of Open Access Journals (Sweden)

I. F. Borovikov

2015-01-01

Full Text Available Recently, for business purposes, in view of current trends and world experience in training engineers, research and faculty staff there has been a need to transform traditional courses of descriptive geometry into the course of engineering geometry in which the geometrical transformations have to become its main section. On the basis of critical analysis the paper gives suggestions to improve a presentation technique of this section both in the classroom and in academic literature, extend an application scope of geometrical transformations to solve the position and metric tasks and simulation of surfaces, as well as to design complex engineering configurations, which meet a number of pre-specified conditions.The article offers to make a number of considerable amendments to the terms and definitions used in the existing courses of descriptive geometry. It draws some conclusions and makes the appropriate proposals on feasibility of coordination in teaching the movement transformation in the courses of analytical and descriptive geometry. This will provide interdisciplinary team teaching and allow students to be convinced that a combination of analytical and graphic ways to solve geometric tasks is useful and reasonable.The traditional sections of learning courses need to be added with a theory of projective and bi-rational transformations. In terms of application simplicity and convenience it is enough to consider the central transformations when solving the applied tasks. These transformations contain a beam of sub-invariant (low-invariant straight lines on which the invariant curve induces non-involution and involution projectivities. The expediency of nonlinear transformations application is shown in the article by a specific example of geometric modeling of the interfacing surface "spar-blade".Implementation of these suggestions will contribute to a real transformation of a traditional course of descriptive geometry to the engineering geometry

Geometry and Framework Interactions of Zeolite-Encapsulated Copper(II)-Histidine Complexes

NARCIS (Netherlands)

Weckhuysen, B.M.; Grommen, R.; Manikandan, P.; Gao, Y.; Shane, T.; Shane, J.J.; Schoonheydt, R.A.; Goldfarb, D.

2000-01-01

The coordination geometry of zeolite-encapsulated copper(II)-histidine (CuHis) complexes, prepared by ion exchange of the complexes from aqueous solutions into zeolite NaY, was determined by a combination of UV-vis-NIR diffuse reflectance spectroscopy (DRS), X-band EPR, electron-spin-echo envelope

IMRT optimization with pseudo-biologic objective function

International Nuclear Information System (INIS)

Yi, B. Y.; Ahn, S. D.; Kim, J. H.; Lee, S. W.; Choi, E. K.

2002-01-01

The pseudo-biologic objective function has been proposed for the IMRT optimization. It is similar to the biological objective function in mathematical shape, but uses physical parameters. The pseudo-biologic objective function concept is consisted of the target coverage index (TCI) and the organ score index (OSI), was introduced. The TCI was expressed as the sum of all of the weighted bins of target dose volume histogram (DVH). The weights were given as the normal distribution of which the average is 100 % and the standard deviation is ±. The OSI was expressed as similar way. The average of the normal distribution was 0% of the dose and that of standard deviation was selected as a function of limiting dose and its importance. The objective function could be calculated as the product of the TCI and OSI's. The RTP Tool Box (RTB) was used for this study. The constraints applied in the optimization was intuitively clinical experience based numbers, while the physical objective function asks just numbers which are not necessarily based on the clinic, and the parameters for the biologic objective functions are uncertain. The OSI's from the pseudo-biological function showed better results than from the physical functions, while TCI's showed similar tendency. We could show that the pseudo-biologic function can be used for an IMRT objective function on behalf of the biological objective function

Insulin fibrillation: The influence and coordination of Zn2+

DEFF Research Database (Denmark)

Frankær, Christian Grundahl; Sønderby, Pernille; Bang, Maria Blanner

2017-01-01

fibrils has been debated for some years. We have therefore investigated the influence and binding geometry of zinc in fibrillated insulin using extended X-ray absorption fine-structure and X-ray absorption near-edge structure spectroscopy. The results were validated with fibre diffraction, Transmission...... Electron Microscopy and Thioflavin T fluorescence measurements. It is well-known that Zn2+ ions coordinate and stabilize the hexameric forms of insulin. However, this study is the first to show that zinc indeed binds to the insulin fibrils. Furthermore, zinc influences the kinetics and the morphology...... of the fibrils. It also shows that zinc coordinates to histidine residues in an environment, which is similar to the coordination seen in the insulin R6 hexamers, where three histidine residues and a chloride ion is coordinating the zinc....

Degeneracy of energy levels of pseudo-Gaussian oscillators

International Nuclear Information System (INIS)

Iacob, Theodor-Felix; Iacob, Felix; Lute, Marina

2015-01-01

We study the main features of the isotropic radial pseudo-Gaussian oscillators spectral properties. This study is made upon the energy levels degeneracy with respect to orbital angular momentum quantum number. In a previous work [6] we have shown that the pseudo-Gaussian oscillators belong to the class of quasi-exactly solvable models and an exact solution has been found

A double salt of iodobismuthate: cis-aquaiodidobis(1,10-phenanthrolinecobalt(II tris(1,10-phenanthrolinecobalt(II trans-hexa-μ2-iodido-hexaiodidotribismuthate(III

Directory of Open Access Journals (Sweden)

Jiongke Chen

2011-09-01

Full Text Available In the title complex, [Co(C12H8N23][CoI(C12H8N22(H2O][Bi3I12], conventionally abbreviated [Co(phen3][CoI(phen2(H2O][Bi3I12], where phen is 1,10-phenanthroline, the CoII atom in one cation is coordinated by six N atoms from three phen ligands in an octahedral coordination while the CoII atom in the other cation is coordinated octahedrally by four N atoms from two phen ligands, one water O atom and one I atom. In the anion, three BiIII ions adopt an octahedral coordination constructed by six I− ligands. The three BiI6 octahedra are fused together through trans face-sharing.

Pseudo-random bit generator based on lag time series

Science.gov (United States)

García-Martínez, M.; Campos-Cantón, E.

2014-12-01

In this paper, we present a pseudo-random bit generator (PRBG) based on two lag time series of the logistic map using positive and negative values in the bifurcation parameter. In order to hidden the map used to build the pseudo-random series we have used a delay in the generation of time series. These new series when they are mapped xn against xn+1 present a cloud of points unrelated to the logistic map. Finally, the pseudo-random sequences have been tested with the suite of NIST giving satisfactory results for use in stream ciphers.

Age bimodality in the central region of pseudo-bulges in S0 galaxies

Science.gov (United States)

Mishra, Preetish K.; Barway, Sudhanshu; Wadadekar, Yogesh

2017-11-01

We present evidence for bimodal stellar age distribution of pseudo-bulges of S0 galaxies as probed by the Dn(4000) index. We do not observe any bimodality in age distribution for pseudo-bulges in spiral galaxies. Our sample is flux limited and contains 2067 S0 and 2630 spiral galaxies drawn from the Sloan Digital Sky Survey. We identify pseudo-bulges in S0 and spiral galaxies, based on the position of the bulge on the Kormendy diagram and their central velocity dispersion. Dividing the pseudo-bulges of S0 galaxies into those containing old and young stellar populations, we study the connection between global star formation and pseudo-bulge age on the u - r colour-mass diagram. We find that most old pseudo-bulges are hosted by passive galaxies while majority of young bulges are hosted by galaxies that are star forming. Dividing our sample of S0 galaxies into early-type S0s and S0/a galaxies, we find that old pseudo-bulges are mainly hosted by early-type S0 galaxies while most of the pseudo-bulges in S0/a galaxies are young. We speculate that morphology plays a strong role in quenching of star formation in the disc of these S0 galaxies, which stops the growth of pseudo-bulges, giving rise to old pseudo-bulges and the observed age bimodality.

Poly[dimethanolbis[μ-5-(3-pyridyltetrazolato-κ2N2:N5]copper(II

Directory of Open Access Journals (Sweden)

Xiao-Hong Wei

2010-05-01

Full Text Available In the crystal structure of the title complex, [Cu(C6H4N52(CH3OH2]n, the CuII cation lies on an inversion center and is coordinated by four 5-(3-pyridyltetrazolate anions and two methanol molecules in an elongated distorted CuN4O2 octahedral geometry. Each 5-(3-pyridyltetrazolate anion bridges two CuII cations, forming a two-dimensional polymeric complex with (4,4 network topology. In the crystal structure, the two-dimensional layers are connected by intermolecular O—H...N hydrogen bonding, forming a three-dimensional supramolecular architecture.

Diaquabis[5-(2-pyridyltetrazolato-κ2N1,N5]iron(II

Directory of Open Access Journals (Sweden)

Min Hu

2009-04-01

Full Text Available The title complex, [Fe(C6H4N52(H2O2], was synthesized by the reaction of ferrous sulfate with 5-(2-pyridyl-2H-tetrazole (HL. The FeII atom, located on a crystallographic center of inversion, is coordinated by four N-atom donors from two planar trans-related deprotonated L ligands and two O atoms from two axial water molecules in a distorted octahedral geometry. The FeII mononuclear units are further connected by intermolecular O—H...N and C—H...O hydrogen-bonding interactions, forming a three-dimensional framework.

Tris(1,10-phenanthroline-κ2N,N′zinc(II chloride 2-phenyl-4-selenazole-5-carboxylate decahydrate

Directory of Open Access Journals (Sweden)

Jin-Bei Shen

2011-02-01

Full Text Available The asymmetric unit of the title salt, [Zn(C12H8N23](C10H6NO2SeCl·10H2O, contains a [Zn(phen3]2+ cation (phen is 1,10-phenanthroline, uncoordinated chloride and 2-phenyl-4-selenazole-5-carboxylate anions and ten uncoordinated water molecules. The central ZnII ion is six-coordinated by six N atoms from three phen ligands in a distorted octahedral geometry. An extensive O—H...O, O—H...N and O—H...Cl hydrogen-bonding network stabilizes the crystal structure.

Bis(2,2′-bipyridyl-κ2N,N′(sulfato-κ2O,O′cobalt(II ethane-1,2-diol monosolvate

Directory of Open Access Journals (Sweden)

Lin Chen

2011-01-01

Full Text Available The title compound, [Co(SO4(C10H8N22]·C2H6O2, has the Co2+ ion in a distorted octahedral CoN4O2 coordination geometry. A twofold rotation axis passes through the Co and S atoms, and through the mid-point of the C—C bond of the ethanediol molecule. In the crystal, the [CoSO4(C10H8N22] and C2H6O2 units are held together by a pair of O—H...O hydrogen bonds.

[2,6-Difluoro-3-(pyridin-2-yl-κNpyridin-4-yl-κC4](pentane-2,4-dionato-κ2O,O′iridium(III

Directory of Open Access Journals (Sweden)

Kaijun Luo

2013-11-01

Full Text Available The title compound, [Ir(C10H5F2N22(C5H7O2], has a distorted octahedral coordination geometry around the IrIII atom, retaining the cis-C,C/trans-N,N chelate disposition in two 2,6-difluoro-3-(pyridin-2-yl-κNpyridin-4-yl ligands which are nearly mutually perpendicular [dihedral angle = 82.75 (15°]. The molecular structure is stabilized by weak C—H...O and C—H...F hydrogen-bond interactions. The crystal structure is stabilized by π–π stacking interactions (centroid–centroid distance = 3.951 Å.

Diaquabis[2-(2-hydroxyethylpyridine-κ2N,O]cobalt(II dichloride

Directory of Open Access Journals (Sweden)

Hocine Merazig

2013-08-01

Full Text Available In the title salt, [Co(C7H9NO2(H2O2]Cl2, the CoII cation, located on an inversion center, is N,O-chelated by two hydroxyethylpyridine ligands and coordinated by two water molecules in a distorted O4N2 octahedral geometry. In the crystal, the Cl− anions link with the complex cations via O—H...Cl hydrogen bonds, forming a three-dimensional supramolecular architecture. π–π stacking is observed between the pyridine rings of adjacent molecules [centroid–centroid distance = 3.5810 (11 Å].

Structural Analysis of the Active Site Geometry of N5-Carboxyaminoimidazole Ribonucleotide Synthetase from Escherichia coli

International Nuclear Information System (INIS)

Thoden, James B.; Holden, Hazel M.; Firestine, Steven M.

2008-01-01

N 5 -Carboxyaminoimidazole ribonucleotide synthetase (N 5 -CAIR synthetase) converts 5-aminoimidazole ribonucleotide (AIR), MgATP, and bicarbonate into N 5 -CAIR, MgADP, and P i . The enzyme is required for de novo purine biosynthesis in microbes yet is not found in humans suggesting that it represents an ideal and unexplored target for antimicrobial drug design. Here we report the X-ray structures of N 5 -CAIR synthetase from Escherichia coli with either MgATP or MgADP/P i bound in the active site cleft. These structures, determined to 1.6-(angstrom) resolution, provide detailed information regarding the active site geometry before and after ATP hydrolysis. In both structures, two magnesium ions are observed. Each of these is octahedrally coordinated, and the carboxylate side chain of Glu238 bridges them. For the structure of the MgADP/P i complex, crystals were grown in the presence of AIR and MgATP. No electron density was observed for AIR, and the electron density corresponding to the nucleotide clearly revealed the presence of ADP and P i rather than ATP. The bound P i shifts by approximately 3 (angstrom) relative to the γ-phosphoryl group of ATP and forms electrostatic interactions with the side chains of Arg242 and His244. Since the reaction mechanism of N 5 -CAIR synthetase is believed to proceed via a carboxyphosphate intermediate, we propose that the location of the inorganic phosphate represents the binding site for stabilization of this reactive species. Using the information derived from the two structures reported here, coupled with molecular modeling, we propose a catalytic mechanism for N 5 -CAIR synthetase.

Desempenho coordenativo de crianças: construção de cartas percentílicas baseadas no método LMS de Cole e Green Motor coordination of children: construction of centiles charts with LMS method by Cole and Green

Directory of Open Access Journals (Sweden)

Raquel Nichele de Chaves

2013-03-01

Full Text Available Os propósitos do estudo foram: 1 apresentar valores de referência percentílica às quatro provas da bateria de testes KTK; 2 comparar o desempenho coordenativo entre crianças vouzelenses e de outros estudos do país e exterior; e 3 apresentar pseudo-curvas de velocidade para cada prova. Foram avaliadas 811 crianças com idades entre os seis e os 10 anos. O desempenho coordenativo foi estimado por meio da bateria KTK. Cartas percentílicas e pseudo-curvas de velocidade foram construídas com base no método LMS, implementado no "software" LMSchartmarker Pro versão 2.54. Os valores de referência percentílicas expressam forte variabilidade interindividual do desempenho coordenativo. Em geral, os valores médios vouzelenses são inferiores aos belgas e alemães. O comportamento do percentil 50 das quatro provas do KTK é similar entre Vouzela, Peru e Açores. As pseudo-curvas de velocidade sugerem especificidade em cada prova e sexo, bem como diminuição dos ganhos coordenativos ao longo da idade.The purposes of this study were 1 to construct reference values to KTK test battery; 2 to compare Vouzela children’s motor coordination with those from other Portuguese sites and international references; 3 to present pseudo-velocity curves for each KTK test. The sample comprises 811 children aged six to 11 years. Motor coordination was assessed with the four tests of the KTK Battery. Centile charts were constructed using the LMS method implemented in LMSchartmarker Pro software. Pervasive interindividual differences were noted in all coordination tests. Mean values of Vouzela children’s motor coordination were lower than German and Belgian samples. 50th percentile was similar among Vouzela, Peruvian and Azorean samples. Pseudo-velocity curves suggested a marked specificity to each test and sex, as well as decreasing of the coordinative gains per year.

A unified free-form representation applied to the shape optimization of the hohlraum with octahedral 6 laser entrance holes

International Nuclear Information System (INIS)

Jiang, Shaoen; Ding, Yongkun; Huang, Yunbao; Li, Haiyan; Jing, Longfei; Huang, Tianxuan

2016-01-01

The hohlraum is very crucial for indirect laser driven Inertial Confinement Fusion. Usually, its shape is designed as sphere, cylinder, or rugby with some kind of fixed functions, such as ellipse or parabola. Recently, a spherical hohlraum with octahedral 6 laser entrance holes (LEHs) has been presented with high flux symmetry [Lan et al., Phys. Plasmas 21, 010704 (2014); 21, 052704 (2014)]. However, there is only one shape parameter, i.e., the hohlraum to capsule radius ratio, being optimized. In this paper, we build the hohlraum with octahedral 6LEHs with a unified free-form representation, in which, by varying additional shape parameters: (1) available hohlraum shapes can be uniformly and accurately represented, (2) it can be used to understand why the spherical hohlraum has higher flux symmetry, (3) it allows us to obtain a feasible shape design field satisfying flux symmetry constraints, and (4) a synthetically optimized hohlraum can be obtained with a tradeoff of flux symmetry and other hohlraum performance. Finally, the hohlraum with octahedral 6LEHs is modeled, analyzed, and then optimized based on the unified free-form representation. The results show that a feasible shape design field with flux asymmetry no more than 1% can be obtained, and over the feasible design field, the spherical hohlraum is validated to have the highest flux symmetry, and a synthetically optimal hohlraum can be found with closing flux symmetry but larger volume between laser spots and centrally located capsule

A unified free-form representation applied to the shape optimization of the hohlraum with octahedral 6 laser entrance holes

Energy Technology Data Exchange (ETDEWEB)

Jiang, Shaoen; Ding, Yongkun [Laser Fusion Research Center, China Academy of Engineering Physics, Mianyang 621900 (China); Center for Applied Physics and Technology, Peking University, Beijing 100871 (China); Huang, Yunbao, E-mail: Huangyblhy@gmail.com, E-mail: scmyking-2008@163.com; Li, Haiyan [Key Laboratory of Computer Integrated Manufacturing System, Guangdong University of Technology, Guangzhou 510006 (China); Jing, Longfei, E-mail: Huangyblhy@gmail.com, E-mail: scmyking-2008@163.com; Huang, Tianxuan [Laser Fusion Research Center, China Academy of Engineering Physics, Mianyang 621900 (China)

2016-01-15

The hohlraum is very crucial for indirect laser driven Inertial Confinement Fusion. Usually, its shape is designed as sphere, cylinder, or rugby with some kind of fixed functions, such as ellipse or parabola. Recently, a spherical hohlraum with octahedral 6 laser entrance holes (LEHs) has been presented with high flux symmetry [Lan et al., Phys. Plasmas 21, 010704 (2014); 21, 052704 (2014)]. However, there is only one shape parameter, i.e., the hohlraum to capsule radius ratio, being optimized. In this paper, we build the hohlraum with octahedral 6LEHs with a unified free-form representation, in which, by varying additional shape parameters: (1) available hohlraum shapes can be uniformly and accurately represented, (2) it can be used to understand why the spherical hohlraum has higher flux symmetry, (3) it allows us to obtain a feasible shape design field satisfying flux symmetry constraints, and (4) a synthetically optimized hohlraum can be obtained with a tradeoff of flux symmetry and other hohlraum performance. Finally, the hohlraum with octahedral 6LEHs is modeled, analyzed, and then optimized based on the unified free-form representation. The results show that a feasible shape design field with flux asymmetry no more than 1% can be obtained, and over the feasible design field, the spherical hohlraum is validated to have the highest flux symmetry, and a synthetically optimal hohlraum can be found with closing flux symmetry but larger volume between laser spots and centrally located capsule.

AN ENCODING METHOD FOR COMPRESSING GEOGRAPHICAL COORDINATES IN 3D SPACE

Directory of Open Access Journals (Sweden)

C. Qian

2017-09-01

Full Text Available This paper proposed an encoding method for compressing geographical coordinates in 3D space. By the way of reducing the length of geographical coordinates, it helps to lessen the storage size of geometry information. In addition, the encoding algorithm subdivides the whole space according to octree rules, which enables progressive transmission and loading. Three main steps are included in this method: (1 subdividing the whole 3D geographic space based on octree structure, (2 resampling all the vertices in 3D models, (3 encoding the coordinates of vertices with a combination of Cube Index Code (CIC and Geometry Code. A series of geographical 3D models were applied to evaluate the encoding method. The results showed that this method reduced the storage size of most test data by 90 % or even more under the condition of a speed of encoding and decoding. In conclusion, this method achieved a remarkable compression rate in vertex bit size with a steerable precision loss. It shall be of positive meaning to the web 3d map storing and transmission.

A case of Pseudo-Bartter syndrome

International Nuclear Information System (INIS)

Yang, Ik; Choi, Bo Whan; Lee, Yul; Chung, Soo Young

1994-01-01

Pseudo-Bartter Syndrome is a rare medical disease of the kidney characterized by normal blood pressure, hypokalemic metabolic alkalosis, hyperreninemia and hyperaldosteronism with drug history of diuretics. We report US, CT and MRI findings of a patients with clinically proved Pseudo-Bartter syndrome. The patient was a 37 year old woman with a history of long term ingestion of the diuretics(furosemide) for 20 years. Renal US revealed hyperechoic renal medulla at both kidneys. The resistive index(RI), calculated from the duplex doppler waveform is 0.61. Unenhanced CT revealed faint high attenuation along the medulla. T1-weighted MRI revealed indistinct corticomedullary differentiation

A case of Pseudo-Bartter syndrome

Energy Technology Data Exchange (ETDEWEB)

Yang, Ik; Choi, Bo Whan; Lee, Yul; Chung, Soo Young [College of Medicine, Hallym University, Seoul (Korea, Republic of)

1994-10-15

Pseudo-Bartter Syndrome is a rare medical disease of the kidney characterized by normal blood pressure, hypokalemic metabolic alkalosis, hyperreninemia and hyperaldosteronism with drug history of diuretics. We report US, CT and MRI findings of a patients with clinically proved Pseudo-Bartter syndrome. The patient was a 37 year old woman with a history of long term ingestion of the diuretics(furosemide) for 20 years. Renal US revealed hyperechoic renal medulla at both kidneys. The resistive index(RI), calculated from the duplex doppler waveform is 0.61. Unenhanced CT revealed faint high attenuation along the medulla. T1-weighted MRI revealed indistinct corticomedullary differentiation.

Unusual Coordination Behavior of Cr3+ in Microporous Aluminophosphates

NARCIS (Netherlands)

Beale, AM; Grandjean, D; Kornatowski, J; Glatzel, P; de Groot, FMF; Weckhuysen, BM

2006-01-01

A CrAPO-5 molecular sieve has been investigated with X-ray absorption spectroscopy (EXAFS-XANES) as dehydrated material and after loading with water and ammonia to unravel the coordination geometries of Cr3+ in the framework of a microporous crystalline aluminophosphate, more particularly of the

Adsorptive effects of di-tri-octahedral smectite on Clostridium perfringens alpha, beta, and beta-2 exotoxins and equine colostral antibodies.

Science.gov (United States)

Lawler, Jacquelin Boggs; Hassel, Diana M; Magnuson, Roberta J; Hill, Ashley E; McCue, Patrick M; Traub-Dargatz, Josie L

2008-02-01

To determine the adsorptive capability of di-tri-octahedral smectite (DTOS) on Clostridium perfringens alpha, beta, and beta-2 exotoxins and equine colostral antibodies. 3 C perfringens exotoxins and 9 colostral samples. Alpha, beta, and beta-2 exotoxins were individually co-incubated with serial dilutions of DTOS or bismuth subsalicylate, and the amount of toxin remaining after incubation was determined via toxin-specific ELISAs. Colostral samples from healthy mares were individually co-incubated with serial dilutions of DTOS, and colostral IgG concentrations were determined via single radial immunodiffusion assay. Di-tri-octahedral smectite decreased the amount of each C perfringens exotoxin in co-incubated samples in a dose-dependent manner and was more effective than bismuth subsalicylate at reducing exotoxins in vitro. Decreases in the concentration of IgG were detected in samples of colostrum that were combined with DTOS at 1:4 through 1:16 dilutions, whereas no significant decrease was evident with DTOS at the 1:32 dilution. Di-tri-octahedral smectite effectively adsorbed C perfringens exotoxins in vitro and had a dose-dependent effect on the availability of equine colostral antibodies. Results suggested that DTOS may be an appropriate adjunctive treatment in the management of neonatal clostridiosis in horses. In vivo studies are necessary to fully assess the clinical efficacy of DTOS treatment.

Surfactant-free synthesis of octahedral ZnO/ZnFe2O4 heterostructure with ultrahigh and selective adsorption capacity of malachite green

Science.gov (United States)

Liu, Jue; Zeng, Min; Yu, Ronghai

2016-05-01

A new octahedral ZnO/ZnFe2O4 heterostructure has been fabricated through a facile surfactant-free solvothermal method followed by thermal treatment. It exhibits a record-high adsorption capacity (up to 4983.0 mg·g-1) of malachite green (MG), which is a potentially harmful dye in prevalence and should be removed from wastewater and other aqueous solutions before discharging into the environment. The octahedral ZnO/ZnFe2O4 heterostructure also demonstrates strong selective adsorption towards MG from two kinds of mixed solutions: MG/methyl orange (MO) and MG/rhodamine B (RhB) mixtures, indicating its promise in water treatment.

Crystal structure of tetraaquabis(8-chloro-9,10-dioxo-9,10-dihydroanthracene-1-carboxylato-κO1cobalt(II dihydrate

Directory of Open Access Journals (Sweden)

Wen-Juan Cai

2014-10-01

Full Text Available In the title complex, [Co(C15H6ClO42(H2O4]·2H2O, the CoII ion is bound by two carboxylate O atoms of two 5-chloro-9,10-anthraquinone-1-carboxylate anions and four water O atoms in a trans conformation, forming an irregular octahedral coordination geometry. This arrangement is stabilized by intramolecular O—H...O hydrogen bonds between water and carboxylate. Further O—H...O hydrogen bonds between coordinating and non-coordinating water and carboxylate produce layers of molecules that extend parallel to (001. The organic ligands project above and below the plane. Those ligands of adjacent planes are interdigitated and there are π–π interactions between them with centroid–centroid distances of 3.552 (2 and 3.767 (2 Å that generate a three-dimensional supramolecular structure.

Intestinal sclerosis with pseudo-obstruction in three dogs.

Science.gov (United States)

Moore, R; Carpenter, J

1984-04-01

Intestinal sclerosis causing chronic intestinal pseudo-obstruction was diagnosed in 3 dogs. The pseudo-obstruction was characterized by vomiting and weight loss of 2 weeks' to 3 months' duration. A patent intestinal lumen was determined by contrast radiography and verified at surgery. Intestinal biopsy revealed diffuse atrophy, fibrosis, and mononuclear cell infiltration of the tunica muscularis. Each dog was euthanatized because of a progressive, deteriorating clinical course.

Molecular geometries and relative stabilities of titanium oxide and gold-titanium oxide clusters

Energy Technology Data Exchange (ETDEWEB)

Hudson, Rohan J.; Falcinella, Alexander; Metha, Gregory F., E-mail: greg.metha@adelaide.edu.au

2016-09-30

Titanium oxide and gold-titanium oxide clusters of stoichiometry M{sub x}O{sub y} (M{sub x} = Ti{sub 3}, Ti{sub 4} & AuTi{sub 3}; y = 0 − (2x + 2)) have been investigated using density functional theory. Geometries of determined global energy minimum structures are reported and other isomers predicted up to 0.5 eV higher in energy. The Ti{sub 3}O{sub n} geometries build upon a triangular Ti{sub 3} motif, while Ti{sub 4}O{sub n} stoichiometries template upon a pseudo-tetrahedral Ti{sub 4} structure. Addition of a gold atom to the Ti{sub 3}O{sub n} series does not significantly alter the cluster geometry, with the gold atom preferentially binding to titanium atoms over oxygen atoms. Adiabatic ionization energies, electron affinities and HOMO/LUMO energies increase in magnitude with increasing oxygenation. The HOMO-LUMO energy gaps reach the bulk anatase band gap energy at stoichiometry (Au)Ti{sub m}O{sub 2m−1}, and increase above this upon further oxygen addition. The most stable structural moieties are found to be a cage-like, C{sub 3v} symmetric Ti{sub 4}O{sub 6/7} geometry and a Ti{sub 3}O{sub 6} structure with an η{sup 3}-bound oxygen atom.

Three-dimensional digital tomosynthesis iterative reconstruction, artifact reduction and alternative acquisition geometry

CERN Document Server

Levakhina, Yulia

2014-01-01

Yulia Levakhina gives an introduction to the major challenges of image reconstruction in Digital Tomosynthesis (DT), particularly to the connection of the reconstruction problem with the incompleteness of the DT dataset. The author discusses the factors which cause the formation of limited angle artifacts and proposes how to account for them in order to improve image quality and axial resolution of modern DT. The addressed methods include a weighted non-linear back projection scheme for algebraic reconstruction and?novel dual-axis acquisition geometry. All discussed algorithms and methods are supplemented by detailed illustrations, hints for practical implementation, pseudo-code, simulation results and real patient case examples.

Neutrosophic Regular Filters and Fuzzy Regular Filters in Pseudo-BCI Algebras

Directory of Open Access Journals (Sweden)

Xiaohong Zhang

2017-09-01

Full Text Available Neutrosophic set is a new mathematical tool for handling problems involving imprecise, indeterminacy and inconsistent data. Pseudo-BCI algebra is a kind of non-classical logic algebra in close connection with various non-commutative fuzzy logics. Recently, we applied neutrosophic set theory to pseudo-BCI algebras. In this paper, we study neutrosophic filters in pseudo-BCI algebras.

Application of the entropy generation minimization method to a solar heat exchanger: A pseudo-optimization design process based on the analysis of the local entropy generation maps

International Nuclear Information System (INIS)

Giangaspero, Giorgio; Sciubba, Enrico

2013-01-01

This paper presents an application of the entropy generation minimization method to the pseudo-optimization of the configuration of the heat exchange surfaces in a Solar Rooftile. An initial “standard” commercial configuration is gradually improved by introducing design changes aimed at the reduction of the thermodynamic losses due to heat transfer and fluid friction. Different geometries (pins, fins and others) are analysed with a commercial CFD (Computational Fluid Dynamics) code that also computes the local entropy generation rate. The design improvement process is carried out on the basis of a careful analysis of the local entropy generation maps and the rationale behind each step of the process is discussed in this perspective. The results are compared with other entropy generation minimization techniques available in the recent technical literature. It is found that the geometry with pin-fins has the best performance among the tested ones, and that the optimal pin array shape parameters (pitch and span) can be determined by a critical analysis of the integrated and local entropy maps and of the temperature contours. - Highlights: ► An entropy generation minimization method is applied to a solar heat exchanger. ► The approach is heuristic and leads to a pseudo-optimization process with CFD as main tool. ► The process is based on the evaluation of the local entropy generation maps. ► The geometry with pin-fins in general outperforms all other configurations. ► The entropy maps and temperature contours can be used to determine the optimal pin array design parameters

Pseudo-stochastic signal characterization in wavelet-domain

International Nuclear Information System (INIS)

Zaytsev, Kirill I; Zhirnov, Andrei A; Alekhnovich, Valentin I; Yurchenko, Stanislav O

2015-01-01

In this paper we present the method for fast and accurate characterization of pseudo-stochastic signals, which contain a large number of similar but randomly-located fragments. This method allows estimating the statistical characteristics of pseudo-stochastic signal, and it is based on digital signal processing in wavelet-domain. Continuous wavelet transform and the criterion for wavelet scale power density are utilized. We are experimentally implementing this method for the purpose of sand granulometry, and we are estimating the statistical parameters of test sand fractions

Application of dynamic pseudo fission products and actinides for accurate burnup calculations

Energy Technology Data Exchange (ETDEWEB)

Hoogenboom, J.E.; Leege, P.F.A. de [Technische Univ. Delft (Netherlands). Interfacultair Reactor Inst.; Kloosterman, J.L.

1996-09-01

The introduction of pseudo fission products for accurate fine-group spectrum calculations during burnup is discussed. The calculation of the density of the pseudo nuclides is done before each spectrum calculation from the actual densities and their cross sections of all nuclides to be lumped into a pseudo fission product. As there are also many actinides formed in the fuel during its life cycle, a pseudo actinide with fission cross section is also introduced. From a realistic burnup calculation it is demonstrated that only a few fission products and actinides need to be included explicitly in a spectrum calculation. All other fission products and actinides can be accurately represented in the pseudo nuclides. (author)

Coordination chemistry of technetium as related to nuclear medicine

International Nuclear Information System (INIS)

Srivastava, S.C.; Richards, P.

1982-01-01

Significant advances have been made in the area of technetium coordination chemistry during the last five years. The main driving force behind this recent surge of interest in the field has been due to the practical application of technetium-99m in the rapidly growing speciality of nuclear medicine. Technetium-99 is one of the products of nuclear fission reactions, but it was the development of the molybdenum-99-technetium-99m generator about two decades ago that provided the basis for the development of radiopharmaceuticals routinely used in modern diagnostic applications. The chemistry of this element has proven to be quite rich owing to its multiple oxidation states and variable geometry. This can be attributed to its position in the middle of the periodic table. Diagnostic radiopharmaceuticals comprise predominantly III, IV and V oxidation states of Tc and involve a variety of coordination complexes. Even though the chemistry of Tc has been slow to evolve, recent synthetic advances have provided a more scientific basis for the study of a number of compounds with diverse coordination geometries and structures. Ligands with oxygen, nitrogen and sulfur donor atoms have been utilized to elucidate various aspects of the coordination chemistry of Tc. Single crystal X-ray structural analysis has been extensively used to characterize Tc complexes and thus construct a firm foundation for the study of synthetic and mechanistic aspects of the chemistry of this element. (author)

Electron with arbitrary pseudo-spins in multilayer graphene

Institute of Scientific and Technical Information of China (English)

Worasak Prarokijjak; Bumned Soodchomshom

2015-01-01

Using the low-energy effective Hamiltonian of the ABC-stacked multilayer graphene, the pseudo-spin coupling to real orbital angular momentum of electrons in multilayer graphene is investigated. We show that the electron wave function in N-layer graphene mimics the behavior of a particle with a spin of N × (}/2), where N={1, 2, 3, . . .}. It is said that for N>1 the low-energy effective Hamiltonian for ABC-stacked graphene cannot be used to describe pseudo-spin-1/2 particles. The wave function of electrons in multilayer graphene may behave like fermionic (or bosonic) particle for N being odd (or even). In this paper, we propose a theory of graphene serving as a host material of electrons with arbitrary pseudo-spins tunable by changing the number of graphene layers.

Electron with arbitrary pseudo-spins in multilayer graphene

International Nuclear Information System (INIS)

Prarokijjak Worasak; Soodchomshom Bumned

2015-01-01

Using the low-energy effective Hamiltonian of the ABC-stacked multilayer graphene, the pseudo-spin coupling to real orbital angular momentum of electrons in multilayer graphene is investigated. We show that the electron wave function in N-layer graphene mimics the behavior of a particle with a spin of N × (ħ/2), where N = {1, 2, 3,…}. It is said that for N > 1 the low-energy effective Hamiltonian for ABC-stacked graphene cannot be used to describe pseudo-spin-1/2 particles. The wave function of electrons in multilayer graphene may behave like fermionic (or bosonic) particle for N being odd (or even). In this paper, we propose a theory of graphene serving as a host material of electrons with arbitrary pseudo-spins tunable by changing the number of graphene layers. (paper)

Pseudo-periodic maps and degeneration of Riemann surfaces

CERN Document Server

Matsumoto, Yukio

2011-01-01

The first part of the book studies pseudo-periodic maps of a closed surface of genus greater than or equal to two. This class of homeomorphisms was originally introduced by J. Nielsen in 1944 as an extension of periodic maps. In this book, the conjugacy classes of the (chiral) pseudo-periodic mapping classes are completely classified, and Nielsen’s incomplete classification is corrected. The second part applies the results of the first part to the topology of degeneration of Riemann surfaces. It is shown that the set of topological types of all the singular fibers appearing in one-parameter holomorphic families of Riemann surfaces is in a bijective correspondence with the set of conjugacy classes of the pseudo-periodic maps of negative twists. The correspondence is given by the topological monodromy.

Pseudo-deterministic Algorithms

OpenAIRE

Goldwasser , Shafi

2012-01-01

International audience; In this talk we describe a new type of probabilistic algorithm which we call Bellagio Algorithms: a randomized algorithm which is guaranteed to run in expected polynomial time, and to produce a correct and unique solution with high probability. These algorithms are pseudo-deterministic: they can not be distinguished from deterministic algorithms in polynomial time by a probabilistic polynomial time observer with black box access to the algorithm. We show a necessary an...

Investigation of Pseudo-Active State in Z-Source Inverter

DEFF Research Database (Denmark)

Schaltz, Erik; Oprea, Octavian; Larsen, Lasse

2005-01-01

This paper introduces a new operating state of the Z-source inverter denoted the pseudo-active state. The pseudoactive state is a state that may boost the output voltage of the Zsource inverter to a level higher than expected. The influence of the pseudo-active state is investigated and an equation...

The Effect of Surface Site Ensembles on the Activity and Selectivity of Ethanol Electrooxidation by Octahedral PtNiRh Nanoparticles.

Science.gov (United States)

Erini, Nina; Beermann, Vera; Gocyla, Martin; Gliech, Manuel; Heggen, Marc; Dunin-Borkowski, Rafal E; Strasser, Peter

2017-06-01

Direct ethanol fuel cells are attractive power sources based on a biorenewable, high energy-density fuel. Their efficiency is limited by the lack of active anode materials which catalyze the breaking of the C-C bond coupled to the 12-electron oxidation to CO 2 . We report shape-controlled PtNiRh octahedral ethanol oxidation electrocatalysts with excellent activity and previously unachieved low onset potentials as low as 0.1 V vs. RHE, while being highly selective to complete oxidation to CO 2 . Our comprehensive characterization and in situ electrochemical ATR studies suggest that the formation of a ternary surface site ensemble around the octahedral Pt 3 Ni 1 Rh x nanoparticles plays a crucial mechanistic role for this behavior. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Inverse agonist-like action of cadmium on G-protein-gated inward-rectifier K+ channels

International Nuclear Information System (INIS)

Inanobe, Atsushi; Matsuura, Takanori; Nakagawa, Atsushi; Kurachi, Yoshihisa

2011-01-01

Highlights: → We examined allosteric control of K + channel gating. → We identified a high-affinity site for Cd 2+ to inhibit Kir3.2 activity. → The 6-coordination geometry supports the binding. → Cd 2+ inhibits Kir3.2 by trapping the conformation in the closed state. -- Abstract: The gate at the pore-forming domain of potassium channels is allosterically controlled by a stimulus-sensing domain. Using Cd 2+ as a probe, we examined the structural elements responsible for gating in an inward-rectifier K + channel (Kir3.2). One of four endogenous cysteines facing the cytoplasm contributes to a high-affinity site for inhibition by internal Cd 2+ . Crystal structure of its cytoplasmic domain in complex with Cd 2+ reveals that octahedral coordination geometry supports the high-affinity binding. This mode of action causes the tethering of the N-terminus to CD loop in the stimulus-sensing domain, suggesting that their conformational changes participate in gating and Cd 2+ inhibits Kir3.2 by trapping the conformation in the closed state like 'inverse agonist'.

[μ-N,N′-Bis(2-aminoethylethane-1,2-diamine-κ4N1,N1′:N2,N2′]bis{[N,N′-bis(2-aminoethylethane-1,2-diamine-κ4N,N′,N′′,N′′′]cadmium} tetrakis(perchlorate

Directory of Open Access Journals (Sweden)

Hamid Goudarziafshar

2012-09-01

Full Text Available The centrosymmetric dinuclear cadmium title complex, [Cd2(C6H18N43](ClO44, was obtained by the reaction of N,N′-bis(2-aminoethylethane-1,2-diamine (trien with Cd(NO32·4H2O and sodium perchlorate in methanol. The CdII cation is coordinated by four N atoms of a non-bridging trien ligand and by two N atoms of a bridging trien ligand in a slightly distorted octahedral coordination geometry. The bridging ligand shares another two N atoms with a neighboring symmetry-equivalent CdII cation. The structure displays C—H...O and N—H...O hydrogen bonding. The perchlorate anion is disordered over two sets of sites in a 0.854 (7: 0.146 (7 ratio.

Spectroscopic criteria for identification of nuclear tetrahedral and octahedral symmetries: Illustration on a rare earth nucleus

Science.gov (United States)

Dudek, J.; Curien, D.; Dedes, I.; Mazurek, K.; Tagami, S.; Shimizu, Y. R.; Bhattacharjee, T.

2018-02-01

We formulate criteria for identification of the nuclear tetrahedral and octahedral symmetries and illustrate for the first time their possible realization in a rare earth nucleus 152Sm. We use realistic nuclear mean-field theory calculations with the phenomenological macroscopic-microscopic method, the Gogny-Hartree-Fock-Bogoliubov approach, and general point-group theory considerations to guide the experimental identification method as illustrated on published experimental data. Following group theory the examined symmetries imply the existence of exotic rotational bands on whose properties the spectroscopic identification criteria are based. These bands may contain simultaneously states of even and odd spins, of both parities and parity doublets at well-defined spins. In the exact-symmetry limit those bands involve no E 2 transitions. We show that coexistence of tetrahedral and octahedral deformations is essential when calculating the corresponding energy minima and surrounding barriers, and that it has a characteristic impact on the rotational bands. The symmetries in question imply the existence of long-lived shape isomers and, possibly, new waiting point nuclei—impacting the nucleosynthesis processes in astrophysics—and an existence of 16-fold degenerate particle-hole excitations. Specifically designed experiments which aim at strengthening the identification arguments are briefly discussed.

Perovskite-related Ca(Nb,Ti)O3.33

International Nuclear Information System (INIS)

Guevarra, J.; Smaalen, S. van; Daniels, P.; Rotiroti, N.; Lichtenberg, F.

2005-01-01

Crystals of nominal composition Ca(Nb 0.8 Ti 0.2 )O 3.4 , an n = 5 member of the homologous series A n B n O 3n+2 , have been synthesized by floating-zone melting. The material was found to be multiphase consisting also of the n = 6 type. A good single crystal of this n = 6 type was found and the crystal structure at room temperature was determined by X-ray diffraction using synchrotron radiation. Structure refinements indicate a composition of Ca(Nb 0.76 Ti 0.24 )O 3.33 . The crystal structure is monoclinic P2 1 and consists of slabs of corner-sharing (Nb,Ti)O 6 octahedra interrupted by layers of oxygen atoms. Ca atoms within the slabs are 12-fold coordinated whereas those at the borders show irregular coordination geometries. The octahedral distortion is greatest near the borders of the slabs and least near the middle of the slabs. Ti 4+ preferentially occupy octahedral sites in the middle of slabs. The non-stoichiometry in the refined composition and the insulating character of the material may be explained in terms of extra oxygen, vacancies on the cation sites, or by localization of the electrons in the 4d orbitals of Nb at the borders of slabs. (orig.)

Motivic amplitudes and cluster coordinates

International Nuclear Information System (INIS)

Golden, J.K.; Goncharov, A.B.; Spradlin, M.; Vergu, C.; Volovich, A.

2014-01-01

In this paper we study motivic amplitudes — objects which contain all of the essential mathematical content of scattering amplitudes in planar SYM theory in a completely canonical way, free from the ambiguities inherent in any attempt to choose particular functional representatives. We find that the cluster structure on the kinematic configuration space Conf n (ℙ 3 ) underlies the structure of motivic amplitudes. Specifically, we compute explicitly the coproduct of the two-loop seven-particle MHV motivic amplitude A 7,2 M and find that like the previously known six-particle amplitude, it depends only on certain preferred coordinates known in the mathematics literature as cluster X-coordinates on Conf n (ℙ 3 ). We also find intriguing relations between motivic amplitudes and the geometry of generalized associahedrons, to which cluster coordinates have a natural combinatoric connection. For example, the obstruction to A 7,2 M being expressible in terms of classical polylogarithms is most naturally represented by certain quadrilateral faces of the appropriate associahedron. We also find and prove the first known functional equation for the trilogarithm in which all 40 arguments are cluster X-coordinates of a single algebra. In this respect it is similar to Abel’s 5-term dilogarithm identity

Coordination of {Mo142} Ring to La3+ Provides Elliptical {Mo134La10} Ring with a Variety of Coordination Modes

Directory of Open Access Journals (Sweden)

Eri Ishikawa

2009-12-01

Full Text Available A28-electron reduced C2h-Mo-blue 34Ǻ outer ring diameter circular ring, [Mo142O429H10(H2O49(CH3CO25(C2H5CO2]30- (≡{Mo142(CH3CO25(C2H5CO2} comprising eight carboxylate-coordinated (with disorder {Mo2} linkers and six defect pockets in two inner rings (four and three for each, respectively, reacts with La3+ in aqueous solutions at pH 3.5 to yield a 28-electron reduced elliptical Ci-Mo-blue ring of formula [Mo134O416H20(H2O46{La(H2O5}4{La(H2O7}4{LaCl2(H2O5}2]10- (≡{Mo134La10}, isolated as the Na10[Mo134O416H20(H2O46{La(H2O5}4{La(H2O7}4{LaCl2(H2O5}2]·144 H2O Na+ salt. The elliptical structure of {Mo134La10} showing 36 and 31 Å long and short axes for the outer ring diameters is attributed to four (A-D modes of LaO9/LaO7Cl2 tricapped-trigonal-prismatic coordination (TTP geometries. Two different LaO2(H2O7 and one LaO2(H2O2Cl2 TTP geometries (as A-C modes for each of two inner rings result from the coordination of all three defect pockets of the inner ring for {Mo142(CH3CO25(C2H5CO2}, and two LaO4(H2O5 TTP geometries (as D mode result from the displacement of two (acetate/propionate-coordinated binuclear {Mo2} linkers with La3+ in each inner ring. The isothermal titration calorimetry (ITC of the ring modification from circle to ellipsoid, showing the endothermic reaction of [La3+]/[{Mo142(CH3CO25(C2H5CO2}] = 6/1 with DH = 22 kJ×mol-1, DS = 172 J×K-1×mol-1, DG = −28 kJ×mol-1, and K = 9.9 ´ 104 M-1 at 293 K, leads to the conclusion that the coordination of the defect pockets to La3+ precedes the replacement of the {Mo2} linkers with La3+. 139La- NMR spectrometry of the coordination of {Mo142(CH3CO25(C2H5CO2} ring to La3+ is also discussed.

73Ge, 119Sn and 207Pb: general cooperative effects of single atom ligands on the NMR signals observed in tetrahedral [MXnY4-n] (M = Ge, Sn, Pb; 1 ≤ n ≤ 4; X, Y = Cl, Br, I) coordination compounds of heavier XIV group elements.

Science.gov (United States)

Benedetti, M; De Castro, F; Fanizzi, F P

2017-02-28

An inverse linear relationship between 73 Ge, 119 Sn and 207 Pb NMR chemical shifts and the overall sum of ionic radii of coordinated halido ligands has been discovered in tetrahedral [MX n Y 4-n ] (M = Ge, Sn, Pb; 1 ≤ n ≤ 4; X, Y = Cl, Br, I) coordination compounds. This finding is consistent with a previously reported correlation found in octahedral, pentacoordinate and square planar platinum complexes. The effect of the coordinated halido ligands acting on the metal as shielding conducting rings is therefore confirmed also by 73 Ge, 119 Sn and 207 Pb NMR spectroscopy.

Leonardo and the Pseudo-RCO

OpenAIRE

Wills, Joerg M.

2013-01-01

There are two hypotheses on Leonardo's polyhedron based on the Pseudo-RCO and drawn for Luca Pacioli's book: Leonardo made an error, or: Leonardo draw it with intention, as it is. We give arguments, which support the Intention-hypothesis.

Poly[tetraaqua(μ6-9,10-dioxo-9,10-dihydroanthracene-1,4,5,8-tetracarboxylatodimanganese(II

Directory of Open Access Journals (Sweden)

Rui Xu

2012-07-01

Full Text Available The title complex, [Mn2(C18H4O10(H2O4]n, was synthesized from manganese(II chloride tetrahydrate and 9,10-dioxo-9,10-dihydroanthracene-1,4,5,8-tetracarboxylic acid (H4AQTC in water. The anthraquinone unit is located about a crystallographic center of inversion. Each asymmetric unit therefore contains one MnII atom, two water ligands and one half AQTC4− anion. The MnII atom is coordinated in a distorted octahedral geometry by four O atoms from three AQTC4− ligands and two water O atoms. Two of the carboxylate groups coordinate one MnII atom in a chelating mode, whereas the others each coordinate two MnII atoms. Each AQTC4− tetra-anion therefore coordinates six different MnII ions and, as a result, a three-dimensional coordination polymer is formed. O—H...O hydrogen bonds, some of them bifurcated, between water ligands and neighboring water or anthraquinone ligands are observed in the crystal structure.

Coordinate transformations and matter waves cloaking

International Nuclear Information System (INIS)

Mohammadi, G.R.; Moghaddam, A.G.; Mohammadkhani, R.

2016-01-01

Transformation method provides an efficient tool to control wave propagation inside the materials. Using the coordinate transformation approach, we study invisibility cloaks with sphere, cylinder and ellipsoid structures for electronic waves propagation. The underlying physics behind this investigation is the fact that Schrödinger equation with position dependent mass tensor and potentials has a covariant form which follows the coordinate transformation. Using this technique we obtain the exact spatial form of the mass tensor and potentials for a variety of cloaks with different shapes. - Highlights: • Invisibility cloaks for matter waves with three different geometries. • Exact analytical form of the effective mass tensor and potential. • Analogy between cloaking for quantum mechanical waves with classical electromagnetic waves. • Possible experimental realization in engineered semiconducting structures.

Geometries

CERN Document Server

Sossinsky, A B

2012-01-01

The book is an innovative modern exposition of geometry, or rather, of geometries; it is the first textbook in which Felix Klein's Erlangen Program (the action of transformation groups) is systematically used as the basis for defining various geometries. The course of study presented is dedicated to the proposition that all geometries are created equal--although some, of course, remain more equal than others. The author concentrates on several of the more distinguished and beautiful ones, which include what he terms "toy geometries", the geometries of Platonic bodies, discrete geometries, and classical continuous geometries. The text is based on first-year semester course lectures delivered at the Independent University of Moscow in 2003 and 2006. It is by no means a formal algebraic or analytic treatment of geometric topics, but rather, a highly visual exposition containing upwards of 200 illustrations. The reader is expected to possess a familiarity with elementary Euclidean geometry, albeit those lacking t...

On the Lorentz invariance of bit-string geometry

International Nuclear Information System (INIS)

Noyes, H.P.

1995-09-01

We construct the class of integer-sided triangles and tetrahedra that respectively correspond to two or three discriminately independent bit-strings. In order to specify integer coordinates in this space, we take one vertex of a regular tetrahedron whose common edge length is an even integer as the origin of a line of integer length to the open-quotes pointclose quotes and three integer distances to this open-quotes pointclose quotes from the three remaining vertices of the reference tetrahedron. This - usually chiral - integer coordinate description of bit-string geometry is possible because three discriminately independent bit-strings generate four more; the Hamming measures of these seven strings always allow this geometrical interpretation. On another occasion we intend to prove the rotational invariance of this coordinate description. By identifying the corners of these figures with the positions of recording counters whose clocks are synchronized using the Einstein convention, we define velocities in this space. This suggests that it may be possible to define boosts and discrete Lorentz transformations in a space of integer coordinates. We relate this description to our previous work on measurement accuracy and the discrete ordered calculus of Etter and Kauffman (DOC)

Gram-Scale Synthesis of Highly Active and Durable Octahedral PtNi Nanoparticle Catalysts for Proton Exchange Membrane Fuel Cell

DEFF Research Database (Denmark)

Choi, Juhyuk; Jang, Jue-Hyuk; Roh, Chi-Woo

2018-01-01

for the commercialization of PEMFCs. In this study, we focus on gram-scale synthesis of octahedral PtNi nanoparticles with Pt overlayers (PtNi@Pt) supported on the carbon, resulting in enhanced catalytic activity and durability. Such PtNi@Pt catalysts show high mass activity (1.24 A mgPt−1) at 0.9 V (vs RHE) for the ORR......Proton exchange membrane fuel cells (PEMFC) are regarded as a promising renewable energy source for a future hydrogen energy society. However, highly active and durable catalysts are required for the PEMFCs because of their intrinsic high overpotential at the cathode and operation under the acidic...... condition for oxygen reduction reaction (ORR). Since the discovery of the exceptionally high surface activity of Pt3Ni(111), the octahedral PtNi nanoparticles have been synthesized and tested. Nonetheless, their milligram-scale synthesis method and poor durability make them unsuitable...

Hierarchical Cr_2O_3@OPC composites with octahedral shape for rechargeable nonaqueous lithium-oxygen batteries

International Nuclear Information System (INIS)

Gan, Yongqing; Lai, Yanqing; Zhang, Zhian; Chen, Wei; Du, Ke; Li, Jie

2016-01-01

The development of catalyst materials is the most significant issue that hinders the practical applications of Li-O_2 batteries. Herein we show the design and synthesis of the hierarchical chromic oxide-octahedral porous carbon (Cr_2O_3@OPC) composites catalyst with octahedral shape that derived from Cr-based metal-organic frameworks (MIL-101(Cr)) precursor. When applied as cathode catalysts in rechargeable Li-O_2 batteries, the electrode with Cr_2O_3@OPC composites catalyst exhibits a low charge and discharge over-potential, high discharge capacity and excellent cycling stability. What's more, the electrode with Cr_2O_3@OPC composite shows a discharge capacity up to ∼4800 mAh g_(_c_a_t_a_l_y_s_t _+ _c_a_r_b_o_n_)"−"1 at a current density of 0.1 mA cm"−"2, and exhibits a very stable discharge voltage plateau of 2.7 V and a charge voltage plateau of ∼3.9 V. With the addition of Cr_2O_3@OPC composite, the Li-O_2 batteries can obtain good cycle performance over 50 cycles at a fixed capacity of 800 mAh g_(_c_a_t_a_l_y_s_t _+ _c_a_r_b_o_n_)"−"1. These results indicating that the Cr_2O_3@OPC composite derived from MIL-101(Cr) would be a promising catalyst for Li-O_2 batteries. - Highlights: • The Cr_2O_3@C composites were prepared by the pyrolysis of Cr-MIL-101. • The Cr_2O_3@C composites possess octahedral shape consisted of Cr_2O_3@C nanoparticle. • The Cr_2O_3@C composites have mesoporous structure with large specific area. • The Cr_2O_3@C composites have an excellent intrinsic electrocatalytic activity. • The Cr_2O_3@C electrode exhibits great cycling performance.

Graphical analysis of some pseudo-random number generators

OpenAIRE

Lewis, Peter A. W.

1986-01-01

There exist today many 'good' pseudo-random number generators; the problem is to retrieve them. This document discusses three commonly used pseudo- random number generators, the first being RANDU, a notoriously bad generator, but one which is still occasionally used. The next is the widely used prime modulus, multiplicative congruential generator used in LL-RANDOMII, the Naval Postgraduate School random number package, and the last is the random number generator provided for microcomputers wi...

Pseudo-tumoral hepatic tuberculosis discovered after surgical resection

Directory of Open Access Journals (Sweden)

Miloudi Nizar

2012-02-01

Full Text Available Pseudo-tumoral hepatic tuberculosis is rare. It is characterized by non-specific symptoms and radiological polymorphism. Diagnosis is problematic. This article presents three cases, each clinically different from each other, that illustrate how difficult diagnosis can be. The definitive diagnosis of pseudo-tumoral hepatic tuberculosis was reached on the basis of histological examination of surgical samples. Treatment of the disease based on appropriate anti-tubercular therapy generally gives a positive outcome.

Crystal structure, NMR study, dc-conductivity and dielectric relaxation studies of a new compound [C2H10N2]Cd(SCN2Cl2

Directory of Open Access Journals (Sweden)

Gargouri M.

2012-06-01

Full Text Available The crystal structure, the solid NMR spectroscopy and the complex impedance study have been carried out on [C2H10N2]CdCl2(SCN2. Characterization by single crystal X-ray crystallography shows that the cadmium atoms have à 2N2S2Cl hexa-coordination sphere, exhibiting pseudo-octahedral geometry. The cadmium atoms are bridged by two thiocyanate ions generating 1-D polymeric-chains. These chains are themselves interconnected by means of N-H…Cl(NCS hydrogen bonds originating from the organic cation [(NH32(CH22]2+. 111Cd isotropic chemical shifts span a range of 268ppm. The cadmium atom exhibits multiplets that result from 111Cd-14N spin-spin coupling. Examination of 111Cd and 13C MAS line shapes shows direct measurement of the indirect spin-spin coupling constant 2J(111Cd, 14N = 105Hz and the dipolar coupling constant of 1381Hz . Impedance spectroscopy measurements of [C2H10N2]CdCl2(SCN2 have been studied from 209Hz to 5 MHz over the temperature range 300-370 K. The Cole-Cole (Z” versus Z’ plots are fitted to two equivalent circuits models. The formalism of complex permittivity and impedance were employed to analyze the experimental data. The dc conductivity follows the Arrhenius relation with an activation energy Ea = 0.54 (3 eV.

Pseudo-communication vs Quasi-communication

Directory of Open Access Journals (Sweden)

Елена Константиновна Черничкина

2016-12-01

Full Text Available The article is devoted to the analysis of such specific forms of human interaction as quasi- and pseudo-communication. The authors specify the terms which sometimes are used interchangeably. The aim of the conducted research is to find out and demonstrate existing differences and similarities of these communicative phenomena on the basis of theoretical and empirical analysis of the research material in the Russian and English languages. The authors describe communicative features of these phenomena and consider the reasons for such forms of communication and their increased use at present. The research material is represented fiction extracts, film scripts, jokes, print media, a collection of oral speech records both in Russian and English. The authors make use of the following research methods: definitional analysis (to define the terminology of the research, the method of linguistic observation and introspection (to select the communicative situations, the descriptive-analytical method and the method of comparative analysis (to identify similarities and differences of the target phenomena, and the conversational analysis method (to view productivity and effectiveness of a dialogue, etc. The classification of possible forms of their existence in different discourses is suggested. The authors assume that both pseudo- and quasi-communication are characterized as fictitious forms of human interaction with some noticeable violation of the basic communicative model. Pseudo-communication suffers from the discrepancy of the meaning of a coded and decoded message. The authors put forward the main parameters of scientific classification of it as follows: adequate understanding, intentionality, and the stage of communicative action where the failure takes place. At the same time they stress the necessity to distinguish the cases of pseudo talks from phatic and indirect communication. Quasi-communcation is marked by the lack of a real partner and hence

A note on Lorentz transformation and pseudo-rapidity distributions

International Nuclear Information System (INIS)

Hama, Y.

1980-07-01

It is shown that although rapidity and pseudo-rapidity are almost equivalent variables, their difference may in pratice become quite remarkable. Non Lorentz invariance of pseudo-rapidity distributions may cause appearance of strange effects at first sight, such as deformation of a perfectly symmetric particle distribution into an asymmetric one when going to another frame. (Author) [pt

Synthesis, spectral characterization thermal stability, antimicrobial studies and biodegradation of starch–thiourea based biodegradable polymeric ligand and its coordination complexes with [Mn(II), Co(II), Ni(II), Cu(II), and Zn(II)] metals

OpenAIRE

Nahid Nishat; Ashraf Malik

2016-01-01

A biodegradable polymer was synthesized by the modification reaction of polymeric starch with thiourea which is further modified by transition metals, Mn(II), Co(II), Ni(II), Cu(II) and Zn(II). All the polymeric compounds were characterized by (FT-IR) spectroscopy, 1H NMR spectroscopy, 13C NMR spectroscopy, UV–visible spectra, magnetic moment measurements, thermogravimetric analysis (TGA) and antibacterial activities. Polymer complexes of Mn(II), Co(II) and Ni(II) show octahedral geometry, wh...

Pseudo-Goldstino in Field Theory

International Nuclear Information System (INIS)

Argurio, Riccardo; Komargodski, Zohar; Mariotti, Alberto

2011-01-01

We consider two SUSY-breaking hidden sectors which decouple when their respective couplings to the visible particles are switched off. In such a scenario one expects to find two light fermions: the Goldstino and the pseudo-Goldstino. While the former remains massless in the rigid limit, the latter becomes massive due to radiative effects which we analyze from several different points of view. This analysis is greatly facilitated by a version of the Goldberger-Treiman relation, which allows us to write a universal nonperturbative formula for the mass. We carry out the analysis in detail in the context of gauge mediation, where we find that the pseudo-Goldstino mass is at least around the GeV scale and can be easily at the electroweak range, even in low scale models. This leads to interesting and unconventional possibilities in collider physics and it also has potential applications in cosmology.

1D Cu(II) coordination polymer derived from 2-(2-(2,4-dioxopentan-3-ylidene)hydrazinyl)benzenesulfonate chelator and pyrazine spacer

Science.gov (United States)

Mahmudov, Kamran T.; Haukka, Matti; Sutradhar, Manas; Mizar, Archana; Kopylovich, Maximilian N.; Pombeiro, Armando J. L.

2013-02-01

Reaction of 2-(2-(2,4-dioxopentan-3-ylidene)hydrazinyl)benzenesulfonic acid (H2L) with copper(II) nitrate hydrate in the presence of pyrazine (pz) in methanol affords the coordination polymer [Cu2(μ-L)2(H2O)2(μ-pz)]n (1), where the bidentate pz molecule links two Cu(II) centres of two different dimeric units, giving rise to a one-dimensional chain. The dimeric unit [Cu2(μ-L)2(H2O)2] consists of two distorted octahedral Cu(II) centres connected via oxygen atoms of the sulfo group of the bridging L2- ligand. The extensive hydrogen bonding between the coordinated water and pz molecules leads to the formation of a supramolecular 3D associate. Compound 1 has been characterized by elemental analysis, ESI-MS, IR spectroscopy and single-crystal X-ray diffraction analysis.

Crystal structure of a looped-chain CoII coordination polymer: catena-poly[[bis(nitrato-κOcobalt(II]bis[μ-bis(pyridin-3-ylmethylsulfane-κ2N:N′

Directory of Open Access Journals (Sweden)

Suk-Hee Moon

2017-11-01

Full Text Available The asymmetric unit of the title compound, [Co(NO32(C12H12N2S2]n, contains a bis(pyridin-3-ylmethylsulfane (L ligand, an NO3− anion and half a CoII cation, which lies on an inversion centre. The CoII cation is six-coordinated, being bound to four pyridine N atoms from four symmetry-related L ligands. The remaining coordination sites are occupied by two O atoms from two symmetry-related nitrate anions in a monodentate manner. Thus, the CoII centre adopts a distorted octahedral geometry. Two symmetry-related L ligands are connected by two symmetry-related CoII cations, forming a 20-membered cyclic dimer, in which the CoII atoms are separated by 10.2922 (7 Å. The cyclic dimers are connected to each other by sharing CoII atoms, giving rise to the formation of an infinite looped chain propagating along the [101] direction. Intermolecular C—H...π (H...ring centroid = 2.89 Å interactions between one pair of corresponding L ligands and C—H...O hydrogen bonds between the L ligands and the nitrate anions occur in the looped chain. In the crystal, adjacent looped chains are connected by intermolecular π–π stacking interactions [centroid-to-centroid distance = 3.8859 (14 Å] and C—H...π hydrogen bonds (H...ring centroid = 2.65 Å, leading to the formation of layers parallel to (101. These layers are further connected through C—H...O hydrogen bonds between the layers, resulting in the formation of a three-dimensional supramolecular architecture.

A Repetition Test for Pseudo-Random Number Generators

OpenAIRE

Gil, Manuel; Gonnet, Gaston H.; Petersen, Wesley P.

2017-01-01

A new statistical test for uniform pseudo-random number generators (PRNGs) is presented. The idea is that a sequence of pseudo-random numbers should have numbers reappear with a certain probability. The expectation time that a repetition occurs provides the metric for the test. For linear congruential generators (LCGs) failure can be shown theoretically. Empirical test results for a number of commonly used PRNGs are reported, showing that some PRNGs considered to have good statistical propert...

Zero-Shot Learning by Generating Pseudo Feature Representations

OpenAIRE

Lu, Jiang; Li, Jin; Yan, Ziang; Zhang, Changshui

2017-01-01

Zero-shot learning (ZSL) is a challenging task aiming at recognizing novel classes without any training instances. In this paper we present a simple but high-performance ZSL approach by generating pseudo feature representations (GPFR). Given the dataset of seen classes and side information of unseen classes (e.g. attributes), we synthesize feature-level pseudo representations for novel concepts, which allows us access to the formulation of unseen class predictor. Firstly we design a Joint Att...

Development of a discrete-ordinate approximation of the neutron transport equation for coupled xy-R-geometry

International Nuclear Information System (INIS)

Maertens, H.D.

1982-01-01

The inhomogenious structure of modern heavy water reactor fuel elements result in a strong spacial dependence of the neutron flux. The flux distribution can be calculated in detail by numerical methods, which describe exactly the geometrical heterogeniety and take into account the neutron flux anisotropy by higher transport theoretical approximations. Starting from the discrete ordinate method an approximation of the neutron transport equation has been developed, allowing for a cylindrical representation of the fuel-elements in a rectangular array of rods. The discretisation of the space variables, is based on the finite-difference approximation, defining a rectangular lattice in a two-dimensional cartesian coordinate system, which can be cut and replaced by circular mesh elements of a partially one-dimensional cylindrical coordinate system at arbitrary space points. To couple the two spacial regions the outer circle line of a cylindrical geometry is approximated in the cartesian system by a polygon with n >= 8. A cylindrical geometry is approximated in the cartesian system by a polygon with n>=8. A cylindrical geometry is thus enclosed by a system of two-dimensional rectangular, triangular and trapezoid mesh elements. The directional distribution of the neutron flux is conserved when switching from the xy-system to the cylindrical coordinate system. The angle discretisation by balanced sets of squares (EQsub(n)) allows a simple definition of transfer-coefficients for the redistribution of the neutron flux due to coordinate transformations. The procedure is verified and tested by selected problems. Possible applications and limits are discussed. (orig.) [de

[Elaboration of Pseudo-natural Products Using Artificial In Vitro Biosynthesis Systems].

Science.gov (United States)

Goto, Yuki

2018-01-01

 Peptidic natural products often consist of not only proteinogenic building blocks but also unique non-proteinogenic structures such as macrocyclic scaffolds and N-methylated backbones. Since such non-proteinogenic structures are important structural motifs that contribute to diverse bioactivity, we have proposed that peptides with non-proteinogenic structures should be attractive candidates as artificial bioactive peptides mimicking natural products, or so-called pseudo-natural products. We previously devised an engineered translation system for pseudo-natural peptides, referred to as the flexible in vitro translation (FIT) system. This system enabled "one-pot" synthesis of highly diverse pseudo-natural peptide libraries, which can be rapidly screened by mRNA display technology for the discovery of pseudo-natural peptides with diverse bioactivities.

Pseudo-observations in survival analysis

DEFF Research Database (Denmark)

Andersen, Per Kragh; Perme, Maja Pohar

2010-01-01

-state models, e.g. the competing risks cumulative incidence function. Graphical and numerical methods for assessing goodness-of-fit for hazard regression models and for the Fine-Gray model in competing risks studies based on pseudo-observations are also reviewed. Sensitivity to covariate-dependent censoring...

Generating pseudo test collections for learning to rank scientific articles

NARCIS (Netherlands)

Berendsen, R.; Tsagkias, M.; de Rijke, M.; Meij, E.

2012-01-01

Pseudo test collections are automatically generated to provide training material for learning to rank methods. We propose a method for generating pseudo test collections in the domain of digital libraries, where data is relatively sparse, but comes with rich annotations. Our intuition is that

Regression analysis of censored data using pseudo-observations: An update

DEFF Research Database (Denmark)

Overgaard, Morten; Andersen, Per Kragh; Parner, Erik Thorlund

2015-01-01

competing risks, the restricted mean survival-time function, and the cause-specific lost-lifetime function. The pseudo-observations can be used to assess the effects of covariates on their respective functions at different times by fitting generalized linear models to the pseudo-observations. The updated...

Properties making a chaotic system a good Pseudo Random Number Generator

OpenAIRE

Falcioni, Massimo; Palatella, Luigi; Pigolotti, Simone; Vulpiani, Angelo

2005-01-01

We discuss two properties making a deterministic algorithm suitable to generate a pseudo random sequence of numbers: high value of Kolmogorov-Sinai entropy and high-dimensionality. We propose the multi dimensional Anosov symplectic (cat) map as a Pseudo Random Number Generator. We show what chaotic features of this map are useful for generating Pseudo Random Numbers and investigate numerically which of them survive in the discrete version of the map. Testing and comparisons with other generat...

Moessbauer effect study of oxidation and coordination states of iron in some sodium borate glasse:;

International Nuclear Information System (INIS)

Eissa, N.A.; Sanad, A.M.; Youssef, S.M.; El-Henawii, S.A.; Gomaa, S.Sh.; Mostafa, A.G.

1980-01-01

A structural study of some sodium borate glasses containing iron was carried out applying ME spectroscopy. Both oxidation and coordination states of iron were investigated under the effect of gradual replacing of sodium carbonate by sodium nitrate in the glass batches. The glasses were melted in porcelain crucibles using an electrically heated furnace at 1000+-10 deg C, then were quenched on a steel plate at room temperature (R.T.). The ME source was 20 mCi radioactive Co-57 in chromium. The obtained ME spectra indicated that at lower sodium nitrate content both Fe 2+ and Fe 3+ are present in these glasses. At moderate concentrations some Fe 3+ ions were separated in a crystalline phase and the rest of the iron ions appeared as ferric ions in glassy state. At high sodium nitrate content only Fe 3+ ions in glassy state were detected. The values of the ME parameters for all iron ions indicated that all of them are in the octahedral coordination state. The density measurements confirm the separation of a crystalline phase at moderate sodium nitrate content. (author)

Geometry

CERN Document Server

Prasolov, V V

2015-01-01

This book provides a systematic introduction to various geometries, including Euclidean, affine, projective, spherical, and hyperbolic geometries. Also included is a chapter on infinite-dimensional generalizations of Euclidean and affine geometries. A uniform approach to different geometries, based on Klein's Erlangen Program is suggested, and similarities of various phenomena in all geometries are traced. An important notion of duality of geometric objects is highlighted throughout the book. The authors also include a detailed presentation of the theory of conics and quadrics, including the theory of conics for non-Euclidean geometries. The book contains many beautiful geometric facts and has plenty of problems, most of them with solutions, which nicely supplement the main text. With more than 150 figures illustrating the arguments, the book can be recommended as a textbook for undergraduate and graduate-level courses in geometry.

On pseudo-values for regression analysis in competing risks models

DEFF Research Database (Denmark)

Graw, F; Gerds, Thomas Alexander; Schumacher, M

2009-01-01

For regression on state and transition probabilities in multi-state models Andersen et al. (Biometrika 90:15-27, 2003) propose a technique based on jackknife pseudo-values. In this article we analyze the pseudo-values suggested for competing risks models and prove some conjectures regarding their...

Brane-worlds pseudo-Goldstinos

International Nuclear Information System (INIS)

Benakli, Karim; Moura, Cesar

2008-01-01

We consider a space-time with extra dimensions containing sectors, branes and bulk, that communicate only through gravitational interactions. In each sector, if considered separately, supersymmetry could be spontaneously broken, leading to the appearance of Goldstinos. However, when taken all together, only certain combinations of the latter states turn out to be true 'would-be-Goldstinos', eaten by the gravitinos. The other (orthogonal) combinations, we call pseudo-Goldstinos, remain in the low energy spectrum. We discuss explicitly how this happen in the simplest set-up of five-dimensional space compactified on S 1 /Z 2 . Our results divide into two parts that can be considered separately. First, we build an extension of the bulk five-dimensional supergravity, by a set of new auxiliary fields, that allows coupling it to branes where supersymmetry is spontaneously broken. Second, we discuss in details the super-Higgs mechanism in the R ξ and unitary gauges, in the presence of both of a bulk Scherk-Schwarz mechanism and brane localized F-terms. This leads us to compute the gravitino mass and provide explicit formulae for the pseudo-Goldstinos spectrum

Cobalt(II), nickel(II), copper(II), zinc(II) and hafnium(IV) complexes of N'-(furan-3-ylmethylene)-2-(4-methoxyphenylamino)acetohydrazide.

Science.gov (United States)

Emam, Sanaa M; El-Saied, Fathy A; Abou El-Enein, Saeyda A; El-Shater, Heba A

2009-03-01

Cobalt(II), nickel(II), copper(II), zinc(II) and hafnium(IV) complexes of furan-2-carbaldehyde 4-methoxy-N-anilinoacetohydrazone were synthesized and characterized by elemental and thermal (TG and DTA) analyses, IR, UV-vis and (1)H NMR spectra as well as magnetic moment and molar conductivity. Mononuclear complexes are obtained with 1:1 molar ratio except complexes 3 and 9 which are obtained with 1:2 molar ratios. The IR spectra of ligand and metal complexes reveal various modes of chelation. The ligand behaves as a neutral bidentate one and coordination occurs via the carbonyl oxygen atom and azomethine nitrogen atom. The ligand behaves also as a monobasic tridentate one and coordination occurs through the enolic oxygen atom, azomethine nitrogen atom and the oxygen atom of furan ring. Moreover, the ligand behaves as a neutral tridentate and coordination occurs via the carbonyl oxygen, azomethine nitrogen and furan oxygen atoms as well as a monobasic bidentate and coordination occurs via the enolic oxygen atom and azomethine nitrogen atom. The electronic spectra and magnetic moment measurements reveal that all complexes possess octahedral geometry except the copper complex 10 possesses a square planar geometry. The thermal studies showed the type of water molecules involved in metal complexes as well as the thermal decomposition of some metal complexes.

Pseudo-Scientific Information: Reasons of Spread and Premises of Vitality

Directory of Open Access Journals (Sweden)

Valdas Pruskus

2011-04-01

Full Text Available The phenomenon of pseudo-scientific information, the reasons of its spread and premises of its vitality are discussed in the paper. Pseudo-scientific information is understandable as an attempt to suit a demand, which exists in society, while providing a simple answer to a question, which an individual or society is concerned about, and that answer is not sustained by scientific research. It is showed that the rise and spread of pseudo-scientific information in society are conditioned by objective reasons. Firstly, the lack of information concerning a subject which is significant for society. Secondly, the lack of information for a particular individual (social group concerning a substantial subject. Thirdly, fast spread of scientific and technical inventions and penetration of technological innovations into various spheres of life the understanding of which demands an appropriate informal “processing”, i e it demands provision in an appropriate form, which is partly provided by pseudo-scientific knowledge.The existence of pseudo-scientific information is determined by the fact that it performs important social functions in society. The existence of pseudo-scientific information by official certified scientific information and the fact, that all social groups are affected to a larger or lesser extent, show its ambivalent power and vitality. On the one part, the roots of its vitality lie in the duality of this phenomenon, where opposite things coexist in a strange way – the truth (scientifically verified propositions and speculations which are based on intuition rather than on scientifically verified facts. On the other part, it is maintained by our permanent wish to get an additional and fresher information, though not totally reliable, while seeking to know universally and better the world around us and its phenomena. While meeting this requirement, a pseudo-scientific information stimulates researchers both to enhance their attempts to

Production of bioethanol using agricultural waste: banana pseudo stem

Directory of Open Access Journals (Sweden)

Snehal Ingale

2014-09-01

Full Text Available India is amongst the largest banana (Musa acuminata producing countries and thus banana pseudo stem is commonly available agricultural waste to be used as lignocellulosic substrate. Present study focuses on exploitation of banana pseudo stem as a source for bioethanol production from the sugars released due to different chemical and biological pretreatments. Two fungal strains Aspergillus ellipticus and Aspergillus fumigatus reported to be producing cellulolytic enzymes on sugarcane bagasse were used under co-culture fermentation on banana pseudo stem to degrade holocellulose and facilitate maximum release of reducing sugars. The hydrolysate obtained after alkali and microbial treatments was fermented by Saccharomyces cerevisiae NCIM 3570 to produce ethanol. Fermentation of cellulosic hydrolysate (4.1 g% gave maximum ethanol (17.1 g/L with yield (84% and productivity (0.024 g%/h after 72 h. Some critical aspects of fungal pretreatment for saccharification of cellulosic substrate using A. ellipticus and A. fumigatus for ethanol production by S. cerevisiae NCIM 3570 have been explored in this study. It was observed that pretreated banana pseudo stem can be economically utilized as a cheaper substrate for ethanol production.

MRI-based treatment planning with pseudo CT generated through atlas registration.

Science.gov (United States)

Uh, Jinsoo; Merchant, Thomas E; Li, Yimei; Li, Xingyu; Hua, Chiaho

2014-05-01

To evaluate the feasibility and accuracy of magnetic resonance imaging (MRI)-based treatment planning using pseudo CTs generated through atlas registration. A pseudo CT, providing electron density information for dose calculation, was generated by deforming atlas CT images previously acquired on other patients. The authors tested 4 schemes of synthesizing a pseudo CT from single or multiple deformed atlas images: use of a single arbitrarily selected atlas, arithmetic mean process using 6 atlases, and pattern recognition with Gaussian process (PRGP) using 6 or 12 atlases. The required deformation for atlas CT images was derived from a nonlinear registration of conjugated atlas MR images to that of the patient of interest. The contrasts of atlas MR images were adjusted by histogram matching to reduce the effect of different sets of acquisition parameters. For comparison, the authors also tested a simple scheme assigning the Hounsfield unit of water to the entire patient volume. All pseudo CT generating schemes were applied to 14 patients with common pediatric brain tumors. The image similarity of real patient-specific CT and pseudo CTs constructed by different schemes was compared. Differences in computation times were also calculated. The real CT in the treatment planning system was replaced with the pseudo CT, and the dose distribution was recalculated to determine the difference. The atlas approach generally performed better than assigning a bulk CT number to the entire patient volume. Comparing atlas-based schemes, those using multiple atlases outperformed the single atlas scheme. For multiple atlas schemes, the pseudo CTs were similar to the real CTs (correlation coefficient, 0.787-0.819). The calculated dose distribution was in close agreement with the original dose. Nearly the entire patient volume (98.3%-98.7%) satisfied the criteria of chi-evaluation (pediatric brain tumor patients. The doses calculated from pseudo CTs agreed well with those from real CTs

The reaction of TcCl3(Me2PhP)3 with dithio ligands. Synthesis, characterization and X-ray crystal structures of [TcCl2(Me2PhP)2(Me2dtp)]and [Tc(Me2PhP)(Etxan)3](Me2PhP=dimethylphenylphosphine, Me2dtp-=O,O'-dimethyldithiophosphate, Etxan-=ethylxanthate)

International Nuclear Information System (INIS)

Lorenz, B.; Schmidt, K.; Hiller, W.; Abram, U.; Huebener, R.

1993-01-01

Trichlorotris (dimethylphenylphosphine)technetium(III); [TcCl 3 (Me 2 PhP) 3 ], reacts with dithio ligands to form chelate complexes of different compositions and coordinations geometries. The reaction with ethylxanthate (Etxan - ) yields the diamagnetic seven-coordinate [Tc(Me 2 PhP)(Etxan) 3 ], which crystallizes monoclinic in the space group P2 2 /c with Z = 4 (a = 18.44(5), b = 9.2(1), c = 15.36(6) A, β = 104.3(2) ). The final R value is 0.029. The metal has a pentagonal-bipyramidal environment. With ammonium dimethyldithiophosphate, (NH 4 )Me 2 dtp, [TcCl 3 (Me 2 PhP) 3 ] forms the paramagnetic [TcCl 2 (Me 2 PhP) 2 (Me 2 dtp) in which the technetium atom has a distorted octahedral coordination sphere. The compound crystallizes orthorhombic, space group Pbcn, with Z = 4 (a = 16.20(1), b = 10.445(1), c 14.878(1)). The final R value is 0.031. The chloro ligands are in trans arrangement. (orig.)

Structure of poly[diaqua[μ-1,2-bis(pyridin-4-ylethane-κ2N:N′]bis(μ3-cyclobutane-1,1-dicarboxylato-κ3O,O′:O′′:O′′′dimanganese(II

Directory of Open Access Journals (Sweden)

Do Nam Lee

2015-08-01

Full Text Available In the title compound, [Mn(C6H6O4(C12H12N2(H2O]n, the cyclobutane-1,1-dicarboxylate (cbdc ligands bridge three MnII ions, forming layers parallel to the ac plane. These layers are additionally connected by 1,2-bis(pyridin-4-ylethane ligands to form a three-dimensional polymeric framework. An inversion centre is located at the mid-point of the central C—C bond of the 1,2-bis(pyridin-4-ylethane ligand. The coordination geometry of the MnII ion is distorted octahedral and is built up by four carboxylate O atoms, one water O atom and a pyridyl N atom. The pyridine ligand and the coordinating water molecule are in a trans configuration. One carboxylate group of the cbdc ligand acts as a chelating ligand towards one MnII atom, whereas the second carboxylate group coordinates two different MnII atoms.

A model for pseudo-Dirac neutrinos: leptogenesis and ultra-high energy neutrinos

Energy Technology Data Exchange (ETDEWEB)

Ahn, Y.H. [Center for Theoretical Physics of the Universe, Institute for Basic Science (IBS),Daejeon, 34051 (Korea, Republic of); Kang, Sin Kyu [Insitute for Convergence Fundamental Study, School of Liberal Arts, Seoul-Tech.,Seoul, 01811 (Korea, Republic of); Kim, C.S. [Dept. of Physics and IPAP, Yonsei University,Seoul, 120-749 (Korea, Republic of)

2016-10-18

We propose a model where sterile neutrinos are introduced to make light neutrinos to be pseudo-Dirac particles. It is shown how tiny mass splitting necessary for realizing pseudo-Dirac neutrinos can be achieved. Within the model, we show how leptogenesis can be successfully generated. Motivated by the recent observation of very high energy neutrino events at IceCube, we study a possibility to observe the effects of the pseudo-Dirac property of neutrinos by performing astronomical-scale baseline experiments to uncover the oscillation effects of very tiny mass splitting. We also discuss future prospect to observe the effects of the pseudo-Dirac property of neutrinos at high energy neutrino experiments.

Inflammatory pseudo tumor of the spleen. Radiologic findings

International Nuclear Information System (INIS)

Folgueral, M.; Naranjo, G.; Grasa, J.

1998-01-01

The inflammatory splenic pseudo tumor is an uncommon benign lesion of unknown etiology that usually is detected incidentally in patients being examined for other disorders. We present the ultrasound, computed tomography (CT) and magnetic resonance (MR) findings in two patients (a 56-year-old woman and 67-year-old man) with inflammatory pseudo tumor of the spleen. Ultrasound images of the inflammatory splenic pseudo tumor show a hypoechoic mass with or without calcifications. In CT, the mass presents a low attenuation that is slightly enhanced by intravenous injection of an iodinated contrast medium. MR images show an isointense spleen in T1-weighted spin-echo sequences that is hypointense in T2-weighted sequences. The differential diagnosis should consider other more common splenic masses. but the definitive diagnosis can not be based on imaging methods alone. In the both cases, the final diagnosis was reached after splenectomy and pathological study. (Author) 8 refs

Algebra of pseudo-differential operators over C*-algebra

International Nuclear Information System (INIS)

Mohammad, N.

1982-08-01

Algebras of pseudo-differential operators over C*-algebras are studied for the special case when in Hormander class Ssub(rho,delta)sup(m)(Ω) Ω = Rsup(n); rho = 1, delta = 0, m any real number, and the C*-algebra is infinite dimensional non-commutative. The space B, i.e. the set of A-valued C*-functions in Rsup(n) (or Rsup(n) x Rsup(n)) whose derivatives are all bounded, plays an important role. A denotes C*-algebra. First the operator class Ssub(phi,0)sup(m) is defined, and through it, the class Lsub(1,0)sup(m) of pseudo-differential operators. Then the basic asymptotic expansion theorems concerning adjoint and product of operators of class Ssub(1,0)sup(m) are stated. Finally, proofs are given of L 2 -continuity theorem and the main theorem, which states that algebra of all pseudo-differential operators over C*-algebras is itself C*-algebra

Influence of probe geometry on pitot-probe displacement in supersonic turbulent flow

Science.gov (United States)

Allen, J. M.

1975-01-01

An experiment was conducted to determine the varying effects of six different probe-tip and support-shaft configurations on pitot tube displacement. The study was stimulated by discrepancies between supersonic wind-tunnel tests conducted by Wilson and Young (1949) and Allen (1972). Wilson (1973) had concluded that these discrepancies were caused by differences in probe geometry. It is shown that in fact, no major differences in profiles of streamwise velocity over streamwise velocity at boundary-layer edge vs normal coordinate over boundary-layer total thickness result from geometry. The true cause of the discrepancies, however, remains to be discovered.

Polarized Neutron Diffraction to Probe Local Magnetic Anisotropy of a Low-Spin Fe(III) Complex.

Science.gov (United States)

Ridier, Karl; Mondal, Abhishake; Boilleau, Corentin; Cador, Olivier; Gillon, Béatrice; Chaboussant, Grégory; Le Guennic, Boris; Costuas, Karine; Lescouëzec, Rodrigue

2016-03-14

We have determined by polarized neutron diffraction (PND) the low-temperature molecular magnetic susceptibility tensor of the anisotropic low-spin complex PPh4 [Fe(III) (Tp)(CN)3]⋅H2O. We found the existence of a pronounced molecular easy magnetization axis, almost parallel to the C3 pseudo-axis of the molecule, which also corresponds to a trigonal elongation direction of the octahedral coordination sphere of the Fe(III) ion. The PND results are coherent with electron paramagnetic resonance (EPR) spectroscopy, magnetometry, and ab initio investigations. Through this particular example, we demonstrate the capabilities of PND to provide a unique, direct, and straightforward picture of the magnetic anisotropy and susceptibility tensors, offering a clear-cut way to establish magneto-structural correlations in paramagnetic molecular complexes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

[Pseudo-continent perineal colostomy. Results and techniques].

Science.gov (United States)

Lasser, P; Dubé, P; Guillot, J M; Elias, D

1997-09-01

This prospective study was conducted to assess functional results obtained after pseudo-continent perineal colostomy using the Schmidt procedure. Functional outcome was assessed in 40 patients who had undergone amputation of the rectum for cancer and pseudo-continent perineal colostomy reconstruction between 1989 and 1995 in our institution. The cancer pathology, operative procedure and post-operative care were noted. Morbidity, functional outcome and degree of patient satisfaction were recorded. Mean follow-up was 45 months (18-87) in 100% of the patients. There were no operative deaths. Twenty patients had post-operative complications and 2 patients required early conversion to definitive abdominal colostomy due to severe perineal complications. Function outcome showed normal continence in 4 patients, air incontinence in 23, occasional minimal leakage in 9 and incontinence requiring iliac colostomy in 2. Eighty-six percent of the patients were highly satisfied or satisfied with their continence capacity. Pseudo-continent perineal colostomy is a reliable technique which can be proposed as an alternative to left iliac colostomy after amputation of the rectum for cancer if a rigorous procedure is applied: careful patient selection, informed consent, rigorous surgical procedure, daily life-long irrigation of the colon.

POPULATION DYNAMICS OF PSEUDO-NITZSCHIA SPECIES ...

African Journals Online (AJOL)

nb

current study aimed at assessing the population dynamics of Pseudo-nitzschia ... and to the developing aquaculture industry ... B. Hotel. Pangani Island. Bongoyo Island. Mbudya Island. Msasani Bay ... Salinity values did not show clear trends.

Variability of Pseudo-Nitzschia and Domoic Acid Along the U.S. West Coast

Science.gov (United States)

Wood, S.; Bill, B. D.; Trainer, V. L.

2017-12-01

A massive, destructive harmful algal bloom (HAB) along the U.S. West Coast in 2015 illustrated the threat posed to fisheries, marine mammal survival, and public health by toxigenic diatom Pseudo-nitzschia. Certain species of the genus Pseudo-nitzschia produce the neurotoxin domoic acid (DA), which can cause amnesic shellfish poisoning (ASP) in humans who consume shellfish contaminated with DA. The specific environmental conditions producing toxic algal blooms remain largely unclear. The continued assessment of the abundance and toxicity of Pseudo-nitzschia is used to identify emerging hotspots, investigate the occurrence of Pseudo-nitzschia and DA relative to environmental phenomena such as El Niño and the Blob, and make more robust the data that are incorporated into the HAB early-warning system. Seawater samples collected on NOAA research vessel Bell M. Shimada in May 2017 were analyzed in the laboratory using the following methods: 1. indirect cBASI Enzyme-linked Immunosorbent Assays (ELISAs) to determine DA concentration; 2. light microscopy to determine abundance of Pseudo-nitzschia; and 3. scanning electron microscopy to determine Pseudo-nitzschia species composition at select locations. Results indicated that freshwater plumes can affect the location and abundance of Pseudo-nitzschia at HAB hotspots near Heceta Bank. Future analysis will examine the potential connection between the abundance of toxic species of Pseudo-nitzschia with nutrient and chlorophyll data. This research adds to the time series data needed to determine the relative influence of various drivers of Pseudo-nitzschia blooms, including local factors such as macronutrient concentrations, and climatic influences such as El Niño, La Niña, and the Pacific Decadal Oscillation.

Pseudo-arthrosis repair of a posterior cruciate ligament avulsion fracture.

NARCIS (Netherlands)

Hoogervorst, P.; Gardeniers, J.W.M.; Moret-Wever, S.; Kampen, A. van

2010-01-01

A pseudo-arthrosis repair of a 4-year-old bony avulsion fracture of the PCL using a minimally invasive technique, screw fixation, and bone grafting is reported. The case presented seems to be rather unique due to the fragment size and the approach for pseudo-arthrosis repair. There was a good

Classical An-W-geometry

International Nuclear Information System (INIS)

Gervais, J.L.

1993-01-01

By analyzing the extrinsic geometry of two dimensional surfaces chirally embedded in C P n (the C P n W-surface), we give exact treatments in various aspects of the classical W-geometry in the conformal gauge: First, the basis of tangent and normal vectors are defined at regular points of the surface, such that their infinitesimal displacements are given by connections which coincide with the vector potentials of the (conformal) A n -Toda Lax pair. Since the latter is known to be intrinsically related with the W symmetries, this gives the geometrical meaning of the A n W-Algebra. Second, W-surfaces are put in one-to-one correspondence with solutions of the conformally-reduced WZNW model, which is such that the Toda fields give the Cartan part in the Gauss decomposition of its solutions. Third, the additional variables of the Toda hierarchy are used as coordinates of C P n . This allows us to show that W-transformations may be extended as particular diffeomorphisms of this target-space. Higher-dimensional generalizations of the WZNW equations are derived and related with the Zakharov-Shabat equations of the Toda hierarchy. Fourth, singular points are studied from a global viewpoint, using our earlier observation that W-surfaces may be regarded as instantons. The global indices of the W-geometry, which are written in terms of the Toda fields, are shown to be the instanton numbers for associated mappings of W-surfaces into the Grassmannians. The relation with the singularities of W-surface is derived by combining the Toda equations with the Gauss-Bonnet theorem. (orig.)

Pseudo Random Coins Show More Heads Than Tails

OpenAIRE

Bauke, Heiko; Mertens, Stephan

2003-01-01

Tossing a coin is the most elementary Monte Carlo experiment. In a computer the coin is replaced by a pseudo random number generator. It can be shown analytically and by exact enumerations that popular random number generators are not capable of imitating a fair coin: pseudo random coins show more heads than tails. This bias explains the empirically observed failure of some random number generators in random walk experiments. It can be traced down to the special role of the value zero in the ...

Optical profilometer using laser based conical triangulation for inspection of inner geometry of corroded pipes in cylindrical coordinates

Science.gov (United States)

Buschinelli, Pedro D. V.; Melo, João. Ricardo C.; Albertazzi, Armando; Santos, João. M. C.; Camerini, Claudio S.

2013-04-01

An axis-symmetrical optical laser triangulation system was developed by the authors to measure the inner geometry of long pipes used in the oil industry. It has a special optical configuration able to acquire shape information of the inner geometry of a section of a pipe from a single image frame. A collimated laser beam is pointed to the tip of a 45° conical mirror. The laser light is reflected in such a way that a radial light sheet is formed and intercepts the inner geometry and forms a bright laser line on a section of the inspected pipe. A camera acquires the image of the laser line through a wide angle lens. An odometer-based triggering system is used to shot the camera to acquire a set of equally spaced images at high speed while the device is moved along the pipe's axis. Image processing is done in real-time (between images acquisitions) thanks to the use of parallel computing technology. The measured geometry is analyzed to identify corrosion damages. The measured geometry and results are graphically presented using virtual reality techniques and devices as 3D glasses and head-mounted displays. The paper describes the measurement principles, calibration strategies, laboratory evaluation of the developed device, as well as, a practical example of a corroded pipe used in an industrial gas production plant.

catena-Poly[[[tetraaquazinc(II]-μ-4,4′-bipyridine-κ2N:N′] benzene-1,4-dicarboxylate

Directory of Open Access Journals (Sweden)

Ming-Bo Ruan

2009-07-01

Full Text Available In the title compound, {[Zn(C10H8N2(H2O4](C8H4O4}n, the ZnII atoms, lying on a twofold rotation axis, are bridged by 4,4′-bipyridine ligands, resulting in a linear chain along the b axis. In the chain, the ZnII atom adopts a slightly distorted octahedral coordination geometry involving four water molecules at the equatorial positions. The noncoordinated benzene-1,4-dicarboxylate anion, which is also located on a twofold rotation axis, bridges adjacent chains through O—H...O hydrogen bonds, forming a three-dimensional supramolecular network.

Aquachloridobis[5-(2-pyridyl-1H-tetrazolato-κN1]iron(III

Directory of Open Access Journals (Sweden)

Bo Wang

2009-08-01

Full Text Available The title compound, [Fe(C6H4N52Cl(H2O], was synthesized by hydrothermal reaction of FeCl3 with 2-(1H-tetrazol-5-ylpyridine. The iron(III metal centre exhibits a distorted octahedral coordination geometry provided by four N atoms from two bidentate organic ligands, one water O atom and one chloride anion. The pyridine and tetrazole rings are nearly coplanar [dihedral angles = 4.32 (15 and 5.04 (14°]. In the crystal structure, intermolecular O—H...N hydrogen bonds link the complex molecules into a two-dimensional network parallel to (100.

Hexaaquamagnesium dibromide 5-(pyridinium-3-yltetrazol-1-ide

Directory of Open Access Journals (Sweden)

Xin-Yuan Chen

2011-01-01

Full Text Available In the title compound, [Mg(H2O6]Br2·2C6H5N5, the MgII atom, lying on an inversion center, is coordinated by six water molecules in a distorted octahedral geometry. The pyridine and tetrazole rings in the 5-(pyridinium-3-yltetrazol-1-ide zwitterion are nearly coplanar, twisted from each other by a dihedral angle of 5.70 (1°. The zwitterions, Br anions and complex cations are connected by O—H...Br, O—H...N and N—H...Br hydrogen bonds, leading to the formation of a three-dimensional network.

Synthesis and Crystal Structure Determination of a Nickel(II Complex of an Acyclic Pentadentate (N5 Mono Schiff Base Ligand

Directory of Open Access Journals (Sweden)

R. V. Parish

2001-10-01

Full Text Available The asymmetrical tripodal tetraamine ligand N[(CH23NH2]2[(CH22NH2] (ppe was condensed with 2-acetylpyridine in the presence of nickel(II ion. In ethanolwater solution the reaction stops after the first stage of condensation, and a new nickel(II complex of an acyclic pentadentate (N5 mono Schiff base ligand was obtained. X-ray structure analysis of the resulting complex, [Ni(ppe-py(H2O](ClO42, indicates that condensation with 2-acetylpyridine is at the propylene chain of ppe. The geometry around the nickel ion is distorted octahedral in which the sixth co-ordination group is a solvent molecule.

Piperazine-1,4-diium bis(hexahydroxidoheptaoxidohexaborato-κ3O,O′,O′′cobaltate(II hexahydrate

Directory of Open Access Journals (Sweden)

Nabil Jamai

2014-05-01

Full Text Available In the title hydrate, (C4H12N2[Co{B6O7(OH6}2]·6H2O, both the dication and dianion are generated by crystallographic inversion symmetry. The Co2+ ion in the dianion adopts a fairly regular CoO6 octahedral coordination geometry arising from the two O,O′,O′′-tridentate ligands. In the crystal, the dianions and water molecules are linked by O—H...O hydrogen bonds, generating a framework with large [100] channels, which are occupied by the organic dications. N—H...O and C—H...O hydrogen bonds consolidate the structure.

Electrochemical and spectroscopic studies of tungstencarbonyl complexes containing nitrogen and phosphorous ligands

Directory of Open Access Journals (Sweden)

Haddad Paula S.

2000-01-01

Full Text Available The present work deals with the synthesis, spectroscopic investigation and electrochemical behaviour of the compounds [W(CO4(bipy] (1, [W(CO3(bipy(dppm] (2 and [W(CO3(bipy(dppf] (3, bipy = 2,2'-bipyridine; dppm = bis(diphenylphosphinomethane; dppf = 1,1'-bis(diphenylphosphinoferrocene. The IR and 31P{¹H} NMR spectroscopic data have shown an octahedral coordination geometry for the tungsten atom with the diphosphines acting as monodentate ligands. The electrochemical behaviour of the complexes was investigated by cyclic voltammetry and controlled potential coulometry. Cyclic voltammograms have indicated that the compounds containing diphosphines ligands are more stable towards oxidation than compound (1.

Diaqua{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolato-κ2O,N,N′,O′}manganese(III perchlorate 18-crown-6 hemisolvate monohydrate

Directory of Open Access Journals (Sweden)

Ming-Ming Yu

2009-02-01

Full Text Available In the cation of the title compound, [Mn(C18H18N2O4(H2O2]ClO4·0.5C12H24O6·H2O, the MnIII ion is coordinated by two water O atoms, and two O atoms and two N atoms from the tetradentate 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolate ligand, completing a distorted octahedral geometry. One O atom of the 18-crown-6-ether is disordered over two positions with occupancies of 0.70 (2 and 0.30 (2.

μ-Acetato-κ2O:O′-[7,23-dibenzyl-15,31-dichloro-3,7,11,19,23,27-hexaazatricyclo[27.3.1.113,17]tetratriconta-1(32,2,11,13,15,17(34,18,27,29(33,30-decaene-33,34-diolato-κ10N4,N5,N6,O1,O2:N1,N2,N3,O1,O2]dinickel(II perchlorate acetonitrile disolvate

Directory of Open Access Journals (Sweden)

Juan Kong

2008-01-01

Full Text Available The title complex, [Ni2(C42H46Cl2N6O2(C2H3O2]ClO4·2CH3CN, was synthesized by condensation of 2,6-diformyl-4-chlorophenol with N,N-bis(aminopropylbenzylamine in the presence of NiII ions. The ligand is a 28-membered macrocycle with two identical pendant arms. The coordination geometries of the Ni atoms are both octahedral. The two Ni atoms are bridged by two phenolate O atoms of the macrocyclic ligand and one acetate ligand, with an Ni...Ni distance of 3.147 (4 Å.

Hydrogen solution in tetrahedral or octahedral interstitial sites in Al

International Nuclear Information System (INIS)

Zeng, C.A.; Hu, J.P.; Ouyang, C.Y.

2011-01-01

Highlights: → The physical nature of the site preference for H solution in BCC Al is revealed. → The site preference is result of competition between Al-H bonding interaction and local lattice distortion. → The Al-H bonding interaction lowers the solution energy while the local lattice distortion increases the solution energy. - Abstract: It is reported that H atoms prefer to stay at interstitial (defect) sites with larger space in most metals. However, H atom prefers to occupy tetrahedral interstitial sites (T-site) that provide smaller space than octahedral sites (O-site) in Al. This paper studied the H-Al interactions from first principles calculations. Through analysis of the H-induced electronic states and the local atomic relaxations, we show that H-Al bonding interaction is stronger for T-site H, which is in favor of the solution energy. On the other hand, larger local atomic distortion is observed around the T-site H, which increases the total energy.

A Pseudo Fractional-N Clock Generator with 50% Duty Cycle Output

Science.gov (United States)

Yang, Wei-Bin; Lo, Yu-Lung; Chao, Ting-Sheng

A proposed pseudo fractional-N clock generator with 50% duty cycle output is presented by using the pseudo fractional-N controller for SoC chips and the dynamic frequency scaling applications. The different clock frequencies can be generated with the particular phase combinations of a four-stage voltage-controlled oscillator (VCO). It has been fabricated in a 0.13µm CMOS technology, and work with a supply voltage of 1.2V. According to measured results, the frequency range of the proposed pseudo fractional-N clock generator is from 71.4MHz to 1GHz and the peak-to-peak jitter is less than 5% of the output period. Duty cycle error rates of the output clock frequencies are from 0.8% to 2% and the measured power dissipation of the pseudo fractional-N controller is 146µW at 304MHz.

Complex geometry and quantum string theory

International Nuclear Information System (INIS)

Belavin, A.A.; Knizhnik, V.G.

1986-01-01

Summation over closed oriented surfaces of genus p ≥ 2 (p - loop vacuum amplitudes in boson string theory) in a critical dimensions D=26 is reduced to integration over M p space of complex structures of Riemann surfaces of genus p. The analytic properties of the integration measure as a function of the complex coordinates on M p are studied. It is shown that the measure multiplied by (det Im τ-circumflex) 13 (τ-circumflex is the surface period matrix) is the square of the modulus of a function which is holomorphic on M p and does not vanish anywhere. The function has a second order pole at infinity of compactified space of moduli M p . These properties define the measure uniquely up to a constant multiple and this permits one to set up explicitformulae for p=2,3 in terms of the theta-constants. Power and logarithmic divergences connected with renormalization of the tachyon wave function and of the slope respectively are involved in the theory. Quantum geometry of critical strings turns out to be a complex geometry

Bis(O-n-butyl dithio-carbonato-κS,S')bis-(pyridine-κN)manganese(II).

Science.gov (United States)

Alam, Naveed; Ehsan, Muhammad Ali; Zeller, Matthias; Mazhar, Muhammad; Arifin, Zainudin

2011-08-01

The structure of the title manganese complex, [Mn(C(5)H(9)OS(2))(2)(C(5)H(5)N)(2)] or [Mn(S(2)CO-n-Bu)(2)(C(5)H(5)N)(2)], consists of discrete monomeric entities with Mn(2+) ions located on centres of inversion. The metal atom is coordinated by a six-coordinate trans-N(2)S(4) donor set with the pyridyl N atoms located in the apical positions. The observed slight deviations from octa-hedral geometry are caused by the bite angle of the bidentate κ(2)-S(2)CO-n-Bu ligands [69.48 (1)°]. The O(CH(2))(3)(CH(3)) chains of the O-n-butyl dithio-carbonate units are disordered over two sets of sites with an occupancy ratio of 0.589 (2):0.411 (2).

Poly[di-μ-aqua-diaquabis(μ7-oxalato-κ9O1:O1:O1,O2:O2:O2′:O2′,O1′:O1′calciumdicaesium

Directory of Open Access Journals (Sweden)

Hamza Kherfi

2013-09-01

Full Text Available In the title compound, [CaCs2(C2O42(H2O4]n, the Ca2+ ion, lying on a twofold rotation axis, is coordinated by four O atoms from two oxalate ligands and two bridging water molecules in an octahedral geometry. The Cs+ ion is coordinated by seven O atoms from six oxalate ligands, one bridging water and one terminal water molecule. The oxalate ligand displays a scarce high denticity. The structure contains parallel chain units runnig along [10-1], formed by two edge-sharing Cs polyhedra connected by CsO9 polyhedra connected by a face-sharing CaO6 octahedron. These chains are further linked by the oxalate ligands to build up a three-dimensional framework. O—H...O hydrogen bonds involving the water molecules and the carboxylate O atoms enhance the extended structure.

Geometry and dynamics of a tidally deformed black hole

International Nuclear Information System (INIS)

Poisson, Eric; Vlasov, Igor

2010-01-01

The metric of a nonrotating black hole deformed by a tidal interaction is calculated and expressed as an expansion in the strength of the tidal coupling. The expansion parameter is the inverse length scale R -1 , where R is the radius of curvature of the external spacetime in which the black hole moves. The expansion begins at order R -2 , and it is carried out through order R -4 . The metric is parametrized by a number of tidal multipole moments, which specify the black hole's tidal environment. The tidal moments are freely-specifiable functions of time that are related to the Weyl tensor of the external spacetime. At order R -2 the metric involves the tidal quadrupole moments E ab and B ab . At order R -3 it involves the time derivative of the quadrupole moments and the tidal octupole moments E abc and B abc . At order R -4 the metric involves the second time derivative of the quadrupole moments, the first time derivative of the octupole moments, the tidal hexadecapole moments E abcd and B abcd , and bilinear combinations of the quadrupole moments. The metric is presented in a light-cone coordinate system that possesses a clear geometrical meaning: The advanced-time coordinate v is constant on past light cones that converge toward the black hole; the angles θ and φ are constant on the null generators of each light cone; and the radial coordinate r is an affine parameter on each generator, which decreases as the light cones converge toward the black hole. The coordinates are well-behaved on the black-hole horizon, and they are adjusted so that the coordinate description of the horizon is the same as in the Schwarzschild geometry: r=2M+O(R -5 ). At the order of accuracy maintained in this work, the horizon is a stationary null hypersurface foliated by apparent horizons; it is an isolated horizon in the sense of Ashtekar and Krishnan. As an application of our results we examine the induced geometry and dynamics of the horizon, and calculate the rate at which the

Tensor calculus in polar coordinates using Jacobi polynomials

Science.gov (United States)

Vasil, Geoffrey M.; Burns, Keaton J.; Lecoanet, Daniel; Olver, Sheehan; Brown, Benjamin P.; Oishi, Jeffrey S.

2016-11-01

Spectral methods are an efficient way to solve partial differential equations on domains possessing certain symmetries. The utility of a method depends strongly on the choice of spectral basis. In this paper we describe a set of bases built out of Jacobi polynomials, and associated operators for solving scalar, vector, and tensor partial differential equations in polar coordinates on a unit disk. By construction, the bases satisfy regularity conditions at r = 0 for any tensorial field. The coordinate singularity in a disk is a prototypical case for many coordinate singularities. The work presented here extends to other geometries. The operators represent covariant derivatives, multiplication by azimuthally symmetric functions, and the tensorial relationship between fields. These arise naturally from relations between classical orthogonal polynomials, and form a Heisenberg algebra. Other past work uses more specific polynomial bases for solving equations in polar coordinates. The main innovation in this paper is to use a larger set of possible bases to achieve maximum bandedness of linear operations. We provide a series of applications of the methods, illustrating their ease-of-use and accuracy.

Intrinsic Losses Based on Information Geometry and Their Applications

Directory of Open Access Journals (Sweden)

Yao Rong

2017-08-01

Full Text Available One main interest of information geometry is to study the properties of statistical models that do not depend on the coordinate systems or model parametrization; thus, it may serve as an analytic tool for intrinsic inference in statistics. In this paper, under the framework of Riemannian geometry and dual geometry, we revisit two commonly-used intrinsic losses which are respectively given by the squared Rao distance and the symmetrized Kullback–Leibler divergence (or Jeffreys divergence. For an exponential family endowed with the Fisher metric and α -connections, the two loss functions are uniformly described as the energy difference along an α -geodesic path, for some α ∈ { − 1 , 0 , 1 } . Subsequently, the two intrinsic losses are utilized to develop Bayesian analyses of covariance matrix estimation and range-spread target detection. We provide an intrinsically unbiased covariance estimator, which is verified to be asymptotically efficient in terms of the intrinsic mean square error. The decision rules deduced by the intrinsic Bayesian criterion provide a geometrical justification for the constant false alarm rate detector based on generalized likelihood ratio principle.

Influencia del Pseudo Dionisio en Nicolás de Cusa

Directory of Open Access Journals (Sweden)

Andrés Hubert R

2007-01-01

Full Text Available Nicolás de Cusa (1401-1464 reconoce la influencia del Pseudo Dionisio en su propio pensamiento, especialmente en su teología negativa. Este trabajo busca mostrar esta influencia en el libro referencia del Cusano: el De Docta Ignorantia (la Docta Ignorancia. Esta obra consta de 3 partes. Solo en la primera parte, Nicolás sigue de cerca las ideas del Pseudo Dionisio y solo en ella lo cita. En las demás, aunque se nota la influencia, nuestro autor se siente más libre: las fundaciones están firmes, el constructor puede construir libremente. Para probar esta tesis, se toman dos ejemplos: el tema de las tinieblas y la coincidencia de los opuestos. Este ejercicio permite conocer cómo y por qué se recibió al Pseudo Dionisio en la historia de la teología. Permite también profundizar el sentido de la teología de Nicolás de CusaThe reflections of Nicolas of Cusa (1401-1464 recognise the influence of Pseudo Dyonisius, particularly in his negative theology. The present study shows this influence on Nicolas' most important book: the De Docta Ignorantia (the Learned Ignorance. The book is divided into three parts and it is in the first part that Nicolas directly pursues the ideas of Pseudo Dyonisius and it is only here that he quotes them. In the other parts of the book although the influence is noted, the foundations have been set and are solid and the author or builder can construct with freedom. To prove this thesis, 2 examples are presented: the theme of darkness and the coincidence of opposites. This exercise shows how and why Pseudo Dyonisius has been accepted into the history of the theology. It also deepens the meaning of the Nicolas of Cusa's theology

Enhancing Pseudo-Telepathy in the Magic Square Game

Science.gov (United States)

Pawela, Łukasz; Gawron, Piotr; Puchała, Zbigniew; Sładkowski, Jan

2013-01-01

We study the possibility of reversing an action of a quantum channel. Our principal objective is to find a specific channel that reverses as accurately as possible an action of a given quantum channel. To achieve this goal we use semidefinite programming. We show the benefits of our method using the quantum pseudo-telepathy Magic Square game with noise. Our strategy is to move the pseudo-telepathy region to higher noise values. We show that it is possible to reverse the action of a noise channel using semidefinite programming. PMID:23762246

The characteristics of failure among students who experienced pseudo thinking

Science.gov (United States)

Anggraini, D.; Kusmayadi, T. A.; Pramudya, I.

2018-04-01

The purpose of this research is to describe the thinking process of students who experienced pseudo thinking when solving the straight line equation. The result of this study shows the characteristics of error that caused students to experience pseudo thinking when solving the problem and their relation with students’ metacognition skill. This qualitative research was conducted in State 16 Junior High School in Surakarta, Indonesia during the odd semester of 2017/2018 academic year. The subjects of the study were students Junior High School students of 8th grade chosen using purposive sampling technique. Data were collected through the administration of think aloud method. The result showed that the characteristics of errors among the subjects are: 1) the answers resulted from pseudo thinking when solving the problem were obtained from the spontaneous, fast, unconscious and uncontrolled thinking process; 2) students had misconception; 3) students had tendency to memorize the formula and imitate the completion procedure; 4) students experienced fuzzy memory when solving the problem. From the mistakes among students who experienced pseudo thinking, their metacognition ability could be inferred.

On the Relativistic Origin of Pseudo spin Symmetry in Nuclei

International Nuclear Information System (INIS)

Leviatan, A.

1998-01-01

We review the concept of pseudo spin symmetry and its role in nuclear spectroscopy. We survey the attempts to arrive at a microscopic understanding of this symmetry. In particular, we show that pseudo spin symmetry in nuclei could arise from nucleons moving in a relativistic mean field which has an attractive scalar (Vs) and repulsive vector (Vv) potential nearly equal in magnitude but opposite in sign. We show that the generators of pseudo spin symmetry are the non-relativistic limit of the generators of an SU(2) symmetry which leaves invariant the Dirac Hamiltonian with Vs 2= -Vv. Furthermore within this framework, we demonstrate that this symmetry may be approximately conserved for realistic scalar and vector potentials

Pseudo-BINPUT, a free formal input package for Fortran programmes

International Nuclear Information System (INIS)

Gubbins, M.E.

1977-11-01

Pseudo - BINPUT is an input package for reading free format data in codeword control in a FORTRAN programme. To a large degree it mimics in function the Winfrith Subroutine Library routine BINPUT. By using calls of the data input package DECIN to mimic the input routine BINPUT, Pseudo - BINPUT combines some of the advantages of both systems. (U.K.)

Crystal structure of a looped-chain CoII coordination polymer: catena-poly[[bis-(nitrato-κO)cobalt(II)]bis-[μ-bis-(pyridin-3-ylmeth-yl)sulfane-κ2N:N'

Science.gov (United States)

Moon, Suk-Hee; Seo, Joobeom; Park, Ki-Min

2017-11-01

The asymmetric unit of the title compound, [Co(NO 3 ) 2 (C 12 H 12 N 2 S) 2 ] n , contains a bis-(pyridin-3-ylmeth-yl)sulfane ( L ) ligand, an NO 3 - anion and half a Co II cation, which lies on an inversion centre. The Co II cation is six-coordinated, being bound to four pyridine N atoms from four symmetry-related L ligands. The remaining coordination sites are occupied by two O atoms from two symmetry-related nitrate anions in a monodentate manner. Thus, the Co II centre adopts a distorted octa-hedral geometry. Two symmetry-related L ligands are connected by two symmetry-related Co II cations, forming a 20-membered cyclic dimer, in which the Co II atoms are separated by 10.2922 (7) Å. The cyclic dimers are connected to each other by sharing Co II atoms, giving rise to the formation of an infinite looped chain propagating along the [101] direction. Inter-molecular C-H⋯π (H⋯ring centroid = 2.89 Å) inter-actions between one pair of corresponding L ligands and C-H⋯O hydrogen bonds between the L ligands and the nitrate anions occur in the looped chain. In the crystal, adjacent looped chains are connected by inter-molecular π-π stacking inter-actions [centroid-to-centroid distance = 3.8859 (14) Å] and C-H⋯π hydrogen bonds (H⋯ring centroid = 2.65 Å), leading to the formation of layers parallel to (101). These layers are further connected through C-H⋯O hydrogen bonds between the layers, resulting in the formation of a three-dimensional supra-molecular architecture.

Pseudo-Kaehler quantization on flag manifolds

International Nuclear Information System (INIS)

Karabegov, A.V.

1997-07-01

A unified approach to geometric, symbol and deformation quantizations on a generalized flag manifold endowed with an invariant pseudo-Kaehler structure is proposed. In particular cases we arrive at Berezin's quantization via covariant and contravariant symbols. (author). 16 refs

Pseudo Landau levels and quantum oscillations in strained Weyl semimetals

Science.gov (United States)

Alisultanov, Z. Z.

2018-05-01

The crystal lattice deformation in Weyl materials where the two chiralities are separated in momentum space leads to the appearance of gauge pseudo-fields. We investigated the pseudo-magnetic field induced quantum oscillations in strained Weyl semimetal (WSM). In contrast to all previous works on this problem, we use here a more general tilted Hamiltonian. Such Hamiltonian, seems to be is more suitable for a strained WSMs. We have shown that a pseudo-magnetic field induced magnetization of strained WSM is nonzero due to the fact that electric field (gradient of the deformation potential) is induced simultaneously with the pseudo-magnetic field. This related with fact that the pseudo Landau levels (LLs) in strained WSM are differ in vicinities of different WPs due to the presence of tilt in spectrum. Such violation of the equivalence between Weyl points (WPs) leads to modulation of quantum oscillations. We also showed that magnetization magnitude can be changed by application of an external electric field. In particular, it can be reduced to zero. The possibility of controlling of the magnetization by an electric field is interesting both from a fundamental point of view (a new type of magneto-electric effect) and application point of view (additional possibility to control diamagnetism of deformed WSMs). Finally, a coexistence of type-I and type-II Weyl fermions is possible in the system under investigation. Such phase is absolutely new for physics of topological systems.

Fuzzy Geometry of Commutative Spaces and Quantum Dynamics

International Nuclear Information System (INIS)

Mayburov, S.N.

2016-01-01

Fuzzy topology and geometry considered as the possible mathematical framework for novel quantum-mechanical formalism. In such formalism the states of massive particle m correspond to the elements of fuzzy manifold called fuzzy points. Due to the manifold weak topology, m space coordinate x acquires principal uncertainty σ_x and described by the positive, normalized density w(r-vector , t) in 3-dimensional case. It’s shown that the evolution of m state on such 3-dimensional manifold corresponds to Shroedinger dynamics of massive quantum particle

Protonated serotonin: Geometry, electronic structures and photophysical properties

Science.gov (United States)

Omidyan, Reza; Amanollahi, Zohreh; Azimi, Gholamhassan

2017-07-01

The geometry and electronic structures of protonated serotonin have been investigated by the aim of MP2 and CC2 methods. The relative stabilities, transition energies and geometry of sixteen different protonated isomers of serotonin have been presented. It has been predicted that protonation does not exhibit essential alteration on the S1 ← S0 electronic transition energy of serotonin. Instead, more complicated photophysical nature in respect to its neutral analogue is suggested for protonated system owing to radiative and non-radiative deactivation pathways. In addition to hydrogen detachment (HD), hydrogen/proton transfer (H/PT) processes from ammonium to indole ring along the NH+⋯ π hydrogen bond have been predicted as the most important photophysical consequences of SERH+ at S1 excited state. The PT processes is suggested to be responsible for fluorescence of SERH+ while the HD driving coordinate is proposed for elucidation of its nonradiative deactivation mechanism.

Genetics Home Reference: intestinal pseudo-obstruction

Science.gov (United States)

... A characteristic of X-linked inheritance is that fathers cannot pass X-linked traits to their sons. Intestinal pseudo-obstruction caused by ACTG2 gene mutations is inherited in an autosomal dominant pattern , which means one copy of the altered ...

Spin dynamics in the pseudo-gap state of a high-temperature superconductor

Energy Technology Data Exchange (ETDEWEB)

Hinkov, V; Lin, C T; Chen, D P; Keimer, B [Max Planck Inst Solid State Res, D-70569 Stuttgart, (Germany); Bourges, P; Pailhes, S; Sidis, Y [CEA, CNRS, CE Saclay, Lab Leon Brillouin, F-91191 Gif Sur Yvette, (France); Ivanov, A [Inst Max Von Laue Paul Langevin, F-38042 Grenoble, (France); Frost, C D; Perring, T G [Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, (United Kingdom)

2007-07-01

The pseudo-gap is one of the most pervasive phenomena of high-temperature superconductors. It is attributed either to incoherent Cooper pairing setting in above the superconducting transition temperature, Tc, or to a hidden order parameter competing with superconductivity. Here, we use inelastic neutron scattering from under-doped YBa{sub 2}Cu{sub 3}O{sub 6.6} to show that the dispersion relations of spin excitations in the superconducting and pseudo-gap states are qualitatively different. Specifically, the extensively studied 'hour glass' shape of the magnetic dispersions in the superconducting state is no longer discernible in the pseudo-gap state and we observe an unusual 'vertical' dispersion with pronounced in-plane anisotropy. The differences between superconducting and pseudo-gap states are thus more profound than generally believed, suggesting a competition between these two states. Whereas the high-energy excitations are common to both states and obey the symmetry of the copper oxide square lattice, the low-energy excitations in the pseudo-gap state may be indicative of collective fluctuations towards a state with broken orientational symmetry predicted in theoretical work. (authors)

A domain decomposition method for pseudo-spectral electromagnetic simulations of plasmas

International Nuclear Information System (INIS)

Vay, Jean-Luc; Haber, Irving; Godfrey, Brendan B.

2013-01-01

Pseudo-spectral electromagnetic solvers (i.e. representing the fields in Fourier space) have extraordinary precision. In particular, Haber et al. presented in 1973 a pseudo-spectral solver that integrates analytically the solution over a finite time step, under the usual assumption that the source is constant over that time step. Yet, pseudo-spectral solvers have not been widely used, due in part to the difficulty for efficient parallelization owing to global communications associated with global FFTs on the entire computational domains. A method for the parallelization of electromagnetic pseudo-spectral solvers is proposed and tested on single electromagnetic pulses, and on Particle-In-Cell simulations of the wakefield formation in a laser plasma accelerator. The method takes advantage of the properties of the Discrete Fourier Transform, the linearity of Maxwell’s equations and the finite speed of light for limiting the communications of data within guard regions between neighboring computational domains. Although this requires a small approximation, test results show that no significant error is made on the test cases that have been presented. The proposed method opens the way to solvers combining the favorable parallel scaling of standard finite-difference methods with the accuracy advantages of pseudo-spectral methods

Decoupling limit and throat geometry of non-susy D3 brane

Energy Technology Data Exchange (ETDEWEB)

Nayek, Kuntal, E-mail: kuntal.nayek@saha.ac.in; Roy, Shibaji, E-mail: shibaji.roy@saha.ac.in

2017-03-10

Recently it has been shown by us that, like BPS Dp branes, bulk gravity gets decoupled from the brane even for the non-susy Dp branes of type II string theories indicating a possible extension of AdS/CFT correspondence for the non-supersymmetric case. In that work, the decoupling of gravity on the non-susy Dp branes has been shown numerically for the general case as well as analytically for some special case. Here we discuss the decoupling limit and the throat geometry of the non-susy D3 brane when the charge associated with the brane is very large. We show that in the decoupling limit the throat geometry of the non-susy D3 brane, under appropriate coordinate change, reduces to the Constable–Myers solution and thus confirming that this solution is indeed the holographic dual of a (non-gravitational) gauge theory discussed there. We also show that when one of the parameters of the solution takes a specific value, it reduces, under another coordinate change, to the five-dimensional solution obtained by Csaki and Reece, again confirming its gauge theory interpretation.

Coordination kinetics of different metal ions with the amidoximated polyacrylonitrile nanofibrous membranes and catalytic behaviors of their complexes

Energy Technology Data Exchange (ETDEWEB)

Li, Fu; Dong, Yong Chun; Kang, Wei Min; Cheng, Bowen; Qu, Xiang; Cui, Guixin [School of Textiles, Tianjin Polytechnic University, Tianjin (China)

2016-12-15

Two transition metal ions (Fe{sup 3+} and Cu{sup 2+}) and a rare earth metal ion (Ce{sup 3+}) were selected to coordinate with amidoximated polyacrylonitrile (PAN) nanofibrous membrane for preparing three metal modified PAN nanofibrous membrane complexes (M-AO-n-PANs, M = Fe, Cu, or Ce) as the heterogeneous Fenton catalysts for the dye degradation in water under visible irradiation. The coordination kinetics of three metal ions with modified PAN nanofibrous membranes was studied and the catalytic properties of the resulting complexes were also compared. The results indicated that increasing metal ion concentrations in solution or higher coordination temperature led to a significant increase in metal content, particularly in Fe and Cu contents of the complexes. Their coordination process could be described using Langmuir isotherm and pseudo-second-order kinetic equations. Moreover, Fe-AO-n-PAN had the best photocatalytic efficiency for the dye degradation in acidic medium, but a lower photocatalytic activity than Cu-AO-n-PAN in alkali medium.

Phenomenology of a pseudo-scalar inflaton: naturally large nongaussianity

International Nuclear Information System (INIS)

Barnaby, Neil; Namba, Ryo; Peloso, Marco

2011-01-01

Many controlled realizations of chaotic inflation employ pseudo-scalar axions. Pseudo-scalars φ are naturally coupled to gauge fields through cφF F-tilde . In the presence of this coupling, gauge field quanta are copiously produced by the rolling inflaton. The produced gauge quanta, in turn, source inflaton fluctuations via inverse decay. These new cosmological perturbations add incoherently with the ''vacuum'' perturbations, and are highly nongaussian. This provides a natural mechanism to generate large nongaussianity in single or multi field slow-roll inflation. The resulting phenomenological signatures are highly distinctive: large nongaussianity of (nearly) equilateral shape, in addition to detectably large values of both the scalar spectral tilt and tensor-to-scalar ratio (both being typical of large field inflation). The WMAP bound on nongaussianity implies that the coupling c of the pseudo-scalar inflaton to any gauge field must be smaller than about 10 2 M p −1

"Fooling fido"--chemical and behavioral studies of pseudo-explosive canine training aids.

Science.gov (United States)

Kranz, William D; Strange, Nicholas A; Goodpaster, John V

2014-12-01

Genuine explosive materials are traditionally employed in the training and testing of explosive-detecting canines so that they will respond reliably to these substances. However, challenges arising from the acquisition, storage, handling, and transportation of explosives have given rise to the development of "pseudo-explosive" training aids. These products attempt to emulate the odor of real explosives while remaining inert. Therefore, a canine trained on a pseudo-explosive should respond to its real-life analog. Similarly, a canine trained on an actual explosive should respond to the pseudo-explosive as if it was real. This research tested those assumptions with a focus on three explosives: single-base smokeless powder, 2,4,6-trinitrotoluene (TNT), and a RDX-based plastic explosive (Composition C-4). Using gas chromatography-mass spectrometry with solid phase microextraction as a pre-concentration technique, we determined that the volatile compounds given off by pseudo-explosive products consisted of various solvents, known additives from explosive formulations, and common impurities present in authentic explosives. For example, simulated smokeless powders emitted terpenes, 2,4-dinitrotoluene, diphenylamine, and ethyl centralite. Simulated TNT products emitted 2,4- and 2,6-dinitrotoluene. Simulated C-4 products emitted cyclohexanone, 2-ethyl-1-hexanol, and dimethyldinitrobutane. We also conducted tests to determine whether canines trained on pseudo-explosives are capable of alerting to genuine explosives and vice versa. The results show that canines trained on pseudo-explosives performed poorly at detecting all but the pseudo-explosives they are trained on. Similarly, canines trained on actual explosives performed poorly at detecting all but the actual explosives on which they were trained.

Full-spectrum light management by pseudo-disordered moth-eye structures for thin film solar cells.

Science.gov (United States)

Liu, Xiaojun; Da, Yun; Xuan, Yimin

2017-08-07

In this paper, the role of pseudo-disordered moth-eye structures on the optical features for application to thin-film solar cells is investigated to realize the superior light management for the full-spectrum solar energy utilization, compared with some ordered structures. Without loss of generality, the c-Si thin film solar cell is taken as the example. The results demonstrate that the fluctuations introduced into the geometry parameters of moth-eye elements can lead to the remarkable absorption enhancement in the wavelength region of 0.3-1.1 μm and high transmission in the wavelength range of 1.1-2.5 μm. Two mechanisms including the increasing spectral density of modes and the intensive forescattering intensity are identified to be responsible for the absorption enhancement. In addition, the optical characteristics of the moth-eye surface with both disordered height and disordered diameter are insensitive to the incident angle.